1766 lines
46 KiB
Plaintext
1766 lines
46 KiB
Plaintext
# two molecules DGEBA (diepoxy) and one DETA (linker)
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118 atoms
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123 bonds
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221 angles
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302 dihedrals
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115 impropers
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11 atom types
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19 bond types
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50 angle types
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66 dihedral types
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22 improper types
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10 30 xlo xhi
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-10 20 ylo yhi
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-15 10 zlo zhi
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Atom Type Labels
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1 c2
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2 c3m
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3 o3e
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4 cp
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5 c
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6 c3
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7 oc
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8 hc
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9 na
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10 hn
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11 ho
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Bond Type Labels
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1 c2-hc
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2 c3m-c2
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3 c2-oc
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4 c3m-o3e
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5 c3m-c3m
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6 c3m-hc
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7 cp-cp
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8 cp-oc
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9 cp-hc
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10 cp-c
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11 c-c3
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12 c3-hc
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13 c2-na
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14 na-hn
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15 c2-c2
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16 c2-c3
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17 c3-oc
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18 oc-ho
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19 c3m-oc
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Angle Type Labels
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1 c3m-c2-hc
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2 hc-c2-hc
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3 oc-c2-hc
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4 c3m-c2-oc
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5 c2-c3m-o3e
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6 c2-c3m-c3m
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7 c2-c3m-hc
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8 c3m-c3m-o3e
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9 o3e-c3m-hc
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10 c3m-c3m-hc
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11 hc-c3m-hc
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12 c3m-o3e-c3m
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13 cp-cp-cp
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14 cp-cp-oc
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15 cp-cp-hc
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16 cp-cp-c
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17 cp-c-c3
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18 cp-c-cp
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19 c3-c-c3
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20 c-c3-hc
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21 hc-c3-hc
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22 c2-oc-cp
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23 c2-na-c2
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24 c2-na-hn
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25 c2-c2-na
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26 hc-c2-na
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27 c2-c2-hc
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28 hn-na-hn
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29 c3m-c3m-c2
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30 c3-c2-hc
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31 c3-c2-na
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32 c2-c3-c2
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33 c2-c3-hc
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34 c2-c3-oc
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35 oc-c3-hc
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36 c3-c2-oc
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37 c3-oc-ho
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38 hc-c3m-o3e
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39 hc-c3m-c3m
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40 oc-c2-c3m
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41 hc-c2-c3m
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42 c3m-c2-na
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43 c2-c3m-c2
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44 c2-c3m-oc
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45 oc-c3m-hc
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46 c3m-oc-ho
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47 na-c2-c3
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48 hc-c2-c3
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49 oc-c2-c3
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50 ho-oc-c3
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Dihedral Type Labels
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1 hc-c2-c3m-o3e
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2 hc-c2-c3m-c3m
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3 hc-c2-c3m-hc
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4 oc-c2-c3m-o3e
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5 oc-c2-c3m-c3m
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6 oc-c2-c3m-hc
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7 hc-c2-oc-cp
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8 c3m-c2-oc-cp
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9 c2-c3m-o3e-c3m
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10 hc-c3m-o3e-c3m
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11 c2-c3m-c3m-o3e
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12 c2-c3m-c3m-hc
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13 o3e-c3m-c3m-hc
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14 hc-c3m-c3m-hc
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15 cp-cp-cp-cp
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16 cp-cp-cp-hc
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17 cp-cp-cp-oc
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18 oc-cp-cp-hc
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19 cp-cp-oc-c2
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20 hc-cp-cp-hc
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21 cp-cp-cp-c
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22 c-cp-cp-hc
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23 cp-cp-c-c3
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24 cp-cp-c-cp
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25 cp-c-c3-hc
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26 c3-c-c3-hc
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27 c2-c2-na-c2
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28 hc-c2-na-c2
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29 c2-c2-na-hn
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30 hc-c2-na-hn
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31 na-c2-c2-na
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32 hc-c2-c2-na
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33 hc-c2-c2-hc
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34 c3m-c3m-c2-oc
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35 c3m-c3m-c2-hc
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36 o3e-c3m-c2-oc
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37 o3e-c3m-c2-hc
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38 hc-c3m-c2-oc
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39 hc-c3m-c2-hc
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40 hc-c2-c3-c2
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41 hc-c2-c3-hc
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42 hc-c2-c3-oc
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43 na-c2-c3-c2
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44 na-c2-c3-hc
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45 na-c2-c3-oc
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46 c3-c2-na-c2
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47 c3-c2-na-hn
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48 oc-c2-c3-c2
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49 oc-c2-c3-hc
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50 oc-c2-c3-oc
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51 c3-c2-oc-cp
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52 c2-c3-oc-ho
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53 hc-c3-oc-ho
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54 hc-c3m-c3m-o3e
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55 hc-c2-c3m-c2
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56 hc-c2-c3m-oc
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57 na-c2-c3m-c2
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58 na-c2-c3m-hc
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59 na-c2-c3m-oc
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60 c3m-c2-na-c2
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61 oc-c2-c3m-c2
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62 oc-c2-c3m-oc
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63 c2-c3m-oc-ho
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64 hc-c3m-oc-ho
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65 ho-oc-c3-c2
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66 ho-oc-c3-hc
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Improper Type Labels
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1 cp-cp-cp-oc
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2 cp-cp-cp-hc
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3 cp-cp-cp-c
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4 c2-na-c2-hn
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5 c2-na-hn-hn
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6 zero6
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7 zero7
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8 zero8
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9 zero9
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10 zero10
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11 zero11
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12 zero12
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13 zero13
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14 zero14
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15 zero15
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16 zero16
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17 zero17
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18 zero18
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19 zero19
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20 zero20
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21 zero21
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22 c2-na-c2-c2
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Masses
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1 12.011150
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2 12.011150
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3 15.999400
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4 12.011150
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5 12.011150
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6 12.011150
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7 15.999400
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8 1.007970
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9 14.006700
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10 1.007970
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11 1.007970
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Pair Coeffs # lj/class2/coul/long
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1 0.0540000000 4.0100000000
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2 0.0540000000 4.0100000000
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3 0.2400000000 3.5350000000
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4 0.0640000000 4.0100000000
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5 0.0540000000 4.0100000000
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6 0.0540000000 4.0100000000
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7 0.2400000000 3.5350000000
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8 0.0200000000 2.7000000000
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9 0.0650000000 4.0700000000
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10 0.0130000000 1.0980000000
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11 0.0130000000 1.0980000000
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Bond Coeffs # class2
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1 1.1010 345.0000 -691.8900 844.6000
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2 1.5300 299.6700 -501.7700 679.8100
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3 1.4200 400.3954 -835.1951 1313.0142
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4 1.4200 400.3954 -835.1951 1313.0142
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5 1.5300 299.6700 -501.7700 679.8100
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6 1.1010 345.0000 -691.8900 844.6000
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7 1.4170 470.8361 -627.6179 1327.6345
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8 1.3768 428.8798 -738.2351 1114.9655
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9 1.0982 372.8251 -803.4526 894.3173
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10 1.5010 321.9021 -521.8208 572.1628
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11 1.5300 299.6700 -501.7700 679.8100
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12 1.1010 345.0000 -691.8900 844.6000
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13 1.4570 365.8052 -699.6368 998.4842
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14 1.0060 466.7400 -1073.6018 1251.1056
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15 1.5300 299.6700 -501.7700 679.8100
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16 1.5300 299.6700 -501.7700 679.8100
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17 1.4200 400.3954 -835.1951 1313.0142
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18 0.9650 532.5062 -1282.9050 2004.7658
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19 1.4200 400.3954 -835.1951 1313.0142
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Angle Coeffs # class2
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1 110.7700 41.4530 -10.6040 5.1290
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2 107.6600 39.6410 -12.9210 -2.4318
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3 108.7280 58.5446 -10.8088 -12.4006
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4 111.2700 54.5381 -8.3642 -13.0838
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5 111.2700 54.5381 -8.3642 -13.0838
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6 112.6700 39.5160 -7.4430 -9.5583
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7 110.7700 41.4530 -10.6040 5.1290
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8 111.2700 54.5381 -8.3642 -13.0838
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9 108.7280 58.5446 -10.8088 -12.4006
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10 110.7700 41.4530 -10.6040 5.1290
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11 107.6600 39.6410 -12.9210 -2.4318
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12 104.5000 35.7454 -10.0067 -6.2729
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13 118.9000 61.0226 -34.9931 0.0000
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14 123.4200 73.6781 -21.6787 0.0000
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15 117.9400 35.1558 -12.4682 0.0000
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16 120.0500 44.7148 -22.7352 0.0000
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17 108.4000 43.9594 -8.3924 -9.3379
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18 111.0000 44.3234 -9.4454 0.0000
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19 112.6700 39.5160 -7.4430 -9.5583
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20 110.7700 41.4530 -10.6040 5.1290
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21 107.6600 39.6410 -12.9210 -2.4318
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22 102.9695 38.9739 -6.2595 -8.1710
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23 112.4436 47.2337 -10.6612 -10.2062
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24 110.9538 50.8652 -4.4522 -10.0298
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25 111.9100 60.7147 -13.3366 -13.0785
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26 110.6204 51.3137 -6.7198 -2.6003
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27 110.7700 41.4530 -10.6040 5.1290
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28 107.0671 45.2520 -7.5558 -9.5120
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29 112.6700 39.5160 -7.4430 -9.5583
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30 110.7700 41.4530 -10.6040 5.1290
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31 111.9100 60.7147 -13.3366 -13.0785
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32 112.6700 39.5160 -7.4430 -9.5583
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33 110.7700 41.4530 -10.6040 5.1290
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34 111.2700 54.5381 -8.3642 -13.0838
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35 108.7280 58.5446 -10.8088 -12.4006
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36 111.2700 54.5381 -8.3642 -13.0838
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37 105.8000 52.7061 -12.1090 -9.8681
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38 108.7280 58.5446 -10.8088 -12.4006
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39 110.7700 41.4530 -10.6040 5.1290
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40 111.2700 54.5381 -8.3642 -13.0838
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41 110.7700 41.4530 -10.6040 5.1290
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42 111.9100 60.7147 -13.3366 -13.0785
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43 112.6700 39.5160 -7.4430 -9.5583
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44 111.2700 54.5381 -8.3642 -13.0838
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45 108.7280 58.5446 -10.8088 -12.4006
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46 105.8000 52.7061 -12.1090 -9.8681
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47 111.9100 60.7147 -13.3366 -13.0785
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48 110.7700 41.4530 -10.6040 5.1290
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49 111.2700 54.5381 -8.3642 -13.0838
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50 105.8000 52.7061 -12.1090 -9.8681
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Dihedral Coeffs # class2
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1 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000
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2 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000
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3 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000
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4 -0.1820 0.0000 -0.1084 0.0000 -0.7047 0.0000
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5 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000
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6 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000
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7 0.9513 0.0000 0.1155 0.0000 0.0720 0.0000
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8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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9 -0.5203 0.0000 -0.3028 0.0000 -0.3450 0.0000
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10 0.5302 0.0000 0.0000 0.0000 -0.3966 0.0000
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11 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000
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12 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000
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13 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000
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14 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000
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15 8.3667 0.0000 1.1932 0.0000 0.0000 0.0000
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16 0.0000 0.0000 3.9661 0.0000 0.0000 0.0000
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17 0.0000 0.0000 4.8498 0.0000 0.0000 0.0000
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18 0.0000 0.0000 1.7234 0.0000 0.0000 0.0000
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19 0.0000 0.0000 1.5000 0.0000 0.0000 0.0000
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20 0.0000 0.0000 1.8769 0.0000 0.0000 0.0000
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21 0.0000 0.0000 4.4072 0.0000 0.0000 0.0000
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22 0.0000 0.0000 1.5590 0.0000 0.0000 0.0000
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23 -0.2802 0.0000 -0.0678 0.0000 -0.0122 0.0000
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24 -0.2802 0.0000 -0.0678 0.0000 -0.0122 0.0000
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25 -0.0228 0.0000 0.0280 0.0000 -0.1863 0.0000
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26 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000
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27 -0.1406 0.0000 0.4168 0.0000 0.0150 0.0000
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28 0.1904 0.0000 -0.1342 0.0000 -0.2460 0.0000
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29 -1.1506 0.0000 -0.6344 0.0000 -0.1845 0.0000
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30 -0.5187 0.0000 -0.4837 0.0000 -0.1692 0.0000
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31 0.3805 0.0000 0.3547 0.0000 -0.1102 0.0000
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32 -0.2428 0.0000 0.4065 0.0000 -0.3079 0.0000
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33 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000
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34 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000
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35 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000
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36 -0.1820 0.0000 -0.1084 0.0000 -0.7047 0.0000
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37 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000
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38 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000
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39 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000
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40 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000
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41 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000
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42 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000
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43 0.1764 0.0000 0.1766 0.0000 -0.5206 0.0000
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44 -0.2428 0.0000 0.4065 0.0000 -0.3079 0.0000
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45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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46 -0.1406 0.0000 0.4168 0.0000 0.0150 0.0000
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47 -1.1506 0.0000 -0.6344 0.0000 -0.1845 0.0000
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48 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000
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49 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000
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50 -0.1820 0.0000 -0.1084 0.0000 -0.7047 0.0000
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51 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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52 -0.6732 0.0000 -0.4778 0.0000 -0.1670 0.0000
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53 0.1863 0.0000 -0.4338 0.0000 -0.2121 0.0000
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54 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000
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55 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000
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56 -0.1435 0.0000 0.2530 0.0000 -0.0905 0.0000
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57 0.1764 0.0000 0.1766 0.0000 -0.5206 0.0000
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58 -0.2428 0.0000 0.4065 0.0000 -0.3079 0.0000
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59 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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60 -0.1406 0.0000 0.4168 0.0000 0.0150 0.0000
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61 0.7137 0.0000 0.2660 0.0000 -0.2545 0.0000
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62 -0.1820 0.0000 -0.1084 0.0000 -0.7047 0.0000
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63 -0.6732 0.0000 -0.4778 0.0000 -0.1670 0.0000
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64 0.1863 0.0000 -0.4338 0.0000 -0.2121 0.0000
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65 -0.6732 0.0000 -0.4778 0.0000 -0.1670 0.0000
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66 0.1863 0.0000 -0.4338 0.0000 -0.2121 0.0000
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Improper Coeffs # class2
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1 13.0421 0.0000 # cp-cp-cp-oc
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2 4.8912 0.0000 # cp-cp-cp-hc
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3 7.8153 0.0000 # cp-cp-cp-c
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4 0.0000 0.0000 # c2-na-c2-hn
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5 0.0000 0.0000 # c2-na-hn-hn
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6 0.0000 0.0000
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7 0.0000 0.0000
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8 0.0000 0.0000
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9 0.0000 0.0000
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10 0.0000 0.0000
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11 0.0000 0.0000
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12 0.0000 0.0000
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13 0.0000 0.0000
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14 0.0000 0.0000
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15 0.0000 0.0000
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16 0.0000 0.0000
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17 0.0000 0.0000
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18 0.0000 0.0000
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19 0.0000 0.0000
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20 0.0000 0.0000
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21 0.0000 0.0000
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22 0.0000 0.0000 # c2-na-c2-c2
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BondBond Coeffs
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1 3.3872 1.5300 1.1010
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2 5.3316 1.1010 1.1010
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3 23.1979 1.4200 1.1010
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4 11.4318 1.5300 1.4200
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5 11.4318 1.5300 1.4200
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6 0.0000 1.5300 1.5300
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7 3.3872 1.5300 1.1010
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8 11.4318 1.5300 1.4200
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9 23.1979 1.4200 1.1010
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10 3.3872 1.5300 1.1010
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11 5.3316 1.1010 1.1010
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12 -7.1131 1.4200 1.4200
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13 68.2856 1.4170 1.4170
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14 48.4754 1.4170 1.3768
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15 1.0795 1.4170 1.0982
|
|
16 12.0676 1.4170 1.5010
|
|
17 0.0000 1.5010 1.5300
|
|
18 0.0000 1.5010 1.5010
|
|
19 0.0000 1.5300 1.5300
|
|
20 3.3872 1.5300 1.1010
|
|
21 5.3316 1.1010 1.1010
|
|
22 0.0000 1.4200 1.3768
|
|
23 -2.1113 1.4570 1.4570
|
|
24 -6.4168 1.4570 1.0060
|
|
25 4.6217 1.5300 1.4570
|
|
26 12.4260 1.1010 1.4570
|
|
27 3.3872 1.5300 1.1010
|
|
28 -1.8749 1.0060 1.0060
|
|
29 0.0000 1.5300 1.5300
|
|
30 3.3872 1.5300 1.1010
|
|
31 4.6217 1.5300 1.4570
|
|
32 0.0000 1.5300 1.5300
|
|
33 3.3872 1.5300 1.1010
|
|
34 11.4318 1.5300 1.4200
|
|
35 23.1979 1.4200 1.1010
|
|
36 11.4318 1.5300 1.4200
|
|
37 -9.6879 1.4200 0.9650
|
|
38 23.1979 1.1010 1.4200
|
|
39 3.3872 1.1010 1.5300
|
|
40 11.4318 1.4200 1.5300
|
|
41 3.3872 1.1010 1.5300
|
|
42 4.6217 1.5300 1.4570
|
|
43 0.0000 1.5300 1.5300
|
|
44 11.4318 1.5300 1.4200
|
|
45 23.1979 1.4200 1.1010
|
|
46 -9.6879 1.4200 0.9650
|
|
47 4.6217 1.4570 1.5300
|
|
48 3.3872 1.1010 1.5300
|
|
49 11.4318 1.4200 1.5300
|
|
50 -9.6879 0.9650 1.4200
|
|
|
|
BondAngle Coeffs
|
|
|
|
1 20.7540 11.4210 1.5300 1.1010
|
|
2 18.1030 18.1030 1.1010 1.1010
|
|
3 55.3270 4.6189 1.4200 1.1010
|
|
4 2.6868 20.4033 1.5300 1.4200
|
|
5 2.6868 20.4033 1.5300 1.4200
|
|
6 8.0160 8.0160 1.5300 1.5300
|
|
7 20.7540 11.4210 1.5300 1.1010
|
|
8 2.6868 20.4033 1.5300 1.4200
|
|
9 55.3270 4.6189 1.4200 1.1010
|
|
10 20.7540 11.4210 1.5300 1.1010
|
|
11 18.1030 18.1030 1.1010 1.1010
|
|
12 -2.8112 -2.8112 1.4200 1.4200
|
|
13 28.8708 28.8708 1.4170 1.4170
|
|
14 58.4790 107.6806 1.4170 1.3768
|
|
15 20.0033 24.2183 1.4170 1.0982
|
|
16 31.0771 47.0579 1.4170 1.5010
|
|
17 0.0000 0.0000 1.5010 1.5300
|
|
18 0.0000 0.0000 1.5010 1.5010
|
|
19 8.0160 8.0160 1.5300 1.5300
|
|
20 20.7540 11.4210 1.5300 1.1010
|
|
21 18.1030 18.1030 1.1010 1.1010
|
|
22 0.0000 0.0000 1.4200 1.3768
|
|
23 -7.2229 -7.2229 1.4570 1.4570
|
|
24 31.8096 20.5799 1.4570 1.0060
|
|
25 6.0876 16.5702 1.5300 1.4570
|
|
26 13.4582 42.4332 1.1010 1.4570
|
|
27 20.7540 11.4210 1.5300 1.1010
|
|
28 28.0322 28.0322 1.0060 1.0060
|
|
29 8.0160 8.0160 1.5300 1.5300
|
|
30 20.7540 11.4210 1.5300 1.1010
|
|
31 6.0876 16.5702 1.5300 1.4570
|
|
32 8.0160 8.0160 1.5300 1.5300
|
|
33 20.7540 11.4210 1.5300 1.1010
|
|
34 2.6868 20.4033 1.5300 1.4200
|
|
35 55.3270 4.6189 1.4200 1.1010
|
|
36 2.6868 20.4033 1.5300 1.4200
|
|
37 28.5800 18.9277 1.4200 0.9650
|
|
38 4.6189 55.3270 1.1010 1.4200
|
|
39 11.4210 20.7540 1.1010 1.5300
|
|
40 20.4033 2.6868 1.4200 1.5300
|
|
41 11.4210 20.7540 1.1010 1.5300
|
|
42 6.0876 16.5702 1.5300 1.4570
|
|
43 8.0160 8.0160 1.5300 1.5300
|
|
44 2.6868 20.4033 1.5300 1.4200
|
|
45 55.3270 4.6189 1.4200 1.1010
|
|
46 28.5800 18.9277 1.4200 0.9650
|
|
47 16.5702 6.0876 1.4570 1.5300
|
|
48 11.4210 20.7540 1.1010 1.5300
|
|
49 20.4033 2.6868 1.4200 1.5300
|
|
50 18.9277 28.5800 0.9650 1.4200
|
|
|
|
AngleAngle Coeffs
|
|
|
|
1 0.0000 0.0000 0.0000 118.9000 123.4200 123.4200
|
|
2 0.0000 0.0000 0.0000 118.9000 117.9400 117.9400
|
|
3 0.0000 0.0000 0.0000 118.9000 120.0500 120.0500
|
|
4 0.0000 0.0000 0.0000 112.4436 110.9538 110.9538
|
|
5 0.0000 0.0000 0.0000 110.9538 107.0671 110.9538
|
|
6 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700
|
|
7 0.1689 2.5926 3.9177 111.2700 108.7280 110.7700
|
|
8 2.4259 2.1283 2.4259 108.7280 107.6600 108.7280
|
|
9 -0.8330 -0.8330 -3.5744 112.6700 111.2700 111.2700
|
|
10 0.1689 2.5926 3.9177 111.2700 108.7280 110.7700
|
|
11 -1.3199 -1.3199 0.1184 112.6700 110.7700 110.7700
|
|
12 0.1689 2.5926 3.9177 111.2700 108.7280 110.7700
|
|
13 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700
|
|
14 2.4259 2.1283 2.4259 108.7280 107.6600 108.7280
|
|
15 0.0000 0.0000 0.0000 108.4000 112.6700 108.4000
|
|
16 0.0000 0.0000 0.0000 111.0000 108.4000 108.4000
|
|
17 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700
|
|
18 -0.3157 -0.3157 -0.3157 107.6600 107.6600 107.6600
|
|
19 2.4286 0.5381 -2.5301 110.7700 110.6204 111.9100
|
|
20 2.4321 2.4321 -3.5496 107.6600 110.6204 110.6204
|
|
21 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700
|
|
22 0.0000 0.0000 0.0000 112.4436 112.4436 112.4436
|
|
|
|
AngleAngleTorsion Coeffs
|
|
|
|
1 -20.2006 110.7700 111.2700
|
|
2 -16.1640 110.7700 112.6700
|
|
3 -12.5640 110.7700 110.7700
|
|
4 -14.0484 111.2700 111.2700
|
|
5 -29.0420 111.2700 112.6700
|
|
6 -20.2006 111.2700 110.7700
|
|
7 0.0000 108.7280 102.9695
|
|
8 0.0000 111.2700 102.9695
|
|
9 -19.0059 111.2700 104.5000
|
|
10 -16.4438 108.7280 104.5000
|
|
11 -29.0420 112.6700 111.2700
|
|
12 -16.1640 112.6700 110.7700
|
|
13 -20.2006 111.2700 110.7700
|
|
14 -12.5640 110.7700 110.7700
|
|
15 0.0000 118.9000 118.9000
|
|
16 -4.8141 118.9000 117.9400
|
|
17 -21.0247 118.9000 123.4200
|
|
18 4.2296 123.4200 117.9400
|
|
19 0.0000 123.4200 102.9695
|
|
20 0.3598 117.9400 117.9400
|
|
21 -14.4097 118.9000 120.0500
|
|
22 4.4444 120.0500 117.9400
|
|
23 0.0000 120.0500 108.4000
|
|
24 0.0000 120.0500 111.0000
|
|
25 0.0000 108.4000 110.7700
|
|
26 -16.1640 112.6700 110.7700
|
|
27 -24.3818 111.9100 112.4436
|
|
28 -12.5567 110.6204 112.4436
|
|
29 -7.5499 111.9100 110.9538
|
|
30 -10.4258 110.6204 110.9538
|
|
31 -11.2307 111.9100 111.9100
|
|
32 -15.7572 110.7700 111.9100
|
|
33 -12.5640 110.7700 110.7700
|
|
34 -29.0420 112.6700 111.2700
|
|
35 -16.1640 112.6700 110.7700
|
|
36 -14.0484 111.2700 111.2700
|
|
37 -20.2006 111.2700 110.7700
|
|
38 -20.2006 110.7700 111.2700
|
|
39 -12.5640 110.7700 110.7700
|
|
40 -16.1640 110.7700 112.6700
|
|
41 -12.5640 110.7700 110.7700
|
|
42 -20.2006 110.7700 111.2700
|
|
43 -27.3953 111.9100 112.6700
|
|
44 -15.7572 111.9100 110.7700
|
|
45 0.0000 111.9100 111.2700
|
|
46 -24.3818 111.9100 112.4436
|
|
47 -7.5499 111.9100 110.9538
|
|
48 -29.0420 111.2700 112.6700
|
|
49 -20.2006 111.2700 110.7700
|
|
50 -14.0484 111.2700 111.2700
|
|
51 0.0000 111.2700 102.9695
|
|
52 -12.1038 111.2700 105.8000
|
|
53 -10.5093 108.7280 105.8000
|
|
54 -20.2006 110.7700 111.2700
|
|
55 -16.1640 110.7700 112.6700
|
|
56 -20.2006 110.7700 111.2700
|
|
57 -27.3953 111.9100 112.6700
|
|
58 -15.7572 111.9100 110.7700
|
|
59 0.0000 111.9100 111.2700
|
|
60 -24.3818 111.9100 112.4436
|
|
61 -29.0420 111.2700 112.6700
|
|
62 -14.0484 111.2700 111.2700
|
|
63 -12.1038 111.2700 105.8000
|
|
64 -10.5093 108.7280 105.8000
|
|
65 -12.1038 105.8000 111.2700
|
|
66 -10.5093 105.8000 108.7280
|
|
|
|
EndBondTorsion Coeffs
|
|
|
|
1 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200
|
|
2 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.1010 1.5300
|
|
3 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010
|
|
4 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200
|
|
5 1.1538 0.8409 -0.9138 -0.3190 0.4411 -0.7174 1.4200 1.5300
|
|
6 0.5903 0.6669 0.8584 0.9681 0.9551 0.0436 1.4200 1.1010
|
|
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1010 1.3768
|
|
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5300 1.3768
|
|
9 -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576 1.5300 1.4200
|
|
10 -0.6054 1.3339 0.9648 -0.1620 0.1564 -1.1408 1.1010 1.4200
|
|
11 -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 1.5300 1.4200
|
|
12 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.5300 1.1010
|
|
13 0.5903 0.6669 0.8584 0.9681 0.9551 0.0436 1.4200 1.1010
|
|
14 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010
|
|
15 -0.1185 6.3204 0.0000 -0.1185 6.3204 0.0000 1.4170 1.4170
|
|
16 0.0000 -6.8958 0.0000 0.0000 -0.4669 0.0000 1.4170 1.0982
|
|
17 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000 1.4170 1.3768
|
|
18 0.0000 4.2641 0.0000 0.0000 -1.5867 0.0000 1.3768 1.0982
|
|
19 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4170 1.4200
|
|
20 0.0000 -0.6890 0.0000 0.0000 -0.6890 0.0000 1.0982 1.0982
|
|
21 0.0000 -0.6918 0.0000 0.0000 0.2421 0.0000 1.4170 1.5010
|
|
22 0.0000 -1.7970 0.0000 0.0000 -0.4879 0.0000 1.5010 1.0982
|
|
23 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4170 1.5300
|
|
24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4170 1.5010
|
|
25 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5010 1.1010
|
|
26 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.5300 1.1010
|
|
27 0.0997 -0.0046 -0.2657 -0.0128 -0.0495 -0.1079 1.5300 1.4570
|
|
28 -0.5892 0.7140 0.3505 0.0628 0.0873 -0.0882 1.1010 1.4570
|
|
29 -0.9466 0.9356 -0.5542 0.0570 0.0625 0.4112 1.5300 1.0060
|
|
30 -1.1685 0.9266 -0.0993 0.0850 0.3061 0.2104 1.1010 1.0060
|
|
31 0.0286 0.0566 -0.0493 0.0286 0.0566 -0.0493 1.4570 1.4570
|
|
32 0.1960 0.7056 0.1120 0.1022 0.2090 0.6433 1.1010 1.4570
|
|
33 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010
|
|
34 -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138 1.5300 1.4200
|
|
35 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.5300 1.1010
|
|
36 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200
|
|
37 0.5903 0.6669 0.8584 0.9681 0.9551 0.0436 1.4200 1.1010
|
|
38 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200
|
|
39 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010
|
|
40 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.1010 1.5300
|
|
41 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010
|
|
42 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200
|
|
43 0.0579 -0.0043 -0.1906 0.1032 0.5896 -0.4836 1.4570 1.5300
|
|
44 0.1022 0.2090 0.6433 0.1960 0.7056 0.1120 1.4570 1.1010
|
|
45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4570 1.4200
|
|
46 0.0997 -0.0046 -0.2657 -0.0128 -0.0495 -0.1079 1.5300 1.4570
|
|
47 -0.9466 0.9356 -0.5542 0.0570 0.0625 0.4112 1.5300 1.0060
|
|
48 1.1538 0.8409 -0.9138 -0.3190 0.4411 -0.7174 1.4200 1.5300
|
|
49 0.5903 0.6669 0.8584 0.9681 0.9551 0.0436 1.4200 1.1010
|
|
50 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200
|
|
51 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5300 1.3768
|
|
52 -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025 1.5300 0.9650
|
|
53 -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000 1.1010 0.9650
|
|
54 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200
|
|
55 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.1010 1.5300
|
|
56 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584 1.1010 1.4200
|
|
57 0.0579 -0.0043 -0.1906 0.1032 0.5896 -0.4836 1.4570 1.5300
|
|
58 0.1022 0.2090 0.6433 0.1960 0.7056 0.1120 1.4570 1.1010
|
|
59 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.4570 1.4200
|
|
60 0.0997 -0.0046 -0.2657 -0.0128 -0.0495 -0.1079 1.5300 1.4570
|
|
61 1.1538 0.8409 -0.9138 -0.3190 0.4411 -0.7174 1.4200 1.5300
|
|
62 1.0165 0.7553 -0.4609 1.0165 0.7553 -0.4609 1.4200 1.4200
|
|
63 -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025 1.5300 0.9650
|
|
64 -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000 1.1010 0.9650
|
|
65 0.0000 0.5343 0.9025 -0.5800 0.9004 0.0000 0.9650 1.5300
|
|
66 0.2493 0.6803 0.0000 -1.7554 1.3145 0.2263 0.9650 1.1010
|
|
|
|
MiddleBondTorsion Coeffs
|
|
|
|
1 -16.7975 -1.2296 -0.2750 1.5300
|
|
2 -14.8790 -3.6581 -0.3138 1.5300
|
|
3 -14.2610 -0.5322 -0.4864 1.5300
|
|
4 -17.2585 -3.6157 -0.8364 1.5300
|
|
5 -21.8842 -7.6764 -0.6868 1.5300
|
|
6 -16.7975 -1.2296 -0.2750 1.5300
|
|
7 0.0000 0.0000 0.0000 1.4200
|
|
8 0.0000 0.0000 0.0000 1.4200
|
|
9 -5.9288 -2.7007 -0.3175 1.4200
|
|
10 -6.8007 -4.6546 -1.4101 1.4200
|
|
11 -21.8842 -7.6764 -0.6868 1.5300
|
|
12 -14.8790 -3.6581 -0.3138 1.5300
|
|
13 -16.7975 -1.2296 -0.2750 1.5300
|
|
14 -14.2610 -0.5322 -0.4864 1.5300
|
|
15 27.5989 -2.3120 0.0000 1.4170
|
|
16 0.0000 -1.1521 0.0000 1.4170
|
|
17 0.0000 4.8255 0.0000 1.4170
|
|
18 0.0000 5.5432 0.0000 1.4170
|
|
19 0.0000 0.0000 0.0000 1.3768
|
|
20 0.0000 4.8228 0.0000 1.4170
|
|
21 0.0000 9.1792 0.0000 1.4170
|
|
22 0.0000 3.9421 0.0000 1.4170
|
|
23 0.0000 0.0000 0.0000 1.5010
|
|
24 0.0000 0.0000 0.0000 1.5010
|
|
25 0.0000 0.0000 0.0000 1.5300
|
|
26 -14.8790 -3.6581 -0.3138 1.5300
|
|
27 -8.0036 -7.7321 -3.0640 1.4570
|
|
28 -6.4529 -6.8122 -1.1632 1.4570
|
|
29 -2.2208 0.5479 -0.3527 1.4570
|
|
30 -3.4611 1.6996 -0.6007 1.4570
|
|
31 -3.3497 1.0143 -3.0062 1.5300
|
|
32 -10.4959 -0.7647 -0.0545 1.5300
|
|
33 -14.2610 -0.5322 -0.4864 1.5300
|
|
34 -21.8842 -7.6764 -0.6868 1.5300
|
|
35 -14.8790 -3.6581 -0.3138 1.5300
|
|
36 -17.2585 -3.6157 -0.8364 1.5300
|
|
37 -16.7975 -1.2296 -0.2750 1.5300
|
|
38 -16.7975 -1.2296 -0.2750 1.5300
|
|
39 -14.2610 -0.5322 -0.4864 1.5300
|
|
40 -14.8790 -3.6581 -0.3138 1.5300
|
|
41 -14.2610 -0.5322 -0.4864 1.5300
|
|
42 -16.7975 -1.2296 -0.2750 1.5300
|
|
43 -15.4174 -7.3055 -1.0749 1.5300
|
|
44 -10.4959 -0.7647 -0.0545 1.5300
|
|
45 0.0000 0.0000 0.0000 1.5300
|
|
46 -8.0036 -7.7321 -3.0640 1.4570
|
|
47 -2.2208 0.5479 -0.3527 1.4570
|
|
48 -21.8842 -7.6764 -0.6868 1.5300
|
|
49 -16.7975 -1.2296 -0.2750 1.5300
|
|
50 -17.2585 -3.6157 -0.8364 1.5300
|
|
51 0.0000 0.0000 0.0000 1.4200
|
|
52 1.2472 0.0000 0.7485 1.4200
|
|
53 0.0000 0.9241 -0.5889 1.4200
|
|
54 -16.7975 -1.2296 -0.2750 1.5300
|
|
55 -14.8790 -3.6581 -0.3138 1.5300
|
|
56 -16.7975 -1.2296 -0.2750 1.5300
|
|
57 -15.4174 -7.3055 -1.0749 1.5300
|
|
58 -10.4959 -0.7647 -0.0545 1.5300
|
|
59 0.0000 0.0000 0.0000 1.5300
|
|
60 -8.0036 -7.7321 -3.0640 1.4570
|
|
61 -21.8842 -7.6764 -0.6868 1.5300
|
|
62 -17.2585 -3.6157 -0.8364 1.5300
|
|
63 1.2472 0.0000 0.7485 1.4200
|
|
64 0.0000 0.9241 -0.5889 1.4200
|
|
65 1.2472 0.0000 0.7485 1.4200
|
|
66 0.0000 0.9241 -0.5889 1.4200
|
|
|
|
BondBond13 Coeffs
|
|
|
|
1 0.0000 1.1010 1.4200
|
|
2 0.0000 1.1010 1.5300
|
|
3 0.0000 1.1010 1.1010
|
|
4 0.0000 1.4200 1.4200
|
|
5 0.0000 1.4200 1.5300
|
|
6 0.0000 1.4200 1.1010
|
|
7 0.0000 1.1010 1.3768
|
|
8 0.0000 1.5300 1.3768
|
|
9 0.0000 1.5300 1.4200
|
|
10 0.0000 1.1010 1.4200
|
|
11 0.0000 1.5300 1.4200
|
|
12 0.0000 1.5300 1.1010
|
|
13 0.0000 1.4200 1.1010
|
|
14 0.0000 1.1010 1.1010
|
|
15 53.0000 1.4170 1.4170
|
|
16 -6.2741 1.4170 1.0982
|
|
17 -2.2436 1.4170 1.3768
|
|
18 2.0517 1.3768 1.0982
|
|
19 0.0000 1.4170 1.4200
|
|
20 -1.7077 1.0982 1.0982
|
|
21 2.5085 1.4170 1.5010
|
|
22 0.8743 1.5010 1.0982
|
|
23 0.0000 1.4170 1.5300
|
|
24 0.0000 1.4170 1.5010
|
|
25 0.0000 1.5010 1.1010
|
|
26 0.0000 1.5300 1.1010
|
|
27 0.0000 1.5300 1.4570
|
|
28 0.0000 1.1010 1.4570
|
|
29 0.0000 1.5300 1.0060
|
|
30 0.0000 1.1010 1.0060
|
|
31 0.0000 1.4570 1.4570
|
|
32 0.0000 1.1010 1.4570
|
|
33 0.0000 1.1010 1.1010
|
|
34 0.0000 1.5300 1.4200
|
|
35 0.0000 1.5300 1.1010
|
|
36 0.0000 1.4200 1.4200
|
|
37 0.0000 1.4200 1.1010
|
|
38 0.0000 1.1010 1.4200
|
|
39 0.0000 1.1010 1.1010
|
|
40 0.0000 1.1010 1.5300
|
|
41 0.0000 1.1010 1.1010
|
|
42 0.0000 1.1010 1.4200
|
|
43 0.0000 1.4570 1.5300
|
|
44 0.0000 1.4570 1.1010
|
|
45 0.0000 1.4570 1.4200
|
|
46 0.0000 1.5300 1.4570
|
|
47 0.0000 1.5300 1.0060
|
|
48 0.0000 1.4200 1.5300
|
|
49 0.0000 1.4200 1.1010
|
|
50 0.0000 1.4200 1.4200
|
|
51 0.0000 1.5300 1.3768
|
|
52 0.0000 1.5300 0.9650
|
|
53 0.0000 1.1010 0.9650
|
|
54 0.0000 1.1010 1.4200
|
|
55 0.0000 1.1010 1.5300
|
|
56 0.0000 1.1010 1.4200
|
|
57 0.0000 1.4570 1.5300
|
|
58 0.0000 1.4570 1.1010
|
|
59 0.0000 1.4570 1.4200
|
|
60 0.0000 1.5300 1.4570
|
|
61 0.0000 1.4200 1.5300
|
|
62 0.0000 1.4200 1.4200
|
|
63 0.0000 1.5300 0.9650
|
|
64 0.0000 1.1010 0.9650
|
|
65 0.0000 0.9650 1.5300
|
|
66 0.0000 0.9650 1.1010
|
|
|
|
AngleTorsion Coeffs
|
|
|
|
1 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700
|
|
2 0.3113 0.4516 -0.1988 -0.2454 0.0000 -0.1136 110.7700 112.6700
|
|
3 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700
|
|
4 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700
|
|
5 0.9672 -0.7566 -1.2331 0.5623 -0.3041 -0.4015 111.2700 112.6700
|
|
6 -0.1892 0.4918 0.7273 2.3668 2.4920 -1.0122 111.2700 110.7700
|
|
7 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108.7280 102.9695
|
|
8 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.2700 102.9695
|
|
9 -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703 111.2700 104.5000
|
|
10 -1.8234 1.6393 0.5144 -0.7777 0.4340 -0.6653 108.7280 104.5000
|
|
11 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 112.6700 111.2700
|
|
12 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 112.6700 110.7700
|
|
13 -0.1892 0.4918 0.7273 2.3668 2.4920 -1.0122 111.2700 110.7700
|
|
14 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700
|
|
15 1.9767 1.0239 0.0000 1.9767 1.0239 0.0000 118.9000 118.9000
|
|
16 0.0000 2.5014 0.0000 0.0000 2.7147 0.0000 118.9000 117.9400
|
|
17 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000 118.9000 123.4200
|
|
18 0.0000 2.5706 0.0000 0.0000 1.8729 0.0000 123.4200 117.9400
|
|
19 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 123.4200 102.9695
|
|
20 0.0000 2.4501 0.0000 0.0000 2.4501 0.0000 117.9400 117.9400
|
|
21 0.0000 3.8987 0.0000 0.0000 -4.4683 0.0000 118.9000 120.0500
|
|
22 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000 120.0500 117.9400
|
|
23 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120.0500 108.4000
|
|
24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120.0500 111.0000
|
|
25 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108.4000 110.7700
|
|
26 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 112.6700 110.7700
|
|
27 -2.7883 1.5193 1.4796 1.2031 1.3645 -0.7071 111.9100 112.4436
|
|
28 -2.6321 0.9353 -0.8398 -1.3582 0.1465 -0.5729 110.6204 112.4436
|
|
29 -3.3430 4.4558 -0.0346 0.2873 -0.8072 -0.0960 111.9100 110.9538
|
|
30 -3.9582 2.0063 0.3213 -0.4294 -0.4442 -0.6141 110.6204 110.9538
|
|
31 1.3673 0.4528 -2.7700 1.3673 0.4528 -2.7700 111.9100 111.9100
|
|
32 0.5111 1.6328 -1.0155 -1.1075 0.2820 0.8318 110.7700 111.9100
|
|
33 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700
|
|
34 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331 112.6700 111.2700
|
|
35 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 112.6700 110.7700
|
|
36 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700
|
|
37 -0.1892 0.4918 0.7273 2.3668 2.4920 -1.0122 111.2700 110.7700
|
|
38 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700
|
|
39 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700
|
|
40 0.3113 0.4516 -0.1988 -0.2454 0.0000 -0.1136 110.7700 112.6700
|
|
41 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700
|
|
42 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700
|
|
43 2.0125 0.9440 -2.7612 -1.9225 -1.3450 0.2210 111.9100 112.6700
|
|
44 -1.1075 0.2820 0.8318 0.5111 1.6328 -1.0155 111.9100 110.7700
|
|
45 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.9100 111.2700
|
|
46 -2.7883 1.5193 1.4796 1.2031 1.3645 -0.7071 111.9100 112.4436
|
|
47 -3.3430 4.4558 -0.0346 0.2873 -0.8072 -0.0960 111.9100 110.9538
|
|
48 0.9672 -0.7566 -1.2331 0.5623 -0.3041 -0.4015 111.2700 112.6700
|
|
49 -0.1892 0.4918 0.7273 2.3668 2.4920 -1.0122 111.2700 110.7700
|
|
50 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700
|
|
51 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.2700 102.9695
|
|
52 -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888 111.2700 105.8000
|
|
53 -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944 108.7280 105.8000
|
|
54 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700
|
|
55 0.3113 0.4516 -0.1988 -0.2454 0.0000 -0.1136 110.7700 112.6700
|
|
56 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273 110.7700 111.2700
|
|
57 2.0125 0.9440 -2.7612 -1.9225 -1.3450 0.2210 111.9100 112.6700
|
|
58 -1.1075 0.2820 0.8318 0.5111 1.6328 -1.0155 111.9100 110.7700
|
|
59 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 111.9100 111.2700
|
|
60 -2.7883 1.5193 1.4796 1.2031 1.3645 -0.7071 111.9100 112.4436
|
|
61 0.9672 -0.7566 -1.2331 0.5623 -0.3041 -0.4015 111.2700 112.6700
|
|
62 0.5511 0.9737 -0.6673 0.5511 0.9737 -0.6673 111.2700 111.2700
|
|
63 -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888 111.2700 105.8000
|
|
64 -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944 108.7280 105.8000
|
|
65 0.8726 -0.3577 0.3888 -3.5903 2.5225 0.4888 105.8000 111.2700
|
|
66 0.0000 -0.2810 -0.5944 -3.4060 1.6396 0.0737 105.8000 108.7280
|
|
|
|
Atoms # full
|
|
|
|
1 1 1 0.000000 25.246496201 -1.871744037 -8.651348114 0 0 0 # c2
|
|
2 1 2 0.000000 25.610639572 -3.288228035 -8.165973663 0 0 0 # c3m
|
|
3 1 2 0.000000 24.731319427 -4.483242989 -8.675741196 0 0 0 # c3m
|
|
4 1 2 0.000000 18.703355789 9.118826866 -4.174236774 0 0 0 # c3m
|
|
5 1 2 0.000000 18.099748611 8.263649940 -5.343001842 0 0 0 # c3m
|
|
6 1 1 0.000000 19.081827164 7.609607220 -6.334177017 0 0 0 # c2
|
|
7 1 3 0.100000 26.190139771 -4.295329094 -9.220970154 0 0 0 # o3e
|
|
8 1 3 0.100000 17.971729279 9.827675819 -5.367077827 0 0 0 # o3e
|
|
9 1 4 0.000000 20.263877869 5.733595848 -6.736782074 0 0 0 # cp
|
|
10 1 4 0.000000 19.777191162 4.983679771 -7.809411049 0 0 0 # cp
|
|
11 1 4 0.000000 20.667026520 4.390971184 -8.707633972 0 0 0 # cp
|
|
12 1 4 0.000000 22.043539047 4.548151016 -8.533248901 0 0 0 # cp
|
|
13 1 4 0.000000 22.530214310 5.298062801 -7.460619926 0 0 0 # cp
|
|
14 1 4 0.000000 21.640394211 5.890783787 -6.562390804 0 0 0 # cp
|
|
15 1 5 0.000000 23.005182266 3.906831026 -9.503917694 0 0 0 # c
|
|
16 1 6 0.000000 24.286390305 4.758069992 -9.590908051 0 0 0 # c3
|
|
17 1 6 0.000000 22.342786789 3.812531948 -10.891778946 0 0 0 # c3
|
|
18 1 4 0.000000 23.361906052 2.519830942 -9.029184341 0 0 0 # cp
|
|
19 1 4 0.000000 24.458705902 2.330889940 -8.185920715 0 0 0 # cp
|
|
20 1 4 0.000000 24.788816452 1.047963977 -7.745534897 0 0 0 # cp
|
|
21 1 4 0.000000 24.022008896 -0.046867002 -8.149927139 0 0 0 # cp
|
|
22 1 4 0.000000 22.925630569 0.140873000 -8.992565155 0 0 0 # cp
|
|
23 1 4 0.000000 22.595729828 1.424777985 -9.432847977 0 0 0 # cp
|
|
24 1 7 0.000000 19.414030075 6.299984932 -5.878956795 0 0 0 # oc
|
|
25 1 7 0.000000 24.338140488 -1.273216963 -7.729548931 0 0 0 # oc
|
|
26 1 8 0.000000 26.150024414 -1.266484976 -8.715751648 0 0 0 # hc
|
|
27 1 8 0.000000 24.778566360 -1.933199048 -9.633987427 0 0 0 # hc
|
|
28 1 8 0.000000 25.929294586 -2.927781105 -7.187973022 0 0 0 # hc
|
|
29 1 8 0.000000 24.549385071 -5.308847904 -7.987242222 0 0 0 # hc
|
|
30 1 8 0.000000 23.904827118 -4.254271030 -9.348136902 0 0 0 # hc
|
|
31 1 8 0.000000 18.194736481 9.091637611 -3.210949898 0 0 0 # hc
|
|
32 1 8 0.000000 19.788938522 9.208558083 -4.119643211 0 0 0 # hc
|
|
33 1 8 0.000000 17.399309158 7.432216167 -5.407801151 0 0 0 # hc
|
|
34 1 8 0.000000 18.616250992 7.545570850 -7.316913128 0 0 0 # hc
|
|
35 1 8 0.000000 19.987047195 8.212498665 -6.399401188 0 0 0 # hc
|
|
36 1 8 0.000000 18.713207245 4.862418175 -7.944396973 0 0 0 # hc
|
|
37 1 8 0.000000 20.290582657 3.811013937 -9.537291527 0 0 0 # hc
|
|
38 1 8 0.000000 23.594188690 5.419342995 -7.325634956 0 0 0 # hc
|
|
39 1 8 0.000000 22.016828537 6.470753193 -5.732734203 0 0 0 # hc
|
|
40 1 8 0.000000 24.982324600 4.297049999 -10.290958405 0 0 0 # hc
|
|
41 1 8 0.000000 24.034254074 5.760886192 -9.936174393 0 0 0 # hc
|
|
42 1 8 0.000000 24.749143600 4.819462776 -8.606439590 0 0 0 # hc
|
|
43 1 8 0.000000 23.034755707 3.349560976 -11.594371796 0 0 0 # hc
|
|
44 1 8 0.000000 21.438467026 3.207982063 -10.822364807 0 0 0 # hc
|
|
45 1 8 0.000000 22.084871292 4.811752796 -11.239845276 0 0 0 # hc
|
|
46 1 8 0.000000 25.050769806 3.177418947 -7.873311996 0 0 0 # hc
|
|
47 1 8 0.000000 25.636974335 0.901705027 -7.093626022 0 0 0 # hc
|
|
48 1 8 0.000000 22.333581924 -0.705653012 -9.305183411 0 0 0 # hc
|
|
49 1 8 0.000000 21.747369766 1.570054054 -10.084861755 0 0 0 # hc
|
|
50 1 1 0.000000 25.222612381 -4.200571060 0.463562995 0 0 0 # c2
|
|
51 1 2 0.000000 25.832977295 -5.360119820 -0.347983003 0 0 0 # c3m
|
|
52 1 2 0.000000 27.389345169 -5.551681042 -0.290704012 0 0 0 # c3m
|
|
53 1 2 0.000000 20.635538101 8.396902084 -1.535487056 0 0 0 # c3m
|
|
54 1 2 0.000000 21.957460403 8.158697128 -0.723941982 0 0 0 # c3m
|
|
55 1 1 0.000000 22.041673660 6.895174980 0.154822007 0 0 0 # c2
|
|
56 1 3 0.100000 26.447082520 -6.565405846 0.448491007 0 0 0 # o3e
|
|
57 1 3 0.100000 20.959102631 9.287891388 -0.285212994 0 0 0 # o3e
|
|
58 1 4 0.000000 22.680345535 4.733430862 0.158248007 0 0 0 # cp
|
|
59 1 4 0.000000 23.824728012 4.488029957 0.920358002 0 0 0 # cp
|
|
60 1 4 0.000000 23.901163101 3.343113899 1.716701984 0 0 0 # cp
|
|
61 1 4 0.000000 22.833225250 2.443607092 1.750934958 0 0 0 # cp
|
|
62 1 4 0.000000 21.688846588 2.689002037 0.988831997 0 0 0 # cp
|
|
63 1 4 0.000000 21.612403870 3.833913088 0.192488998 0 0 0 # cp
|
|
64 1 5 0.000000 22.916360855 1.205785036 2.611289978 0 0 0 # c
|
|
65 1 6 0.000000 21.501018524 0.810333014 3.075165987 0 0 0 # c3
|
|
66 1 6 0.000000 23.808341980 1.493147969 3.834667921 0 0 0 # c3
|
|
67 1 4 0.000000 23.514062881 0.070205003 1.817157984 0 0 0 # cp
|
|
68 1 4 0.000000 22.684833527 -0.782863975 1.085504055 0 0 0 # cp
|
|
69 1 4 0.000000 23.237234116 -1.833225965 0.349765003 0 0 0 # cp
|
|
70 1 4 0.000000 24.619955063 -2.031138897 0.346872985 0 0 0 # cp
|
|
71 1 4 0.000000 25.449554443 -1.179108977 1.077638030 0 0 0 # cp
|
|
72 1 4 0.000000 24.896312714 -0.128257006 1.813575983 0 0 0 # cp
|
|
73 1 7 0.000000 22.607131958 5.827101231 -0.602173984 0 0 0 # oc
|
|
74 1 7 0.000000 25.147769928 -3.035661936 -0.355791986 0 0 0 # oc
|
|
75 1 8 0.000000 24.221906662 -4.476489067 0.794990003 0 0 0 # hc
|
|
76 1 8 0.000000 25.849754333 -3.994390965 1.331357956 0 0 0 # hc
|
|
77 1 8 0.000000 25.097463608 -5.257826805 -1.146129966 0 0 0 # hc
|
|
78 1 8 0.000000 27.892013550 -5.893630028 -1.196079969 0 0 0 # hc
|
|
79 1 8 0.000000 27.964216232 -4.855231762 0.319745004 0 0 0 # hc
|
|
80 1 8 0.000000 20.720872879 8.854673386 -2.520912886 0 0 0 # hc
|
|
81 1 8 0.000000 19.840383530 7.656352043 -1.438712001 0 0 0 # hc
|
|
82 1 8 0.000000 23.017726898 8.120765686 -0.970986009 0 0 0 # hc
|
|
83 1 8 0.000000 22.669095993 7.097908974 1.022259951 0 0 0 # hc
|
|
84 1 8 0.000000 21.041725159 6.616360188 0.486577004 0 0 0 # hc
|
|
85 1 8 0.000000 24.650087357 5.183434963 0.894133985 0 0 0 # hc
|
|
86 1 8 0.000000 24.786277771 3.153367996 2.306194067 0 0 0 # hc
|
|
87 1 8 0.000000 20.863473892 1.993592978 1.015051961 0 0 0 # hc
|
|
88 1 8 0.000000 20.727291107 4.023673058 -0.397009999 0 0 0 # hc
|
|
89 1 8 0.000000 21.558345795 -0.083162002 3.696341038 0 0 0 # hc
|
|
90 1 8 0.000000 21.065618515 1.626867056 3.651936054 0 0 0 # hc
|
|
91 1 8 0.000000 20.876825333 0.608124971 2.205033064 0 0 0 # hc
|
|
92 1 8 0.000000 23.870355606 0.601037025 4.457283974 0 0 0 # hc
|
|
93 1 8 0.000000 24.807676315 1.770614982 3.498578072 0 0 0 # hc
|
|
94 1 8 0.000000 23.380037308 2.311306953 4.412462234 0 0 0 # hc
|
|
95 1 8 0.000000 21.616291046 -0.629218996 1.087699056 0 0 0 # hc
|
|
96 1 8 0.000000 22.596149445 -2.493021011 -0.215893999 0 0 0 # hc
|
|
97 1 8 0.000000 26.518102646 -1.332759023 1.075448036 0 0 0 # hc
|
|
98 1 8 0.000000 25.538236618 0.531040013 2.379035950 0 0 0 # hc
|
|
99 1 9 0.000000 16.072591782 12.338866234 -0.174325004 0 0 0 # na
|
|
100 1 1 0.000000 16.557256699 11.130316734 0.587288976 0 0 0 # c2
|
|
101 1 1 0.000000 18.074571609 10.998808861 0.366084993 0 0 0 # c2
|
|
102 1 9 -0.025000 18.353967667 10.832372665 -1.107717037 0 0 0 # na
|
|
103 1 9 -0.025000 14.920715332 15.017822266 -0.200534001 0 0 0 # na
|
|
104 1 1 0.000000 16.390434265 14.791102409 -0.460442007 0 0 0 # c2
|
|
105 1 1 0.000000 16.852983475 13.538317680 0.304865986 0 0 0 # c2
|
|
106 1 10 0.000000 16.263746262 12.190562248 -1.257431984 0 0 0 # hn
|
|
107 1 8 0.000000 16.025363922 10.195071220 0.210473999 0 0 0 # hc
|
|
108 1 8 0.000000 16.347120285 11.269214630 1.698830962 0 0 0 # hc
|
|
109 1 8 0.000000 18.467184067 10.092565536 0.934801996 0 0 0 # hc
|
|
110 1 8 0.000000 18.592388153 11.941304207 0.744638979 0 0 0 # hc
|
|
111 1 10 0.000000 17.843862534 9.919928551 -1.479779005 0 0 0 # hn
|
|
112 1 10 0.000000 19.448190689 10.736482620 -1.267521024 0 0 0 # hn
|
|
113 1 10 0.000000 14.344121933 14.136246681 -0.550131977 0 0 0 # hn
|
|
114 1 10 0.000000 14.583471298 15.922760963 -0.747138977 0 0 0 # hn
|
|
115 1 8 0.000000 16.984062195 15.696007729 -0.102596000 0 0 0 # hc
|
|
116 1 8 0.000000 16.562423706 14.639820099 -1.577000022 0 0 0 # hc
|
|
117 1 8 0.000000 16.674821854 13.685671806 1.420761943 0 0 0 # hc
|
|
118 1 8 0.000000 17.963953018 13.362975121 0.117853999 0 0 0 # hc
|
|
|
|
Bonds
|
|
|
|
1 1 1 26
|
|
2 2 1 2
|
|
3 1 1 27
|
|
4 3 1 25
|
|
5 4 2 7
|
|
6 5 2 3
|
|
7 6 2 28
|
|
8 4 3 7
|
|
9 6 3 29
|
|
10 6 3 30
|
|
11 6 4 32
|
|
12 4 4 8
|
|
13 5 4 5
|
|
14 6 4 31
|
|
15 4 5 8
|
|
16 2 6 5
|
|
17 6 5 33
|
|
18 3 6 24
|
|
19 1 6 34
|
|
20 1 6 35
|
|
21 7 9 14
|
|
22 7 9 10
|
|
23 8 9 24
|
|
24 7 10 11
|
|
25 9 10 36
|
|
26 7 11 12
|
|
27 9 11 37
|
|
28 7 12 13
|
|
29 10 12 15
|
|
30 7 13 14
|
|
31 9 13 38
|
|
32 9 14 39
|
|
33 11 15 16
|
|
34 11 15 17
|
|
35 10 18 15
|
|
36 12 16 40
|
|
37 12 16 41
|
|
38 12 16 42
|
|
39 12 17 43
|
|
40 12 17 44
|
|
41 12 17 45
|
|
42 7 18 23
|
|
43 7 18 19
|
|
44 7 19 20
|
|
45 9 19 46
|
|
46 7 20 21
|
|
47 9 20 47
|
|
48 7 21 22
|
|
49 8 21 25
|
|
50 7 22 23
|
|
51 9 22 48
|
|
52 9 23 49
|
|
53 1 50 75
|
|
54 2 50 51
|
|
55 1 50 76
|
|
56 3 50 74
|
|
57 4 51 56
|
|
58 5 51 52
|
|
59 6 51 77
|
|
60 4 52 56
|
|
61 6 52 78
|
|
62 6 52 79
|
|
63 6 53 81
|
|
64 4 53 57
|
|
65 5 53 54
|
|
66 6 53 80
|
|
67 4 54 57
|
|
68 2 55 54
|
|
69 6 54 82
|
|
70 3 55 73
|
|
71 1 55 83
|
|
72 1 55 84
|
|
73 7 58 63
|
|
74 7 58 59
|
|
75 8 58 73
|
|
76 7 59 60
|
|
77 9 59 85
|
|
78 7 60 61
|
|
79 9 60 86
|
|
80 7 61 62
|
|
81 10 61 64
|
|
82 7 62 63
|
|
83 9 62 87
|
|
84 9 63 88
|
|
85 11 64 65
|
|
86 11 64 66
|
|
87 10 67 64
|
|
88 12 65 89
|
|
89 12 65 90
|
|
90 12 65 91
|
|
91 12 66 92
|
|
92 12 66 93
|
|
93 12 66 94
|
|
94 7 67 72
|
|
95 7 67 68
|
|
96 7 68 69
|
|
97 9 68 95
|
|
98 7 69 70
|
|
99 9 69 96
|
|
100 7 70 71
|
|
101 8 70 74
|
|
102 7 71 72
|
|
103 9 71 97
|
|
104 9 72 98
|
|
105 13 100 99
|
|
106 13 105 99
|
|
107 14 99 106
|
|
108 15 100 101
|
|
109 1 100 107
|
|
110 1 100 108
|
|
111 13 101 102
|
|
112 1 101 109
|
|
113 1 101 110
|
|
114 14 102 111
|
|
115 14 102 112
|
|
116 13 104 103
|
|
117 14 103 113
|
|
118 14 103 114
|
|
119 15 104 105
|
|
120 1 104 115
|
|
121 1 104 116
|
|
122 1 105 117
|
|
123 1 105 118
|
|
|
|
Angles
|
|
|
|
1 1 2 1 26
|
|
2 2 26 1 27
|
|
3 3 25 1 26
|
|
4 1 2 1 27
|
|
5 4 2 1 25
|
|
6 3 25 1 27
|
|
7 5 1 2 7
|
|
8 6 1 2 3
|
|
9 7 1 2 28
|
|
10 8 3 2 7
|
|
11 9 7 2 28
|
|
12 10 3 2 28
|
|
13 8 2 3 7
|
|
14 10 2 3 29
|
|
15 10 2 3 30
|
|
16 9 7 3 29
|
|
17 9 7 3 30
|
|
18 11 29 3 30
|
|
19 9 8 4 32
|
|
20 10 5 4 32
|
|
21 11 32 4 31
|
|
22 8 5 4 8
|
|
23 9 8 4 31
|
|
24 10 5 4 31
|
|
25 8 4 5 8
|
|
26 6 6 5 4
|
|
27 10 4 5 33
|
|
28 5 6 5 8
|
|
29 9 8 5 33
|
|
30 7 6 5 33
|
|
31 4 5 6 24
|
|
32 1 5 6 34
|
|
33 1 5 6 35
|
|
34 3 24 6 34
|
|
35 3 24 6 35
|
|
36 2 34 6 35
|
|
37 12 2 7 3
|
|
38 12 4 8 5
|
|
39 13 14 9 10
|
|
40 14 14 9 24
|
|
41 14 10 9 24
|
|
42 13 9 10 11
|
|
43 15 9 10 36
|
|
44 15 11 10 36
|
|
45 13 10 11 12
|
|
46 15 10 11 37
|
|
47 15 12 11 37
|
|
48 13 11 12 13
|
|
49 16 11 12 15
|
|
50 16 13 12 15
|
|
51 13 12 13 14
|
|
52 15 12 13 38
|
|
53 15 14 13 38
|
|
54 13 9 14 13
|
|
55 15 9 14 39
|
|
56 15 13 14 39
|
|
57 17 12 15 16
|
|
58 17 12 15 17
|
|
59 18 12 15 18
|
|
60 19 16 15 17
|
|
61 17 18 15 16
|
|
62 17 18 15 17
|
|
63 20 15 16 40
|
|
64 20 15 16 41
|
|
65 20 15 16 42
|
|
66 21 40 16 41
|
|
67 21 40 16 42
|
|
68 21 41 16 42
|
|
69 20 15 17 43
|
|
70 20 15 17 44
|
|
71 20 15 17 45
|
|
72 21 43 17 44
|
|
73 21 43 17 45
|
|
74 21 44 17 45
|
|
75 16 23 18 15
|
|
76 16 19 18 15
|
|
77 13 23 18 19
|
|
78 13 18 19 20
|
|
79 15 18 19 46
|
|
80 15 20 19 46
|
|
81 13 19 20 21
|
|
82 15 19 20 47
|
|
83 15 21 20 47
|
|
84 13 20 21 22
|
|
85 14 20 21 25
|
|
86 14 22 21 25
|
|
87 13 21 22 23
|
|
88 15 21 22 48
|
|
89 15 23 22 48
|
|
90 13 18 23 22
|
|
91 15 18 23 49
|
|
92 15 22 23 49
|
|
93 22 6 24 9
|
|
94 22 1 25 21
|
|
95 1 51 50 75
|
|
96 2 75 50 76
|
|
97 3 74 50 75
|
|
98 1 51 50 76
|
|
99 4 51 50 74
|
|
100 3 74 50 76
|
|
101 5 50 51 56
|
|
102 6 50 51 52
|
|
103 7 50 51 77
|
|
104 8 52 51 56
|
|
105 9 56 51 77
|
|
106 10 52 51 77
|
|
107 8 51 52 56
|
|
108 10 51 52 78
|
|
109 10 51 52 79
|
|
110 9 56 52 78
|
|
111 9 56 52 79
|
|
112 11 78 52 79
|
|
113 9 57 53 81
|
|
114 10 54 53 81
|
|
115 11 81 53 80
|
|
116 8 54 53 57
|
|
117 9 57 53 80
|
|
118 10 54 53 80
|
|
119 8 53 54 57
|
|
120 6 55 54 53
|
|
121 10 53 54 82
|
|
122 5 55 54 57
|
|
123 9 57 54 82
|
|
124 7 55 54 82
|
|
125 4 54 55 73
|
|
126 1 54 55 83
|
|
127 1 54 55 84
|
|
128 3 73 55 83
|
|
129 3 73 55 84
|
|
130 2 83 55 84
|
|
131 12 51 56 52
|
|
132 12 53 57 54
|
|
133 13 63 58 59
|
|
134 14 63 58 73
|
|
135 14 59 58 73
|
|
136 13 58 59 60
|
|
137 15 58 59 85
|
|
138 15 60 59 85
|
|
139 13 59 60 61
|
|
140 15 59 60 86
|
|
141 15 61 60 86
|
|
142 13 60 61 62
|
|
143 16 60 61 64
|
|
144 16 62 61 64
|
|
145 13 61 62 63
|
|
146 15 61 62 87
|
|
147 15 63 62 87
|
|
148 13 58 63 62
|
|
149 15 58 63 88
|
|
150 15 62 63 88
|
|
151 17 61 64 65
|
|
152 17 61 64 66
|
|
153 18 61 64 67
|
|
154 19 65 64 66
|
|
155 17 67 64 65
|
|
156 17 67 64 66
|
|
157 20 64 65 89
|
|
158 20 64 65 90
|
|
159 20 64 65 91
|
|
160 21 89 65 90
|
|
161 21 89 65 91
|
|
162 21 90 65 91
|
|
163 20 64 66 92
|
|
164 20 64 66 93
|
|
165 20 64 66 94
|
|
166 21 92 66 93
|
|
167 21 92 66 94
|
|
168 21 93 66 94
|
|
169 16 72 67 64
|
|
170 16 68 67 64
|
|
171 13 72 67 68
|
|
172 13 67 68 69
|
|
173 15 67 68 95
|
|
174 15 69 68 95
|
|
175 13 68 69 70
|
|
176 15 68 69 96
|
|
177 15 70 69 96
|
|
178 13 69 70 71
|
|
179 14 69 70 74
|
|
180 14 71 70 74
|
|
181 13 70 71 72
|
|
182 15 70 71 97
|
|
183 15 72 71 97
|
|
184 13 67 72 71
|
|
185 15 67 72 98
|
|
186 15 71 72 98
|
|
187 22 55 73 58
|
|
188 22 50 74 70
|
|
189 23 100 99 105
|
|
190 24 100 99 106
|
|
191 24 105 99 106
|
|
192 25 101 100 99
|
|
193 26 107 100 99
|
|
194 26 108 100 99
|
|
195 27 101 100 107
|
|
196 27 101 100 108
|
|
197 2 107 100 108
|
|
198 25 100 101 102
|
|
199 27 100 101 109
|
|
200 27 100 101 110
|
|
201 26 109 101 102
|
|
202 26 110 101 102
|
|
203 2 109 101 110
|
|
204 24 101 102 111
|
|
205 24 101 102 112
|
|
206 28 111 102 112
|
|
207 24 104 103 113
|
|
208 24 104 103 114
|
|
209 28 113 103 114
|
|
210 25 105 104 103
|
|
211 26 115 104 103
|
|
212 26 116 104 103
|
|
213 27 105 104 115
|
|
214 27 105 104 116
|
|
215 2 115 104 116
|
|
216 25 104 105 99
|
|
217 26 117 105 99
|
|
218 26 118 105 99
|
|
219 27 104 105 117
|
|
220 27 104 105 118
|
|
221 2 117 105 118
|
|
|
|
Dihedrals
|
|
|
|
1 1 26 1 2 7
|
|
2 2 26 1 2 3
|
|
3 3 26 1 2 28
|
|
4 1 27 1 2 7
|
|
5 2 27 1 2 3
|
|
6 3 27 1 2 28
|
|
7 4 25 1 2 7
|
|
8 5 25 1 2 3
|
|
9 6 25 1 2 28
|
|
10 7 26 1 25 21
|
|
11 8 2 1 25 21
|
|
12 7 27 1 25 21
|
|
13 9 1 2 7 3
|
|
14 10 28 2 7 3
|
|
15 11 1 2 3 7
|
|
16 12 1 2 3 29
|
|
17 12 1 2 3 30
|
|
18 13 7 2 3 29
|
|
19 13 7 2 3 30
|
|
20 13 7 3 2 28
|
|
21 14 28 2 3 29
|
|
22 14 28 2 3 30
|
|
23 10 29 3 7 2
|
|
24 10 30 3 7 2
|
|
25 10 32 4 8 5
|
|
26 10 31 4 8 5
|
|
27 13 8 5 4 32
|
|
28 12 6 5 4 32
|
|
29 14 32 4 5 33
|
|
30 11 6 5 4 8
|
|
31 13 8 4 5 33
|
|
32 13 8 5 4 31
|
|
33 12 6 5 4 31
|
|
34 14 31 4 5 33
|
|
35 9 6 5 8 4
|
|
36 10 33 5 8 4
|
|
37 5 24 6 5 4
|
|
38 2 34 6 5 4
|
|
39 2 35 6 5 4
|
|
40 4 24 6 5 8
|
|
41 1 34 6 5 8
|
|
42 1 35 6 5 8
|
|
43 6 24 6 5 33
|
|
44 3 34 6 5 33
|
|
45 3 35 6 5 33
|
|
46 8 5 6 24 9
|
|
47 7 34 6 24 9
|
|
48 7 35 6 24 9
|
|
49 15 10 9 14 13
|
|
50 16 10 9 14 39
|
|
51 17 13 14 9 24
|
|
52 18 24 9 14 39
|
|
53 15 14 9 10 11
|
|
54 16 14 9 10 36
|
|
55 17 11 10 9 24
|
|
56 18 24 9 10 36
|
|
57 19 14 9 24 6
|
|
58 19 10 9 24 6
|
|
59 15 9 10 11 12
|
|
60 16 9 10 11 37
|
|
61 16 12 11 10 36
|
|
62 20 36 10 11 37
|
|
63 15 10 11 12 13
|
|
64 21 10 11 12 15
|
|
65 16 13 12 11 37
|
|
66 22 15 12 11 37
|
|
67 15 11 12 13 14
|
|
68 16 11 12 13 38
|
|
69 21 14 13 12 15
|
|
70 22 15 12 13 38
|
|
71 23 11 12 15 16
|
|
72 23 11 12 15 17
|
|
73 24 11 12 15 18
|
|
74 23 13 12 15 16
|
|
75 23 13 12 15 17
|
|
76 24 13 12 15 18
|
|
77 15 12 13 14 9
|
|
78 16 12 13 14 39
|
|
79 16 9 14 13 38
|
|
80 20 38 13 14 39
|
|
81 25 12 15 16 40
|
|
82 25 12 15 16 41
|
|
83 25 12 15 16 42
|
|
84 26 17 15 16 40
|
|
85 26 17 15 16 41
|
|
86 26 17 15 16 42
|
|
87 25 18 15 16 40
|
|
88 25 18 15 16 41
|
|
89 25 18 15 16 42
|
|
90 25 12 15 17 43
|
|
91 25 12 15 17 44
|
|
92 25 12 15 17 45
|
|
93 26 16 15 17 43
|
|
94 26 16 15 17 44
|
|
95 26 16 15 17 45
|
|
96 25 18 15 17 43
|
|
97 25 18 15 17 44
|
|
98 25 18 15 17 45
|
|
99 24 23 18 15 12
|
|
100 24 19 18 15 12
|
|
101 23 23 18 15 16
|
|
102 23 19 18 15 16
|
|
103 23 23 18 15 17
|
|
104 23 19 18 15 17
|
|
105 21 22 23 18 15
|
|
106 22 15 18 23 49
|
|
107 15 19 18 23 22
|
|
108 16 19 18 23 49
|
|
109 21 20 19 18 15
|
|
110 22 15 18 19 46
|
|
111 15 23 18 19 20
|
|
112 16 23 18 19 46
|
|
113 15 18 19 20 21
|
|
114 16 18 19 20 47
|
|
115 16 21 20 19 46
|
|
116 20 46 19 20 47
|
|
117 15 19 20 21 22
|
|
118 17 19 20 21 25
|
|
119 16 22 21 20 47
|
|
120 18 25 21 20 47
|
|
121 15 20 21 22 23
|
|
122 16 20 21 22 48
|
|
123 17 23 22 21 25
|
|
124 18 25 21 22 48
|
|
125 19 20 21 25 1
|
|
126 19 22 21 25 1
|
|
127 15 21 22 23 18
|
|
128 16 21 22 23 49
|
|
129 16 18 23 22 48
|
|
130 20 48 22 23 49
|
|
131 1 75 50 51 56
|
|
132 2 75 50 51 52
|
|
133 3 75 50 51 77
|
|
134 1 76 50 51 56
|
|
135 2 76 50 51 52
|
|
136 3 76 50 51 77
|
|
137 4 74 50 51 56
|
|
138 5 74 50 51 52
|
|
139 6 74 50 51 77
|
|
140 7 75 50 74 70
|
|
141 8 51 50 74 70
|
|
142 7 76 50 74 70
|
|
143 9 50 51 56 52
|
|
144 10 77 51 56 52
|
|
145 11 50 51 52 56
|
|
146 12 50 51 52 78
|
|
147 12 50 51 52 79
|
|
148 13 56 51 52 78
|
|
149 13 56 51 52 79
|
|
150 13 56 52 51 77
|
|
151 14 77 51 52 78
|
|
152 14 77 51 52 79
|
|
153 10 78 52 56 51
|
|
154 10 79 52 56 51
|
|
155 10 81 53 57 54
|
|
156 10 80 53 57 54
|
|
157 13 57 54 53 81
|
|
158 12 55 54 53 81
|
|
159 14 81 53 54 82
|
|
160 11 55 54 53 57
|
|
161 13 57 53 54 82
|
|
162 13 57 54 53 80
|
|
163 12 55 54 53 80
|
|
164 14 80 53 54 82
|
|
165 9 55 54 57 53
|
|
166 10 82 54 57 53
|
|
167 5 73 55 54 53
|
|
168 2 83 55 54 53
|
|
169 2 84 55 54 53
|
|
170 4 73 55 54 57
|
|
171 1 83 55 54 57
|
|
172 1 84 55 54 57
|
|
173 6 73 55 54 82
|
|
174 3 83 55 54 82
|
|
175 3 84 55 54 82
|
|
176 8 54 55 73 58
|
|
177 7 83 55 73 58
|
|
178 7 84 55 73 58
|
|
179 15 59 58 63 62
|
|
180 16 59 58 63 88
|
|
181 17 62 63 58 73
|
|
182 18 73 58 63 88
|
|
183 15 63 58 59 60
|
|
184 16 63 58 59 85
|
|
185 17 60 59 58 73
|
|
186 18 73 58 59 85
|
|
187 19 63 58 73 55
|
|
188 19 59 58 73 55
|
|
189 15 58 59 60 61
|
|
190 16 58 59 60 86
|
|
191 16 61 60 59 85
|
|
192 20 85 59 60 86
|
|
193 15 59 60 61 62
|
|
194 21 59 60 61 64
|
|
195 16 62 61 60 86
|
|
196 22 64 61 60 86
|
|
197 15 60 61 62 63
|
|
198 16 60 61 62 87
|
|
199 21 63 62 61 64
|
|
200 22 64 61 62 87
|
|
201 23 60 61 64 65
|
|
202 23 60 61 64 66
|
|
203 24 60 61 64 67
|
|
204 23 62 61 64 65
|
|
205 23 62 61 64 66
|
|
206 24 62 61 64 67
|
|
207 15 61 62 63 58
|
|
208 16 61 62 63 88
|
|
209 16 58 63 62 87
|
|
210 20 87 62 63 88
|
|
211 25 61 64 65 89
|
|
212 25 61 64 65 90
|
|
213 25 61 64 65 91
|
|
214 26 66 64 65 89
|
|
215 26 66 64 65 90
|
|
216 26 66 64 65 91
|
|
217 25 67 64 65 89
|
|
218 25 67 64 65 90
|
|
219 25 67 64 65 91
|
|
220 25 61 64 66 92
|
|
221 25 61 64 66 93
|
|
222 25 61 64 66 94
|
|
223 26 65 64 66 92
|
|
224 26 65 64 66 93
|
|
225 26 65 64 66 94
|
|
226 25 67 64 66 92
|
|
227 25 67 64 66 93
|
|
228 25 67 64 66 94
|
|
229 24 72 67 64 61
|
|
230 24 68 67 64 61
|
|
231 23 72 67 64 65
|
|
232 23 68 67 64 65
|
|
233 23 72 67 64 66
|
|
234 23 68 67 64 66
|
|
235 21 71 72 67 64
|
|
236 22 64 67 72 98
|
|
237 15 68 67 72 71
|
|
238 16 68 67 72 98
|
|
239 21 69 68 67 64
|
|
240 22 64 67 68 95
|
|
241 15 72 67 68 69
|
|
242 16 72 67 68 95
|
|
243 15 67 68 69 70
|
|
244 16 67 68 69 96
|
|
245 16 70 69 68 95
|
|
246 20 95 68 69 96
|
|
247 15 68 69 70 71
|
|
248 17 68 69 70 74
|
|
249 16 71 70 69 96
|
|
250 18 74 70 69 96
|
|
251 15 69 70 71 72
|
|
252 16 69 70 71 97
|
|
253 17 72 71 70 74
|
|
254 18 74 70 71 97
|
|
255 19 69 70 74 50
|
|
256 19 71 70 74 50
|
|
257 15 70 71 72 67
|
|
258 16 70 71 72 98
|
|
259 16 67 72 71 97
|
|
260 20 97 71 72 98
|
|
261 27 101 100 99 105
|
|
262 28 107 100 99 105
|
|
263 28 108 100 99 105
|
|
264 29 101 100 99 106
|
|
265 30 107 100 99 106
|
|
266 30 108 100 99 106
|
|
267 27 104 105 99 100
|
|
268 28 117 105 99 100
|
|
269 28 118 105 99 100
|
|
270 29 104 105 99 106
|
|
271 30 117 105 99 106
|
|
272 30 118 105 99 106
|
|
273 31 99 100 101 102
|
|
274 32 109 101 100 99
|
|
275 32 110 101 100 99
|
|
276 32 107 100 101 102
|
|
277 33 107 100 101 109
|
|
278 33 107 100 101 110
|
|
279 32 108 100 101 102
|
|
280 33 108 100 101 109
|
|
281 33 108 100 101 110
|
|
282 29 100 101 102 111
|
|
283 29 100 101 102 112
|
|
284 30 109 101 102 111
|
|
285 30 109 101 102 112
|
|
286 30 110 101 102 111
|
|
287 30 110 101 102 112
|
|
288 29 105 104 103 113
|
|
289 30 115 104 103 113
|
|
290 30 116 104 103 113
|
|
291 29 105 104 103 114
|
|
292 30 115 104 103 114
|
|
293 30 116 104 103 114
|
|
294 31 103 104 105 99
|
|
295 32 117 105 104 103
|
|
296 32 118 105 104 103
|
|
297 32 115 104 105 99
|
|
298 33 115 104 105 117
|
|
299 33 115 104 105 118
|
|
300 32 116 104 105 99
|
|
301 33 116 104 105 117
|
|
302 33 116 104 105 118
|
|
|
|
Impropers
|
|
|
|
1 1 14 9 10 24
|
|
2 2 9 10 11 36
|
|
3 2 10 11 12 37
|
|
4 3 11 12 13 15
|
|
5 2 12 13 14 38
|
|
6 2 9 14 13 39
|
|
7 3 23 18 19 15
|
|
8 2 18 19 20 46
|
|
9 2 19 20 21 47
|
|
10 1 20 21 22 25
|
|
11 2 21 22 23 48
|
|
12 2 18 23 22 49
|
|
13 1 63 58 59 73
|
|
14 2 58 59 60 85
|
|
15 2 59 60 61 86
|
|
16 3 60 61 62 64
|
|
17 2 61 62 63 87
|
|
18 2 58 63 62 88
|
|
19 3 72 67 68 64
|
|
20 2 67 68 69 95
|
|
21 2 68 69 70 96
|
|
22 1 69 70 71 74
|
|
23 2 70 71 72 97
|
|
24 2 67 72 71 98
|
|
25 4 100 99 105 106
|
|
26 5 101 102 111 112
|
|
27 5 104 103 113 114
|
|
28 6 2 1 26 27
|
|
29 7 2 1 25 26
|
|
30 8 25 1 27 26
|
|
31 7 2 1 25 27
|
|
32 9 1 2 3 7
|
|
33 10 1 2 7 28
|
|
34 11 1 2 3 28
|
|
35 12 3 2 7 28
|
|
36 12 2 3 7 29
|
|
37 12 2 3 7 30
|
|
38 13 2 3 29 30
|
|
39 14 7 3 29 30
|
|
40 12 5 4 8 32
|
|
41 14 8 4 32 31
|
|
42 13 5 4 32 31
|
|
43 12 5 4 8 31
|
|
44 9 6 5 4 8
|
|
45 12 4 5 8 33
|
|
46 11 6 5 4 33
|
|
47 10 6 5 8 33
|
|
48 7 5 6 24 34
|
|
49 7 5 6 24 35
|
|
50 6 5 6 34 35
|
|
51 8 24 6 34 35
|
|
52 15 12 15 16 17
|
|
53 16 12 15 18 16
|
|
54 16 12 15 18 17
|
|
55 15 18 15 17 16
|
|
56 17 15 16 40 41
|
|
57 17 15 16 40 42
|
|
58 17 15 16 41 42
|
|
59 18 40 16 41 42
|
|
60 17 15 17 43 44
|
|
61 17 15 17 43 45
|
|
62 17 15 17 44 45
|
|
63 18 43 17 44 45
|
|
64 6 51 50 75 76
|
|
65 7 51 50 74 75
|
|
66 8 74 50 76 75
|
|
67 7 51 50 74 76
|
|
68 9 50 51 52 56
|
|
69 10 50 51 56 77
|
|
70 11 50 51 52 77
|
|
71 12 52 51 56 77
|
|
72 12 51 52 56 78
|
|
73 12 51 52 56 79
|
|
74 13 51 52 78 79
|
|
75 14 56 52 78 79
|
|
76 12 54 53 57 81
|
|
77 14 57 53 81 80
|
|
78 13 54 53 81 80
|
|
79 12 54 53 57 80
|
|
80 9 55 54 53 57
|
|
81 12 53 54 57 82
|
|
82 11 55 54 53 82
|
|
83 10 55 54 57 82
|
|
84 7 54 55 73 83
|
|
85 7 54 55 73 84
|
|
86 6 54 55 83 84
|
|
87 8 73 55 83 84
|
|
88 15 61 64 65 66
|
|
89 16 61 64 67 65
|
|
90 16 61 64 67 66
|
|
91 15 67 64 66 65
|
|
92 17 64 65 89 90
|
|
93 17 64 65 89 91
|
|
94 17 64 65 90 91
|
|
95 18 89 65 90 91
|
|
96 17 64 66 92 93
|
|
97 17 64 66 92 94
|
|
98 17 64 66 93 94
|
|
99 18 92 66 93 94
|
|
100 19 101 100 107 99
|
|
101 19 101 100 108 99
|
|
102 20 107 100 108 99
|
|
103 21 101 100 107 108
|
|
104 19 100 101 109 102
|
|
105 19 100 101 110 102
|
|
106 21 100 101 109 110
|
|
107 20 109 101 110 102
|
|
108 19 105 104 115 103
|
|
109 19 105 104 116 103
|
|
110 20 115 104 116 103
|
|
111 21 105 104 115 116
|
|
112 19 104 105 117 99
|
|
113 19 104 105 118 99
|
|
114 20 117 105 118 99
|
|
115 21 104 105 117 118
|