796 lines
22 KiB
Plaintext
796 lines
22 KiB
Plaintext
this is LAMMPS data file containing two nylon monomers
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44 atoms
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11 atom types
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42 bonds
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15 bond types
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74 angles
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29 angle types
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100 dihedrals
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36 dihedral types
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44 impropers
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13 improper types
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5 extra bond per atom
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15 extra angle per atom
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15 extra dihedral per atom
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25 extra improper per atom
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25 extra special per atom
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-25 25 xlo xhi
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-25 25 ylo yhi
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-25 25 zlo zhi
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Masses
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1 12.0112
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2 12.0112
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3 15.9994
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4 1.00797
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5 1.00797
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6 15.9994
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7 14.0067
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8 1.00797
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9 14.0067
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10 1.00797
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11 15.9994
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Pair Coeffs # lj/class2/coul/cut
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1 0.054 4.01
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2 0.12 3.81
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3 0.24 3.535
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4 0.02 2.7
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5 0.013 1.098
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6 0.267 3.3
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7 0.065 4.07
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8 0.013 1.098
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9 0.106 4.07
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10 0.013 1.098
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11 0.26 3.61
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Bond Coeffs # class2
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1 1.101 345 -691.89 844.6
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2 1.53 299.67 -501.77 679.81
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3 1.3649 368.731 -832.478 1274.02
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4 1.5202 253.707 -423.037 396.9
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5 1.202 851.14 -1918.49 2160.77
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6 0.965 532.506 -1282.9 2004.77
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7 1.53 299.67 -501.77 679.81
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8 1.101 345 -691.89 844.6
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9 1.457 365.805 -699.637 998.484
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10 1.006 466.74 -1073.6 1251.11
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11 1.452 327.166 -547.899 526.5
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12 1.01 462.75 -1053.63 1545.76
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13 1.416 359.159 -558.473 1146.38
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14 1.457 365.805 -699.637 998.484
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15 0.97 563.28 -1428.22 1902.12
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Angle Coeffs # class2
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1 107.66 39.641 -12.921 -2.4318
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2 110.77 41.453 -10.604 5.129
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3 112.67 39.516 -7.443 -9.5583
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4 123.145 55.5431 -17.2123 0.1348
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5 118.986 98.6813 -22.2485 10.3673
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6 123.145 55.5431 -17.2123 0.1348
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7 111.254 53.5303 -11.8454 -11.5405
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8 108.53 51.9747 -9.4851 -10.9985
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9 107.734 40.6099 -28.8121 0
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10 110.77 41.453 -10.604 5.129
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11 112.67 39.516 -7.443 -9.5583
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12 107.66 39.641 -12.921 -2.4318
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13 111.91 60.7147 -13.3366 -13.0785
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14 110.62 51.3137 -6.7198 -2.6003
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15 110.954 50.8652 -4.4522 -10.0298
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16 107.067 45.252 -7.5558 -9.512
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17 113.868 45.9271 -20.0824 0
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18 111.037 31.8958 -6.6942 -6.837
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19 116.94 37.5749 -8.6676 0
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20 117.961 37.4964 -8.1837 0
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21 114.302 42.6589 -10.5464 -9.3243
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22 108.937 57.401 2.9374 0
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23 107.734 40.6099 -28.8121 0
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24 116.926 39.4193 -10.9945 -8.7733
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25 118.986 98.6813 -22.2485 10.3673
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26 125.542 92.572 -34.48 -11.1871
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27 0 0 0 0
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28 111.91 60.7147 -13.3366 -13.0785
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29 103.7 49.84 -11.6 -8
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BondBond Coeffs
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1 5.3316 1.101 1.101
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2 3.3872 1.53 1.101
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3 0 1.53 1.53
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4 0 1.5202 1.3649
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5 0 1.3649 1.202
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6 46.0685 1.5202 1.202
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7 0 1.3649 0.965
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8 5.4199 1.53 1.5202
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9 0.7115 1.5202 1.101
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10 3.3872 1.53 1.101
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11 0 1.53 1.53
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12 5.3316 1.101 1.101
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13 4.6217 1.53 1.457
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14 12.426 1.457 1.101
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15 -6.4168 1.457 1.006
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16 -1.8749 1.006 1.006
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17 -3.471 1.452 1.01
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18 12.1186 1.452 1.416
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19 -0.5655 1.01 1.01
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20 -4.3126 1.01 1.416
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21 3.5446 1.452 1.53
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22 15.2994 1.452 1.101
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23 0.7115 1.101 1.5202
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24 0 1.416 1.5202
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25 0 1.202 1.3649
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26 138.495 1.416 1.202
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27 0 1.416 1.3649
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28 4.6217 1.457 1.53
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29 -9.5 0.97 0.97
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BondAngle Coeffs
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1 18.103 18.103 1.101 1.101
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2 20.754 11.421 1.53 1.101
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3 8.016 8.016 1.53 1.53
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4 0 0 1.5202 1.3649
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5 0 0 1.3649 1.202
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6 34.9982 37.1298 1.5202 1.202
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7 0 0 1.3649 0.965
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8 18.1678 15.8758 1.53 1.5202
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9 12.4632 9.1765 1.5202 1.101
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10 20.754 11.421 1.53 1.101
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11 8.016 8.016 1.53 1.53
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12 18.103 18.103 1.101 1.101
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13 6.0876 16.5702 1.53 1.457
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14 42.4332 13.4582 1.457 1.101
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15 31.8096 20.5799 1.457 1.006
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16 28.0322 28.0322 1.006 1.006
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17 11.8828 5.9339 1.452 1.01
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18 3.7812 14.8633 1.452 1.416
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19 19.8125 19.8125 1.01 1.01
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20 10.8422 29.5743 1.01 1.416
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21 4.6031 -5.479 1.452 1.53
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22 34.8907 10.6917 1.452 1.101
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23 9.1765 12.4632 1.101 1.5202
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24 0 0 1.416 1.5202
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25 0 0 1.202 1.3649
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26 62.7124 52.4045 1.416 1.202
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27 0 0 1.416 1.3649
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28 16.5702 6.0876 1.457 1.53
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29 22.35 22.35 0.97 0.97
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Dihedral Coeffs # class2
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1 -0.0228 0 0.028 0 -0.1863 0
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2 -0.1432 0 0.0617 0 -0.1083 0
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3 0.0972 0 0.0722 0 -0.2581 0
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4 0 0 0.0316 0 -0.1681 0
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5 0 0 0.0514 0 -0.143 0
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6 0 0 0 0 0 0
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7 -2.7332 0 2.9646 0 -0.0155 0
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8 0 0 0 0 0 0
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9 0 0 0 0 0 0
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10 0.0442 0 0.0292 0 0.0562 0
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11 -0.1804 0 0.0012 0 0.0371 0
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12 -0.2428 0 0.4065 0 -0.3079 0
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13 -0.1432 0 0.0617 0 -0.1083 0
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14 0.1764 0 0.1766 0 -0.5206 0
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15 0 0 0.0316 0 -0.1681 0
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16 0 0 0.0514 0 -0.143 0
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17 -1.1506 0 -0.6344 0 -0.1845 0
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18 -0.5187 0 -0.4837 0 -0.1692 0
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19 -0.0483 0 -0.0077 0 -0.0014 0
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20 -0.0148 0 -0.0791 0 -0.0148 0
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21 0.0143 0 -0.0132 0 0.0091 0
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22 0.0219 0 -0.026 0 0.0714 0
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23 -0.7532 0 2.7392 0 0.0907 0
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24 0.8297 0 3.7234 0 -0.0495 0
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25 0 0 0 0 0 0
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26 0 0 0 0 0 0
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27 -1.6938 0 2.7386 0 -0.336 0
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28 0 0 0 0 0 0
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29 0.0972 0 0.0722 0 -0.2581 0
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30 -0.0228 0 0.028 0 -0.1863 0
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31 0.1693 0 -0.009 0 -0.0687 0
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32 0.1693 0 -0.009 0 -0.0687 0
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33 0 0 0 0 0 0
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34 -1.1506 0 -0.6344 0 -0.1845 0
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35 -0.5187 0 -0.4837 0 -0.1692 0
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36 0.1764 0 0.1766 0 -0.5206 0
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AngleAngleTorsion Coeffs
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1 -5.3624 108.53 110.77
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2 -12.564 110.77 110.77
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3 -0.3801 112.67 108.53
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4 -16.164 112.67 110.77
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5 -22.045 112.67 112.67
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6 0 0 111.254
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7 0 118.985 111.254
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8 0 108.53 0
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9 0 107.734 0
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10 -8.019 108.53 123.145
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11 -15.3496 107.734 123.145
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12 -15.7572 111.91 110.77
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13 -12.564 110.77 110.77
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14 -27.3953 112.67 111.91
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15 -16.164 112.67 110.77
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16 -22.045 112.67 112.67
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17 -7.5499 111.91 110.954
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18 -10.4258 110.62 110.954
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19 -4.6337 113.868 114.302
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20 -6.659 113.868 108.937
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21 -7.4314 111.037 114.302
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22 -8.1335 111.037 108.937
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23 -6.5335 111.037 116.926
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24 -15.5547 111.037 125.542
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25 0 111.037 0
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26 -1.3234 117.961 116.926
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27 -7.3186 117.961 125.542
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28 0 117.961 0
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29 -1.0631 114.302 112.67
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30 -12.7974 114.302 110.77
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31 -5.4514 108.53 116.926
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32 -12.2417 107.734 116.926
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33 0 0 111.254
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34 -7.5499 110.954 111.91
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35 -10.4258 110.954 110.62
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36 -27.3953 111.91 112.67
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EndBondTorsion Coeffs
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1 -0.0204 0.3628 -0.4426 -0.0097 -0.0315 -0.0755 1.5202 1.101
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2 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101
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3 0.0062 -0.0002 0.0036 0.0055 0.006 -0.0009 1.53 1.5202
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4 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101
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5 -0.0732 0 0 -0.0732 0 0 1.53 1.53
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6 0 0 0 0 0 0 1.5202 0.965
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7 0 0 0 0 0 0 1.202 0.965
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8 0 0 0 0 0 0 1.53 1.3649
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9 0 0 0 0 0 0 1.101 1.3649
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10 0.2654 0.0503 0.1046 -0.281 0.0816 -0.1522 1.53 1.202
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11 1.2143 0.2831 0.3916 -0.2298 0.0354 0.3853 1.101 1.202
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12 0.1022 0.209 0.6433 0.196 0.7056 0.112 1.457 1.101
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13 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101
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14 0.1032 0.5896 -0.4836 0.0579 -0.0043 -0.1906 1.53 1.457
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15 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101
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16 -0.0732 0 0 -0.0732 0 0 1.53 1.53
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17 -0.9466 0.9356 -0.5542 0.057 0.0625 0.4112 1.53 1.006
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18 -1.1685 0.9266 -0.0993 0.085 0.3061 0.2104 1.101 1.006
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19 -0.0992 -0.0727 -0.4139 0.132 0.0015 0.1324 1.01 1.53
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20 -0.4894 0.1644 0.3105 -0.8983 0.2826 0.0881 1.01 1.101
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21 -0.1245 -0.9369 0.7781 -0.2033 0.0035 0.056 1.416 1.53
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22 0.2292 1.1732 -0.058 -0.3667 0.8197 0.1335 1.416 1.101
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23 0.2299 -0.1141 -0.1424 0.0933 -0.4631 0.2883 1.452 1.5202
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24 0.1598 0.7253 -0.1007 0.1226 -2.1326 0.5581 1.452 1.202
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25 0 0 0 0 0 0 1.452 1.3649
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26 0.6413 0.1676 0.144 -0.6979 0.5619 0.4212 1.01 1.5202
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27 0.1214 0.1936 0.0816 -0.7604 -2.6431 1.2467 1.01 1.202
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28 0 0 0 0 0 0 1.01 1.3649
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29 -0.0797 -0.0406 0.0255 0.0742 0.0105 0.0518 1.452 1.53
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30 0.3022 0.2513 0.4641 -0.0601 -0.3763 -0.1876 1.452 1.101
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31 -0.2631 -0.0076 -0.1145 -0.2751 -0.3058 -0.1767 1.53 1.416
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32 -0.0268 0.7836 0.0035 0.3552 -0.2685 0.5834 1.101 1.416
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33 0 0 0 0 0 0 1.416 0.965
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34 0.057 0.0625 0.4112 -0.9466 0.9356 -0.5542 1.006 1.53
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35 0.085 0.3061 0.2104 -1.1685 0.9266 -0.0993 1.006 1.101
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36 0.0579 -0.0043 -0.1906 0.1032 0.5896 -0.4836 1.457 1.53
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MiddleBondTorsion Coeffs
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1 -3.5039 1.2458 -0.761 1.53
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2 -14.261 -0.5322 -0.4864 1.53
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3 -1.5945 0.2267 -0.6911 1.53
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4 -14.879 -3.6581 -0.3138 1.53
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5 -17.787 -7.1877 0 1.53
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6 0 0 0 1.3649
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7 0 0 0 1.3649
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8 0 0 0 1.5202
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9 0 0 0 1.5202
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10 0.3388 -0.1096 0.1219 1.5202
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11 0.2359 0.9139 0.9594 1.5202
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12 -10.4959 -0.7647 -0.0545 1.53
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13 -14.261 -0.5322 -0.4864 1.53
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14 -15.4174 -7.3055 -1.0749 1.53
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15 -14.879 -3.6581 -0.3138 1.53
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16 -17.787 -7.1877 0 1.53
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17 -2.2208 0.5479 -0.3527 1.457
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18 -3.4611 1.6996 -0.6007 1.457
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19 -3.5406 -3.3866 0.0352 1.452
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20 -1.1752 2.8058 0.8083 1.452
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21 -3.9501 -0.4002 -0.6798 1.452
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22 -0.6899 -2.2646 1.1579 1.452
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23 0 0 0 1.416
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24 -8.8301 14.3079 -1.7716 1.416
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25 0 0 0 1.416
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26 0 0 0 1.416
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27 -0.9084 6.1447 -0.4852 1.416
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28 0 0 0 1.416
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29 -4.2324 -3.3023 -1.3244 1.53
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30 -4.1028 -0.5941 -0.047 1.53
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31 0 0 0 1.5202
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32 0 0 0 1.5202
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33 0 0 0 1.3649
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34 -2.2208 0.5479 -0.3527 1.457
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35 -3.4611 1.6996 -0.6007 1.457
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36 -15.4174 -7.3055 -1.0749 1.53
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BondBond13 Coeffs
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1 0 1.5202 1.101
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2 0 1.101 1.101
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3 0 1.53 1.5202
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4 0 1.53 1.101
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5 0 1.53 1.53
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6 0 1.5202 0.965
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7 0 1.202 0.965
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8 0 1.53 1.3649
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9 0 1.101 1.3649
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10 0 1.53 1.202
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11 0 1.101 1.202
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12 0 1.457 1.101
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13 0 1.101 1.101
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14 0 1.53 1.457
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15 0 1.53 1.101
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16 0 1.53 1.53
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17 0 1.53 1.006
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18 0 1.101 1.006
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19 0 1.01 1.53
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20 0 1.01 1.101
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21 0 1.416 1.53
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22 0 1.416 1.101
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23 0 1.452 1.5202
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24 0 1.452 1.202
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25 0 1.452 1.3649
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26 0 1.01 1.5202
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27 0 1.01 1.202
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28 0 1.01 1.3649
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29 0 1.452 1.53
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30 0 1.452 1.101
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31 0 1.53 1.416
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32 0 1.101 1.416
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33 0 1.416 0.965
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34 0 1.006 1.53
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35 0 1.006 1.101
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36 0 1.457 1.53
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AngleTorsion Coeffs
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1 -0.7466 -0.9448 -0.6321 0.0162 1.4211 -1.4092 108.53 110.77
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2 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77
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3 -0.2607 0.3203 -0.2283 0.0515 -0.0674 -0.0474 112.67 108.53
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4 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77
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5 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67
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6 0 0 0 0 0 0 0 111.254
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7 0 0 0 0 0 0 118.985 111.254
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8 0 0 0 0 0 0 108.53 0
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9 0 0 0 0 0 0 107.734 0
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10 0.0885 -1.3703 -0.5452 0.675 0.5965 0.6725 108.53 123.145
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11 9.1299 -0.4847 0.3582 -1.4946 0.7308 -0.2083 107.734 123.145
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12 -1.1075 0.282 0.8318 0.5111 1.6328 -1.0155 111.91 110.77
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13 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77
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14 -1.9225 -1.345 0.221 2.0125 0.944 -2.7612 112.67 111.91
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15 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77
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16 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67
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17 -3.343 4.4558 -0.0346 0.2873 -0.8072 -0.096 111.91 110.954
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18 -3.9582 2.0063 0.3213 -0.4294 -0.4442 -0.6141 110.62 110.954
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19 -0.5807 0.2041 -0.1384 -2.8967 2.7084 -0.0375 113.868 114.302
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20 -0.3868 0.2041 0.0445 -3.7022 1.3876 0.2393 113.868 108.937
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21 -1.523 1.1296 0.7167 -0.7555 0.0564 1.2177 111.037 114.302
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22 0.0372 -0.3418 -0.0775 -1.5157 2.0781 0.5364 111.037 108.937
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23 5.916 1.7856 0.4052 4.2133 2.9302 3.2903 111.037 116.926
|
|
24 7.4427 2.1505 -0.2206 4.4466 4.0317 1.7129 111.037 125.542
|
|
25 0 0 0 0 0 0 111.037 0
|
|
26 1.9306 0.2105 0.0557 -2.2134 1.2909 0.9726 117.961 116.926
|
|
27 2.3848 0.703 0.1399 -2.6238 0.3606 0.5474 117.961 125.542
|
|
28 0 0 0 0 0 0 117.961 0
|
|
29 0.2039 0.1602 -0.7946 -0.5501 -1.6982 0.2485 114.302 112.67
|
|
30 -1.982 0.2325 -0.3928 -1.2469 1.6933 -1.2081 114.302 110.77
|
|
31 2.1802 -0.0335 -1.3816 2.1221 0.5032 -0.0767 108.53 116.926
|
|
32 7.095 0.0075 0.691 2.0013 0.5068 0.8406 107.734 116.926
|
|
33 0 0 0 0 0 0 0 111.254
|
|
34 0.2873 -0.8072 -0.096 -3.343 4.4558 -0.0346 110.954 111.91
|
|
35 -0.4294 -0.4442 -0.6141 -3.9582 2.0063 0.3213 110.954 110.62
|
|
36 2.0125 0.944 -2.7612 -1.9225 -1.345 0.221 111.91 112.67
|
|
|
|
Improper Coeffs # class2
|
|
|
|
1 0 0
|
|
2 0 0
|
|
3 0 0
|
|
4 0 0
|
|
5 0 0
|
|
6 0 0
|
|
7 0 0
|
|
8 0 0
|
|
9 0 0
|
|
10 0 0
|
|
11 0 0
|
|
12 0 0
|
|
13 24.3329 0
|
|
|
|
AngleAngle Coeffs
|
|
|
|
1 0 0 0 0 118.985 123.145
|
|
2 0.2738 -0.4825 0.2738 110.77 107.66 110.77
|
|
3 -1.3199 -1.3199 0.1184 112.67 110.77 110.77
|
|
4 2.0403 -1.8202 1.0827 108.53 107.734 110.77
|
|
5 -3.3867 -3.4976 -3.3867 107.734 107.66 107.734
|
|
6 0 0 0 110.954 107.067 110.954
|
|
7 0.2738 -0.4825 0.2738 110.77 107.66 110.77
|
|
8 -1.3199 -1.3199 0.1184 112.67 110.77 110.77
|
|
9 -2.5301 0.5381 2.4286 111.91 110.62 110.77
|
|
10 2.4321 -3.5496 2.4321 110.62 107.66 110.62
|
|
11 0 0 0 123.145 118.985 0
|
|
12 0 0 0 113.868 117.961 111.037
|
|
13 0 0 0 116.926 123.145 125.542
|
|
|
|
Atoms # full
|
|
|
|
1 1 1 0.0000000000000000e+00 12.288168 0.738732 4.374280 0 0 0
|
|
2 1 2 2.9999999999999999e-01 13.959928 -0.883144 5.090597 0 0 0
|
|
3 1 3 0.0000000000000000e+00 14.411288 -1.994419 5.682160 0 0 0
|
|
4 1 4 0.0000000000000000e+00 12.881083 0.872503 3.506176 0 0 0
|
|
5 1 4 0.0000000000000000e+00 11.232775 0.801641 3.998777 0 0 0
|
|
6 1 5 0.0000000000000000e+00 13.704366 -2.470396 6.130105 0 0 0
|
|
7 1 1 0.0000000000000000e+00 12.489752 -0.793693 4.710639 0 0 0
|
|
8 1 1 0.0000000000000000e+00 12.455071 1.866388 5.385870 0 0 0
|
|
9 1 1 0.0000000000000000e+00 11.248961 1.901849 6.347664 0 0 0
|
|
10 1 2 2.9999999999999999e-01 10.005971 2.466710 5.772840 -1 1 0
|
|
11 1 6 0.0000000000000000e+00 14.795360 -0.034436 4.807367 0 0 0
|
|
12 1 6 0.0000000000000000e+00 9.115239 1.654547 5.617002 -1 0 0
|
|
13 1 3 0.0000000000000000e+00 9.745096 3.807654 5.573585 -1 1 0
|
|
14 1 4 0.0000000000000000e+00 12.248215 -1.371492 3.808598 0 0 0
|
|
15 1 4 0.0000000000000000e+00 11.715755 -1.036825 5.500449 0 0 0
|
|
16 1 4 0.0000000000000000e+00 12.559724 2.807687 4.858452 0 1 0
|
|
17 1 4 0.0000000000000000e+00 13.299968 1.616570 6.123781 0 0 0
|
|
18 1 4 0.0000000000000000e+00 11.650505 2.330454 7.282410 0 1 0
|
|
19 1 4 0.0000000000000000e+00 10.888420 0.913219 6.637162 -1 0 0
|
|
20 1 5 0.0000000000000000e+00 10.550073 4.294209 5.758192 -1 1 0
|
|
21 2 1 0.0000000000000000e+00 5.851425 1.929552 6.038335 0 0 0
|
|
22 2 1 0.0000000000000000e+00 6.741509 3.160751 6.233074 0 0 0
|
|
23 2 7 -2.9999999999999999e-01 7.957761 3.121780 5.252257 1 0 0
|
|
24 2 7 -2.9999999999999999e-01 2.599653 -2.258940 5.985863 0 -1 0
|
|
25 2 1 0.0000000000000000e+00 3.834337 -1.907078 5.441528 0 -1 0
|
|
26 2 1 0.0000000000000000e+00 4.810793 -1.083699 6.310184 0 -1 0
|
|
27 2 4 0.0000000000000000e+00 6.505912 1.182799 5.449104 0 0 0
|
|
28 2 4 0.0000000000000000e+00 5.156429 2.256468 5.348423 0 0 0
|
|
29 2 4 0.0000000000000000e+00 7.232782 3.178785 7.181911 0 0 0
|
|
30 2 4 0.0000000000000000e+00 6.251671 4.103621 6.222913 0 0 0
|
|
31 2 8 0.0000000000000000e+00 8.249909 4.070668 4.881297 1 0 0
|
|
32 2 8 0.0000000000000000e+00 7.813025 2.623184 4.400744 1 0 0
|
|
33 2 8 0.0000000000000000e+00 2.626695 -2.857547 6.817247 0 -1 0
|
|
34 2 8 0.0000000000000000e+00 1.955281 -2.684319 5.328460 0 -1 0
|
|
35 2 4 0.0000000000000000e+00 3.637708 -1.322842 4.469265 0 -1 0
|
|
36 2 4 0.0000000000000000e+00 4.415570 -2.739689 4.997336 0 -1 0
|
|
37 2 4 0.0000000000000000e+00 5.710714 -1.010014 5.642798 0 -1 0
|
|
38 2 4 0.0000000000000000e+00 5.103831 -1.696423 7.160345 0 -1 0
|
|
39 2 1 0.0000000000000000e+00 5.270763 1.286629 7.308822 0 0 0
|
|
40 2 4 0.0000000000000000e+00 4.834381 2.168531 7.931687 0 0 1
|
|
41 2 4 0.0000000000000000e+00 6.118354 0.786724 7.794709 0 0 1
|
|
42 2 1 0.0000000000000000e+00 4.273849 0.167695 6.957862 0 -1 0
|
|
43 2 4 0.0000000000000000e+00 3.792544 -0.081782 7.904418 0 -1 1
|
|
44 2 4 0.0000000000000000e+00 3.527495 0.674238 6.348869 0 0 0
|
|
|
|
Velocities
|
|
|
|
1 -2.4626989626218821e-03 -1.5920230003311222e-03 -3.0621927786115238e-03
|
|
2 9.5082416704385837e-03 -6.9903166167507250e-03 1.3702671335945608e-02
|
|
3 2.3431518493187576e-03 -2.9261683108242173e-03 1.4269399726982105e-03
|
|
4 -1.8184451408256214e-02 3.1103803691687960e-02 -1.3358827768357973e-02
|
|
5 2.6084132471017967e-02 -1.0819576493517332e-02 3.0403384454794881e-02
|
|
6 -4.7312115958218744e-03 -1.9111462399478338e-02 -3.6793354156497558e-02
|
|
7 -7.5068797595949869e-03 6.5661422055962489e-03 1.3226575122695422e-03
|
|
8 3.3807881380161281e-03 3.0458732663557089e-03 2.2368826795446284e-03
|
|
9 -3.1113905793879316e-03 8.2908867720754773e-03 -1.7561238039496530e-03
|
|
10 2.4685206571693056e-03 1.3194776209841030e-03 -2.8041877032800441e-03
|
|
11 -3.4945605770565296e-03 3.2323777135621814e-03 1.6223017668450866e-03
|
|
12 -6.1153483612847778e-03 -5.1534857074262185e-03 1.7735747357354274e-03
|
|
13 2.1384296781859011e-04 -4.5398902942729667e-03 6.1649769894413760e-03
|
|
14 2.5004619864373401e-03 -1.5709184283264888e-03 2.0837548254667757e-02
|
|
15 6.0547939205643532e-03 -1.2650704436910937e-02 -5.4430753266962190e-03
|
|
16 -1.0374605775698001e-02 9.1408658463889240e-03 -1.1306875858287088e-02
|
|
17 -1.2736499128987409e-02 -9.1726811852506501e-03 5.1136502685461254e-03
|
|
18 7.6741778607048112e-03 1.8629856635459279e-02 -1.1300096447670932e-02
|
|
19 -1.8616138775281121e-02 1.0848388547730185e-03 -5.7118433687798576e-03
|
|
20 5.4137572241479059e-03 -1.4564578166395727e-02 -1.2618420441909540e-02
|
|
21 5.8473521452312256e-03 -4.0595286000332086e-03 -6.2517801580146415e-03
|
|
22 3.6402033824753104e-03 -1.4629540504663154e-03 -4.0030712318898046e-03
|
|
23 9.0266305019107689e-03 -2.7511425384659687e-03 4.5576402565437142e-03
|
|
24 -1.3102302415548614e-02 -4.7286703965305791e-03 -1.8966887841189517e-03
|
|
25 7.8621682621103171e-03 -4.2046313540949568e-03 9.6887957374751301e-04
|
|
26 -4.7380176438337968e-03 9.6090441940775827e-03 -8.7592431387039336e-03
|
|
27 5.4311658811632517e-03 2.0032224663495989e-02 -9.4952076489808503e-03
|
|
28 -2.9056381493904374e-03 3.3317109723156875e-03 1.6650350064426677e-02
|
|
29 -6.4569944033489122e-03 2.8423983541959541e-03 -2.6066912906505167e-02
|
|
30 -2.2173867823429387e-02 1.4628839880961319e-02 -2.3330833961402380e-02
|
|
31 9.1925713381983114e-03 -2.5697556639281928e-03 -1.2822203161488303e-02
|
|
32 -8.3206975051927905e-03 -2.2538429924858707e-03 7.7620244118580314e-03
|
|
33 1.9920685674825727e-02 5.0317764848494097e-03 -2.1106672824976403e-02
|
|
34 1.4118463330250982e-02 1.7455545466840316e-02 -1.2482101375598437e-02
|
|
35 -6.1116505640437966e-03 1.3353021777303568e-02 -2.5492434283827668e-02
|
|
36 9.1001521565859649e-03 5.5737774505222404e-03 1.4573768978939985e-02
|
|
37 1.6523593470528035e-03 -2.2107518020000917e-02 2.0311423445130115e-02
|
|
38 -1.0346275393471860e-02 1.6055856586351790e-02 5.5489127019262424e-03
|
|
39 -3.2054811383248638e-03 1.6779208962376315e-03 2.9390509537535661e-03
|
|
40 1.9649219364916443e-02 4.0815776523222859e-03 -9.8422441166041274e-03
|
|
41 5.6961697588160361e-04 7.1361132234741477e-04 4.6335764220256257e-03
|
|
42 2.2221300208006252e-03 3.6217319632558197e-03 -6.3299398503455151e-03
|
|
43 2.5710172734841170e-03 8.0029179814482924e-03 1.9992986928468189e-02
|
|
44 -6.0827581822674656e-03 -1.1834273655641976e-02 2.0526923045885208e-02
|
|
|
|
Bonds
|
|
|
|
1 1 1 5
|
|
2 1 1 4
|
|
3 2 1 7
|
|
4 2 1 8
|
|
5 3 2 3
|
|
6 5 2 11
|
|
7 6 3 6
|
|
8 4 7 2
|
|
9 1 7 14
|
|
10 1 7 15
|
|
11 2 8 9
|
|
12 1 8 16
|
|
13 1 8 17
|
|
14 4 9 10
|
|
15 1 9 18
|
|
16 1 9 19
|
|
17 5 10 12
|
|
18 3 10 13
|
|
19 6 13 20
|
|
20 7 21 22
|
|
21 8 21 27
|
|
22 8 21 28
|
|
23 7 21 39
|
|
24 9 22 23
|
|
25 8 22 29
|
|
26 8 22 30
|
|
27 10 23 31
|
|
28 10 23 32
|
|
29 10 24 33
|
|
30 10 24 34
|
|
31 9 25 24
|
|
32 7 25 26
|
|
33 8 25 35
|
|
34 8 25 36
|
|
35 8 26 37
|
|
36 8 26 38
|
|
37 7 26 42
|
|
38 8 39 40
|
|
39 8 39 41
|
|
40 7 39 42
|
|
41 8 42 43
|
|
42 8 42 44
|
|
|
|
Angles
|
|
|
|
1 1 5 1 4
|
|
2 2 7 1 5
|
|
3 2 8 1 5
|
|
4 2 7 1 4
|
|
5 2 8 1 4
|
|
6 3 7 1 8
|
|
7 4 7 2 3
|
|
8 5 3 2 11
|
|
9 6 7 2 11
|
|
10 7 2 3 6
|
|
11 8 1 7 2
|
|
12 2 1 7 14
|
|
13 2 1 7 15
|
|
14 9 2 7 14
|
|
15 9 2 7 15
|
|
16 1 14 7 15
|
|
17 3 1 8 9
|
|
18 2 1 8 16
|
|
19 2 1 8 17
|
|
20 2 9 8 16
|
|
21 2 9 8 17
|
|
22 1 16 8 17
|
|
23 8 8 9 10
|
|
24 2 8 9 18
|
|
25 2 8 9 19
|
|
26 9 10 9 18
|
|
27 9 10 9 19
|
|
28 1 18 9 19
|
|
29 6 9 10 12
|
|
30 4 9 10 13
|
|
31 5 13 10 12
|
|
32 7 10 13 20
|
|
33 10 22 21 27
|
|
34 10 22 21 28
|
|
35 11 22 21 39
|
|
36 12 27 21 28
|
|
37 10 39 21 27
|
|
38 10 39 21 28
|
|
39 13 21 22 23
|
|
40 10 21 22 29
|
|
41 10 21 22 30
|
|
42 14 23 22 29
|
|
43 14 23 22 30
|
|
44 12 29 22 30
|
|
45 15 22 23 31
|
|
46 15 22 23 32
|
|
47 16 31 23 32
|
|
48 15 25 24 33
|
|
49 15 25 24 34
|
|
50 16 33 24 34
|
|
51 13 26 25 24
|
|
52 14 24 25 35
|
|
53 14 24 25 36
|
|
54 10 26 25 35
|
|
55 10 26 25 36
|
|
56 12 35 25 36
|
|
57 10 25 26 37
|
|
58 10 25 26 38
|
|
59 11 25 26 42
|
|
60 12 37 26 38
|
|
61 10 42 26 37
|
|
62 10 42 26 38
|
|
63 10 21 39 40
|
|
64 10 21 39 41
|
|
65 11 21 39 42
|
|
66 12 40 39 41
|
|
67 10 42 39 40
|
|
68 10 42 39 41
|
|
69 11 26 42 39
|
|
70 10 26 42 43
|
|
71 10 26 42 44
|
|
72 10 39 42 43
|
|
73 10 39 42 44
|
|
74 12 43 42 44
|
|
|
|
Dihedrals
|
|
|
|
1 2 5 1 7 14
|
|
2 2 5 1 7 15
|
|
3 2 4 1 7 14
|
|
4 2 4 1 7 15
|
|
5 3 8 1 7 2
|
|
6 4 8 1 7 14
|
|
7 4 8 1 7 15
|
|
8 2 5 1 8 16
|
|
9 2 5 1 8 17
|
|
10 2 4 1 8 16
|
|
11 2 4 1 8 17
|
|
12 5 7 1 8 9
|
|
13 4 7 1 8 16
|
|
14 4 7 1 8 17
|
|
15 6 7 2 3 6
|
|
16 7 11 2 3 6
|
|
17 1 2 7 1 5
|
|
18 1 2 7 1 4
|
|
19 8 1 7 2 3
|
|
20 9 14 7 2 3
|
|
21 9 15 7 2 3
|
|
22 10 1 7 2 11
|
|
23 11 14 7 2 11
|
|
24 11 15 7 2 11
|
|
25 4 9 8 1 5
|
|
26 4 9 8 1 4
|
|
27 3 1 8 9 10
|
|
28 4 1 8 9 18
|
|
29 4 1 8 9 19
|
|
30 2 16 8 9 18
|
|
31 2 16 8 9 19
|
|
32 2 17 8 9 18
|
|
33 2 17 8 9 19
|
|
34 1 10 9 8 16
|
|
35 1 10 9 8 17
|
|
36 10 8 9 10 12
|
|
37 8 8 9 10 13
|
|
38 11 18 9 10 12
|
|
39 9 18 9 10 13
|
|
40 11 19 9 10 12
|
|
41 9 19 9 10 13
|
|
42 6 9 10 13 20
|
|
43 7 12 10 13 20
|
|
44 13 27 21 22 29
|
|
45 13 27 21 22 30
|
|
46 13 28 21 22 29
|
|
47 13 28 21 22 30
|
|
48 14 39 21 22 23
|
|
49 15 39 21 22 29
|
|
50 15 39 21 22 30
|
|
51 15 22 21 39 40
|
|
52 15 22 21 39 41
|
|
53 16 22 21 39 42
|
|
54 13 27 21 39 40
|
|
55 13 27 21 39 41
|
|
56 13 28 21 39 40
|
|
57 13 28 21 39 41
|
|
58 12 23 22 21 27
|
|
59 12 23 22 21 28
|
|
60 17 21 22 23 31
|
|
61 17 21 22 23 32
|
|
62 18 29 22 23 31
|
|
63 18 29 22 23 32
|
|
64 18 30 22 23 31
|
|
65 18 30 22 23 32
|
|
66 17 26 25 24 33
|
|
67 18 35 25 24 33
|
|
68 18 36 25 24 33
|
|
69 17 26 25 24 34
|
|
70 18 35 25 24 34
|
|
71 18 36 25 24 34
|
|
72 12 24 25 26 37
|
|
73 12 24 25 26 38
|
|
74 13 35 25 26 37
|
|
75 13 35 25 26 38
|
|
76 13 36 25 26 37
|
|
77 13 36 25 26 38
|
|
78 14 42 26 25 24
|
|
79 15 42 26 25 35
|
|
80 15 42 26 25 36
|
|
81 16 25 26 42 39
|
|
82 15 25 26 42 43
|
|
83 15 25 26 42 44
|
|
84 13 37 26 42 43
|
|
85 13 37 26 42 44
|
|
86 13 38 26 42 43
|
|
87 13 38 26 42 44
|
|
88 15 42 39 21 27
|
|
89 15 42 39 21 28
|
|
90 16 21 39 42 26
|
|
91 15 21 39 42 43
|
|
92 15 21 39 42 44
|
|
93 13 40 39 42 43
|
|
94 13 40 39 42 44
|
|
95 13 41 39 42 43
|
|
96 13 41 39 42 44
|
|
97 15 39 42 26 37
|
|
98 15 39 42 26 38
|
|
99 15 26 42 39 40
|
|
100 15 26 42 39 41
|
|
|
|
Impropers
|
|
|
|
1 2 7 1 4 5
|
|
2 2 8 1 4 5
|
|
3 3 7 1 8 5
|
|
4 3 7 1 8 4
|
|
5 1 7 2 3 11
|
|
6 4 1 7 2 14
|
|
7 4 1 7 2 15
|
|
8 2 1 7 14 15
|
|
9 5 2 7 14 15
|
|
10 3 1 8 9 16
|
|
11 3 1 8 9 17
|
|
12 2 1 8 16 17
|
|
13 2 9 8 16 17
|
|
14 4 8 9 10 18
|
|
15 4 8 9 10 19
|
|
16 2 8 9 18 19
|
|
17 5 10 9 18 19
|
|
18 1 9 10 13 12
|
|
19 7 22 21 27 28
|
|
20 8 22 21 39 27
|
|
21 8 22 21 39 28
|
|
22 7 39 21 28 27
|
|
23 9 21 22 23 29
|
|
24 9 21 22 23 30
|
|
25 7 21 22 29 30
|
|
26 10 23 22 29 30
|
|
27 6 22 23 31 32
|
|
28 6 25 24 33 34
|
|
29 9 26 25 24 35
|
|
30 9 26 25 24 36
|
|
31 10 24 25 35 36
|
|
32 7 26 25 35 36
|
|
33 7 25 26 37 38
|
|
34 8 25 26 42 37
|
|
35 8 25 26 42 38
|
|
36 7 42 26 38 37
|
|
37 7 21 39 40 41
|
|
38 8 21 39 42 40
|
|
39 8 21 39 42 41
|
|
40 7 42 39 41 40
|
|
41 8 26 42 39 43
|
|
42 8 26 42 39 44
|
|
43 7 26 42 43 44
|
|
44 7 39 42 43 44
|