821 lines
21 KiB
Plaintext
821 lines
21 KiB
Plaintext
LAMMPS data file via write_data, version 27 Jun 2024, timestep = 0, units = real
|
|
|
|
44 atoms
|
|
11 atom types
|
|
42 bonds
|
|
13 bond types
|
|
74 angles
|
|
26 angle types
|
|
100 dihedrals
|
|
33 dihedral types
|
|
16 impropers
|
|
5 improper types
|
|
|
|
-25 25 xlo xhi
|
|
-25 25 ylo yhi
|
|
-25 25 zlo zhi
|
|
|
|
Atom Type Labels
|
|
|
|
1 c2
|
|
2 c_1
|
|
3 o
|
|
4 hc
|
|
5 ho
|
|
6 o_1
|
|
7 na
|
|
8 hn
|
|
9 n
|
|
10 hw
|
|
11 o*
|
|
|
|
Bond Type Labels
|
|
|
|
1 c2-hc
|
|
2 c2-c2
|
|
3 c_1-o
|
|
4 c2-c_1
|
|
5 c_1-o_1
|
|
6 o-ho
|
|
7 na-c2
|
|
8 na-hn
|
|
9 n-c2
|
|
10 n-hn
|
|
11 n-c_1
|
|
12 c2-na
|
|
13 hw-o*
|
|
|
|
Angle Type Labels
|
|
|
|
1 hc-c2-hc
|
|
2 c2-c2-hc
|
|
3 c2-c2-c2
|
|
4 c2-c_1-o_1
|
|
5 o-c_1-o_1
|
|
6 c2-c_1-o
|
|
7 c_1-o-ho
|
|
8 c2-c2-c_1
|
|
9 c_1-c2-hc
|
|
10 c2-c2-na
|
|
11 na-c2-hc
|
|
12 c2-na-hn
|
|
13 hn-na-hn
|
|
14 c2-n-hn
|
|
15 c2-n-c_1
|
|
16 hn-n-hn
|
|
17 hn-n-c_1
|
|
18 n-c2-c2
|
|
19 n-c2-hc
|
|
20 hc-c2-c_1
|
|
21 n-c_1-c2
|
|
22 o_1-c_1-o
|
|
23 n-c_1-o_1
|
|
24 n-c_1-o
|
|
25 na-c2-c2
|
|
26 hw-o*-hw
|
|
|
|
Dihedral Type Labels
|
|
|
|
1 c_1-c2-c2-hc
|
|
2 hc-c2-c2-hc
|
|
3 c2-c2-c2-c_1
|
|
4 c2-c2-c2-hc
|
|
5 c2-c2-c2-c2
|
|
6 c2-c_1-o-ho
|
|
7 o_1-c_1-o-ho
|
|
8 c2-c2-c_1-o
|
|
9 hc-c2-c_1-o
|
|
10 c2-c2-c_1-o_1
|
|
11 hc-c2-c_1-o_1
|
|
12 na-c2-c2-hc
|
|
13 c2-c2-c2-na
|
|
14 c2-c2-na-hn
|
|
15 hn-na-c2-hc
|
|
16 hn-n-c2-c2
|
|
17 hn-n-c2-hc
|
|
18 c_1-n-c2-c2
|
|
19 c_1-n-c2-hc
|
|
20 c2-n-c_1-c2
|
|
21 c2-n-c_1-o_1
|
|
22 c2-n-c_1-o
|
|
23 hn-n-c_1-c2
|
|
24 hn-n-c_1-o_1
|
|
25 hn-n-c_1-o
|
|
26 n-c2-c2-c2
|
|
27 n-c2-c2-hc
|
|
28 c2-c2-c_1-n
|
|
29 hc-c2-c_1-n
|
|
30 n-c_1-o-ho
|
|
31 hn-na-c2-c2
|
|
32 hc-c2-na-hn
|
|
33 na-c2-c2-c2
|
|
|
|
Improper Type Labels
|
|
|
|
1 c2-c_1-o-o_1
|
|
2 c2-na-hn-hn
|
|
3 c2-c_1-o_1-o
|
|
4 c2-n-hn-c_1
|
|
5 n-c_1-c2-o_1
|
|
|
|
Masses
|
|
|
|
1 12.0112
|
|
2 12.0112
|
|
3 15.9994
|
|
4 1.00797
|
|
5 1.00797
|
|
6 15.9994
|
|
7 14.0067
|
|
8 1.00797
|
|
9 14.0067
|
|
10 1.00797
|
|
11 15.9994
|
|
|
|
Pair Coeffs # lj/class2/coul/long
|
|
|
|
1 0.054 4.01
|
|
2 0.12 3.81
|
|
3 0.24 3.535
|
|
4 0.02 2.7
|
|
5 0.013 1.098
|
|
6 0.267 3.3
|
|
7 0.065 4.07
|
|
8 0.013 1.098
|
|
9 0.106 4.07
|
|
10 0.013 1.098
|
|
11 0.26 3.61
|
|
|
|
Bond Coeffs # class2
|
|
|
|
1 1.101 345 -691.89 844.6
|
|
2 1.53 299.67 -501.77 679.81
|
|
3 1.3649 368.731 -832.478 1274.02
|
|
4 1.5202 253.707 -423.037 396.9
|
|
5 1.202 851.14 -1918.49 2160.77
|
|
6 0.965 532.506 -1282.9 2004.77
|
|
7 1.457 365.805 -699.637 998.484
|
|
8 1.006 466.74 -1073.6 1251.11
|
|
9 1.452 327.166 -547.899 526.5
|
|
10 1.01 462.75 -1053.63 1545.76
|
|
11 1.416 359.159 -558.473 1146.38
|
|
12 1.457 365.805 -699.637 998.484
|
|
13 0.97 563.28 -1428.22 1902.12
|
|
|
|
Angle Coeffs # class2
|
|
|
|
1 107.66 39.641 -12.921 -2.4318
|
|
2 110.77 41.453 -10.604 5.129
|
|
3 112.67 39.516 -7.443 -9.5583
|
|
4 123.145 55.5431 -17.2123 0.1348
|
|
5 118.986 98.6813 -22.2485 10.3673
|
|
6 123.145 55.5431 -17.2123 0.1348
|
|
7 111.254 53.5303 -11.8454 -11.5405
|
|
8 108.53 51.9747 -9.4851 -10.9985
|
|
9 107.734 40.6099 -28.8121 0
|
|
10 111.91 60.7147 -13.3366 -13.0785
|
|
11 110.62 51.3137 -6.7198 -2.6003
|
|
12 110.954 50.8652 -4.4522 -10.0298
|
|
13 107.067 45.252 -7.5558 -9.512
|
|
14 113.868 45.9271 -20.0824 0
|
|
15 111.037 31.8958 -6.6942 -6.837
|
|
16 116.94 37.5749 -8.6676 0
|
|
17 117.961 37.4964 -8.1837 0
|
|
18 114.302 42.6589 -10.5464 -9.3243
|
|
19 108.937 57.401 2.9374 0
|
|
20 107.734 40.6099 -28.8121 0
|
|
21 116.926 39.4193 -10.9945 -8.7733
|
|
22 118.986 98.6813 -22.2485 10.3673
|
|
23 125.542 92.572 -34.48 -11.1871
|
|
24 125.542 92.572 -34.48 -11.1871
|
|
25 111.91 60.7147 -13.3366 -13.0785
|
|
26 103.7 49.84 -11.6 -8
|
|
|
|
BondBond Coeffs
|
|
|
|
1 5.3316 1.101 1.101
|
|
2 3.3872 1.53 1.101
|
|
3 0 1.53 1.53
|
|
4 0 1.5202 1.3649
|
|
5 0 1.3649 1.202
|
|
6 46.0685 1.5202 1.202
|
|
7 0 1.3649 0.965
|
|
8 5.4199 1.53 1.5202
|
|
9 0.7115 1.5202 1.101
|
|
10 4.6217 1.53 1.457
|
|
11 12.426 1.457 1.101
|
|
12 -6.4168 1.457 1.006
|
|
13 -1.8749 1.006 1.006
|
|
14 -3.471 1.452 1.01
|
|
15 12.1186 1.452 1.416
|
|
16 -0.5655 1.01 1.01
|
|
17 -4.3126 1.01 1.416
|
|
18 3.5446 1.452 1.53
|
|
19 15.2994 1.452 1.101
|
|
20 0.7115 1.101 1.5202
|
|
21 0 1.416 1.5202
|
|
22 0 1.202 1.3649
|
|
23 138.495 1.416 1.202
|
|
24 0 1.416 1.3649
|
|
25 4.6217 1.457 1.53
|
|
26 -9.5 0.97 0.97
|
|
|
|
BondAngle Coeffs
|
|
|
|
1 18.103 18.103 1.101 1.101
|
|
2 20.754 11.421 1.53 1.101
|
|
3 8.016 8.016 1.53 1.53
|
|
4 0 0 1.5202 1.3649
|
|
5 0 0 1.3649 1.202
|
|
6 34.9982 37.1298 1.5202 1.202
|
|
7 0 0 1.3649 0.965
|
|
8 18.1678 15.8758 1.53 1.5202
|
|
9 12.4632 9.1765 1.5202 1.101
|
|
10 6.0876 16.5702 1.53 1.457
|
|
11 42.4332 13.4582 1.457 1.101
|
|
12 31.8096 20.5799 1.457 1.006
|
|
13 28.0322 28.0322 1.006 1.006
|
|
14 11.8828 5.9339 1.452 1.01
|
|
15 3.7812 14.8633 1.452 1.416
|
|
16 19.8125 19.8125 1.01 1.01
|
|
17 10.8422 29.5743 1.01 1.416
|
|
18 4.6031 -5.479 1.452 1.53
|
|
19 34.8907 10.6917 1.452 1.101
|
|
20 9.1765 12.4632 1.101 1.5202
|
|
21 0 0 1.416 1.5202
|
|
22 0 0 1.202 1.3649
|
|
23 62.7124 52.4045 1.416 1.202
|
|
24 0 0 1.416 1.3649
|
|
25 16.5702 6.0876 1.457 1.53
|
|
26 22.35 22.35 0.97 0.97
|
|
|
|
Dihedral Coeffs # class2
|
|
|
|
1 -0.0228 0 0.028 0 -0.1863 0
|
|
2 -0.1432 0 0.0617 0 -0.1083 0
|
|
3 0.0972 0 0.0722 0 -0.2581 0
|
|
4 0 0 0.0316 0 -0.1681 0
|
|
5 0 0 0.0514 0 -0.143 0
|
|
6 0 0 0 0 0 0
|
|
7 -2.7332 0 2.9646 0 -0.0155 0
|
|
8 0 0 0 0 0 0
|
|
9 0 0 0 0 0 0
|
|
10 0.0442 0 0.0292 0 0.0562 0
|
|
11 -0.1804 0 0.0012 0 0.0371 0
|
|
12 -0.2428 0 0.4065 0 -0.3079 0
|
|
13 0.1764 0 0.1766 0 -0.5206 0
|
|
14 -1.1506 0 -0.6344 0 -0.1845 0
|
|
15 -0.5187 0 -0.4837 0 -0.1692 0
|
|
16 -0.0483 0 -0.0077 0 -0.0014 0
|
|
17 -0.0148 0 -0.0791 0 -0.0148 0
|
|
18 0.0143 0 -0.0132 0 0.0091 0
|
|
19 0.0219 0 -0.026 0 0.0714 0
|
|
20 -0.7532 0 2.7392 0 0.0907 0
|
|
21 0.8297 0 3.7234 0 -0.0495 0
|
|
22 0 0 0 0 0 0
|
|
23 0 0 0 0 0 0
|
|
24 -1.6938 0 2.7386 0 -0.336 0
|
|
25 0 0 0 0 0 0
|
|
26 0.0972 0 0.0722 0 -0.2581 0
|
|
27 -0.0228 0 0.028 0 -0.1863 0
|
|
28 0.1693 0 -0.009 0 -0.0687 0
|
|
29 0.1693 0 -0.009 0 -0.0687 0
|
|
30 0 0 0 0 0 0
|
|
31 -1.1506 0 -0.6344 0 -0.1845 0
|
|
32 -0.5187 0 -0.4837 0 -0.1692 0
|
|
33 0.1764 0 0.1766 0 -0.5206 0
|
|
|
|
AngleAngleTorsion Coeffs
|
|
|
|
1 -5.3624 108.53 110.77
|
|
2 -12.564 110.77 110.77
|
|
3 -0.3801 112.67 108.53
|
|
4 -16.164 112.67 110.77
|
|
5 -22.045 112.67 112.67
|
|
6 0 0 111.254
|
|
7 0 118.985 111.254
|
|
8 0 108.53 0
|
|
9 0 107.734 0
|
|
10 -8.019 108.53 123.145
|
|
11 -15.3496 107.734 123.145
|
|
12 -15.7572 111.91 110.77
|
|
13 -27.3953 112.67 111.91
|
|
14 -7.5499 111.91 110.954
|
|
15 -10.4258 110.62 110.954
|
|
16 -4.6337 113.868 114.302
|
|
17 -6.659 113.868 108.937
|
|
18 -7.4314 111.037 114.302
|
|
19 -8.1335 111.037 108.937
|
|
20 -6.5335 111.037 116.926
|
|
21 -15.5547 111.037 125.542
|
|
22 0 111.037 0
|
|
23 -1.3234 117.961 116.926
|
|
24 -7.3186 117.961 125.542
|
|
25 0 117.961 0
|
|
26 -1.0631 114.302 112.67
|
|
27 -12.7974 114.302 110.77
|
|
28 -5.4514 108.53 116.926
|
|
29 -12.2417 107.734 116.926
|
|
30 0 0 111.254
|
|
31 -7.5499 110.954 111.91
|
|
32 -10.4258 110.954 110.62
|
|
33 -27.3953 111.91 112.67
|
|
|
|
EndBondTorsion Coeffs
|
|
|
|
1 -0.0204 0.3628 -0.4426 -0.0097 -0.0315 -0.0755 1.5202 1.101
|
|
2 0.213 0.312 0.0777 0.213 0.312 0.0777 1.101 1.101
|
|
3 0.0062 -0.0002 0.0036 0.0055 0.006 -0.0009 1.53 1.5202
|
|
4 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.53 1.101
|
|
5 -0.0732 0 0 -0.0732 0 0 1.53 1.53
|
|
6 0 0 0 0 0 0 1.5202 0.965
|
|
7 0 0 0 0 0 0 1.202 0.965
|
|
8 0 0 0 0 0 0 1.53 1.3649
|
|
9 0 0 0 0 0 0 1.101 1.3649
|
|
10 0.2654 0.0503 0.1046 -0.281 0.0816 -0.1522 1.53 1.202
|
|
11 1.2143 0.2831 0.3916 -0.2298 0.0354 0.3853 1.101 1.202
|
|
12 0.1022 0.209 0.6433 0.196 0.7056 0.112 1.457 1.101
|
|
13 0.1032 0.5896 -0.4836 0.0579 -0.0043 -0.1906 1.53 1.457
|
|
14 -0.9466 0.9356 -0.5542 0.057 0.0625 0.4112 1.53 1.006
|
|
15 -1.1685 0.9266 -0.0993 0.085 0.3061 0.2104 1.101 1.006
|
|
16 -0.0992 -0.0727 -0.4139 0.132 0.0015 0.1324 1.01 1.53
|
|
17 -0.4894 0.1644 0.3105 -0.8983 0.2826 0.0881 1.01 1.101
|
|
18 -0.1245 -0.9369 0.7781 -0.2033 0.0035 0.056 1.416 1.53
|
|
19 0.2292 1.1732 -0.058 -0.3667 0.8197 0.1335 1.416 1.101
|
|
20 0.2299 -0.1141 -0.1424 0.0933 -0.4631 0.2883 1.452 1.5202
|
|
21 0.1598 0.7253 -0.1007 0.1226 -2.1326 0.5581 1.452 1.202
|
|
22 0 0 0 0 0 0 1.452 1.3649
|
|
23 0.6413 0.1676 0.144 -0.6979 0.5619 0.4212 1.01 1.5202
|
|
24 0.1214 0.1936 0.0816 -0.7604 -2.6431 1.2467 1.01 1.202
|
|
25 0 0 0 0 0 0 1.01 1.3649
|
|
26 -0.0797 -0.0406 0.0255 0.0742 0.0105 0.0518 1.452 1.53
|
|
27 0.3022 0.2513 0.4641 -0.0601 -0.3763 -0.1876 1.452 1.101
|
|
28 -0.2631 -0.0076 -0.1145 -0.2751 -0.3058 -0.1767 1.53 1.416
|
|
29 -0.0268 0.7836 0.0035 0.3552 -0.2685 0.5834 1.101 1.416
|
|
30 0 0 0 0 0 0 1.416 0.965
|
|
31 0.057 0.0625 0.4112 -0.9466 0.9356 -0.5542 1.006 1.53
|
|
32 0.085 0.3061 0.2104 -1.1685 0.9266 -0.0993 1.006 1.101
|
|
33 0.0579 -0.0043 -0.1906 0.1032 0.5896 -0.4836 1.457 1.53
|
|
|
|
MiddleBondTorsion Coeffs
|
|
|
|
1 -3.5039 1.2458 -0.761 1.53
|
|
2 -14.261 -0.5322 -0.4864 1.53
|
|
3 -1.5945 0.2267 -0.6911 1.53
|
|
4 -14.879 -3.6581 -0.3138 1.53
|
|
5 -17.787 -7.1877 0 1.53
|
|
6 0 0 0 1.3649
|
|
7 0 0 0 1.3649
|
|
8 0 0 0 1.5202
|
|
9 0 0 0 1.5202
|
|
10 0.3388 -0.1096 0.1219 1.5202
|
|
11 0.2359 0.9139 0.9594 1.5202
|
|
12 -10.4959 -0.7647 -0.0545 1.53
|
|
13 -15.4174 -7.3055 -1.0749 1.53
|
|
14 -2.2208 0.5479 -0.3527 1.457
|
|
15 -3.4611 1.6996 -0.6007 1.457
|
|
16 -3.5406 -3.3866 0.0352 1.452
|
|
17 -1.1752 2.8058 0.8083 1.452
|
|
18 -3.9501 -0.4002 -0.6798 1.452
|
|
19 -0.6899 -2.2646 1.1579 1.452
|
|
20 0 0 0 1.416
|
|
21 -8.8301 14.3079 -1.7716 1.416
|
|
22 0 0 0 1.416
|
|
23 0 0 0 1.416
|
|
24 -0.9084 6.1447 -0.4852 1.416
|
|
25 0 0 0 1.416
|
|
26 -4.2324 -3.3023 -1.3244 1.53
|
|
27 -4.1028 -0.5941 -0.047 1.53
|
|
28 0 0 0 1.5202
|
|
29 0 0 0 1.5202
|
|
30 0 0 0 1.3649
|
|
31 -2.2208 0.5479 -0.3527 1.457
|
|
32 -3.4611 1.6996 -0.6007 1.457
|
|
33 -15.4174 -7.3055 -1.0749 1.53
|
|
|
|
BondBond13 Coeffs
|
|
|
|
1 0 1.5202 1.101
|
|
2 0 1.101 1.101
|
|
3 0 1.53 1.5202
|
|
4 0 1.53 1.101
|
|
5 0 1.53 1.53
|
|
6 0 1.5202 0.965
|
|
7 0 1.202 0.965
|
|
8 0 1.53 1.3649
|
|
9 0 1.101 1.3649
|
|
10 0 1.53 1.202
|
|
11 0 1.101 1.202
|
|
12 0 1.457 1.101
|
|
13 0 1.53 1.457
|
|
14 0 1.53 1.006
|
|
15 0 1.101 1.006
|
|
16 0 1.01 1.53
|
|
17 0 1.01 1.101
|
|
18 0 1.416 1.53
|
|
19 0 1.416 1.101
|
|
20 0 1.452 1.5202
|
|
21 0 1.452 1.202
|
|
22 0 1.452 1.3649
|
|
23 0 1.01 1.5202
|
|
24 0 1.01 1.202
|
|
25 0 1.01 1.3649
|
|
26 0 1.452 1.53
|
|
27 0 1.452 1.101
|
|
28 0 1.53 1.416
|
|
29 0 1.101 1.416
|
|
30 0 1.416 0.965
|
|
31 0 1.006 1.53
|
|
32 0 1.006 1.101
|
|
33 0 1.457 1.53
|
|
|
|
AngleTorsion Coeffs
|
|
|
|
1 -0.7466 -0.9448 -0.6321 0.0162 1.4211 -1.4092 108.53 110.77
|
|
2 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.77 110.77
|
|
3 -0.2607 0.3203 -0.2283 0.0515 -0.0674 -0.0474 112.67 108.53
|
|
4 -0.2454 0 -0.1136 0.3113 0.4516 -0.1988 112.67 110.77
|
|
5 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.67 112.67
|
|
6 0 0 0 0 0 0 0 111.254
|
|
7 0 0 0 0 0 0 118.985 111.254
|
|
8 0 0 0 0 0 0 108.53 0
|
|
9 0 0 0 0 0 0 107.734 0
|
|
10 0.0885 -1.3703 -0.5452 0.675 0.5965 0.6725 108.53 123.145
|
|
11 9.1299 -0.4847 0.3582 -1.4946 0.7308 -0.2083 107.734 123.145
|
|
12 -1.1075 0.282 0.8318 0.5111 1.6328 -1.0155 111.91 110.77
|
|
13 -1.9225 -1.345 0.221 2.0125 0.944 -2.7612 112.67 111.91
|
|
14 -3.343 4.4558 -0.0346 0.2873 -0.8072 -0.096 111.91 110.954
|
|
15 -3.9582 2.0063 0.3213 -0.4294 -0.4442 -0.6141 110.62 110.954
|
|
16 -0.5807 0.2041 -0.1384 -2.8967 2.7084 -0.0375 113.868 114.302
|
|
17 -0.3868 0.2041 0.0445 -3.7022 1.3876 0.2393 113.868 108.937
|
|
18 -1.523 1.1296 0.7167 -0.7555 0.0564 1.2177 111.037 114.302
|
|
19 0.0372 -0.3418 -0.0775 -1.5157 2.0781 0.5364 111.037 108.937
|
|
20 5.916 1.7856 0.4052 4.2133 2.9302 3.2903 111.037 116.926
|
|
21 7.4427 2.1505 -0.2206 4.4466 4.0317 1.7129 111.037 125.542
|
|
22 0 0 0 0 0 0 111.037 0
|
|
23 1.9306 0.2105 0.0557 -2.2134 1.2909 0.9726 117.961 116.926
|
|
24 2.3848 0.703 0.1399 -2.6238 0.3606 0.5474 117.961 125.542
|
|
25 0 0 0 0 0 0 117.961 0
|
|
26 0.2039 0.1602 -0.7946 -0.5501 -1.6982 0.2485 114.302 112.67
|
|
27 -1.982 0.2325 -0.3928 -1.2469 1.6933 -1.2081 114.302 110.77
|
|
28 2.1802 -0.0335 -1.3816 2.1221 0.5032 -0.0767 108.53 116.926
|
|
29 7.095 0.0075 0.691 2.0013 0.5068 0.8406 107.734 116.926
|
|
30 0 0 0 0 0 0 0 111.254
|
|
31 0.2873 -0.8072 -0.096 -3.343 4.4558 -0.0346 110.954 111.91
|
|
32 -0.4294 -0.4442 -0.6141 -3.9582 2.0063 0.3213 110.954 110.62
|
|
33 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 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 0 0 0 116.926 123.145 125.542
|
|
|
|
Atoms # full
|
|
|
|
1 1 c2 -0.37128 12.288168 0.738732 4.37428
|
|
2 1 c_1 0.77363 13.959928 -0.883144 5.090597
|
|
3 1 o -0.68333 14.411288 -1.994419 5.68216
|
|
4 1 hc 0.20049 12.881083 0.872503 3.506176
|
|
5 1 hc 0.19609 11.232775 0.801641 3.998777
|
|
6 1 ho 0.48328 13.704366 -2.470396 6.130105
|
|
7 1 c2 -0.46692 12.489752 -0.793693 4.710639
|
|
8 1 c2 -0.38182 12.455071 1.866388 5.38587
|
|
9 1 c2 -0.47583 11.248961 1.901849 6.347664
|
|
10 1 c_1 0.78608 10.005971 2.46671 5.77284
|
|
11 1 o_1 -0.56991 14.79536 -0.034436 4.807367
|
|
12 1 o_1 -0.58244 9.115239 1.654547 5.617002
|
|
13 1 o -0.68598 9.745096 3.807654 5.573585
|
|
14 1 hc 0.20664 12.248215 -1.371492 3.808598
|
|
15 1 hc 0.21572 11.715755 -1.036825 5.500449
|
|
16 1 hc 0.18182 12.559724 2.807687 4.858452
|
|
17 1 hc 0.21541 13.299968 1.61657 6.123781
|
|
18 1 hc 0.20587 11.650505 2.330454 7.28241
|
|
19 1 hc 0.22795 10.88842 0.913219 6.637162
|
|
20 1 ho 0.48600 10.550073 4.294209 5.758192
|
|
21 2 c2 -0.38667 5.851425 1.929552 6.038335
|
|
22 2 c2 -0.17544 6.741509 3.160751 6.233074
|
|
23 2 na -0.79903 7.957761 3.12178 5.252257
|
|
24 2 na -0.79111 2.599653 -2.25894 5.985863
|
|
25 2 c2 -0.17576 3.834337 -1.907078 5.441528
|
|
26 2 c2 -0.38091 4.810793 -1.083699 6.310184
|
|
27 2 hc 0.19062 6.505912 1.182799 5.449104
|
|
28 2 hc 0.18951 5.156429 2.256468 5.348423
|
|
29 2 hc 0.17321 7.232782 3.178785 7.181911
|
|
30 2 hc 0.16772 6.251671 4.103621 6.222913
|
|
31 2 hn 0.33245 8.249909 4.070668 4.881297
|
|
32 2 hn 0.34480 7.813025 2.623184 4.400744
|
|
33 2 hn 0.33793 2.626695 -2.857547 6.817247
|
|
34 2 hn 0.33306 1.955281 -2.684319 5.32846
|
|
35 2 hc 0.17708 3.637708 -1.322842 4.469265
|
|
36 2 hc 0.15806 4.41557 -2.739689 4.997336
|
|
37 2 hc 0.18117 5.710714 -1.010014 5.642798
|
|
38 2 hc 0.18224 5.103831 -1.696423 7.160345
|
|
39 2 c2 -0.38394 5.270763 1.286629 7.308822
|
|
40 2 hc 0.17720 4.834381 2.168531 7.931687
|
|
41 2 hc 0.18425 6.118354 0.786724 7.794709
|
|
42 2 c2 -0.37058 4.273849 0.167695 6.957862
|
|
43 2 hc 0.18777 3.792544 -0.081782 7.904418
|
|
44 2 hc 0.18490 3.527495 0.674238 6.348869
|
|
|
|
Velocities
|
|
|
|
1 -0.002462698962621882 -0.0015920230003311222 -0.003062192778611524
|
|
2 0.009508241670438584 -0.006990316616750725 0.013702671335945608
|
|
3 0.0023431518493187576 -0.0029261683108242173 0.0014269399726982105
|
|
4 -0.018184451408256214 0.03110380369168796 -0.013358827768357973
|
|
5 0.026084132471017967 -0.010819576493517332 0.03040338445479488
|
|
6 -0.004731211595821874 -0.01911146239947834 -0.03679335415649756
|
|
7 -0.007506879759594987 0.006566142205596249 0.0013226575122695422
|
|
8 0.003380788138016128 0.003045873266355709 0.0022368826795446284
|
|
9 -0.0031113905793879316 0.008290886772075477 -0.001756123803949653
|
|
10 0.0024685206571693056 0.001319477620984103 -0.002804187703280044
|
|
11 -0.0034945605770565296 0.0032323777135621814 0.0016223017668450866
|
|
12 -0.006115348361284778 -0.0051534857074262185 0.0017735747357354274
|
|
13 0.0002138429678185901 -0.004539890294272967 0.006164976989441376
|
|
14 0.00250046198643734 -0.0015709184283264888 0.020837548254667757
|
|
15 0.006054793920564353 -0.012650704436910937 -0.005443075326696219
|
|
16 -0.010374605775698001 0.009140865846388924 -0.011306875858287088
|
|
17 -0.01273649912898741 -0.00917268118525065 0.005113650268546125
|
|
18 0.007674177860704811 0.01862985663545928 -0.011300096447670932
|
|
19 -0.01861613877528112 0.0010848388547730185 -0.005711843368779858
|
|
20 0.005413757224147906 -0.014564578166395727 -0.01261842044190954
|
|
21 0.005847352145231226 -0.004059528600033209 -0.0062517801580146415
|
|
22 0.0036402033824753104 -0.0014629540504663154 -0.004003071231889805
|
|
23 0.009026630501910769 -0.0027511425384659687 0.004557640256543714
|
|
24 -0.013102302415548614 -0.004728670396530579 -0.0018966887841189517
|
|
25 0.007862168262110317 -0.004204631354094957 0.000968879573747513
|
|
26 -0.004738017643833797 0.009609044194077583 -0.008759243138703934
|
|
27 0.005431165881163252 0.02003222466349599 -0.00949520764898085
|
|
28 -0.0029056381493904374 0.0033317109723156875 0.016650350064426677
|
|
29 -0.006456994403348912 0.002842398354195954 -0.026066912906505167
|
|
30 -0.022173867823429387 0.014628839880961319 -0.02333083396140238
|
|
31 0.009192571338198311 -0.0025697556639281928 -0.012822203161488303
|
|
32 -0.00832069750519279 -0.0022538429924858707 0.007762024411858031
|
|
33 0.019920685674825727 0.00503177648484941 -0.021106672824976403
|
|
34 0.014118463330250982 0.017455545466840316 -0.012482101375598437
|
|
35 -0.006111650564043797 0.013353021777303568 -0.025492434283827668
|
|
36 0.009100152156585965 0.00557377745052224 0.014573768978939985
|
|
37 0.0016523593470528035 -0.022107518020000917 0.020311423445130115
|
|
38 -0.01034627539347186 0.01605585658635179 0.005548912701926242
|
|
39 -0.0032054811383248638 0.0016779208962376315 0.002939050953753566
|
|
40 0.019649219364916443 0.004081577652322286 -0.009842244116604127
|
|
41 0.0005696169758816036 0.0007136113223474148 0.004633576422025626
|
|
42 0.0022221300208006252 0.0036217319632558197 -0.006329939850345515
|
|
43 0.002571017273484117 0.008002917981448292 0.01999298692846819
|
|
44 -0.006082758182267466 -0.011834273655641976 0.020526923045885208
|
|
|
|
Bonds
|
|
|
|
1 c2-hc 1 5
|
|
2 c2-hc 1 4
|
|
3 c2-c2 1 7
|
|
4 c2-c2 1 8
|
|
5 c_1-o 2 3
|
|
6 c_1-o_1 2 11
|
|
7 o-ho 3 6
|
|
8 c2-c_1 7 2
|
|
9 c2-hc 7 14
|
|
10 c2-hc 7 15
|
|
11 c2-c2 8 9
|
|
12 c2-hc 8 16
|
|
13 c2-hc 8 17
|
|
14 c2-c_1 9 10
|
|
15 c2-hc 9 18
|
|
16 c2-hc 9 19
|
|
17 c_1-o_1 10 12
|
|
18 c_1-o 10 13
|
|
19 o-ho 13 20
|
|
20 c2-c2 21 22
|
|
21 c2-hc 21 27
|
|
22 c2-hc 21 28
|
|
23 c2-c2 21 39
|
|
24 na-c2 22 23
|
|
25 c2-hc 22 29
|
|
26 c2-hc 22 30
|
|
27 na-hn 23 31
|
|
28 na-hn 23 32
|
|
29 na-hn 24 33
|
|
30 na-hn 24 34
|
|
31 na-c2 25 24
|
|
32 c2-c2 25 26
|
|
33 c2-hc 25 35
|
|
34 c2-hc 25 36
|
|
35 c2-hc 26 37
|
|
36 c2-hc 26 38
|
|
37 c2-c2 26 42
|
|
38 c2-hc 39 40
|
|
39 c2-hc 39 41
|
|
40 c2-c2 39 42
|
|
41 c2-hc 42 43
|
|
42 c2-hc 42 44
|
|
|
|
Angles
|
|
|
|
1 hc-c2-hc 5 1 4
|
|
2 c2-c2-hc 7 1 5
|
|
3 c2-c2-hc 8 1 5
|
|
4 c2-c2-hc 7 1 4
|
|
5 c2-c2-hc 8 1 4
|
|
6 c2-c2-c2 7 1 8
|
|
7 c2-c_1-o_1 7 2 3
|
|
8 o-c_1-o_1 3 2 11
|
|
9 c2-c_1-o 7 2 11
|
|
10 c_1-o-ho 2 3 6
|
|
11 c2-c2-c_1 1 7 2
|
|
12 c2-c2-hc 1 7 14
|
|
13 c2-c2-hc 1 7 15
|
|
14 c_1-c2-hc 2 7 14
|
|
15 c_1-c2-hc 2 7 15
|
|
16 hc-c2-hc 14 7 15
|
|
17 c2-c2-c2 1 8 9
|
|
18 c2-c2-hc 1 8 16
|
|
19 c2-c2-hc 1 8 17
|
|
20 c2-c2-hc 9 8 16
|
|
21 c2-c2-hc 9 8 17
|
|
22 hc-c2-hc 16 8 17
|
|
23 c2-c2-c_1 8 9 10
|
|
24 c2-c2-hc 8 9 18
|
|
25 c2-c2-hc 8 9 19
|
|
26 c_1-c2-hc 10 9 18
|
|
27 c_1-c2-hc 10 9 19
|
|
28 hc-c2-hc 18 9 19
|
|
29 c2-c_1-o 9 10 12
|
|
30 c2-c_1-o_1 9 10 13
|
|
31 o-c_1-o_1 13 10 12
|
|
32 c_1-o-ho 10 13 20
|
|
33 c2-c2-hc 22 21 27
|
|
34 c2-c2-hc 22 21 28
|
|
35 c2-c2-c2 22 21 39
|
|
36 hc-c2-hc 27 21 28
|
|
37 c2-c2-hc 39 21 27
|
|
38 c2-c2-hc 39 21 28
|
|
39 c2-c2-na 21 22 23
|
|
40 c2-c2-hc 21 22 29
|
|
41 c2-c2-hc 21 22 30
|
|
42 na-c2-hc 23 22 29
|
|
43 na-c2-hc 23 22 30
|
|
44 hc-c2-hc 29 22 30
|
|
45 c2-na-hn 22 23 31
|
|
46 c2-na-hn 22 23 32
|
|
47 hn-na-hn 31 23 32
|
|
48 c2-na-hn 25 24 33
|
|
49 c2-na-hn 25 24 34
|
|
50 hn-na-hn 33 24 34
|
|
51 c2-c2-na 26 25 24
|
|
52 na-c2-hc 24 25 35
|
|
53 na-c2-hc 24 25 36
|
|
54 c2-c2-hc 26 25 35
|
|
55 c2-c2-hc 26 25 36
|
|
56 hc-c2-hc 35 25 36
|
|
57 c2-c2-hc 25 26 37
|
|
58 c2-c2-hc 25 26 38
|
|
59 c2-c2-c2 25 26 42
|
|
60 hc-c2-hc 37 26 38
|
|
61 c2-c2-hc 42 26 37
|
|
62 c2-c2-hc 42 26 38
|
|
63 c2-c2-hc 21 39 40
|
|
64 c2-c2-hc 21 39 41
|
|
65 c2-c2-c2 21 39 42
|
|
66 hc-c2-hc 40 39 41
|
|
67 c2-c2-hc 42 39 40
|
|
68 c2-c2-hc 42 39 41
|
|
69 c2-c2-c2 26 42 39
|
|
70 c2-c2-hc 26 42 43
|
|
71 c2-c2-hc 26 42 44
|
|
72 c2-c2-hc 39 42 43
|
|
73 c2-c2-hc 39 42 44
|
|
74 hc-c2-hc 43 42 44
|
|
|
|
Dihedrals
|
|
|
|
1 hc-c2-c2-hc 5 1 7 14
|
|
2 hc-c2-c2-hc 5 1 7 15
|
|
3 hc-c2-c2-hc 4 1 7 14
|
|
4 hc-c2-c2-hc 4 1 7 15
|
|
5 c2-c2-c2-c_1 8 1 7 2
|
|
6 c2-c2-c2-hc 8 1 7 14
|
|
7 c2-c2-c2-hc 8 1 7 15
|
|
8 hc-c2-c2-hc 5 1 8 16
|
|
9 hc-c2-c2-hc 5 1 8 17
|
|
10 hc-c2-c2-hc 4 1 8 16
|
|
11 hc-c2-c2-hc 4 1 8 17
|
|
12 c2-c2-c2-c2 7 1 8 9
|
|
13 c2-c2-c2-hc 7 1 8 16
|
|
14 c2-c2-c2-hc 7 1 8 17
|
|
15 c2-c_1-o-ho 7 2 3 6
|
|
16 o_1-c_1-o-ho 11 2 3 6
|
|
17 c_1-c2-c2-hc 2 7 1 5
|
|
18 c_1-c2-c2-hc 2 7 1 4
|
|
19 c2-c2-c_1-o 1 7 2 3
|
|
20 hc-c2-c_1-o 14 7 2 3
|
|
21 hc-c2-c_1-o 15 7 2 3
|
|
22 c2-c2-c_1-o_1 1 7 2 11
|
|
23 hc-c2-c_1-o_1 14 7 2 11
|
|
24 hc-c2-c_1-o_1 15 7 2 11
|
|
25 c2-c2-c2-hc 9 8 1 5
|
|
26 c2-c2-c2-hc 9 8 1 4
|
|
27 c2-c2-c2-c_1 1 8 9 10
|
|
28 c2-c2-c2-hc 1 8 9 18
|
|
29 c2-c2-c2-hc 1 8 9 19
|
|
30 hc-c2-c2-hc 16 8 9 18
|
|
31 hc-c2-c2-hc 16 8 9 19
|
|
32 hc-c2-c2-hc 17 8 9 18
|
|
33 hc-c2-c2-hc 17 8 9 19
|
|
34 c_1-c2-c2-hc 10 9 8 16
|
|
35 c_1-c2-c2-hc 10 9 8 17
|
|
36 c2-c2-c_1-o_1 8 9 10 12
|
|
37 c2-c2-c_1-o 8 9 10 13
|
|
38 hc-c2-c_1-o_1 18 9 10 12
|
|
39 hc-c2-c_1-o 18 9 10 13
|
|
40 hc-c2-c_1-o_1 19 9 10 12
|
|
41 hc-c2-c_1-o 19 9 10 13
|
|
42 c2-c_1-o-ho 9 10 13 20
|
|
43 o_1-c_1-o-ho 12 10 13 20
|
|
44 hc-c2-c2-hc 27 21 22 29
|
|
45 hc-c2-c2-hc 27 21 22 30
|
|
46 hc-c2-c2-hc 28 21 22 29
|
|
47 hc-c2-c2-hc 28 21 22 30
|
|
48 c2-c2-c2-na 39 21 22 23
|
|
49 c2-c2-c2-hc 39 21 22 29
|
|
50 c2-c2-c2-hc 39 21 22 30
|
|
51 c2-c2-c2-hc 22 21 39 40
|
|
52 c2-c2-c2-hc 22 21 39 41
|
|
53 c2-c2-c2-c2 22 21 39 42
|
|
54 hc-c2-c2-hc 27 21 39 40
|
|
55 hc-c2-c2-hc 27 21 39 41
|
|
56 hc-c2-c2-hc 28 21 39 40
|
|
57 hc-c2-c2-hc 28 21 39 41
|
|
58 na-c2-c2-hc 23 22 21 27
|
|
59 na-c2-c2-hc 23 22 21 28
|
|
60 c2-c2-na-hn 21 22 23 31
|
|
61 c2-c2-na-hn 21 22 23 32
|
|
62 hn-na-c2-hc 29 22 23 31
|
|
63 hn-na-c2-hc 29 22 23 32
|
|
64 hn-na-c2-hc 30 22 23 31
|
|
65 hn-na-c2-hc 30 22 23 32
|
|
66 c2-c2-na-hn 26 25 24 33
|
|
67 hn-na-c2-hc 35 25 24 33
|
|
68 hn-na-c2-hc 36 25 24 33
|
|
69 c2-c2-na-hn 26 25 24 34
|
|
70 hn-na-c2-hc 35 25 24 34
|
|
71 hn-na-c2-hc 36 25 24 34
|
|
72 na-c2-c2-hc 24 25 26 37
|
|
73 na-c2-c2-hc 24 25 26 38
|
|
74 hc-c2-c2-hc 35 25 26 37
|
|
75 hc-c2-c2-hc 35 25 26 38
|
|
76 hc-c2-c2-hc 36 25 26 37
|
|
77 hc-c2-c2-hc 36 25 26 38
|
|
78 c2-c2-c2-na 42 26 25 24
|
|
79 c2-c2-c2-hc 42 26 25 35
|
|
80 c2-c2-c2-hc 42 26 25 36
|
|
81 c2-c2-c2-c2 25 26 42 39
|
|
82 c2-c2-c2-hc 25 26 42 43
|
|
83 c2-c2-c2-hc 25 26 42 44
|
|
84 hc-c2-c2-hc 37 26 42 43
|
|
85 hc-c2-c2-hc 37 26 42 44
|
|
86 hc-c2-c2-hc 38 26 42 43
|
|
87 hc-c2-c2-hc 38 26 42 44
|
|
88 c2-c2-c2-hc 42 39 21 27
|
|
89 c2-c2-c2-hc 42 39 21 28
|
|
90 c2-c2-c2-c2 21 39 42 26
|
|
91 c2-c2-c2-hc 21 39 42 43
|
|
92 c2-c2-c2-hc 21 39 42 44
|
|
93 hc-c2-c2-hc 40 39 42 43
|
|
94 hc-c2-c2-hc 40 39 42 44
|
|
95 hc-c2-c2-hc 41 39 42 43
|
|
96 hc-c2-c2-hc 41 39 42 44
|
|
97 c2-c2-c2-hc 39 42 26 37
|
|
98 c2-c2-c2-hc 39 42 26 38
|
|
99 c2-c2-c2-hc 26 42 39 40
|
|
100 c2-c2-c2-hc 26 42 39 41
|
|
|
|
Impropers
|
|
|
|
1 c2-na-hn-hn 7 1 4 5
|
|
2 c2-na-hn-hn 8 1 4 5
|
|
3 c2-c_1-o_1-o 7 1 8 5
|
|
4 c2-c_1-o_1-o 7 1 8 4
|
|
5 c2-c_1-o-o_1 7 2 3 11
|
|
6 c2-n-hn-c_1 1 7 2 14
|
|
7 c2-n-hn-c_1 1 7 2 15
|
|
8 c2-na-hn-hn 1 7 14 15
|
|
9 c2-c_1-o_1-o 1 8 9 16
|
|
10 c2-c_1-o_1-o 1 8 9 17
|
|
11 c2-na-hn-hn 1 8 16 17
|
|
12 c2-na-hn-hn 9 8 16 17
|
|
13 c2-n-hn-c_1 8 9 10 18
|
|
14 c2-n-hn-c_1 8 9 10 19
|
|
15 c2-na-hn-hn 8 9 18 19
|
|
16 c2-c_1-o-o_1 9 10 13 12
|