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lammps/tools/msi2lmp/test/reference/pmma-poly-class2c.data
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LAMMPS data file. msi2lmp v3.9.7 / 24 Oct 2015 / CGCMM for pmma-poly-class2c
152 atoms
151 bonds
280 angles
371 dihedrals
170 impropers
8 atom types
12 bond types
26 angle types
35 dihedral types
19 improper types
-3.031181000 16.410415000 xlo xhi
-14.383047000 6.110202000 ylo yhi
-11.174386000 3.653585000 zlo zhi
Masses
1 12.011150 # c
2 12.011150 # c3
3 12.011150 # c_1
4 15.999400 # o_2
5 1.007970 # hc
6 15.999400 # o_1
7 12.011150 # c2
8 12.011150 # c1
Pair Coeffs # lj/class2/coul/long
1 0.0540000000 4.0100000000 # c
2 0.0540000000 4.0100000000 # c3
3 0.1200000000 3.8100000000 # c_1
4 0.2400000000 3.4200000000 # o_2
5 0.0200000000 2.9950000000 # hc
6 0.2670000000 3.3000000000 # o_1
7 0.0540000000 4.0100000000 # c2
8 0.0540000000 4.0100000000 # c1
Bond Coeffs # class2
1 1.5202 253.7067 -423.0370 396.9000 # c-c_1
2 1.5300 299.6700 -501.7700 679.8100 # c-c3
3 1.5300 299.6700 -501.7700 679.8100 # c-c2
4 1.1010 345.0000 -691.8900 844.6000 # c3-hc
5 1.3683 367.1481 -794.7908 1055.2319 # c_1-o_2
6 1.2020 851.1403 -1918.4882 2160.7659 # c_1-o_1
7 1.4300 326.7273 -608.5306 689.0333 # c3-o_2
8 1.1010 345.0000 -691.8900 844.6000 # hc-c2
9 1.1010 345.0000 -691.8900 844.6000 # hc-c1
10 1.5202 253.7067 -423.0370 396.9000 # c_1-c1
11 1.5300 299.6700 -501.7700 679.8100 # c2-c1
12 1.5300 299.6700 -501.7700 679.8100 # c3-c1
Angle Coeffs # class2
1 108.5295 51.9747 -9.4851 -10.9985 # c3-c-c_1
2 108.5295 51.9747 -9.4851 -10.9985 # c_1-c-c2
3 112.6700 39.5160 -7.4430 -9.5583 # c3-c-c3
4 112.6700 39.5160 -7.4430 -9.5583 # c3-c-c2
5 107.6600 39.6410 -12.9210 -2.4318 # hc-c3-hc
6 110.7700 41.4530 -10.6040 5.1290 # c-c3-hc
7 100.3182 38.8631 -3.8323 -7.9802 # c-c_1-o_2
8 123.1451 55.5431 -17.2123 0.1348 # c-c_1-o_1
9 120.7970 95.3446 -32.2869 6.3778 # o_2-c_1-o_1
10 113.2880 61.2868 -28.9786 7.9929 # c3-o_2-c_1
11 107.6880 65.4801 -10.3498 5.8866 # o_2-c3-hc
12 112.6700 39.5160 -7.4430 -9.5583 # c2-c-c2
13 107.6600 39.6410 -12.9210 -2.4318 # hc-c2-hc
14 110.7700 41.4530 -10.6040 5.1290 # c-c2-hc
15 112.6700 39.5160 -7.4430 -9.5583 # c-c2-c
16 107.7336 40.6099 -28.8121 0.0000 # c_1-c1-hc
17 110.7700 41.4530 -10.6040 5.1290 # hc-c1-c2
18 110.7700 41.4530 -10.6040 5.1290 # c3-c1-hc
19 108.5295 51.9747 -9.4851 -10.9985 # c_1-c1-c2
20 108.5295 51.9747 -9.4851 -10.9985 # c3-c1-c_1
21 112.6700 39.5160 -7.4430 -9.5583 # c3-c1-c2
22 110.7700 41.4530 -10.6040 5.1290 # hc-c2-c1
23 112.6700 39.5160 -7.4430 -9.5583 # c-c2-c1
24 100.3182 38.8631 -3.8323 -7.9802 # o_2-c_1-c1
25 123.1451 55.5431 -17.2123 0.1348 # o_1-c_1-c1
26 110.7700 41.4530 -10.6040 5.1290 # hc-c3-c1
Dihedral Coeffs # class2
1 1.8341 0.0000 2.0603 0.0000 -0.0195 0.0000# c3-c-c_1-o_2
2 0.0442 0.0000 0.0292 0.0000 0.0562 0.0000# c3-c-c_1-o_1
3 1.8341 0.0000 2.0603 0.0000 -0.0195 0.0000# c2-c-c_1-o_2
4 0.0442 0.0000 0.0292 0.0000 0.0562 0.0000# c2-c-c_1-o_1
5 -0.0228 0.0000 0.0280 0.0000 -0.1863 0.0000# c_1-c-c3-hc
6 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000# c3-c-c3-hc
7 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000# c2-c-c3-hc
8 -0.0228 0.0000 0.0280 0.0000 -0.1863 0.0000# c_1-c-c2-hc
9 0.0972 0.0000 0.0722 0.0000 -0.2581 0.0000# c_1-c-c2-c
10 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000# c3-c-c2-hc
11 0.0000 0.0000 0.0514 0.0000 -0.1430 0.0000# c3-c-c2-c
12 -2.5594 0.0000 2.2013 0.0000 0.0325 0.0000# c-c_1-o_2-c3
13 -2.5594 0.0000 2.2013 0.0000 0.0325 0.0000# o_1-c_1-o_2-c3
14 0.0000 0.0000 0.0000 0.0000 -0.1932 0.0000# hc-c3-o_2-c_1
15 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000# c2-c-c2-hc
16 0.0000 0.0000 0.0514 0.0000 -0.1430 0.0000# c2-c-c2-c
17 0.0972 0.0000 0.0722 0.0000 -0.2581 0.0000# c_1-c-c2-c1
18 0.0000 0.0000 0.0514 0.0000 -0.1430 0.0000# c2-c-c2-c1
19 0.0000 0.0000 0.0514 0.0000 -0.1430 0.0000# c3-c-c2-c1
20 -0.6359 0.0000 1.4807 0.0000 -0.0438 0.0000# o_2-c_1-c1-hc
21 -0.1804 0.0000 0.0012 0.0000 0.0371 0.0000# o_1-c_1-c1-hc
22 1.8341 0.0000 2.0603 0.0000 -0.0195 0.0000# o_2-c_1-c1-c2
23 0.0442 0.0000 0.0292 0.0000 0.0562 0.0000# o_1-c_1-c1-c2
24 1.8341 0.0000 2.0603 0.0000 -0.0195 0.0000# o_2-c_1-c1-c3
25 0.0442 0.0000 0.0292 0.0000 0.0562 0.0000# o_1-c_1-c1-c3
26 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000# hc-c2-c1-hc
27 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000# c-c2-c1-hc
28 -0.0228 0.0000 0.0280 0.0000 -0.1863 0.0000# hc-c2-c1-c_1
29 0.0972 0.0000 0.0722 0.0000 -0.2581 0.0000# c-c2-c1-c_1
30 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000# hc-c2-c1-c3
31 0.0000 0.0000 0.0514 0.0000 -0.1430 0.0000# c-c2-c1-c3
32 -0.1432 0.0000 0.0617 0.0000 -0.1083 0.0000# hc-c3-c1-hc
33 -0.0228 0.0000 0.0280 0.0000 -0.1863 0.0000# hc-c3-c1-c_1
34 0.0000 0.0000 0.0316 0.0000 -0.1681 0.0000# hc-c3-c1-c2
35 -2.5594 0.0000 2.2013 0.0000 0.0325 0.0000# c1-c_1-o_2-c3
Improper Coeffs # class2
1 46.9264 0.0000 # c-c_1-o_2-o_1
2 46.9264 0.0000 # o_2-c_1-o_1-c1
3 0.0000 0.0000
4 0.0000 0.0000
5 0.0000 0.0000
6 0.0000 0.0000
7 0.0000 0.0000
8 0.0000 0.0000
9 0.0000 0.0000
10 0.0000 0.0000
11 0.0000 0.0000
12 0.0000 0.0000
13 0.0000 0.0000
14 0.0000 0.0000
15 0.0000 0.0000
16 0.0000 0.0000
17 0.0000 0.0000
18 0.0000 0.0000
19 0.0000 0.0000
BondBond Coeffs
1 5.4199 1.5300 1.5202
2 5.4199 1.5202 1.5300
3 0.0000 1.5300 1.5300
4 0.0000 1.5300 1.5300
5 5.3316 1.1010 1.1010
6 3.3872 1.5300 1.1010
7 19.1069 1.5202 1.3683
8 46.0685 1.5202 1.2020
9 121.4880 1.3683 1.2020
10 45.4503 1.4300 1.3683
11 5.6454 1.4300 1.1010
12 0.0000 1.5300 1.5300
13 5.3316 1.1010 1.1010
14 3.3872 1.5300 1.1010
15 0.0000 1.5300 1.5300
16 0.7115 1.5202 1.1010
17 3.3872 1.1010 1.5300
18 3.3872 1.5300 1.1010
19 5.4199 1.5202 1.5300
20 5.4199 1.5300 1.5202
21 0.0000 1.5300 1.5300
22 3.3872 1.1010 1.5300
23 0.0000 1.5300 1.5300
24 19.1069 1.3683 1.5202
25 46.0685 1.2020 1.5202
26 3.3872 1.1010 1.5300
BondAngle Coeffs
1 18.1678 15.8758 1.5300 1.5202
2 15.8758 18.1678 1.5202 1.5300
3 8.0160 8.0160 1.5300 1.5300
4 8.0160 8.0160 1.5300 1.5300
5 18.1030 18.1030 1.1010 1.1010
6 20.7540 11.4210 1.5300 1.1010
7 1.3435 4.6978 1.5202 1.3683
8 34.9982 37.1298 1.5202 1.2020
9 71.8761 76.2614 1.3683 1.2020
10 41.9116 46.4608 1.4300 1.3683
11 57.4975 8.6864 1.4300 1.1010
12 8.0160 8.0160 1.5300 1.5300
13 18.1030 18.1030 1.1010 1.1010
14 20.7540 11.4210 1.5300 1.1010
15 8.0160 8.0160 1.5300 1.5300
16 12.4632 9.1765 1.5202 1.1010
17 11.4210 20.7540 1.1010 1.5300
18 20.7540 11.4210 1.5300 1.1010
19 15.8758 18.1678 1.5202 1.5300
20 18.1678 15.8758 1.5300 1.5202
21 8.0160 8.0160 1.5300 1.5300
22 11.4210 20.7540 1.1010 1.5300
23 8.0160 8.0160 1.5300 1.5300
24 4.6978 1.3435 1.3683 1.5202
25 37.1298 34.9982 1.2020 1.5202
26 11.4210 20.7540 1.1010 1.5300
AngleAngle Coeffs
1 0.0000 0.0000 0.0000 100.3182 120.7970 123.1451
2 0.0000 0.0000 0.0000 120.7970 123.1451 100.3182
3 0.0000 0.0000 0.0000 112.6700 108.5295 108.5295
4 0.0000 0.0000 0.0000 108.5295 108.5295 112.6700
5 -0.1729 -0.1729 -0.1729 112.6700 112.6700 112.6700
6 -0.3157 -0.3157 -0.3157 107.6600 107.6600 107.6600
7 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700
8 0.0000 0.0000 0.0000 107.6880 107.6600 107.6880
9 0.0000 0.0000 0.0000 108.5295 112.6700 108.5295
10 -0.1729 -0.1729 -0.1729 112.6700 112.6700 112.6700
11 0.2738 -0.4825 0.2738 110.7700 107.6600 110.7700
12 -1.3199 -1.3199 0.1184 112.6700 110.7700 110.7700
13 1.0827 2.0403 -1.8202 107.7336 110.7700 108.5295
14 2.0403 -1.8202 1.0827 108.5295 107.7336 110.7700
15 0.1184 -1.3199 -1.3199 110.7700 110.7700 112.6700
16 0.0000 0.0000 0.0000 108.5295 108.5295 112.6700
17 0.2738 0.2738 -0.4825 107.6600 110.7700 110.7700
18 0.1184 -1.3199 -1.3199 110.7700 110.7700 112.6700
19 0.2738 0.2738 -0.4825 107.6600 110.7700 110.7700
AngleAngleTorsion Coeffs
1 0.0000 108.5295 100.3182
2 -8.0190 108.5295 123.1451
3 0.0000 108.5295 100.3182
4 -8.0190 108.5295 123.1451
5 -5.3624 108.5295 110.7700
6 -16.1640 112.6700 110.7700
7 -16.1640 112.6700 110.7700
8 -5.3624 108.5295 110.7700
9 -0.3801 108.5295 112.6700
10 -16.1640 112.6700 110.7700
11 -22.0450 112.6700 112.6700
12 0.0000 100.3182 113.2880
13 0.0000 120.7970 113.2880
14 0.0000 107.6880 113.2880
15 -16.1640 112.6700 110.7700
16 -22.0450 112.6700 112.6700
17 -0.3801 108.5295 112.6700
18 -22.0450 112.6700 112.6700
19 -22.0450 112.6700 112.6700
20 0.0000 100.3182 107.7336
21 -15.3496 123.1451 107.7336
22 0.0000 100.3182 108.5295
23 -8.0190 123.1451 108.5295
24 0.0000 100.3182 108.5295
25 -8.0190 123.1451 108.5295
26 -12.5640 110.7700 110.7700
27 -16.1640 112.6700 110.7700
28 -5.3624 110.7700 108.5295
29 -0.3801 112.6700 108.5295
30 -16.1640 110.7700 112.6700
31 -22.0450 112.6700 112.6700
32 -12.5640 110.7700 110.7700
33 -5.3624 110.7700 108.5295
34 -16.1640 110.7700 112.6700
35 0.0000 100.3182 113.2880
EndBondTorsion Coeffs
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5300 1.3683
2 0.2654 0.0503 0.1046 -0.2810 0.0816 -0.1522 1.5300 1.2020
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5300 1.3683
4 0.2654 0.0503 0.1046 -0.2810 0.0816 -0.1522 1.5300 1.2020
5 -0.0204 0.3628 -0.4426 -0.0097 -0.0315 -0.0755 1.5202 1.1010
6 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.5300 1.1010
7 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.5300 1.1010
8 -0.0204 0.3628 -0.4426 -0.0097 -0.0315 -0.0755 1.5202 1.1010
9 0.0055 0.0060 -0.0009 0.0062 -0.0002 0.0036 1.5202 1.5300
10 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.5300 1.1010
11 -0.0732 0.0000 0.0000 -0.0732 0.0000 0.0000 1.5300 1.5300
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5202 1.4300
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.2020 1.4300
14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.1010 1.3683
15 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.5300 1.1010
16 -0.0732 0.0000 0.0000 -0.0732 0.0000 0.0000 1.5300 1.5300
17 0.0055 0.0060 -0.0009 0.0062 -0.0002 0.0036 1.5202 1.5300
18 -0.0732 0.0000 0.0000 -0.0732 0.0000 0.0000 1.5300 1.5300
19 -0.0732 0.0000 0.0000 -0.0732 0.0000 0.0000 1.5300 1.5300
20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3683 1.1010
21 -0.2298 0.0354 0.3853 1.2143 0.2831 0.3916 1.2020 1.1010
22 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3683 1.5300
23 -0.2810 0.0816 -0.1522 0.2654 0.0503 0.1046 1.2020 1.5300
24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.3683 1.5300
25 -0.2810 0.0816 -0.1522 0.2654 0.0503 0.1046 1.2020 1.5300
26 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010
27 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219 1.5300 1.1010
28 -0.0097 -0.0315 -0.0755 -0.0204 0.3628 -0.4426 1.1010 1.5202
29 0.0062 -0.0002 0.0036 0.0055 0.0060 -0.0009 1.5300 1.5202
30 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.1010 1.5300
31 -0.0732 0.0000 0.0000 -0.0732 0.0000 0.0000 1.5300 1.5300
32 0.2130 0.3120 0.0777 0.2130 0.3120 0.0777 1.1010 1.1010
33 -0.0097 -0.0315 -0.0755 -0.0204 0.3628 -0.4426 1.1010 1.5202
34 0.0814 0.0591 0.2219 0.2486 0.2422 -0.0925 1.1010 1.5300
35 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.5202 1.4300
MiddleBondTorsion Coeffs
1 -17.3280 -5.7900 -3.2114 1.5202
2 0.3388 -0.1096 0.1219 1.5202
3 -17.3280 -5.7900 -3.2114 1.5202
4 0.3388 -0.1096 0.1219 1.5202
5 -3.5039 1.2458 -0.7610 1.5300
6 -14.8790 -3.6581 -0.3138 1.5300
7 -14.8790 -3.6581 -0.3138 1.5300
8 -3.5039 1.2458 -0.7610 1.5300
9 -1.5945 0.2267 -0.6911 1.5300
10 -14.8790 -3.6581 -0.3138 1.5300
11 -17.7870 -7.1877 0.0000 1.5300
12 1.3445 3.5515 -4.9202 1.3683
13 4.2600 0.0000 0.0000 1.3683
14 0.0000 0.0000 0.0000 1.4300
15 -14.8790 -3.6581 -0.3138 1.5300
16 -17.7870 -7.1877 0.0000 1.5300
17 -1.5945 0.2267 -0.6911 1.5300
18 -17.7870 -7.1877 0.0000 1.5300
19 -17.7870 -7.1877 0.0000 1.5300
20 -13.7686 -2.5959 1.1934 1.5202
21 0.2359 0.9139 0.9594 1.5202
22 -17.3280 -5.7900 -3.2114 1.5202
23 0.3388 -0.1096 0.1219 1.5202
24 -17.3280 -5.7900 -3.2114 1.5202
25 0.3388 -0.1096 0.1219 1.5202
26 -14.2610 -0.5322 -0.4864 1.5300
27 -14.8790 -3.6581 -0.3138 1.5300
28 -3.5039 1.2458 -0.7610 1.5300
29 -1.5945 0.2267 -0.6911 1.5300
30 -14.8790 -3.6581 -0.3138 1.5300
31 -17.7870 -7.1877 0.0000 1.5300
32 -14.2610 -0.5322 -0.4864 1.5300
33 -3.5039 1.2458 -0.7610 1.5300
34 -14.8790 -3.6581 -0.3138 1.5300
35 1.3445 3.5515 -4.9202 1.3683
BondBond13 Coeffs
1 0.0000 1.5300 1.3683
2 0.0000 1.5300 1.2020
3 0.0000 1.5300 1.3683
4 0.0000 1.5300 1.2020
5 0.0000 1.5202 1.1010
6 0.0000 1.5300 1.1010
7 0.0000 1.5300 1.1010
8 0.0000 1.5202 1.1010
9 0.0000 1.5202 1.5300
10 0.0000 1.5300 1.1010
11 0.0000 1.5300 1.5300
12 0.0000 1.5202 1.4300
13 0.0000 1.2020 1.4300
14 0.0000 1.1010 1.3683
15 0.0000 1.5300 1.1010
16 0.0000 1.5300 1.5300
17 0.0000 1.5202 1.5300
18 0.0000 1.5300 1.5300
19 0.0000 1.5300 1.5300
20 0.0000 1.3683 1.1010
21 0.0000 1.2020 1.1010
22 0.0000 1.3683 1.5300
23 0.0000 1.2020 1.5300
24 0.0000 1.3683 1.5300
25 0.0000 1.2020 1.5300
26 0.0000 1.1010 1.1010
27 0.0000 1.5300 1.1010
28 0.0000 1.1010 1.5202
29 0.0000 1.5300 1.5202
30 0.0000 1.1010 1.5300
31 0.0000 1.5300 1.5300
32 0.0000 1.1010 1.1010
33 0.0000 1.1010 1.5202
34 0.0000 1.1010 1.5300
35 0.0000 1.5202 1.4300
AngleTorsion Coeffs
1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108.5295 100.3182
2 0.0885 -1.3703 -0.5452 0.6750 0.5965 0.6725 108.5295 123.1451
3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 108.5295 100.3182
4 0.0885 -1.3703 -0.5452 0.6750 0.5965 0.6725 108.5295 123.1451
5 -0.7466 -0.9448 -0.6321 0.0162 1.4211 -1.4092 108.5295 110.7700
6 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 112.6700 110.7700
7 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 112.6700 110.7700
8 -0.7466 -0.9448 -0.6321 0.0162 1.4211 -1.4092 108.5295 110.7700
9 0.0515 -0.0674 -0.0474 -0.2607 0.3203 -0.2283 108.5295 112.6700
10 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 112.6700 110.7700
11 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.6700 112.6700
12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100.3182 113.2880
13 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 120.7970 113.2880
14 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 107.6880 113.2880
15 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 112.6700 110.7700
16 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.6700 112.6700
17 0.0515 -0.0674 -0.0474 -0.2607 0.3203 -0.2283 108.5295 112.6700
18 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.6700 112.6700
19 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.6700 112.6700
20 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100.3182 107.7336
21 -1.4946 0.7308 -0.2083 9.1299 -0.4847 0.3582 123.1451 107.7336
22 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100.3182 108.5295
23 0.6750 0.5965 0.6725 0.0885 -1.3703 -0.5452 123.1451 108.5295
24 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100.3182 108.5295
25 0.6750 0.5965 0.6725 0.0885 -1.3703 -0.5452 123.1451 108.5295
26 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700
27 -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988 112.6700 110.7700
28 0.0162 1.4211 -1.4092 -0.7466 -0.9448 -0.6321 110.7700 108.5295
29 -0.2607 0.3203 -0.2283 0.0515 -0.0674 -0.0474 112.6700 108.5295
30 0.3113 0.4516 -0.1988 -0.2454 0.0000 -0.1136 110.7700 112.6700
31 0.3886 -0.3139 0.1389 0.3886 -0.3139 0.1389 112.6700 112.6700
32 -0.8085 0.5569 -0.2466 -0.8085 0.5569 -0.2466 110.7700 110.7700
33 0.0162 1.4211 -1.4092 -0.7466 -0.9448 -0.6321 110.7700 108.5295
34 0.3113 0.4516 -0.1988 -0.2454 0.0000 -0.1136 110.7700 112.6700
35 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 100.3182 113.2880
Atoms # full
1 1 1 0.000000 -0.633418000 3.634698000 -0.520447000 0 0 0 # c
2 1 2 -0.159000 -1.681078000 4.738564000 -0.675925000 0 0 0 # c3
3 1 3 0.266000 -1.387493000 2.511538000 0.201451000 0 0 0 # c_1
4 1 4 -0.266000 -0.833117000 2.333802000 1.415262000 0 0 0 # o_2
5 1 2 -0.026000 -1.417542000 1.295223000 2.194265000 0 0 0 # c3
6 1 5 0.053000 -2.476360000 1.527665000 2.374308000 0 0 0 # hc
7 1 5 0.053000 -2.531181000 4.392408000 -1.284049000 0 0 0 # hc
8 1 5 0.053000 -0.886560000 1.228488000 3.153585000 0 0 0 # hc
9 1 5 0.053000 -1.228588000 5.610202000 -1.173631000 0 0 0 # hc
10 1 5 0.053000 -2.070284000 5.062610000 0.301509000 0 0 0 # hc
11 1 5 0.053000 -1.325591000 0.341689000 1.655498000 0 0 0 # hc
12 1 2 -0.159000 0.512831000 4.150735000 0.351569000 0 0 0 # c3
13 1 5 0.053000 1.055972000 4.940079000 -0.192088000 0 0 0 # hc
14 1 5 0.053000 1.238964000 3.371721000 0.627844000 0 0 0 # hc
15 1 5 0.053000 0.117814000 4.600272000 1.276936000 0 0 0 # hc
16 1 6 -0.133000 -2.322596000 1.880616000 -0.204263000 0 0 0 # o_1
17 2 1 0.000000 0.804693000 2.145964000 -2.336744000 0 0 0 # c
18 2 7 -0.106000 -0.294421000 3.170838000 -1.953678000 0 0 0 # c2
19 2 3 0.266000 2.138571000 2.832879000 -2.103460000 0 0 0 # c_1
20 2 4 -0.266000 2.372145000 3.671394000 -3.131947000 0 0 0 # o_2
21 2 2 -0.026000 3.602748000 4.383361000 -3.054350000 0 0 0 # c3
22 2 5 0.053000 3.610506000 4.998838000 -2.143924000 0 0 0 # hc
23 2 5 0.053000 3.694800000 5.030836000 -3.937109000 0 0 0 # hc
24 2 5 0.053000 -1.235915000 2.773341000 -2.374311000 0 0 0 # hc
25 2 5 0.053000 -0.081285000 4.091302000 -2.526023000 0 0 0 # hc
26 2 5 0.053000 4.436044000 3.667105000 -3.035015000 0 0 0 # hc
27 2 2 -0.159000 0.611666000 1.991584000 -3.851496000 0 0 0 # c3
28 2 5 0.053000 -0.289273000 1.387825000 -4.043900000 0 0 0 # hc
29 2 5 0.053000 1.463121000 1.506181000 -4.351096000 0 0 0 # hc
30 2 5 0.053000 0.447238000 2.968089000 -4.333583000 0 0 0 # hc
31 2 6 -0.133000 2.890594000 2.696257000 -1.179564000 0 0 0 # o_1
32 3 1 0.000000 1.397177000 -0.496953000 -1.800162000 0 0 0 # c
33 3 7 -0.106000 0.691539000 0.852868000 -1.495129000 0 0 0 # c2
34 3 3 0.266000 0.695638000 -1.078791000 -3.017470000 0 0 0 # c_1
35 3 4 -0.266000 -0.433002000 -1.685271000 -2.599657000 0 0 0 # o_2
36 3 2 -0.026000 -1.200644000 -2.295669000 -3.631502000 0 0 0 # c3
37 3 5 0.053000 -1.507749000 -1.530598000 -4.358027000 0 0 0 # hc
38 3 5 0.053000 -2.091554000 -2.757962000 -3.184979000 0 0 0 # hc
39 3 5 0.053000 0.980971000 1.115979000 -0.462722000 0 0 0 # hc
40 3 5 0.053000 -0.384900000 0.614574000 -1.458910000 0 0 0 # hc
41 3 5 0.053000 -0.594468000 -3.067094000 -4.126610000 0 0 0 # hc
42 3 2 -0.159000 1.017164000 -1.351769000 -0.581861000 0 0 0 # c3
43 3 5 0.053000 1.624485000 -1.039640000 0.282512000 0 0 0 # hc
44 3 5 0.053000 1.174800000 -2.428888000 -0.737066000 0 0 0 # hc
45 3 5 0.053000 -0.036762000 -1.199383000 -0.300261000 0 0 0 # hc
46 3 6 -0.133000 1.027390000 -1.028862000 -4.168218000 0 0 0 # o_1
47 4 1 0.000000 3.966949000 -1.439368000 -2.191285000 0 0 0 # c
48 4 7 -0.106000 2.913413000 -0.313606000 -2.028563000 0 0 0 # c2
49 4 3 0.266000 3.989592000 -2.240375000 -0.907672000 0 0 0 # c_1
50 4 4 -0.266000 4.599493000 -1.508560000 0.045550000 0 0 0 # o_2
51 4 2 -0.026000 4.686298000 -2.139943000 1.318815000 0 0 0 # c3
52 4 5 0.053000 3.673589000 -2.349798000 1.690021000 0 0 0 # hc
53 4 5 0.053000 5.200688000 -1.464754000 2.016189000 0 0 0 # hc
54 4 5 0.053000 3.037439000 0.331225000 -2.915449000 0 0 0 # hc
55 4 5 0.053000 3.252029000 0.280214000 -1.163342000 0 0 0 # hc
56 4 5 0.053000 5.255838000 -3.074913000 1.223300000 0 0 0 # hc
57 4 2 -0.159000 5.282529000 -0.651603000 -2.269945000 0 0 0 # c3
58 4 5 0.053000 5.346025000 -0.148371000 -3.247479000 0 0 0 # hc
59 4 5 0.053000 6.171959000 -1.287625000 -2.151011000 0 0 0 # hc
60 4 5 0.053000 5.331038000 0.138310000 -1.504257000 0 0 0 # hc
61 4 6 -0.133000 3.545053000 -3.337606000 -0.715715000 0 0 0 # o_1
62 5 1 0.000000 4.620833000 -3.326693000 -4.109533000 0 0 0 # c
63 5 7 -0.106000 3.652503000 -2.337506000 -3.407769000 0 0 0 # c2
64 5 3 0.266000 5.653604000 -2.472614000 -4.831647000 0 0 0 # c_1
65 5 4 -0.266000 5.111475000 -2.022075000 -5.980401000 0 0 0 # o_2
66 5 2 -0.026000 5.971771000 -1.203306000 -6.765481000 0 0 0 # c3
67 5 5 0.053000 6.260026000 -0.316003000 -6.184475000 0 0 0 # hc
68 5 5 0.053000 5.435290000 -0.890960000 -7.671954000 0 0 0 # hc
69 5 5 0.053000 2.753672000 -2.924820000 -3.151292000 0 0 0 # hc
70 5 5 0.053000 3.352208000 -1.638604000 -4.206128000 0 0 0 # hc
71 5 5 0.053000 6.864808000 -1.779197000 -7.046079000 0 0 0 # hc
72 5 2 -0.159000 3.708002000 -3.959156000 -5.169887000 0 0 0 # c3
73 5 5 0.053000 3.031714000 -4.679313000 -4.682555000 0 0 0 # hc
74 5 5 0.053000 4.256861000 -4.488719000 -5.962328000 0 0 0 # hc
75 5 5 0.053000 3.068976000 -3.201001000 -5.649870000 0 0 0 # hc
76 5 6 -0.133000 6.768331000 -2.204430000 -4.480250000 0 0 0 # o_1
77 6 1 0.000000 6.093263000 -5.587913000 -3.560636000 0 0 0 # c
78 6 7 -0.106000 5.308751000 -4.312834000 -3.138300000 0 0 0 # c2
79 6 3 0.266000 5.049508000 -6.603485000 -4.003777000 0 0 0 # c_1
80 6 4 -0.266000 4.554427000 -7.203560000 -2.902940000 0 0 0 # o_2
81 6 2 -0.026000 3.562981000 -8.192962000 -3.156902000 0 0 0 # c3
82 6 5 0.053000 2.705493000 -7.727344000 -3.662190000 0 0 0 # hc
83 6 5 0.053000 3.237173000 -8.622824000 -2.199861000 0 0 0 # hc
84 6 5 0.053000 5.995489000 -3.722546000 -2.507421000 0 0 0 # hc
85 6 5 0.053000 4.514555000 -4.679531000 -2.467788000 0 0 0 # hc
86 6 5 0.053000 3.991532000 -8.983665000 -3.788604000 0 0 0 # hc
87 6 2 -0.159000 6.684506000 -6.073042000 -2.229026000 0 0 0 # c3
88 6 5 0.053000 7.545290000 -5.439783000 -1.961956000 0 0 0 # hc
89 6 5 0.053000 7.027618000 -7.117413000 -2.257204000 0 0 0 # hc
90 6 5 0.053000 5.953601000 -5.976673000 -1.410522000 0 0 0 # hc
91 6 6 -0.133000 4.679701000 -6.860981000 -5.114546000 0 0 0 # o_1
92 7 1 0.000000 8.191866000 -6.276687000 -5.226719000 0 0 0 # c
93 7 7 -0.106000 7.125233000 -5.298659000 -4.672132000 0 0 0 # c2
94 7 3 0.266000 9.135855000 -6.617834000 -4.092568000 0 0 0 # c_1
95 7 4 -0.266000 9.934906000 -5.557047000 -3.864645000 0 0 0 # o_2
96 7 2 -0.026000 10.892382000 -5.742399000 -2.827400000 0 0 0 # c3
97 7 5 0.053000 11.553396000 -6.580327000 -3.089232000 0 0 0 # hc
98 7 5 0.053000 10.370519000 -5.952330000 -1.883435000 0 0 0 # hc
99 7 5 0.053000 6.567923000 -4.948063000 -5.557544000 0 0 0 # hc
100 7 5 0.053000 7.696444000 -4.433111000 -4.298730000 0 0 0 # hc
101 7 5 0.053000 11.485685000 -4.823608000 -2.723420000 0 0 0 # hc
102 7 2 -0.159000 8.957459000 -5.391017000 -6.221052000 0 0 0 # c3
103 7 5 0.053000 8.333050000 -5.226114000 -7.113266000 0 0 0 # hc
104 7 5 0.053000 9.910684000 -5.832380000 -6.545212000 0 0 0 # hc
105 7 5 0.053000 9.175643000 -4.397358000 -5.799012000 0 0 0 # hc
106 7 6 -0.133000 9.199344000 -7.640210000 -3.468747000 0 0 0 # o_1
107 8 1 0.000000 8.262760000 -8.564497000 -6.769855000 0 0 0 # c
108 8 7 -0.106000 7.556560000 -7.548515000 -5.830486000 0 0 0 # c2
109 8 3 0.266000 8.456504000 -7.871008000 -8.103271000 0 0 0 # c_1
110 8 4 -0.266000 7.266992000 -7.835138000 -8.736810000 0 0 0 # o_2
111 8 2 -0.026000 7.283962000 -7.192355000 -10.006775000 0 0 0 # c3
112 8 5 0.053000 6.270957000 -7.218684000 -10.431104000 0 0 0 # hc
113 8 5 0.053000 7.976685000 -7.723474000 -10.674386000 0 0 0 # hc
114 8 5 0.053000 7.154862000 -8.142299000 -4.991093000 0 0 0 # hc
115 8 5 0.053000 6.685583000 -7.189461000 -6.402577000 0 0 0 # hc
116 8 5 0.053000 7.603477000 -6.148355000 -9.881849000 0 0 0 # hc
117 8 2 -0.159000 7.166774000 -9.625239000 -6.960353000 0 0 0 # c3
118 8 5 0.053000 7.098119000 -10.241527000 -6.050359000 0 0 0 # hc
119 8 5 0.053000 7.344500000 -10.294304000 -7.814393000 0 0 0 # hc
120 8 5 0.053000 6.177875000 -9.159550000 -7.097847000 0 0 0 # hc
121 8 6 -0.133000 9.457828000 -7.401923000 -8.564177000 0 0 0 # o_1
122 9 1 0.000000 10.528174000 -10.165533000 -6.728540000 0 0 0 # c
123 9 7 -0.106000 9.586302000 -9.079899000 -6.157574000 0 0 0 # c2
124 9 3 0.266000 9.693571000 -11.386060000 -7.060668000 0 0 0 # c_1
125 9 4 -0.266000 9.222904000 -11.936493000 -5.924360000 0 0 0 # o_2
126 9 2 -0.026000 8.442799000 -13.113503000 -6.108579000 0 0 0 # c3
127 9 5 0.053000 8.109656000 -13.475726000 -5.126573000 0 0 0 # hc
128 9 5 0.053000 9.056854000 -13.883047000 -6.596524000 0 0 0 # hc
129 9 5 0.053000 10.218024000 -8.201376000 -5.957354000 0 0 0 # hc
130 9 5 0.053000 9.284047000 -9.466335000 -5.169165000 0 0 0 # hc
131 9 5 0.053000 7.568042000 -12.877858000 -6.730325000 0 0 0 # hc
132 9 2 -0.159000 11.397504000 -10.560489000 -5.522103000 0 0 0 # c3
133 9 5 0.053000 12.053299000 -9.720169000 -5.250118000 0 0 0 # hc
134 9 5 0.053000 12.029275000 -11.435398000 -5.737741000 0 0 0 # hc
135 9 5 0.053000 10.802796000 -10.790915000 -4.624592000 0 0 0 # hc
136 9 6 -0.133000 9.465161000 -11.823378000 -8.154997000 0 0 0 # o_1
137 10 5 0.053000 12.889411000 -8.809349000 -9.008053000 0 0 0 # hc
138 10 8 -0.053000 12.617346000 -8.953444000 -7.946761000 0 0 0 # c1
139 10 7 -0.106000 11.358317000 -9.861743000 -7.993068000 0 0 0 # c2
140 10 3 0.266000 13.813210000 -9.651723000 -7.309744000 0 0 0 # c_1
141 10 4 -0.266000 13.878794000 -10.934779000 -7.716185000 0 0 0 # o_2
142 10 2 -0.026000 14.959498000 -11.682905000 -7.168796000 0 0 0 # c3
143 10 5 0.053000 14.919297000 -12.707115000 -7.564129000 0 0 0 # hc
144 10 5 0.053000 14.866795000 -11.707441000 -6.074044000 0 0 0 # hc
145 10 5 0.053000 11.681983000 -10.834435000 -8.402314000 0 0 0 # hc
146 10 5 0.053000 10.693673000 -9.457714000 -8.772422000 0 0 0 # hc
147 10 5 0.053000 15.910415000 -11.213947000 -7.457781000 0 0 0 # hc
148 10 2 -0.159000 12.527455000 -7.566814000 -7.315882000 0 0 0 # c3
149 10 5 0.053000 11.733374000 -6.969615000 -7.782074000 0 0 0 # hc
150 10 5 0.053000 13.478407000 -7.035564000 -7.479820000 0 0 0 # hc
151 10 5 0.053000 12.347673000 -7.613591000 -6.232621000 0 0 0 # hc
152 10 6 -0.133000 14.596719000 -9.153044000 -6.549874000 0 0 0 # o_1
Bonds
1 1 1 3
2 2 1 2
3 2 1 12
4 3 1 18
5 4 2 7
6 4 2 9
7 4 2 10
8 5 3 4
9 6 3 16
10 7 5 4
11 4 5 6
12 4 5 8
13 4 5 11
14 4 12 13
15 4 12 14
16 4 12 15
17 1 17 19
18 3 17 18
19 2 17 27
20 3 17 33
21 8 24 18
22 8 25 18
23 5 19 20
24 6 19 31
25 7 21 20
26 4 21 22
27 4 21 23
28 4 21 26
29 4 27 28
30 4 27 29
31 4 27 30
32 1 32 34
33 3 32 33
34 2 32 42
35 3 32 48
36 8 39 33
37 8 40 33
38 5 34 35
39 6 34 46
40 7 36 35
41 4 36 37
42 4 36 38
43 4 36 41
44 4 42 43
45 4 42 44
46 4 42 45
47 1 47 49
48 3 47 48
49 2 47 57
50 3 47 63
51 8 54 48
52 8 55 48
53 5 49 50
54 6 49 61
55 7 51 50
56 4 51 52
57 4 51 53
58 4 51 56
59 4 57 58
60 4 57 59
61 4 57 60
62 1 62 64
63 3 62 63
64 2 62 72
65 3 62 78
66 8 69 63
67 8 70 63
68 5 64 65
69 6 64 76
70 7 66 65
71 4 66 67
72 4 66 68
73 4 66 71
74 4 72 73
75 4 72 74
76 4 72 75
77 1 77 79
78 3 77 78
79 2 77 87
80 3 77 93
81 8 84 78
82 8 85 78
83 5 79 80
84 6 79 91
85 7 81 80
86 4 81 82
87 4 81 83
88 4 81 86
89 4 87 88
90 4 87 89
91 4 87 90
92 1 92 94
93 3 92 93
94 2 92 102
95 3 92 108
96 8 99 93
97 8 100 93
98 5 94 95
99 6 94 106
100 7 96 95
101 4 96 97
102 4 96 98
103 4 96 101
104 4 102 103
105 4 102 104
106 4 102 105
107 1 107 109
108 3 107 108
109 2 107 117
110 3 107 123
111 8 114 108
112 8 115 108
113 5 109 110
114 6 109 121
115 7 111 110
116 4 111 112
117 4 111 113
118 4 111 116
119 4 117 118
120 4 117 119
121 4 117 120
122 1 122 124
123 3 122 123
124 2 122 132
125 3 122 139
126 8 129 123
127 8 130 123
128 5 124 125
129 6 124 136
130 7 126 125
131 4 126 127
132 4 126 128
133 4 126 131
134 4 132 133
135 4 132 134
136 4 132 135
137 9 137 138
138 10 140 138
139 11 139 138
140 12 148 138
141 8 145 139
142 8 146 139
143 5 140 141
144 6 140 152
145 7 142 141
146 4 142 143
147 4 142 144
148 4 142 147
149 4 148 149
150 4 148 150
151 4 148 151
Angles
1 1 2 1 3
2 1 12 1 3
3 2 3 1 18
4 3 2 1 12
5 4 2 1 18
6 4 12 1 18
7 5 7 2 9
8 5 7 2 10
9 6 1 2 7
10 5 9 2 10
11 6 1 2 9
12 6 1 2 10
13 7 1 3 4
14 8 1 3 16
15 9 4 3 16
16 10 5 4 3
17 11 4 5 6
18 11 4 5 8
19 11 4 5 11
20 5 6 5 8
21 5 6 5 11
22 5 8 5 11
23 5 13 12 14
24 5 13 12 15
25 6 1 12 13
26 5 14 12 15
27 6 1 12 14
28 6 1 12 15
29 2 19 17 18
30 1 27 17 19
31 2 19 17 33
32 4 27 17 18
33 12 18 17 33
34 4 27 17 33
35 13 24 18 25
36 14 17 18 24
37 14 1 18 24
38 14 17 18 25
39 14 1 18 25
40 15 17 18 1
41 7 17 19 20
42 8 17 19 31
43 9 20 19 31
44 10 21 20 19
45 11 20 21 22
46 11 20 21 23
47 11 20 21 26
48 5 22 21 23
49 5 22 21 26
50 5 23 21 26
51 5 28 27 29
52 5 28 27 30
53 6 17 27 28
54 5 29 27 30
55 6 17 27 29
56 6 17 27 30
57 2 34 32 33
58 1 42 32 34
59 2 34 32 48
60 4 42 32 33
61 12 33 32 48
62 4 42 32 48
63 13 39 33 40
64 14 32 33 39
65 14 17 33 39
66 14 32 33 40
67 14 17 33 40
68 15 32 33 17
69 7 32 34 35
70 8 32 34 46
71 9 35 34 46
72 10 36 35 34
73 11 35 36 37
74 11 35 36 38
75 11 35 36 41
76 5 37 36 38
77 5 37 36 41
78 5 38 36 41
79 5 43 42 44
80 5 43 42 45
81 6 32 42 43
82 5 44 42 45
83 6 32 42 44
84 6 32 42 45
85 2 49 47 48
86 1 57 47 49
87 2 49 47 63
88 4 57 47 48
89 12 48 47 63
90 4 57 47 63
91 13 54 48 55
92 14 47 48 54
93 14 32 48 54
94 14 47 48 55
95 14 32 48 55
96 15 47 48 32
97 7 47 49 50
98 8 47 49 61
99 9 50 49 61
100 10 51 50 49
101 11 50 51 52
102 11 50 51 53
103 11 50 51 56
104 5 52 51 53
105 5 52 51 56
106 5 53 51 56
107 5 58 57 59
108 5 58 57 60
109 6 47 57 58
110 5 59 57 60
111 6 47 57 59
112 6 47 57 60
113 2 64 62 63
114 1 72 62 64
115 2 64 62 78
116 4 72 62 63
117 12 63 62 78
118 4 72 62 78
119 13 69 63 70
120 14 62 63 69
121 14 47 63 69
122 14 62 63 70
123 14 47 63 70
124 15 62 63 47
125 7 62 64 65
126 8 62 64 76
127 9 65 64 76
128 10 66 65 64
129 11 65 66 67
130 11 65 66 68
131 11 65 66 71
132 5 67 66 68
133 5 67 66 71
134 5 68 66 71
135 5 73 72 74
136 5 73 72 75
137 6 62 72 73
138 5 74 72 75
139 6 62 72 74
140 6 62 72 75
141 2 79 77 78
142 1 87 77 79
143 2 79 77 93
144 4 87 77 78
145 12 78 77 93
146 4 87 77 93
147 13 84 78 85
148 14 77 78 84
149 14 62 78 84
150 14 77 78 85
151 14 62 78 85
152 15 77 78 62
153 7 77 79 80
154 8 77 79 91
155 9 80 79 91
156 10 81 80 79
157 11 80 81 82
158 11 80 81 83
159 11 80 81 86
160 5 82 81 83
161 5 82 81 86
162 5 83 81 86
163 5 88 87 89
164 5 88 87 90
165 6 77 87 88
166 5 89 87 90
167 6 77 87 89
168 6 77 87 90
169 2 94 92 93
170 1 102 92 94
171 2 94 92 108
172 4 102 92 93
173 12 93 92 108
174 4 102 92 108
175 13 99 93 100
176 14 92 93 99
177 14 77 93 99
178 14 92 93 100
179 14 77 93 100
180 15 92 93 77
181 7 92 94 95
182 8 92 94 106
183 9 95 94 106
184 10 96 95 94
185 11 95 96 97
186 11 95 96 98
187 11 95 96 101
188 5 97 96 98
189 5 97 96 101
190 5 98 96 101
191 5 103 102 104
192 5 103 102 105
193 6 92 102 103
194 5 104 102 105
195 6 92 102 104
196 6 92 102 105
197 2 109 107 108
198 1 117 107 109
199 2 109 107 123
200 4 117 107 108
201 12 108 107 123
202 4 117 107 123
203 13 114 108 115
204 14 107 108 114
205 14 92 108 114
206 14 107 108 115
207 14 92 108 115
208 15 107 108 92
209 7 107 109 110
210 8 107 109 121
211 9 110 109 121
212 10 111 110 109
213 11 110 111 112
214 11 110 111 113
215 11 110 111 116
216 5 112 111 113
217 5 112 111 116
218 5 113 111 116
219 5 118 117 119
220 5 118 117 120
221 6 107 117 118
222 5 119 117 120
223 6 107 117 119
224 6 107 117 120
225 2 124 122 123
226 1 132 122 124
227 2 124 122 139
228 4 132 122 123
229 12 123 122 139
230 4 132 122 139
231 13 129 123 130
232 14 122 123 129
233 14 107 123 129
234 14 122 123 130
235 14 107 123 130
236 15 122 123 107
237 7 122 124 125
238 8 122 124 136
239 9 125 124 136
240 10 126 125 124
241 11 125 126 127
242 11 125 126 128
243 11 125 126 131
244 5 127 126 128
245 5 127 126 131
246 5 128 126 131
247 5 133 132 134
248 5 133 132 135
249 6 122 132 133
250 5 134 132 135
251 6 122 132 134
252 6 122 132 135
253 16 140 138 137
254 17 137 138 139
255 18 148 138 137
256 19 140 138 139
257 20 148 138 140
258 21 148 138 139
259 13 145 139 146
260 22 145 139 138
261 14 122 139 145
262 22 146 139 138
263 14 122 139 146
264 23 122 139 138
265 24 141 140 138
266 25 152 140 138
267 9 141 140 152
268 10 142 141 140
269 11 141 142 143
270 11 141 142 144
271 11 141 142 147
272 5 143 142 144
273 5 143 142 147
274 5 144 142 147
275 5 149 148 150
276 5 149 148 151
277 26 149 148 138
278 5 150 148 151
279 26 150 148 138
280 26 151 148 138
Dihedrals
1 1 2 1 3 4
2 2 2 1 3 16
3 1 12 1 3 4
4 2 12 1 3 16
5 3 18 1 3 4
6 4 18 1 3 16
7 5 3 1 2 7
8 5 3 1 2 9
9 5 3 1 2 10
10 6 12 1 2 7
11 6 12 1 2 9
12 6 12 1 2 10
13 7 18 1 2 7
14 7 18 1 2 9
15 7 18 1 2 10
16 5 3 1 12 13
17 5 3 1 12 14
18 5 3 1 12 15
19 6 2 1 12 13
20 6 2 1 12 14
21 6 2 1 12 15
22 7 18 1 12 13
23 7 18 1 12 14
24 7 18 1 12 15
25 8 3 1 18 24
26 8 3 1 18 25
27 9 3 1 18 17
28 10 2 1 18 24
29 10 2 1 18 25
30 11 2 1 18 17
31 10 12 1 18 24
32 10 12 1 18 25
33 11 12 1 18 17
34 12 1 3 4 5
35 13 16 3 4 5
36 14 6 5 4 3
37 14 8 5 4 3
38 14 11 5 4 3
39 3 18 17 19 20
40 4 18 17 19 31
41 1 27 17 19 20
42 2 27 17 19 31
43 3 33 17 19 20
44 4 33 17 19 31
45 8 19 17 18 24
46 8 19 17 18 25
47 9 19 17 18 1
48 10 27 17 18 24
49 10 27 17 18 25
50 11 27 17 18 1
51 15 33 17 18 24
52 15 33 17 18 25
53 16 33 17 18 1
54 5 19 17 27 28
55 5 19 17 27 29
56 5 19 17 27 30
57 7 18 17 27 28
58 7 18 17 27 29
59 7 18 17 27 30
60 7 33 17 27 28
61 7 33 17 27 29
62 7 33 17 27 30
63 8 19 17 33 39
64 8 19 17 33 40
65 9 19 17 33 32
66 15 18 17 33 39
67 15 18 17 33 40
68 16 18 17 33 32
69 10 27 17 33 39
70 10 27 17 33 40
71 11 27 17 33 32
72 12 17 19 20 21
73 13 31 19 20 21
74 14 22 21 20 19
75 14 23 21 20 19
76 14 26 21 20 19
77 3 33 32 34 35
78 4 33 32 34 46
79 1 42 32 34 35
80 2 42 32 34 46
81 3 48 32 34 35
82 4 48 32 34 46
83 8 34 32 33 39
84 8 34 32 33 40
85 9 34 32 33 17
86 10 42 32 33 39
87 10 42 32 33 40
88 11 42 32 33 17
89 15 48 32 33 39
90 15 48 32 33 40
91 16 48 32 33 17
92 5 34 32 42 43
93 5 34 32 42 44
94 5 34 32 42 45
95 7 33 32 42 43
96 7 33 32 42 44
97 7 33 32 42 45
98 7 48 32 42 43
99 7 48 32 42 44
100 7 48 32 42 45
101 8 34 32 48 54
102 8 34 32 48 55
103 9 34 32 48 47
104 15 33 32 48 54
105 15 33 32 48 55
106 16 33 32 48 47
107 10 42 32 48 54
108 10 42 32 48 55
109 11 42 32 48 47
110 12 32 34 35 36
111 13 46 34 35 36
112 14 37 36 35 34
113 14 38 36 35 34
114 14 41 36 35 34
115 3 48 47 49 50
116 4 48 47 49 61
117 1 57 47 49 50
118 2 57 47 49 61
119 3 63 47 49 50
120 4 63 47 49 61
121 8 49 47 48 54
122 8 49 47 48 55
123 9 49 47 48 32
124 10 57 47 48 54
125 10 57 47 48 55
126 11 57 47 48 32
127 15 63 47 48 54
128 15 63 47 48 55
129 16 63 47 48 32
130 5 49 47 57 58
131 5 49 47 57 59
132 5 49 47 57 60
133 7 48 47 57 58
134 7 48 47 57 59
135 7 48 47 57 60
136 7 63 47 57 58
137 7 63 47 57 59
138 7 63 47 57 60
139 8 49 47 63 69
140 8 49 47 63 70
141 9 49 47 63 62
142 15 48 47 63 69
143 15 48 47 63 70
144 16 48 47 63 62
145 10 57 47 63 69
146 10 57 47 63 70
147 11 57 47 63 62
148 12 47 49 50 51
149 13 61 49 50 51
150 14 52 51 50 49
151 14 53 51 50 49
152 14 56 51 50 49
153 3 63 62 64 65
154 4 63 62 64 76
155 1 72 62 64 65
156 2 72 62 64 76
157 3 78 62 64 65
158 4 78 62 64 76
159 8 64 62 63 69
160 8 64 62 63 70
161 9 64 62 63 47
162 10 72 62 63 69
163 10 72 62 63 70
164 11 72 62 63 47
165 15 78 62 63 69
166 15 78 62 63 70
167 16 78 62 63 47
168 5 64 62 72 73
169 5 64 62 72 74
170 5 64 62 72 75
171 7 63 62 72 73
172 7 63 62 72 74
173 7 63 62 72 75
174 7 78 62 72 73
175 7 78 62 72 74
176 7 78 62 72 75
177 8 64 62 78 84
178 8 64 62 78 85
179 9 64 62 78 77
180 15 63 62 78 84
181 15 63 62 78 85
182 16 63 62 78 77
183 10 72 62 78 84
184 10 72 62 78 85
185 11 72 62 78 77
186 12 62 64 65 66
187 13 76 64 65 66
188 14 67 66 65 64
189 14 68 66 65 64
190 14 71 66 65 64
191 3 78 77 79 80
192 4 78 77 79 91
193 1 87 77 79 80
194 2 87 77 79 91
195 3 93 77 79 80
196 4 93 77 79 91
197 8 79 77 78 84
198 8 79 77 78 85
199 9 79 77 78 62
200 10 87 77 78 84
201 10 87 77 78 85
202 11 87 77 78 62
203 15 93 77 78 84
204 15 93 77 78 85
205 16 93 77 78 62
206 5 79 77 87 88
207 5 79 77 87 89
208 5 79 77 87 90
209 7 78 77 87 88
210 7 78 77 87 89
211 7 78 77 87 90
212 7 93 77 87 88
213 7 93 77 87 89
214 7 93 77 87 90
215 8 79 77 93 99
216 8 79 77 93 100
217 9 79 77 93 92
218 15 78 77 93 99
219 15 78 77 93 100
220 16 78 77 93 92
221 10 87 77 93 99
222 10 87 77 93 100
223 11 87 77 93 92
224 12 77 79 80 81
225 13 91 79 80 81
226 14 82 81 80 79
227 14 83 81 80 79
228 14 86 81 80 79
229 3 93 92 94 95
230 4 93 92 94 106
231 1 102 92 94 95
232 2 102 92 94 106
233 3 108 92 94 95
234 4 108 92 94 106
235 8 94 92 93 99
236 8 94 92 93 100
237 9 94 92 93 77
238 10 102 92 93 99
239 10 102 92 93 100
240 11 102 92 93 77
241 15 108 92 93 99
242 15 108 92 93 100
243 16 108 92 93 77
244 5 94 92 102 103
245 5 94 92 102 104
246 5 94 92 102 105
247 7 93 92 102 103
248 7 93 92 102 104
249 7 93 92 102 105
250 7 108 92 102 103
251 7 108 92 102 104
252 7 108 92 102 105
253 8 94 92 108 114
254 8 94 92 108 115
255 9 94 92 108 107
256 15 93 92 108 114
257 15 93 92 108 115
258 16 93 92 108 107
259 10 102 92 108 114
260 10 102 92 108 115
261 11 102 92 108 107
262 12 92 94 95 96
263 13 106 94 95 96
264 14 97 96 95 94
265 14 98 96 95 94
266 14 101 96 95 94
267 3 108 107 109 110
268 4 108 107 109 121
269 1 117 107 109 110
270 2 117 107 109 121
271 3 123 107 109 110
272 4 123 107 109 121
273 8 109 107 108 114
274 8 109 107 108 115
275 9 109 107 108 92
276 10 117 107 108 114
277 10 117 107 108 115
278 11 117 107 108 92
279 15 123 107 108 114
280 15 123 107 108 115
281 16 123 107 108 92
282 5 109 107 117 118
283 5 109 107 117 119
284 5 109 107 117 120
285 7 108 107 117 118
286 7 108 107 117 119
287 7 108 107 117 120
288 7 123 107 117 118
289 7 123 107 117 119
290 7 123 107 117 120
291 8 109 107 123 129
292 8 109 107 123 130
293 9 109 107 123 122
294 15 108 107 123 129
295 15 108 107 123 130
296 16 108 107 123 122
297 10 117 107 123 129
298 10 117 107 123 130
299 11 117 107 123 122
300 12 107 109 110 111
301 13 121 109 110 111
302 14 112 111 110 109
303 14 113 111 110 109
304 14 116 111 110 109
305 3 123 122 124 125
306 4 123 122 124 136
307 1 132 122 124 125
308 2 132 122 124 136
309 3 139 122 124 125
310 4 139 122 124 136
311 8 124 122 123 129
312 8 124 122 123 130
313 9 124 122 123 107
314 10 132 122 123 129
315 10 132 122 123 130
316 11 132 122 123 107
317 15 139 122 123 129
318 15 139 122 123 130
319 16 139 122 123 107
320 5 124 122 132 133
321 5 124 122 132 134
322 5 124 122 132 135
323 7 123 122 132 133
324 7 123 122 132 134
325 7 123 122 132 135
326 7 139 122 132 133
327 7 139 122 132 134
328 7 139 122 132 135
329 8 124 122 139 145
330 8 124 122 139 146
331 17 124 122 139 138
332 15 123 122 139 145
333 15 123 122 139 146
334 18 123 122 139 138
335 10 132 122 139 145
336 10 132 122 139 146
337 19 132 122 139 138
338 12 122 124 125 126
339 13 136 124 125 126
340 14 127 126 125 124
341 14 128 126 125 124
342 14 131 126 125 124
343 20 141 140 138 137
344 21 152 140 138 137
345 22 141 140 138 139
346 23 152 140 138 139
347 24 141 140 138 148
348 25 152 140 138 148
349 26 145 139 138 137
350 26 146 139 138 137
351 27 122 139 138 137
352 28 145 139 138 140
353 28 146 139 138 140
354 29 122 139 138 140
355 30 145 139 138 148
356 30 146 139 138 148
357 31 122 139 138 148
358 32 149 148 138 137
359 32 150 148 138 137
360 32 151 148 138 137
361 33 149 148 138 140
362 33 150 148 138 140
363 33 151 148 138 140
364 34 149 148 138 139
365 34 150 148 138 139
366 34 151 148 138 139
367 35 138 140 141 142
368 13 152 140 141 142
369 14 143 142 141 140
370 14 144 142 141 140
371 14 147 142 141 140
Impropers
1 1 1 3 4 16
2 1 17 19 20 31
3 1 32 34 35 46
4 1 47 49 50 61
5 1 62 64 65 76
6 1 77 79 80 91
7 1 92 94 95 106
8 1 107 109 110 121
9 1 122 124 125 136
10 2 141 140 152 138
11 3 2 1 12 3
12 4 2 1 3 18
13 4 12 1 3 18
14 5 2 1 12 18
15 6 7 2 9 10
16 7 1 2 9 7
17 7 1 2 10 7
18 7 1 2 10 9
19 8 4 5 6 8
20 8 4 5 6 11
21 8 4 5 8 11
22 6 6 5 8 11
23 6 13 12 14 15
24 7 1 12 14 13
25 7 1 12 15 13
26 7 1 12 15 14
27 4 27 17 19 18
28 9 19 17 18 33
29 4 27 17 19 33
30 10 27 17 18 33
31 11 17 18 25 24
32 11 1 18 25 24
33 12 17 18 1 24
34 12 17 18 1 25
35 8 20 21 22 23
36 8 20 21 22 26
37 8 20 21 23 26
38 6 22 21 23 26
39 6 28 27 29 30
40 7 17 27 29 28
41 7 17 27 30 28
42 7 17 27 30 29
43 4 42 32 34 33
44 9 34 32 33 48
45 4 42 32 34 48
46 10 42 32 33 48
47 11 32 33 40 39
48 11 17 33 40 39
49 12 32 33 17 39
50 12 32 33 17 40
51 8 35 36 37 38
52 8 35 36 37 41
53 8 35 36 38 41
54 6 37 36 38 41
55 6 43 42 44 45
56 7 32 42 44 43
57 7 32 42 45 43
58 7 32 42 45 44
59 4 57 47 49 48
60 9 49 47 48 63
61 4 57 47 49 63
62 10 57 47 48 63
63 11 47 48 55 54
64 11 32 48 55 54
65 12 47 48 32 54
66 12 47 48 32 55
67 8 50 51 52 53
68 8 50 51 52 56
69 8 50 51 53 56
70 6 52 51 53 56
71 6 58 57 59 60
72 7 47 57 59 58
73 7 47 57 60 58
74 7 47 57 60 59
75 4 72 62 64 63
76 9 64 62 63 78
77 4 72 62 64 78
78 10 72 62 63 78
79 11 62 63 70 69
80 11 47 63 70 69
81 12 62 63 47 69
82 12 62 63 47 70
83 8 65 66 67 68
84 8 65 66 67 71
85 8 65 66 68 71
86 6 67 66 68 71
87 6 73 72 74 75
88 7 62 72 74 73
89 7 62 72 75 73
90 7 62 72 75 74
91 4 87 77 79 78
92 9 79 77 78 93
93 4 87 77 79 93
94 10 87 77 78 93
95 11 77 78 85 84
96 11 62 78 85 84
97 12 77 78 62 84
98 12 77 78 62 85
99 8 80 81 82 83
100 8 80 81 82 86
101 8 80 81 83 86
102 6 82 81 83 86
103 6 88 87 89 90
104 7 77 87 89 88
105 7 77 87 90 88
106 7 77 87 90 89
107 4 102 92 94 93
108 9 94 92 93 108
109 4 102 92 94 108
110 10 102 92 93 108
111 11 92 93 100 99
112 11 77 93 100 99
113 12 92 93 77 99
114 12 92 93 77 100
115 8 95 96 97 98
116 8 95 96 97 101
117 8 95 96 98 101
118 6 97 96 98 101
119 6 103 102 104 105
120 7 92 102 104 103
121 7 92 102 105 103
122 7 92 102 105 104
123 4 117 107 109 108
124 9 109 107 108 123
125 4 117 107 109 123
126 10 117 107 108 123
127 11 107 108 115 114
128 11 92 108 115 114
129 12 107 108 92 114
130 12 107 108 92 115
131 8 110 111 112 113
132 8 110 111 112 116
133 8 110 111 113 116
134 6 112 111 113 116
135 6 118 117 119 120
136 7 107 117 119 118
137 7 107 117 120 118
138 7 107 117 120 119
139 4 132 122 124 123
140 9 124 122 123 139
141 4 132 122 124 139
142 10 132 122 123 139
143 11 122 123 130 129
144 11 107 123 130 129
145 12 122 123 107 129
146 12 122 123 107 130
147 8 125 126 127 128
148 8 125 126 127 131
149 8 125 126 128 131
150 6 127 126 128 131
151 6 133 132 134 135
152 7 122 132 134 133
153 7 122 132 135 133
154 7 122 132 135 134
155 13 140 138 137 139
156 14 148 138 140 137
157 15 148 138 137 139
158 16 148 138 140 139
159 17 145 139 146 138
160 11 122 139 146 145
161 18 122 139 145 138
162 18 122 139 146 138
163 8 141 142 143 144
164 8 141 142 143 147
165 8 141 142 144 147
166 6 143 142 144 147
167 6 149 148 150 151
168 19 149 148 150 138
169 19 149 148 151 138
170 19 150 148 151 138
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