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