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|
global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
LIL LIL '2-TRIDECANOYLOXY-PENTADECANOIC ACID ' non-polymer 85 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LIL
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
LIL O3E O OC -0.500 0.000 0.000 0.000
LIL C1E C C 0.000 -1.198 -0.145 -0.330
LIL O1E O OC -0.500 -1.871 0.844 -0.696
LIL C2E C CH2 0.000 -1.830 -1.513 -0.286
LIL H2E1 H H 0.000 -1.890 -1.852 0.750
LIL H2E2 H H 0.000 -1.222 -2.213 -0.863
LIL C3E C CH1 0.000 -3.236 -1.443 -0.883
LIL H3E1 H H 0.000 -3.693 -2.441 -0.823
LIL C4E C CH2 0.000 -3.146 -1.035 -2.355
LIL H4E1 H H 0.000 -2.553 -1.772 -2.901
LIL H4E2 H H 0.000 -2.668 -0.056 -2.432
LIL C5E C CH2 0.000 -4.552 -0.966 -2.953
LIL H5E1 H H 0.000 -5.144 -0.230 -2.405
LIL H5E2 H H 0.000 -5.029 -1.945 -2.874
LIL C6E C CH2 0.000 -4.462 -0.558 -4.425
LIL H6E1 H H 0.000 -3.869 -1.295 -4.971
LIL H6E2 H H 0.000 -3.984 0.421 -4.502
LIL C7E C CH2 0.000 -5.868 -0.489 -5.022
LIL H7E1 H H 0.000 -6.460 0.247 -4.475
LIL H7E2 H H 0.000 -6.345 -1.469 -4.943
LIL C8E C CH2 0.000 -5.778 -0.081 -6.494
LIL H8E1 H H 0.000 -5.186 -0.818 -7.040
LIL H8E2 H H 0.000 -5.300 0.898 -6.571
LIL C9E C CH2 0.000 -7.184 -0.011 -7.092
LIL H9E1 H H 0.000 -7.775 0.727 -6.545
LIL H9E2 H H 0.000 -7.662 -0.990 -7.012
LIL C0S C CH2 0.000 -7.093 0.395 -8.564
LIL H0S1 H H 0.000 -6.502 -0.344 -9.108
LIL H0S2 H H 0.000 -6.614 1.373 -8.642
LIL C1S C CH2 0.000 -8.500 0.466 -9.161
LIL H1S1 H H 0.000 -9.091 1.203 -8.614
LIL H1S2 H H 0.000 -8.979 -0.513 -9.082
LIL C2S C CH2 0.000 -8.409 0.873 -10.633
LIL H2S1 H H 0.000 -7.817 0.135 -11.178
LIL H2S2 H H 0.000 -7.931 1.851 -10.711
LIL C3S C CH2 0.000 -9.817 0.941 -11.231
LIL H3S1 H H 0.000 -10.409 1.678 -10.683
LIL H3S2 H H 0.000 -10.294 -0.038 -11.152
LIL C4S C CH2 0.000 -9.726 1.349 -12.702
LIL H4S1 H H 0.000 -9.133 0.612 -13.248
LIL H4S2 H H 0.000 -9.248 2.328 -12.780
LIL C5S C CH3 0.000 -11.133 1.418 -13.300
LIL H5S3 H H 0.000 -11.599 0.469 -13.226
LIL H5S2 H H 0.000 -11.711 2.134 -12.772
LIL H5S1 H H 0.000 -11.074 1.701 -14.320
LIL O2E O O2 -0.500 -4.068 -0.486 -0.084
LIL C1F C C 0.000 -4.695 -0.825 0.945
LIL O1F O O -0.500 -4.722 -2.025 1.295
LIL C2F C CH2 0.000 -5.417 0.214 1.764
LIL H2F1 H H 0.000 -6.170 0.705 1.144
LIL H2F2 H H 0.000 -4.701 0.957 2.121
LIL C3F C CH2 0.000 -6.096 -0.458 2.959
LIL H3F1 H H 0.000 -5.341 -0.950 3.576
LIL H3F2 H H 0.000 -6.811 -1.201 2.599
LIL C4F C CH2 0.000 -6.828 0.597 3.790
LIL H4F1 H H 0.000 -7.581 1.089 3.170
LIL H4F2 H H 0.000 -6.112 1.339 4.147
LIL C5F C CH2 0.000 -7.508 -0.075 4.984
LIL H5F1 H H 0.000 -6.754 -0.568 5.601
LIL H5F2 H H 0.000 -8.224 -0.818 4.624
LIL C6F C CH2 0.000 -8.240 0.979 5.815
LIL H6F1 H H 0.000 -8.992 1.471 5.196
LIL H6F2 H H 0.000 -7.523 1.721 6.173
LIL C7F C CH2 0.000 -8.920 0.307 7.010
LIL H7F1 H H 0.000 -8.165 -0.185 7.627
LIL H7F2 H H 0.000 -9.635 -0.436 6.650
LIL C8F C CH2 0.000 -9.652 1.362 7.841
LIL H8F1 H H 0.000 -10.405 1.853 7.221
LIL H8F2 H H 0.000 -8.936 2.104 8.198
LIL C9F C CH2 0.000 -10.331 0.689 9.035
LIL H9F1 H H 0.000 -9.576 0.198 9.653
LIL H9F2 H H 0.000 -11.046 -0.054 8.676
LIL C0T C CH2 0.000 -11.064 1.744 9.866
LIL H0T1 H H 0.000 -11.818 2.235 9.247
LIL H0T2 H H 0.000 -10.348 2.487 10.224
LIL C1T C CH2 0.000 -11.743 1.072 11.060
LIL H1T1 H H 0.000 -10.988 0.580 11.677
LIL H1T2 H H 0.000 -12.458 0.329 10.700
LIL C2T C CH2 0.000 -12.477 2.127 11.892
LIL H2T1 H H 0.000 -13.230 2.618 11.272
LIL H2T2 H H 0.000 -11.760 2.869 12.249
LIL C3T C CH3 0.000 -13.155 1.454 13.085
LIL H3T3 H H 0.000 -13.851 0.733 12.740
LIL H3T2 H H 0.000 -12.426 0.976 13.688
LIL H3T1 H H 0.000 -13.664 2.183 13.663
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
LIL O3E n/a C1E START
LIL C1E O3E C2E .
LIL O1E C1E . .
LIL C2E C1E C3E .
LIL H2E1 C2E . .
LIL H2E2 C2E . .
LIL C3E C2E O2E .
LIL H3E1 C3E . .
LIL C4E C3E C5E .
LIL H4E1 C4E . .
LIL H4E2 C4E . .
LIL C5E C4E C6E .
LIL H5E1 C5E . .
LIL H5E2 C5E . .
LIL C6E C5E C7E .
LIL H6E1 C6E . .
LIL H6E2 C6E . .
LIL C7E C6E C8E .
LIL H7E1 C7E . .
LIL H7E2 C7E . .
LIL C8E C7E C9E .
LIL H8E1 C8E . .
LIL H8E2 C8E . .
LIL C9E C8E C0S .
LIL H9E1 C9E . .
LIL H9E2 C9E . .
LIL C0S C9E C1S .
LIL H0S1 C0S . .
LIL H0S2 C0S . .
LIL C1S C0S C2S .
LIL H1S1 C1S . .
LIL H1S2 C1S . .
LIL C2S C1S C3S .
LIL H2S1 C2S . .
LIL H2S2 C2S . .
LIL C3S C2S C4S .
LIL H3S1 C3S . .
LIL H3S2 C3S . .
LIL C4S C3S C5S .
LIL H4S1 C4S . .
LIL H4S2 C4S . .
LIL C5S C4S H5S1 .
LIL H5S3 C5S . .
LIL H5S2 C5S . .
LIL H5S1 C5S . .
LIL O2E C3E C1F .
LIL C1F O2E C2F .
LIL O1F C1F . .
LIL C2F C1F C3F .
LIL H2F1 C2F . .
LIL H2F2 C2F . .
LIL C3F C2F C4F .
LIL H3F1 C3F . .
LIL H3F2 C3F . .
LIL C4F C3F C5F .
LIL H4F1 C4F . .
LIL H4F2 C4F . .
LIL C5F C4F C6F .
LIL H5F1 C5F . .
LIL H5F2 C5F . .
LIL C6F C5F C7F .
LIL H6F1 C6F . .
LIL H6F2 C6F . .
LIL C7F C6F C8F .
LIL H7F1 C7F . .
LIL H7F2 C7F . .
LIL C8F C7F C9F .
LIL H8F1 C8F . .
LIL H8F2 C8F . .
LIL C9F C8F C0T .
LIL H9F1 C9F . .
LIL H9F2 C9F . .
LIL C0T C9F C1T .
LIL H0T1 C0T . .
LIL H0T2 C0T . .
LIL C1T C0T C2T .
LIL H1T1 C1T . .
LIL H1T2 C1T . .
LIL C2T C1T C3T .
LIL H2T1 C2T . .
LIL H2T2 C2T . .
LIL C3T C2T H3T1 .
LIL H3T3 C3T . .
LIL H3T2 C3T . .
LIL H3T1 C3T . END
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
LIL C2E C1E single 1.510 0.020
LIL O1E C1E deloc 1.250 0.020
LIL C1E O3E deloc 1.250 0.020
LIL C3E C2E single 1.524 0.020
LIL H2E1 C2E single 1.092 0.020
LIL H2E2 C2E single 1.092 0.020
LIL C4E C3E single 1.524 0.020
LIL O2E C3E single 1.426 0.020
LIL H3E1 C3E single 1.099 0.020
LIL C5E C4E single 1.524 0.020
LIL H4E1 C4E single 1.092 0.020
LIL H4E2 C4E single 1.092 0.020
LIL C6E C5E single 1.524 0.020
LIL H5E1 C5E single 1.092 0.020
LIL H5E2 C5E single 1.092 0.020
LIL C7E C6E single 1.524 0.020
LIL H6E1 C6E single 1.092 0.020
LIL H6E2 C6E single 1.092 0.020
LIL C8E C7E single 1.524 0.020
LIL H7E1 C7E single 1.092 0.020
LIL H7E2 C7E single 1.092 0.020
LIL C9E C8E single 1.524 0.020
LIL H8E1 C8E single 1.092 0.020
LIL H8E2 C8E single 1.092 0.020
LIL C0S C9E single 1.524 0.020
LIL H9E1 C9E single 1.092 0.020
LIL H9E2 C9E single 1.092 0.020
LIL C1S C0S single 1.524 0.020
LIL H0S1 C0S single 1.092 0.020
LIL H0S2 C0S single 1.092 0.020
LIL C2S C1S single 1.524 0.020
LIL H1S1 C1S single 1.092 0.020
LIL H1S2 C1S single 1.092 0.020
LIL C3S C2S single 1.524 0.020
LIL H2S1 C2S single 1.092 0.020
LIL H2S2 C2S single 1.092 0.020
LIL C4S C3S single 1.524 0.020
LIL H3S1 C3S single 1.092 0.020
LIL H3S2 C3S single 1.092 0.020
LIL C5S C4S single 1.513 0.020
LIL H4S1 C4S single 1.092 0.020
LIL H4S2 C4S single 1.092 0.020
LIL H5S1 C5S single 1.059 0.020
LIL H5S2 C5S single 1.059 0.020
LIL H5S3 C5S single 1.059 0.020
LIL C1F O2E deloc 1.454 0.020
LIL C2F C1F single 1.510 0.020
LIL O1F C1F deloc 1.220 0.020
LIL C3F C2F single 1.524 0.020
LIL H2F1 C2F single 1.092 0.020
LIL H2F2 C2F single 1.092 0.020
LIL C4F C3F single 1.524 0.020
LIL H3F1 C3F single 1.092 0.020
LIL H3F2 C3F single 1.092 0.020
LIL C5F C4F single 1.524 0.020
LIL H4F1 C4F single 1.092 0.020
LIL H4F2 C4F single 1.092 0.020
LIL C6F C5F single 1.524 0.020
LIL H5F1 C5F single 1.092 0.020
LIL H5F2 C5F single 1.092 0.020
LIL C7F C6F single 1.524 0.020
LIL H6F1 C6F single 1.092 0.020
LIL H6F2 C6F single 1.092 0.020
LIL C8F C7F single 1.524 0.020
LIL H7F1 C7F single 1.092 0.020
LIL H7F2 C7F single 1.092 0.020
LIL C9F C8F single 1.524 0.020
LIL H8F1 C8F single 1.092 0.020
LIL H8F2 C8F single 1.092 0.020
LIL C0T C9F single 1.524 0.020
LIL H9F1 C9F single 1.092 0.020
LIL H9F2 C9F single 1.092 0.020
LIL C1T C0T single 1.524 0.020
LIL H0T1 C0T single 1.092 0.020
LIL H0T2 C0T single 1.092 0.020
LIL C2T C1T single 1.524 0.020
LIL H1T1 C1T single 1.092 0.020
LIL H1T2 C1T single 1.092 0.020
LIL C3T C2T single 1.513 0.020
LIL H2T1 C2T single 1.092 0.020
LIL H2T2 C2T single 1.092 0.020
LIL H3T1 C3T single 1.059 0.020
LIL H3T2 C3T single 1.059 0.020
LIL H3T3 C3T single 1.059 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
LIL O3E C1E O1E 123.000 3.000
LIL O3E C1E C2E 118.500 3.000
LIL O1E C1E C2E 118.500 3.000
LIL C1E C2E H2E1 109.470 3.000
LIL C1E C2E H2E2 109.470 3.000
LIL C1E C2E C3E 109.470 3.000
LIL H2E1 C2E H2E2 107.900 3.000
LIL H2E1 C2E C3E 109.470 3.000
LIL H2E2 C2E C3E 109.470 3.000
LIL C2E C3E H3E1 108.340 3.000
LIL C2E C3E C4E 109.470 3.000
LIL C2E C3E O2E 109.470 3.000
LIL H3E1 C3E C4E 108.340 3.000
LIL H3E1 C3E O2E 109.470 3.000
LIL C4E C3E O2E 109.470 3.000
LIL C3E C4E H4E1 109.470 3.000
LIL C3E C4E H4E2 109.470 3.000
LIL C3E C4E C5E 111.000 3.000
LIL H4E1 C4E H4E2 107.900 3.000
LIL H4E1 C4E C5E 109.470 3.000
LIL H4E2 C4E C5E 109.470 3.000
LIL C4E C5E H5E1 109.470 3.000
LIL C4E C5E H5E2 109.470 3.000
LIL C4E C5E C6E 111.000 3.000
LIL H5E1 C5E H5E2 107.900 3.000
LIL H5E1 C5E C6E 109.470 3.000
LIL H5E2 C5E C6E 109.470 3.000
LIL C5E C6E H6E1 109.470 3.000
LIL C5E C6E H6E2 109.470 3.000
LIL C5E C6E C7E 111.000 3.000
LIL H6E1 C6E H6E2 107.900 3.000
LIL H6E1 C6E C7E 109.470 3.000
LIL H6E2 C6E C7E 109.470 3.000
LIL C6E C7E H7E1 109.470 3.000
LIL C6E C7E H7E2 109.470 3.000
LIL C6E C7E C8E 111.000 3.000
LIL H7E1 C7E H7E2 107.900 3.000
LIL H7E1 C7E C8E 109.470 3.000
LIL H7E2 C7E C8E 109.470 3.000
LIL C7E C8E H8E1 109.470 3.000
LIL C7E C8E H8E2 109.470 3.000
LIL C7E C8E C9E 111.000 3.000
LIL H8E1 C8E H8E2 107.900 3.000
LIL H8E1 C8E C9E 109.470 3.000
LIL H8E2 C8E C9E 109.470 3.000
LIL C8E C9E H9E1 109.470 3.000
LIL C8E C9E H9E2 109.470 3.000
LIL C8E C9E C0S 111.000 3.000
LIL H9E1 C9E H9E2 107.900 3.000
LIL H9E1 C9E C0S 109.470 3.000
LIL H9E2 C9E C0S 109.470 3.000
LIL C9E C0S H0S1 109.470 3.000
LIL C9E C0S H0S2 109.470 3.000
LIL C9E C0S C1S 111.000 3.000
LIL H0S1 C0S H0S2 107.900 3.000
LIL H0S1 C0S C1S 109.470 3.000
LIL H0S2 C0S C1S 109.470 3.000
LIL C0S C1S H1S1 109.470 3.000
LIL C0S C1S H1S2 109.470 3.000
LIL C0S C1S C2S 111.000 3.000
LIL H1S1 C1S H1S2 107.900 3.000
LIL H1S1 C1S C2S 109.470 3.000
LIL H1S2 C1S C2S 109.470 3.000
LIL C1S C2S H2S1 109.470 3.000
LIL C1S C2S H2S2 109.470 3.000
LIL C1S C2S C3S 111.000 3.000
LIL H2S1 C2S H2S2 107.900 3.000
LIL H2S1 C2S C3S 109.470 3.000
LIL H2S2 C2S C3S 109.470 3.000
LIL C2S C3S H3S1 109.470 3.000
LIL C2S C3S H3S2 109.470 3.000
LIL C2S C3S C4S 111.000 3.000
LIL H3S1 C3S H3S2 107.900 3.000
LIL H3S1 C3S C4S 109.470 3.000
LIL H3S2 C3S C4S 109.470 3.000
LIL C3S C4S H4S1 109.470 3.000
LIL C3S C4S H4S2 109.470 3.000
LIL C3S C4S C5S 111.000 3.000
LIL H4S1 C4S H4S2 107.900 3.000
LIL H4S1 C4S C5S 109.470 3.000
LIL H4S2 C4S C5S 109.470 3.000
LIL C4S C5S H5S3 109.470 3.000
LIL C4S C5S H5S2 109.470 3.000
LIL C4S C5S H5S1 109.470 3.000
LIL H5S3 C5S H5S2 109.470 3.000
LIL H5S3 C5S H5S1 109.470 3.000
LIL H5S2 C5S H5S1 109.470 3.000
LIL C3E O2E C1F 111.800 3.000
LIL O2E C1F O1F 119.000 3.000
LIL O2E C1F C2F 120.000 3.000
LIL O1F C1F C2F 120.500 3.000
LIL C1F C2F H2F1 109.470 3.000
LIL C1F C2F H2F2 109.470 3.000
LIL C1F C2F C3F 109.470 3.000
LIL H2F1 C2F H2F2 107.900 3.000
LIL H2F1 C2F C3F 109.470 3.000
LIL H2F2 C2F C3F 109.470 3.000
LIL C2F C3F H3F1 109.470 3.000
LIL C2F C3F H3F2 109.470 3.000
LIL C2F C3F C4F 111.000 3.000
LIL H3F1 C3F H3F2 107.900 3.000
LIL H3F1 C3F C4F 109.470 3.000
LIL H3F2 C3F C4F 109.470 3.000
LIL C3F C4F H4F1 109.470 3.000
LIL C3F C4F H4F2 109.470 3.000
LIL C3F C4F C5F 111.000 3.000
LIL H4F1 C4F H4F2 107.900 3.000
LIL H4F1 C4F C5F 109.470 3.000
LIL H4F2 C4F C5F 109.470 3.000
LIL C4F C5F H5F1 109.470 3.000
LIL C4F C5F H5F2 109.470 3.000
LIL C4F C5F C6F 111.000 3.000
LIL H5F1 C5F H5F2 107.900 3.000
LIL H5F1 C5F C6F 109.470 3.000
LIL H5F2 C5F C6F 109.470 3.000
LIL C5F C6F H6F1 109.470 3.000
LIL C5F C6F H6F2 109.470 3.000
LIL C5F C6F C7F 111.000 3.000
LIL H6F1 C6F H6F2 107.900 3.000
LIL H6F1 C6F C7F 109.470 3.000
LIL H6F2 C6F C7F 109.470 3.000
LIL C6F C7F H7F1 109.470 3.000
LIL C6F C7F H7F2 109.470 3.000
LIL C6F C7F C8F 111.000 3.000
LIL H7F1 C7F H7F2 107.900 3.000
LIL H7F1 C7F C8F 109.470 3.000
LIL H7F2 C7F C8F 109.470 3.000
LIL C7F C8F H8F1 109.470 3.000
LIL C7F C8F H8F2 109.470 3.000
LIL C7F C8F C9F 111.000 3.000
LIL H8F1 C8F H8F2 107.900 3.000
LIL H8F1 C8F C9F 109.470 3.000
LIL H8F2 C8F C9F 109.470 3.000
LIL C8F C9F H9F1 109.470 3.000
LIL C8F C9F H9F2 109.470 3.000
LIL C8F C9F C0T 111.000 3.000
LIL H9F1 C9F H9F2 107.900 3.000
LIL H9F1 C9F C0T 109.470 3.000
LIL H9F2 C9F C0T 109.470 3.000
LIL C9F C0T H0T1 109.470 3.000
LIL C9F C0T H0T2 109.470 3.000
LIL C9F C0T C1T 111.000 3.000
LIL H0T1 C0T H0T2 107.900 3.000
LIL H0T1 C0T C1T 109.470 3.000
LIL H0T2 C0T C1T 109.470 3.000
LIL C0T C1T H1T1 109.470 3.000
LIL C0T C1T H1T2 109.470 3.000
LIL C0T C1T C2T 111.000 3.000
LIL H1T1 C1T H1T2 107.900 3.000
LIL H1T1 C1T C2T 109.470 3.000
LIL H1T2 C1T C2T 109.470 3.000
LIL C1T C2T H2T1 109.470 3.000
LIL C1T C2T H2T2 109.470 3.000
LIL C1T C2T C3T 111.000 3.000
LIL H2T1 C2T H2T2 107.900 3.000
LIL H2T1 C2T C3T 109.470 3.000
LIL H2T2 C2T C3T 109.470 3.000
LIL C2T C3T H3T3 109.470 3.000
LIL C2T C3T H3T2 109.470 3.000
LIL C2T C3T H3T1 109.470 3.000
LIL H3T3 C3T H3T2 109.470 3.000
LIL H3T3 C3T H3T1 109.470 3.000
LIL H3T2 C3T H3T1 109.470 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
LIL var_1 O3E C1E C2E C3E -173.634 20.000 3
LIL var_2 C1E C2E C3E O2E -60.320 20.000 3
LIL var_3 C2E C3E C4E C5E 179.963 20.000 3
LIL var_4 C3E C4E C5E C6E 180.000 20.000 3
LIL var_5 C4E C5E C6E C7E 180.000 20.000 3
LIL var_6 C5E C6E C7E C8E 180.000 20.000 3
LIL var_7 C6E C7E C8E C9E -179.963 20.000 3
LIL var_8 C7E C8E C9E C0S -179.917 20.000 3
LIL var_9 C8E C9E C0S C1S -179.954 20.000 3
LIL var_10 C9E C0S C1S C2S 179.963 20.000 3
LIL var_11 C0S C1S C2S C3S 179.926 20.000 3
LIL var_12 C1S C2S C3S C4S 179.963 20.000 3
LIL var_13 C2S C3S C4S C5S 180.000 20.000 3
LIL var_14 C3S C4S C5S H5S1 179.998 20.000 3
LIL var_15 C2E C3E O2E C1F -86.125 20.000 1
LIL var_16 C3E O2E C1F C2F 174.868 20.000 1
LIL var_17 O2E C1F C2F C3F -179.989 20.000 3
LIL var_18 C1F C2F C3F C4F 179.970 20.000 3
LIL var_19 C2F C3F C4F C5F 179.966 20.000 3
LIL var_20 C3F C4F C5F C6F 179.966 20.000 3
LIL var_21 C4F C5F C6F C7F 180.000 20.000 3
LIL var_22 C5F C6F C7F C8F -179.966 20.000 3
LIL var_23 C6F C7F C8F C9F -179.966 20.000 3
LIL var_24 C7F C8F C9F C0T -179.966 20.000 3
LIL var_25 C8F C9F C0T C1T 179.983 20.000 3
LIL var_26 C9F C0T C1T C2T 179.983 20.000 3
LIL var_27 C0T C1T C2T C3T 180.000 20.000 3
LIL var_28 C1T C2T C3T H3T1 179.992 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
LIL chir_01 C3E C2E C4E O2E positiv
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
LIL plan-1 C1E 0.020
LIL plan-1 C2E 0.020
LIL plan-1 O1E 0.020
LIL plan-1 O3E 0.020
LIL plan-2 C1F 0.020
LIL plan-2 O2E 0.020
LIL plan-2 C2F 0.020
LIL plan-2 O1F 0.020
# ------------------------------------------------------
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