# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 15 01:35:30 2020
#   Inital geometry file: a 185 line input string
#   Ligand name: (3S)-3-(tridecanoyloxy)pentadecanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCC[C@@H](CC(O)=O)OC(=O)CCCCCCCCCCCC
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 LIL  LIL  '(3S)-3-(tridecanoyloxy)pentadecanoic acid'  ligand  86  32  .  2021-08-13  2021-08-13  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 LIL  C1E   C  C     0   0.558  -5.9311   0.7918    0.7620
 LIL  C2E   C  CH2   0  -0.622  -5.4379  -0.6083    1.0122
 LIL  C3E   C  CH1   0   0.022  -3.9682  -0.7468    1.3785
 LIL  C4E   C  CH2   0  -0.443  -3.5831  -0.1621    2.7279
 LIL  C5E   C  CH2   0  -0.419  -2.1521  -0.4924    3.1343
 LIL  C6E   C  CH2   0  -0.414  -1.8120  -0.0090    4.5391
 LIL  C7E   C  CH2   0  -0.411  -0.3823  -0.3372    4.9496
 LIL  C8E   C  CH2   0  -0.411  -0.0331   0.1293    6.3579
 LIL  C9E   C  CH2   0  -0.411   1.3959  -0.2084    6.7637
 LIL  C0S   C  CH2   0  -0.411   1.7509   0.2491    8.1736
 LIL  C1S   C  CH2   0  -0.410   3.1788  -0.0984    8.5759
 LIL  C2S   C  CH2   0  -0.410   3.5371   0.3498    9.9880
 LIL  C3S   C  CH2   0  -0.405   4.9633  -0.0064   10.3885
 LIL  C4S   C  CH2   0  -0.418   5.3224   0.4303   11.8041
 LIL  C5S   C  CH3   0  -0.661   6.7484   0.0673   12.1952
 LIL  O1E   O  O     0  -0.433  -5.3089   1.8096    0.9274
 LIL  O2E   O  O2    0  -0.468  -3.1404  -0.1272    0.3814
 LIL  C1F   C  C     0   0.609  -2.8318  -0.7966   -0.7239
 LIL  C2F   C  CH2   0  -0.586  -1.9429   0.0198   -1.6233
 LIL  C3F   C  CH2   0  -0.417  -1.5488  -0.6934   -2.9065
 LIL  C4F   C  CH2   0  -0.416  -0.6686   0.1739   -3.7971
 LIL  C5F   C  CH2   0  -0.412  -0.2664  -0.5282   -5.0878
 LIL  C6F   C  CH2   0  -0.412   0.6047   0.3281   -5.9976
 LIL  C7F   C  CH2   0  -0.412   0.9969  -0.3809   -7.2880
 LIL  C8F   C  CH2   0  -0.412   1.8637   0.4677   -8.2092
 LIL  C9F   C  CH2   0  -0.411   2.2461  -0.2493   -9.4982
 LIL  C0T   C  CH2   0  -0.412   3.1102   0.5922  -10.4284
 LIL  C1T   C  CH2   0  -0.406   3.4848  -0.1311  -11.7161
 LIL  C2T   C  CH2   0  -0.419   4.3461   0.7058  -12.6533
 LIL  C3T   C  CH3   0  -0.661   4.7118  -0.0290  -13.9357
 LIL  O1F   O  O     0  -0.454  -3.2206  -1.9130   -0.9628
 LIL  O3E   O  OH1   0  -0.598  -7.1874   0.7761    0.3246
 LIL  H2E1  H  HCH2  0   0.298  -5.6638  -1.2154    0.1319
 LIL  H2E2  H  HCH2  0   0.300  -6.0405  -1.0415    1.8166
 LIL  H3E1  H  HCH1  0   0.258  -3.7515  -1.8191    1.4051
 LIL  H4E1  H  HCH2  0   0.229  -4.2717  -0.5842    3.4661
 LIL  H4E2  H  HCH2  0   0.240  -3.7379   0.9183    2.7412
 LIL  H5E1  H  HCH2  0   0.219  -1.4508  -0.0481    2.4223
 LIL  H5E2  H  HCH2  0   0.212  -2.0010  -1.5763    3.0796
 LIL  H6E1  H  HCH2  0   0.208  -2.5081  -0.4576    5.2562
 LIL  H6E2  H  HCH2  0   0.210  -1.9687   1.0735    4.6002
 LIL  H7E1  H  HCH2  0   0.207   0.3124   0.1171    4.2348
 LIL  H7E2  H  HCH2  0   0.207  -0.2257  -1.4192    4.8777
 LIL  H8E1  H  HCH2  0   0.206  -0.7294  -0.3230    7.0726
 LIL  H8E2  H  HCH2  0   0.206  -0.1851   1.2119    6.4307
 LIL  H9E1  H  HCH2  0   0.205   2.0919   0.2456    6.0497
 LIL  H9E2  H  HCH2  0   0.206   1.5467  -1.2910    6.6861
 LIL  H0S1  H  HCH2  0   0.205   1.0533  -0.2025    8.8875
 LIL  H0S2  H  HCH2  0   0.206   1.6052   1.3322    8.2518
 LIL  H1S1  H  HCH2  0   0.205   3.8763   0.3559    7.8637
 LIL  H1S2  H  HCH2  0   0.205   3.3239  -1.1812    8.4923
 LIL  H2S1  H  HCH2  0   0.205   2.8375  -0.1021   10.6997
 LIL  H2S2  H  HCH2  0   0.206   3.3965   1.4332   10.0721
 LIL  H3S1  H  HCH2  0   0.205   5.6637   0.4503    9.6804
 LIL  H3S2  H  HCH2  0   0.205   5.1048  -1.0891   10.2976
 LIL  H4S1  H  HCH2  0   0.209   4.6227  -0.0261   12.5112
 LIL  H4S2  H  HCH2  0   0.210   5.1819   1.5119   11.8963
 LIL  H5S1  H  HCH3  0   0.225   6.9761   0.3804   13.2148
 LIL  H5S2  H  HCH3  0   0.215   6.9113  -1.0106   12.1375
 LIL  H5S3  H  HCH3  0   0.215   7.4740   0.5451   11.5343
 LIL  H2F1  H  HCH2  0   0.272  -2.4580   0.9590   -1.8494
 LIL  H2F2  H  HCH2  0   0.271  -1.0519   0.3083   -1.0561
 LIL  H3F1  H  HCH2  0   0.224  -1.0207  -1.6202   -2.6669
 LIL  H3F2  H  HCH2  0   0.224  -2.4466  -0.9848   -3.4585
 LIL  H4F1  H  HCH2  0   0.212  -1.1955   1.1037   -4.0381
 LIL  H4F2  H  HCH2  0   0.212   0.2321   0.4705   -3.2485
 LIL  H5F1  H  HCH2  0   0.209   0.2641  -1.4554   -4.8448
 LIL  H5F2  H  HCH2  0   0.208  -1.1692  -0.8315   -5.6299
 LIL  H6F1  H  HCH2  0   0.207   0.0751   1.2561   -6.2401
 LIL  H6F2  H  HCH2  0   0.207   1.5101   0.6297   -5.4590
 LIL  H7F1  H  HCH2  0   0.206   1.5269  -1.3084   -7.0442
 LIL  H7F2  H  HCH2  0   0.206   0.0898  -0.6854   -7.8223
 LIL  H8F1  H  HCH2  0   0.206   1.3347   1.3956   -8.4536
 LIL  H8F2  H  HCH2  0   0.206   2.7732   0.7706   -7.6784
 LIL  H9F1  H  HCH2  0   0.206   2.7751  -1.1770   -9.2526
 LIL  H9F2  H  HCH2  0   0.206   1.3352  -0.5539  -10.0258
 LIL  H0T1  H  HCH2  0   0.206   2.5824   1.5204  -10.6744
 LIL  H0T2  H  HCH2  0   0.206   4.0232   0.8953   -9.9035
 LIL  H1T1  H  HCH2  0   0.205   4.0137  -1.0587  -11.4698
 LIL  H1T2  H  HCH2  0   0.205   2.5713  -0.4364  -12.2390
 LIL  H2T1  H  HCH2  0   0.210   3.8171   1.6319  -12.8995
 LIL  H2T2  H  HCH2  0   0.210   5.2591   1.0095  -12.1316
 LIL  H3T1  H  HCH3  0   0.225   5.3210   0.5907  -14.5948
 LIL  H3T2  H  HCH3  0   0.215   5.2761  -0.9385  -13.7211
 LIL  H3T3  H  HCH3  0   0.215   3.8178  -0.3223  -14.4898
 LIL  HO3   H  HOH1  0   0.479  -7.4980   1.6818    0.1788

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
_chem_comp_bond.value_dist_neutron
 LIL  C1E  C2E   single  1.505  0.020  1.505
 LIL  C1E  O1E   double  1.204  0.020  1.204
 LIL  C1E  O3E   single  1.330  0.020  1.330
 LIL  C2E  C3E   single  1.521  0.020  1.521
 LIL  C2E  H2E1  single  0.970  0.020  1.090
 LIL  C2E  H2E2  single  0.970  0.020  1.090
 LIL  C3E  C4E   single  1.520  0.020  1.520
 LIL  C3E  O2E   single  1.436  0.020  1.436
 LIL  C3E  H3E1  single  0.970  0.020  1.090
 LIL  C4E  C5E   single  1.524  0.020  1.524
 LIL  C4E  H4E1  single  0.970  0.020  1.090
 LIL  C4E  H4E2  single  0.970  0.020  1.090
 LIL  C5E  C6E   single  1.524  0.020  1.524
 LIL  C5E  H5E1  single  0.970  0.020  1.090
 LIL  C5E  H5E2  single  0.970  0.020  1.090
 LIL  C6E  C7E   single  1.523  0.020  1.523
 LIL  C6E  H6E1  single  0.970  0.020  1.090
 LIL  C6E  H6E2  single  0.970  0.020  1.090
 LIL  C7E  C8E   single  1.524  0.020  1.524
 LIL  C7E  H7E1  single  0.970  0.020  1.090
 LIL  C7E  H7E2  single  0.970  0.020  1.090
 LIL  C8E  C9E   single  1.523  0.020  1.523
 LIL  C8E  H8E1  single  0.970  0.020  1.090
 LIL  C8E  H8E2  single  0.970  0.020  1.090
 LIL  C9E  C0S   single  1.524  0.020  1.524
 LIL  C9E  H9E1  single  0.970  0.020  1.090
 LIL  C9E  H9E2  single  0.970  0.020  1.090
 LIL  C0S  C1S   single  1.524  0.020  1.524
 LIL  C0S  H0S1  single  0.970  0.020  1.090
 LIL  C0S  H0S2  single  0.970  0.020  1.090
 LIL  C1S  C2S   single  1.524  0.020  1.524
 LIL  C1S  H1S1  single  0.970  0.020  1.090
 LIL  C1S  H1S2  single  0.970  0.020  1.090
 LIL  C2S  C3S   single  1.524  0.020  1.524
 LIL  C2S  H2S1  single  0.970  0.020  1.090
 LIL  C2S  H2S2  single  0.970  0.020  1.090
 LIL  C3S  C4S   single  1.524  0.020  1.524
 LIL  C3S  H3S1  single  0.970  0.020  1.090
 LIL  C3S  H3S2  single  0.970  0.020  1.090
 LIL  C4S  C5S   single  1.523  0.020  1.523
 LIL  C4S  H4S1  single  0.970  0.020  1.090
 LIL  C4S  H4S2  single  0.970  0.020  1.090
 LIL  C5S  H5S1  single  0.970  0.020  1.090
 LIL  C5S  H5S2  single  0.970  0.020  1.090
 LIL  C5S  H5S3  single  0.970  0.020  1.090
 LIL  O2E  C1F   single  1.329  0.020  1.329
 LIL  C1F  C2F   single  1.505  0.020  1.505
 LIL  C1F  O1F   double  1.206  0.020  1.206
 LIL  C2F  C3F   single  1.520  0.020  1.520
 LIL  C2F  H2F1  single  0.970  0.020  1.090
 LIL  C2F  H2F2  single  0.970  0.020  1.090
 LIL  C3F  C4F   single  1.523  0.020  1.523
 LIL  C3F  H3F1  single  0.970  0.020  1.090
 LIL  C3F  H3F2  single  0.970  0.020  1.090
 LIL  C4F  C5F   single  1.523  0.020  1.523
 LIL  C4F  H4F1  single  0.970  0.020  1.090
 LIL  C4F  H4F2  single  0.970  0.020  1.090
 LIL  C5F  C6F   single  1.523  0.020  1.523
 LIL  C5F  H5F1  single  0.970  0.020  1.090
 LIL  C5F  H5F2  single  0.970  0.020  1.090
 LIL  C6F  C7F   single  1.524  0.020  1.524
 LIL  C6F  H6F1  single  0.970  0.020  1.090
 LIL  C6F  H6F2  single  0.970  0.020  1.090
 LIL  C7F  C8F   single  1.523  0.020  1.523
 LIL  C7F  H7F1  single  0.970  0.020  1.090
 LIL  C7F  H7F2  single  0.970  0.020  1.090
 LIL  C8F  C9F   single  1.524  0.020  1.524
 LIL  C8F  H8F1  single  0.970  0.020  1.090
 LIL  C8F  H8F2  single  0.970  0.020  1.090
 LIL  C9F  C0T   single  1.523  0.020  1.523
 LIL  C9F  H9F1  single  0.970  0.020  1.090
 LIL  C9F  H9F2  single  0.970  0.020  1.090
 LIL  C0T  C1T   single  1.524  0.020  1.524
 LIL  C0T  H0T1  single  0.970  0.020  1.090
 LIL  C0T  H0T2  single  0.970  0.020  1.090
 LIL  C1T  C2T   single  1.523  0.020  1.523
 LIL  C1T  H1T1  single  0.970  0.020  1.090
 LIL  C1T  H1T2  single  0.970  0.020  1.090
 LIL  C2T  C3T   single  1.523  0.020  1.523
 LIL  C2T  H2T1  single  0.970  0.020  1.090
 LIL  C2T  H2T2  single  0.970  0.020  1.090
 LIL  C3T  H3T1  single  0.970  0.020  1.090
 LIL  C3T  H3T2  single  0.970  0.020  1.090
 LIL  C3T  H3T3  single  0.970  0.020  1.090
 LIL  O3E  HO3   single  0.850  0.020  0.980

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   122.89  3.000
 LIL  O3E   C1E  C2E   110.68  3.000
 LIL  O1E   C1E  C2E   126.43  3.000
 LIL  H2E2  C2E  H2E1  104.97  3.000
 LIL  H2E2  C2E  C3E   108.60  3.000
 LIL  H2E1  C2E  C3E   110.06  3.000
 LIL  H2E2  C2E  C1E   108.05  3.000
 LIL  H2E1  C2E  C1E   108.36  3.000
 LIL  C3E   C2E  C1E   116.19  3.000
 LIL  H3E1  C3E  O2E   108.99  3.000
 LIL  H3E1  C3E  C4E   107.77  3.000
 LIL  O2E   C3E  C4E   107.71  3.000
 LIL  H3E1  C3E  C2E   106.65  3.000
 LIL  O2E   C3E  C2E   110.51  3.000
 LIL  C4E   C3E  C2E   115.06  3.000
 LIL  H4E2  C4E  H4E1  106.52  3.000
 LIL  H4E2  C4E  C5E   110.15  3.000
 LIL  H4E1  C4E  C5E   109.12  3.000
 LIL  H4E2  C4E  C3E   110.83  3.000
 LIL  H4E1  C4E  C3E   106.92  3.000
 LIL  C5E   C4E  C3E   113.03  3.000
 LIL  H5E2  C5E  H5E1  106.32  3.000
 LIL  H5E2  C5E  C6E   109.21  3.000
 LIL  H5E1  C5E  C6E   109.16  3.000
 LIL  H5E2  C5E  C4E   109.30  3.000
 LIL  H5E1  C5E  C4E   109.91  3.000
 LIL  C6E   C5E  C4E   112.74  3.000
 LIL  H6E2  C6E  H6E1  106.10  3.000
 LIL  H6E2  C6E  C7E   109.40  3.000
 LIL  H6E1  C6E  C7E   109.38  3.000
 LIL  H6E2  C6E  C5E   109.45  3.000
 LIL  H6E1  C6E  C5E   109.37  3.000
 LIL  C7E   C6E  C5E   112.92  3.000
 LIL  H7E2  C7E  H7E1  106.03  3.000
 LIL  H7E2  C7E  C8E   109.28  3.000
 LIL  H7E1  C7E  C8E   109.31  3.000
 LIL  H7E2  C7E  C6E   109.22  3.000
 LIL  H7E1  C7E  C6E   109.27  3.000
 LIL  C8E   C7E  C6E   113.46  3.000
 LIL  H8E2  C8E  H8E1  106.05  3.000
 LIL  H8E2  C8E  C9E   109.36  3.000
 LIL  H8E1  C8E  C9E   109.32  3.000
 LIL  H8E2  C8E  C7E   109.39  3.000
 LIL  H8E1  C8E  C7E   109.32  3.000
 LIL  C9E   C8E  C7E   113.15  3.000
 LIL  H9E2  C9E  H9E1  106.01  3.000
 LIL  H9E2  C9E  C0S   109.27  3.000
 LIL  H9E1  C9E  C0S   109.30  3.000
 LIL  H9E2  C9E  C8E   109.22  3.000
 LIL  H9E1  C9E  C8E   109.29  3.000
 LIL  C0S   C9E  C8E   113.47  3.000
 LIL  H0S2  C0S  H0S1  106.04  3.000
 LIL  H0S2  C0S  C1S   109.34  3.000
 LIL  H0S1  C0S  C1S   109.31  3.000
 LIL  H0S2  C0S  C9E   109.38  3.000
 LIL  H0S1  C0S  C9E   109.31  3.000
 LIL  C1S   C0S  C9E   113.21  3.000
 LIL  H1S2  C1S  H1S1  106.01  3.000
 LIL  H1S2  C1S  C2S   109.28  3.000
 LIL  H1S1  C1S  C2S   109.31  3.000
 LIL  H1S2  C1S  C0S   109.23  3.000
 LIL  H1S1  C1S  C0S   109.30  3.000
 LIL  C2S   C1S  C0S   113.45  3.000
 LIL  H2S2  C2S  H2S1  106.03  3.000
 LIL  H2S2  C2S  C3S   109.34  3.000
 LIL  H2S1  C2S  C3S   109.30  3.000
 LIL  H2S2  C2S  C1S   109.37  3.000
 LIL  H2S1  C2S  C1S   109.29  3.000
 LIL  C3S   C2S  C1S   113.26  3.000
 LIL  H3S2  C3S  H3S1  106.00  3.000
 LIL  H3S2  C3S  C4S   109.25  3.000
 LIL  H3S1  C3S  C4S   109.28  3.000
 LIL  H3S2  C3S  C2S   109.27  3.000
 LIL  H3S1  C3S  C2S   109.33  3.000
 LIL  C4S   C3S  C2S   113.43  3.000
 LIL  H4S2  C4S  H4S1  106.00  3.000
 LIL  H4S2  C4S  C5S   109.52  3.000
 LIL  H4S1  C4S  C5S   109.48  3.000
 LIL  H4S2  C4S  C3S   109.33  3.000
 LIL  H4S1  C4S  C3S   109.26  3.000
 LIL  C5S   C4S  C3S   113.01  3.000
 LIL  H5S3  C5S  H5S2  107.52  3.000
 LIL  H5S3  C5S  H5S1  107.56  3.000
 LIL  H5S2  C5S  H5S1  107.56  3.000
 LIL  H5S3  C5S  C4S   111.26  3.000
 LIL  H5S2  C5S  C4S   111.19  3.000
 LIL  H5S1  C5S  C4S   111.55  3.000
 LIL  C1F   O2E  C3E   119.61  3.000
 LIL  O1F   C1F  C2F   125.03  3.000
 LIL  O1F   C1F  O2E   123.80  3.000
 LIL  C2F   C1F  O2E   111.17  3.000
 LIL  H2F2  C2F  H2F1  105.30  3.000
 LIL  H2F2  C2F  C3F   110.48  3.000
 LIL  H2F1  C2F  C3F   110.50  3.000
 LIL  H2F2  C2F  C1F   108.30  3.000
 LIL  H2F1  C2F  C1F   108.11  3.000
 LIL  C3F   C2F  C1F   113.77  3.000
 LIL  H3F2  C3F  H3F1  106.34  3.000
 LIL  H3F2  C3F  C4F   109.33  3.000
 LIL  H3F1  C3F  C4F   109.37  3.000
 LIL  H3F2  C3F  C2F   109.78  3.000
 LIL  H3F1  C3F  C2F   109.75  3.000
 LIL  C4F   C3F  C2F   112.10  3.000
 LIL  H4F2  C4F  H4F1  106.01  3.000
 LIL  H4F2  C4F  C5F   109.39  3.000
 LIL  H4F1  C4F  C5F   109.37  3.000
 LIL  H4F2  C4F  C3F   109.66  3.000
 LIL  H4F1  C4F  C3F   109.51  3.000
 LIL  C5F   C4F  C3F   112.68  3.000
 LIL  H5F2  C5F  H5F1  105.93  3.000
 LIL  H5F2  C5F  C6F   109.35  3.000
 LIL  H5F1  C5F  C6F   109.35  3.000
 LIL  H5F2  C5F  C4F   109.22  3.000
 LIL  H5F1  C5F  C4F   109.27  3.000
 LIL  C6F   C5F  C4F   113.46  3.000
 LIL  H6F2  C6F  H6F1  105.96  3.000
 LIL  H6F2  C6F  C7F   109.37  3.000
 LIL  H6F1  C6F  C7F   109.34  3.000
 LIL  H6F2  C6F  C5F   109.49  3.000
 LIL  H6F1  C6F  C5F   109.39  3.000
 LIL  C7F   C6F  C5F   113.05  3.000
 LIL  H7F2  C7F  H7F1  105.89  3.000
 LIL  H7F2  C7F  C8F   109.33  3.000
 LIL  H7F1  C7F  C8F   109.32  3.000
 LIL  H7F2  C7F  C6F   109.21  3.000
 LIL  H7F1  C7F  C6F   109.26  3.000
 LIL  C8F   C7F  C6F   113.54  3.000
 LIL  H8F2  C8F  H8F1  105.94  3.000
 LIL  H8F2  C8F  C9F   109.36  3.000
 LIL  H8F1  C8F  C9F   109.33  3.000
 LIL  H8F2  C8F  C7F   109.47  3.000
 LIL  H8F1  C8F  C7F   109.39  3.000
 LIL  C9F   C8F  C7F   113.10  3.000
 LIL  H9F2  C9F  H9F1  105.89  3.000
 LIL  H9F2  C9F  C0T   109.34  3.000
 LIL  H9F1  C9F  C0T   109.31  3.000
 LIL  H9F2  C9F  C8F   109.24  3.000
 LIL  H9F1  C9F  C8F   109.27  3.000
 LIL  C0T   C9F  C8F   113.52  3.000
 LIL  H0T2  C0T  H0T1  105.94  3.000
 LIL  H0T2  C0T  C1T   109.34  3.000
 LIL  H0T1  C0T  C1T   109.32  3.000
 LIL  H0T2  C0T  C9F   109.45  3.000
 LIL  H0T1  C0T  C9F   109.38  3.000
 LIL  C1T   C0T  C9F   113.16  3.000
 LIL  H1T2  C1T  H1T1  105.88  3.000
 LIL  H1T2  C1T  C2T   109.32  3.000
 LIL  H1T1  C1T  C2T   109.30  3.000
 LIL  H1T2  C1T  C0T   109.30  3.000
 LIL  H1T1  C1T  C0T   109.30  3.000
 LIL  C2T   C1T  C0T   113.46  3.000
 LIL  H2T2  C2T  H2T1  106.00  3.000
 LIL  H2T2  C2T  C3T   109.58  3.000
 LIL  H2T1  C2T  C3T   109.57  3.000
 LIL  H2T2  C2T  C1T   109.32  3.000
 LIL  H2T1  C2T  C1T   109.26  3.000
 LIL  C3T   C2T  C1T   112.88  3.000
 LIL  H3T3  C3T  H3T2  107.41  3.000
 LIL  H3T3  C3T  H3T1  107.66  3.000
 LIL  H3T2  C3T  H3T1  107.66  3.000
 LIL  H3T3  C3T  C2T   111.13  3.000
 LIL  H3T2  C3T  C2T   111.14  3.000
 LIL  H3T1  C3T  C2T   111.65  3.000
 LIL  HO3   O3E  C1E   109.95  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  CONST_01  HO3   O3E  C1E  C2E   180.00   0.0  0
 LIL  Var_01    O1E   C1E  C2E  C3E    -6.40  30.0  1
 LIL  Var_02    C6E   C5E  C4E  C3E  -174.95  30.0  3
 LIL  Var_03    C2F   C1F  O2E  C3E  -179.12  30.0  3
 LIL  Var_04    C7E   C6E  C5E  C4E   180.00  30.0  3
 LIL  Var_05    C8E   C7E  C6E  C5E  -179.46  30.0  3
 LIL  Var_06    C9E   C8E  C7E  C6E   179.72  30.0  3
 LIL  Var_07    C0S   C9E  C8E  C7E  -179.73  30.0  3
 LIL  Var_08    C1S   C0S  C9E  C8E   179.69  30.0  3
 LIL  Var_09    C2S   C1S  C0S  C9E  -179.67  30.0  3
 LIL  Var_10    C3S   C2S  C1S  C0S   179.69  30.0  3
 LIL  Var_11    C4S   C3S  C2S  C1S  -179.54  30.0  3
 LIL  Var_12    C5S   C4S  C3S  C2S   179.89  30.0  3
 LIL  Var_13    C3F   C2F  C1F  O2E   179.81  30.0  3
 LIL  Var_14    C4F   C3F  C2F  C1F   179.10  30.0  3
 LIL  Var_15    C5F   C4F  C3F  C2F  -179.97  30.0  3
 LIL  Var_16    C6F   C5F  C4F  C3F   179.51  30.0  3
 LIL  Var_17    C7F   C6F  C5F  C4F  -179.77  30.0  3
 LIL  Var_18    C8F   C7F  C6F  C5F   179.76  30.0  3
 LIL  Var_19    C9F   C8F  C7F  C6F  -179.81  30.0  3
 LIL  Var_20    C0T   C9F  C8F  C7F   179.85  30.0  3
 LIL  Var_21    C1T   C0T  C9F  C8F  -179.85  30.0  3
 LIL  Var_22    C2T   C1T  C0T  C9F   179.85  30.0  3
 LIL  Var_23    C3T   C2T  C1T  C0T  -179.96  30.0  3
 LIL  Var_24    H5S1  C5S  C4S  C3S  -179.37  30.0  3
 LIL  Var_25    H3T1  C3T  C2T  C1T   179.54  30.0  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-1  HO3  0.020
 LIL  plan-2  O2E  0.020
 LIL  plan-2  C1F  0.020
 LIL  plan-2  C2F  0.020
 LIL  plan-2  O1F  0.020

