# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun 17 09:35:32 2020
#   Inital geometry file: a 190 line input string
#   Ligand name: 5-{[(3beta,5beta,14beta,17alpha)-3-hydroxy-24-oxocholan-24-yl]amino}benzene-1,3-dicarboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H](CCC(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C
#
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
 9L1  9L1  '5-{[(3beta,5beta,14beta,17alpha)-3-hydroxy-24-oxocholan-24-yl]amino}benzene-1,3-dicarboxylic acid'  ligand  82  39  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_9L1
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
 9L1  C4   C  CR16   0  -0.412   -6.9653   0.9818   0.0480
 9L1  C5   C  CR6    0  -0.070   -8.2982   0.7004  -0.2142
 9L1  C6   C  CR16   0  -0.370   -8.6834  -0.6255  -0.3889
 9L1  C8   C  C      0   0.401   -9.3139   1.8343  -0.3037
 9L1  C15  C  CH1    0  -0.219    5.0317   0.9807  -0.8214
 9L1  C17  C  CH2    0  -0.447    2.6595   1.0038  -1.9363
 9L1  C20  C  CH1    0  -0.167    1.4171   0.2427   0.0817
 9L1  C21  C  CH2    0  -0.407    3.5392   0.1282   1.6123
 9L1  C24  C  CT     0  -0.058    7.2641   0.6667   0.4158
 9L1  C26  C  CH2    0  -0.429    7.2130   1.0455  -2.1009
 9L1  C28  C  CH1    0  -0.213    7.9303   0.3490  -0.9448
 9L1  C1   C  CR6    0  -0.072   -7.7523  -1.6537  -0.3080
 9L1  C11  C  C      0   0.400   -8.1798  -3.1062  -0.4979
 9L1  C14  C  CH1    0  -0.171    3.5842   0.5135  -0.8295
 9L1  C16  C  CT     0  -0.051    2.8040   0.8188   0.4635
 9L1  C18  C  CH1    0  -0.190    5.7601   0.2974   0.3523
 9L1  C19  C  CH2    0  -0.428    5.7294   0.6985  -2.1501
 9L1  C2   C  CR16   0  -0.378   -6.4162  -1.3587  -0.0472
 9L1  C23  C  CH2    0  -0.449    1.2519   0.6710  -1.4025
 9L1  C25  C  CH2    0  -0.440    5.0143   0.5309   1.6683
 9L1  C27  C  CH1    0  -0.236    0.1963   0.6129   0.9362
 9L1  C29  C  CH2    0  -0.428    8.0103  -0.1299   1.5010
 9L1  C3   C  CR6    0   0.414   -6.0159  -0.0367   0.1372
 9L1  C30  C  CH3    0  -0.671    7.4556   2.1506   0.7527
 9L1  C31  C  CH2    0  -0.413   -1.0486  -0.1020   0.3908
 9L1  C32  C  CH3    0  -0.673    0.3849   0.2846   2.4155
 9L1  C33  C  CH2    0  -0.450    8.0515  -1.1563  -1.2099
 9L1  C34  C  CH2    0  -0.477    8.0853  -1.6279   1.2389
 9L1  C35  C  CH2    0  -0.603   -2.3588   0.4115   0.9749
 9L1  C36  C  CH1    0   0.086    8.7720  -1.8885  -0.0931
 9L1  C37  C  C      0   0.559   -3.5666  -0.3762   0.5103
 9L1  N7   N  NH1    0  -0.752   -4.7023   0.3605   0.4293
 9L1  O10  O  O      0  -0.595   -8.8770   2.9909  -0.1447
 9L1  O12  O  O      0  -0.595   -7.2810  -3.9687  -0.4499
 9L1  O13  O  OC    -1  -0.594   -9.3949  -3.3113  -0.6840
 9L1  O38  O  OH1    0  -0.681    8.8115  -3.2639  -0.4260
 9L1  O39  O  O      0  -0.477   -3.5116  -1.5702   0.2673
 9L1  O9   O  OC    -1  -0.594  -10.4954   1.5097  -0.5290
 9L1  H1   H  HCR6   0   0.252   -6.6630   2.0130   0.1901
 9L1  H2   H  HCR6   0   0.229   -9.7193  -0.8580  -0.5907
 9L1  H3   H  HCH1   0   0.202    5.0458   2.0678  -0.6725
 9L1  H5   H  HCH2   0   0.228    2.8657   0.5243  -2.8947
 9L1  H6   H  HCH1   0   0.204    1.5169  -0.8515   0.1183
 9L1  H7   H  HCH2   0   0.222    3.0854   0.3574   2.5775
 9L1  H8   H  HCH2   0   0.206    3.4592  -0.9577   1.4827
 9L1  H12  H  HCH2   0   0.221    7.3278   2.1290  -2.0031
 9L1  H13  H  HCH2   0   0.221    7.6926   0.7737  -3.0462
 9L1  H14  H  HCH1   0   0.211    8.9537   0.7440  -0.8937
 9L1  H15  H  HCH1   0   0.202    3.6155  -0.5853  -0.9095
 9L1  H16  H  HCH1   0   0.206    5.6938  -0.7815   0.1545
 9L1  H17  H  HCH2   0   0.206    5.5975  -0.3565  -2.4165
 9L1  H18  H  HCH2   0   0.229    5.2469   1.2675  -2.9496
 9L1  H19  H  HCR6   0   0.264   -5.7065  -2.1661   0.0107
 9L1  H20  H  HCH2   0   0.219    0.5894   1.5379  -1.4731
 9L1  H21  H  HCH2   0   0.230    0.7845  -0.1196  -1.9906
 9L1  H22  H  HCH2   0   0.216    5.0904   1.5822   1.9618
 9L1  H23  H  HCH2   0   0.228    5.4922  -0.0353   2.4711
 9L1  H24  H  HCH1   0   0.208    0.0369   1.6950   0.8389
 9L1  H25  H  HCH2   0   0.217    9.0338   0.2610   1.5582
 9L1  H26  H  HCH2   0   0.230    7.5765   0.0589   2.4852
 9L1  H27  H  HCH3   0   0.227    7.1558   2.3607   1.7803
 9L1  H28  H  HCH3   0   0.223    8.5088   2.4286   0.6635
 9L1  H29  H  HCH3   0   0.229    6.8868   2.8219   0.1102
 9L1  H30  H  HCH2   0   0.245   -1.0970   0.0123  -0.6941
 9L1  H31  H  HCH2   0   0.221   -0.9517  -1.1743   0.5826
 9L1  H32  H  HCH3   0   0.231    1.1338   0.9193   2.8853
 9L1  H33  H  HCH3   0   0.233   -0.5354   0.4233   2.9834
 9L1  H34  H  HCH3   0   0.215    0.6992  -0.7534   2.5486
 9L1  H35  H  HCH2   0   0.218    7.0644  -1.6090  -1.3484
 9L1  H36  H  HCH2   0   0.228    8.5914  -1.3015  -2.1513
 9L1  H37  H  HCH2   0   0.230    8.6397  -2.1132   2.0489
 9L1  H38  H  HCH2   0   0.217    7.0872  -2.0765   1.2316
 9L1  H39  H  HCH2   0   0.274   -2.3546   0.3423   2.0677
 9L1  H40  H  HCH2   0   0.254   -2.4777   1.4736   0.7445
 9L1  H41  H  HCH1   0   0.178    9.7965  -1.4877  -0.0242
 9L1  H42  H  HNH1   0   0.410   -4.5988   1.3445   0.6234
 9L1  H44  H  HOH1   0   0.444    9.2475  -3.7324   0.2927
 9L1  C22  C  CH3    0  -0.688    2.6903   2.3249   0.7241
 9L1  H9   H  HCH3   0   0.232    3.6602   2.8225   0.7535
 9L1  H10  H  HCH3   0   0.231    2.0943   2.8324  -0.0365
 9L1  H11  H  HCH3   0   0.229    2.2115   2.5178   1.6862
 9L1  H4   H  HCH2   0   0.214    2.7815   2.0794  -2.0931

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
 9L1  O38  C36  single    1.416  0.020  1.416
 9L1  C36  C34  single    1.521  0.020  1.521
 9L1  C36  C33  single    1.517  0.020  1.517
 9L1  C34  C29  single    1.523  0.020  1.523
 9L1  C33  C28  single    1.533  0.020  1.533
 9L1  C29  C24  single    1.539  0.020  1.539
 9L1  C28  C26  single    1.528  0.020  1.528
 9L1  C28  C24  single    1.548  0.020  1.548
 9L1  C26  C19  single    1.524  0.020  1.524
 9L1  C24  C30  single    1.534  0.020  1.534
 9L1  C24  C18  single    1.550  0.020  1.550
 9L1  C19  C15  single    1.527  0.020  1.527
 9L1  C18  C15  single    1.541  0.020  1.541
 9L1  C18  C25  single    1.531  0.020  1.531
 9L1  C15  C14  single    1.521  0.020  1.521
 9L1  C25  C21  single    1.530  0.020  1.530
 9L1  C14  C17  single    1.523  0.020  1.523
 9L1  C14  C16  single    1.541  0.020  1.541
 9L1  C21  C16  single    1.529  0.020  1.529
 9L1  C17  C23  single    1.542  0.020  1.542
 9L1  C16  C20  single    1.550  0.020  1.550
 9L1  C16  C22  single    1.533  0.020  1.533
 9L1  C20  C23  single    1.554  0.020  1.554
 9L1  C20  C27  single    1.535  0.020  1.535
 9L1  C32  C27  single    1.527  0.020  1.527
 9L1  C27  C31  single    1.536  0.020  1.536
 9L1  C31  C35  single    1.524  0.020  1.524
 9L1  C35  C37  single    1.515  0.020  1.515
 9L1  O39  C37  double    1.220  0.020  1.220
 9L1  C37  N7   single    1.356  0.020  1.356
 9L1  N7   C3   single    1.403  0.020  1.403
 9L1  C3   C4   aromatic  1.395  0.020  1.395
 9L1  C3   C2   aromatic  1.393  0.020  1.393
 9L1  C4   C5   aromatic  1.387  0.020  1.387
 9L1  O10  C8   deloc     1.247  0.020  1.247
 9L1  C2   C1   aromatic  1.393  0.020  1.393
 9L1  C5   C8   single    1.525  0.020  1.525
 9L1  C5   C6   aromatic  1.392  0.020  1.392
 9L1  C8   O9   deloc     1.246  0.020  1.246
 9L1  C1   C6   aromatic  1.389  0.020  1.389
 9L1  C1   C11  single    1.526  0.020  1.526
 9L1  O12  C11  deloc     1.247  0.020  1.247
 9L1  C11  O13  deloc     1.246  0.020  1.246
 9L1  C4   H1   single    0.930  0.020  1.080
 9L1  C6   H2   single    0.930  0.020  1.080
 9L1  C15  H3   single    0.970  0.020  1.090
 9L1  C17  H4   single    0.970  0.020  1.090
 9L1  C17  H5   single    0.970  0.020  1.090
 9L1  C20  H6   single    0.970  0.020  1.090
 9L1  C21  H7   single    0.970  0.020  1.090
 9L1  C21  H8   single    0.970  0.020  1.090
 9L1  C22  H9   single    0.970  0.020  1.090
 9L1  C22  H10  single    0.970  0.020  1.090
 9L1  C22  H11  single    0.970  0.020  1.090
 9L1  C26  H12  single    0.970  0.020  1.090
 9L1  C26  H13  single    0.970  0.020  1.090
 9L1  C28  H14  single    0.970  0.020  1.090
 9L1  C14  H15  single    0.970  0.020  1.090
 9L1  C18  H16  single    0.970  0.020  1.090
 9L1  C19  H17  single    0.970  0.020  1.090
 9L1  C19  H18  single    0.970  0.020  1.090
 9L1  C2   H19  single    0.930  0.020  1.080
 9L1  C23  H20  single    0.970  0.020  1.090
 9L1  C23  H21  single    0.970  0.020  1.090
 9L1  C25  H22  single    0.970  0.020  1.090
 9L1  C25  H23  single    0.970  0.020  1.090
 9L1  C27  H24  single    0.970  0.020  1.090
 9L1  C29  H25  single    0.970  0.020  1.090
 9L1  C29  H26  single    0.970  0.020  1.090
 9L1  C30  H27  single    0.970  0.020  1.090
 9L1  C30  H28  single    0.970  0.020  1.090
 9L1  C30  H29  single    0.970  0.020  1.090
 9L1  C31  H30  single    0.970  0.020  1.090
 9L1  C31  H31  single    0.970  0.020  1.090
 9L1  C32  H32  single    0.970  0.020  1.090
 9L1  C32  H33  single    0.970  0.020  1.090
 9L1  C32  H34  single    0.970  0.020  1.090
 9L1  C33  H35  single    0.970  0.020  1.090
 9L1  C33  H36  single    0.970  0.020  1.090
 9L1  C34  H37  single    0.970  0.020  1.090
 9L1  C34  H38  single    0.970  0.020  1.090
 9L1  C35  H39  single    0.970  0.020  1.090
 9L1  C35  H40  single    0.970  0.020  1.090
 9L1  C36  H41  single    0.970  0.020  1.090
 9L1  N7   H42  single    0.860  0.020  1.020
 9L1  O38  H44  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
 9L1  H1   C4   C3   119.76  3.000
 9L1  H1   C4   C5   119.06  3.000
 9L1  C3   C4   C5   121.19  3.000
 9L1  C8   C5   C6   121.11  3.000
 9L1  C6   C5   C4   118.87  3.000
 9L1  C8   C5   C4   120.02  3.000
 9L1  H2   C6   C1   119.61  3.000
 9L1  H2   C6   C5   119.58  3.000
 9L1  C1   C6   C5   120.81  3.000
 9L1  O9   C8   O10  126.66  3.000
 9L1  O9   C8   C5   116.65  3.000
 9L1  O10  C8   C5   116.68  3.000
 9L1  H3   C15  C19  107.18  3.000
 9L1  H3   C15  C18  109.26  3.000
 9L1  C19  C15  C18  111.40  3.000
 9L1  H3   C15  C14  108.49  3.000
 9L1  C18  C15  C14  108.52  3.000
 9L1  C19  C15  C14  111.93  3.000
 9L1  H5   C17  H4   106.56  3.000
 9L1  H5   C17  C23  112.44  3.000
 9L1  H4   C17  C23  111.33  3.000
 9L1  H5   C17  C14  112.46  3.000
 9L1  H4   C17  C14  110.66  3.000
 9L1  C23  C17  C14  103.49  3.000
 9L1  H6   C20  C27  107.08  3.000
 9L1  H6   C20  C23  108.41  3.000
 9L1  C27  C20  C23  112.37  3.000
 9L1  H6   C20  C16  106.30  3.000
 9L1  C27  C20  C16  119.01  3.000
 9L1  C23  C20  C16  103.18  3.000
 9L1  H8   C21  H7   106.40  3.000
 9L1  H8   C21  C25  109.59  3.000
 9L1  H7   C21  C25  108.26  3.000
 9L1  H8   C21  C16  108.87  3.000
 9L1  H7   C21  C16  111.71  3.000
 9L1  C25  C21  C16  111.85  3.000
 9L1  C30  C24  C29  106.58  3.000
 9L1  C30  C24  C18  111.14  3.000
 9L1  C29  C24  C18  112.09  3.000
 9L1  C18  C24  C28  109.44  3.000
 9L1  C30  C24  C28  109.75  3.000
 9L1  C29  C24  C28  107.75  3.000
 9L1  H13  C26  H12  106.09  3.000
 9L1  H13  C26  C19  110.01  3.000
 9L1  H12  C26  C19  109.29  3.000
 9L1  H13  C26  C28  109.55  3.000
 9L1  H12  C26  C28  109.54  3.000
 9L1  C19  C26  C28  112.18  3.000
 9L1  H14  C28  C33  106.71  3.000
 9L1  H14  C28  C26  107.98  3.000
 9L1  C33  C28  C26  110.71  3.000
 9L1  H14  C28  C24  106.64  3.000
 9L1  C26  C28  C24  111.67  3.000
 9L1  C33  C28  C24  112.80  3.000
 9L1  C2   C1   C11  119.58  3.000
 9L1  C11  C1   C6   120.62  3.000
 9L1  C2   C1   C6   119.80  3.000
 9L1  O13  C11  O12  126.50  3.000
 9L1  O13  C11  C1   116.64  3.000
 9L1  O12  C11  C1   116.86  3.000
 9L1  H15  C14  C16  105.83  3.000
 9L1  H15  C14  C17  106.58  3.000
 9L1  C16  C14  C17  103.80  3.000
 9L1  H15  C14  C15  106.24  3.000
 9L1  C16  C14  C15  114.62  3.000
 9L1  C17  C14  C15  118.86  3.000
 9L1  C14  C16  C22  112.02  3.000
 9L1  C22  C16  C21  110.60  3.000
 9L1  C14  C16  C21  107.31  3.000
 9L1  C22  C16  C20  109.93  3.000
 9L1  C21  C16  C20  116.59  3.000
 9L1  C14  C16  C20   99.95  3.000
 9L1  H16  C18  C25  105.97  3.000
 9L1  H16  C18  C24  107.45  3.000
 9L1  C25  C18  C24  113.66  3.000
 9L1  H16  C18  C15  105.65  3.000
 9L1  C25  C18  C15  110.91  3.000
 9L1  C24  C18  C15  112.59  3.000
 9L1  H18  C19  H17  105.66  3.000
 9L1  H18  C19  C26  109.55  3.000
 9L1  H17  C19  C26  110.12  3.000
 9L1  H18  C19  C15  109.78  3.000
 9L1  H17  C19  C15  109.53  3.000
 9L1  C26  C19  C15  112.00  3.000
 9L1  H19  C2   C3   121.00  3.000
 9L1  H19  C2   C1   118.92  3.000
 9L1  C3   C2   C1   120.08  3.000
 9L1  H21  C23  H20  106.28  3.000
 9L1  H21  C23  C20  111.15  3.000
 9L1  H20  C23  C20  110.16  3.000
 9L1  H21  C23  C17  111.17  3.000
 9L1  H20  C23  C17  111.09  3.000
 9L1  C20  C23  C17  107.05  3.000
 9L1  H23  C25  H22  105.69  3.000
 9L1  H23  C25  C18  109.85  3.000
 9L1  H22  C25  C18  110.08  3.000
 9L1  H23  C25  C21  108.19  3.000
 9L1  H22  C25  C21  109.25  3.000
 9L1  C18  C25  C21  113.46  3.000
 9L1  H24  C27  C32  108.40  3.000
 9L1  H24  C27  C31  108.04  3.000
 9L1  C32  C27  C31  110.13  3.000
 9L1  H24  C27  C20  107.68  3.000
 9L1  C31  C27  C20  109.55  3.000
 9L1  C32  C27  C20  112.90  3.000
 9L1  H26  C29  H25  105.19  3.000
 9L1  H26  C29  C34  110.17  3.000
 9L1  H25  C29  C34  108.28  3.000
 9L1  H26  C29  C24  110.69  3.000
 9L1  H25  C29  C24  107.74  3.000
 9L1  C34  C29  C24  114.31  3.000
 9L1  N7   C3   C2   124.41  3.000
 9L1  C2   C3   C4   119.25  3.000
 9L1  N7   C3   C4   116.34  3.000
 9L1  H29  C30  H28  107.36  3.000
 9L1  H29  C30  H27  107.06  3.000
 9L1  H28  C30  H27  107.02  3.000
 9L1  H29  C30  C24  113.67  3.000
 9L1  H28  C30  C24  110.40  3.000
 9L1  H27  C30  C24  111.04  3.000
 9L1  H31  C31  H30  106.31  3.000
 9L1  H31  C31  C35  109.84  3.000
 9L1  H30  C31  C35  107.91  3.000
 9L1  H31  C31  C27  108.80  3.000
 9L1  H30  C31  C27  109.88  3.000
 9L1  C35  C31  C27  113.83  3.000
 9L1  H34  C32  H33  107.47  3.000
 9L1  H34  C32  H32  107.67  3.000
 9L1  H33  C32  H32  106.37  3.000
 9L1  H34  C32  C27  110.96  3.000
 9L1  H33  C32  C27  111.90  3.000
 9L1  H32  C32  C27  112.20  3.000
 9L1  H36  C33  H35  106.32  3.000
 9L1  H36  C33  C36  109.56  3.000
 9L1  H35  C33  C36  108.76  3.000
 9L1  H36  C33  C28  108.53  3.000
 9L1  H35  C33  C28  110.89  3.000
 9L1  C36  C33  C28  112.58  3.000
 9L1  H38  C34  H37  106.56  3.000
 9L1  H38  C34  C36  109.61  3.000
 9L1  H37  C34  C36  110.07  3.000
 9L1  H38  C34  C29  111.07  3.000
 9L1  H37  C34  C29  109.49  3.000
 9L1  C36  C34  C29  109.97  3.000
 9L1  H40  C35  H39  105.79  3.000
 9L1  H40  C35  C37  110.72  3.000
 9L1  H39  C35  C37  106.04  3.000
 9L1  H40  C35  C31  109.88  3.000
 9L1  H39  C35  C31  110.98  3.000
 9L1  C37  C35  C31  113.12  3.000
 9L1  H41  C36  O38  110.00  3.000
 9L1  H41  C36  C34  107.61  3.000
 9L1  O38  C36  C34  112.65  3.000
 9L1  H41  C36  C33  108.17  3.000
 9L1  C34  C36  C33  110.33  3.000
 9L1  O38  C36  C33  108.00  3.000
 9L1  O39  C37  N7   123.90  3.000
 9L1  N7   C37  C35  113.80  3.000
 9L1  O39  C37  C35  122.29  3.000
 9L1  H42  N7   C37  115.64  3.000
 9L1  H42  N7   C3   114.36  3.000
 9L1  C37  N7   C3   129.99  3.000
 9L1  H44  O38  C36  108.06  3.000
 9L1  H11  C22  H10  107.00  3.000
 9L1  H11  C22  H9   106.60  3.000
 9L1  H10  C22  H9   107.00  3.000
 9L1  H11  C22  C16  110.85  3.000
 9L1  H10  C22  C16  112.26  3.000
 9L1  H9   C22  C16  112.77  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
 9L1  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 9L1  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 9L1  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 9L1  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 9L1  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 9L1  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 9L1  CONST_07  N7   C3   C4   C5    180.00   0.0  0
 9L1  CONST_08  C11  C1   C6   C5    180.00   0.0  0
 9L1  CONST_09  C3   C4   C5   C8    180.00   0.0  0
 9L1  CONST_10  C1   C6   C5   C8    180.00   0.0  0
 9L1  CONST_11  N7   C3   C2   C1    180.00   0.0  0
 9L1  CONST_12  C3   C2   C1   C11   180.00   0.0  0
 9L1  CONST_13  H19  C2   C3   C4    180.00   0.0  0
 9L1  CONST_14  H2   C6   C5   C4    180.00   0.0  0
 9L1  CONST_15  H1   C4   C5   C6    180.00   0.0  0
 9L1  CONST_16  C37  N7   C3   C4    180.00   0.0  0
 9L1  CONST_17  C37  N7   C3   C2      0.00   0.0  0
 9L1  CONST_18  H42  N7   C3   C4      0.00   0.0  0
 9L1  CONST_19  C35  C37  N7   C3    180.00   0.0  0
 9L1  CONST_20  O39  C37  N7   C3      0.00   0.0  0
 9L1  Var_01    C28  C26  C19  C15    54.31  30.0  1
 9L1  Var_02    C14  C17  C23  C20     9.92  30.0  1
 9L1  Var_03    C36  C34  C29  C24    58.27  30.0  1
 9L1  Var_04    C18  C25  C21  C16   -54.78  30.0  1
 9L1  Var_05    O10  C8   C5   C4      0.71  30.0  2
 9L1  Var_06    O12  C11  C1   C6    177.96  30.0  2
 9L1  Var_07    C37  C35  C31  C27  -175.43  30.0  3
 9L1  Var_08    O39  C37  C35  C31    32.62  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
 9L1  chir_01  C15  C19  C18  C14  positiv
 9L1  chir_02  C20  C16  C23  C27  positiv
 9L1  chir_03  C24  C28  C29  C18  positiv
 9L1  chir_04  C28  C33  C26  C24  negativ
 9L1  chir_05  C14  C15  C17  C16  positiv
 9L1  chir_06  C16  C20  C21  C14  negativ
 9L1  chir_07  C18  C25  C15  C24  negativ
 9L1  chir_08  C27  C20  C32  C31  positiv
 9L1  chir_09  C36  O38  C34  C33  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
 9L1  plan-1  C4   0.020
 9L1  plan-1  C5   0.020
 9L1  plan-1  C6   0.020
 9L1  plan-1  C8   0.020
 9L1  plan-1  C1   0.020
 9L1  plan-1  C11  0.020
 9L1  plan-1  C2   0.020
 9L1  plan-1  C3   0.020
 9L1  plan-1  N7   0.020
 9L1  plan-1  H1   0.020
 9L1  plan-1  H2   0.020
 9L1  plan-1  H19  0.020
 9L1  plan-2  C3   0.020
 9L1  plan-2  C35  0.020
 9L1  plan-2  C37  0.020
 9L1  plan-2  N7   0.020
 9L1  plan-2  O39  0.020
 9L1  plan-2  H42  0.020
 9L1  plan-3  C5   0.020
 9L1  plan-3  C8   0.020
 9L1  plan-3  O10  0.020
 9L1  plan-3  O9   0.020
 9L1  plan-4  C1   0.020
 9L1  plan-4  C11  0.020
 9L1  plan-4  O12  0.020
 9L1  plan-4  O13  0.020

