# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 22 23:34:28 2020
#   Inital geometry file: a 194 line input string
#   Ligand name: 13-cyclohexyl-3-methoxy-17,22-dimethyl-7H-10,6-(methanoiminothioiminobutanoiminomethano)indolo[2,1-a][2]benzazepine-14,23-dione 16,16-dioxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2c(C=C3Cn4c5cc(ccc5c(C6CCCCC6)c24)C(=O)N[S](=O)(=O)N(C)CCCCN(C)C3=O)c1
#
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
 0LN  0LN  '13-cyclohexyl-3-methoxy-17,22-dimethyl-7H-10,6-(methanoiminothioiminobutanoiminomethano)indolo[2,1-a][2]benzazepine-14,23-dione 16,16-dioxide'  ligand  80  42  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0LN
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
 0LN  O36  O  O     0  -0.490  -0.9754  -3.9482   0.6737
 0LN  C34  C  C     0   0.506  -0.5821  -3.1213  -0.1419
 0LN  N35  N  NT    0  -0.436  -1.2115  -2.8544  -1.3006
 0LN  C38  C  CH3   0  -0.528  -0.8631  -1.7672  -2.1922
 0LN  C37  C  CH2   0  -0.312  -2.3748  -3.6411  -1.6874
 0LN  C39  C  CH2   0  -0.456  -3.6832  -2.8583  -1.7307
 0LN  C40  C  CH2   0  -0.441  -4.0245  -2.1220  -0.4384
 0LN  C41  C  CH2   0  -0.296  -5.4604  -1.6096  -0.5068
 0LN  N31  N  N     0  -0.579  -5.9157  -0.8098   0.6333
 0LN  C42  C  CH3   0  -0.533  -5.9308  -1.4680   1.9339
 0LN  S30  S  S     0   1.536  -5.8255   0.8119   0.5539
 0LN  O32  O  OS    0  -0.633  -6.1498   1.2361  -0.7871
 0LN  O33  O  OS    0  -0.635  -6.5433   1.3683   1.6793
 0LN  N29  N  NC1   0  -0.868  -4.1786   1.1066   0.7718
 0LN  C27  C  C     0   0.578  -3.4973   2.1992   0.2656
 0LN  O28  O  O     0  -0.425  -4.0747   3.1282  -0.2544
 0LN  C1   C  C     0  -0.070  -2.0202   2.1160   0.3542
 0LN  C19  C  C     0  -0.056   0.6514  -2.3564   0.2166
 0LN  C20  C  CH2   0  -0.424   0.5279  -1.4181   1.3856
 0LN  N9   N  NR5   0  -0.585   0.8741  -0.0879   0.9583
 0LN  C5   C  CR5   0   0.406   0.0165   0.9312   0.6803
 0LN  C6   C  C1    0  -0.349  -1.3663   0.9548   0.7433
 0LN  C18  C  C1    0  -0.289   1.8414  -2.5708  -0.3475
 0LN  C17  C  CR6   0   0.131   3.1052  -1.9972   0.1371
 0LN  C24  C  CR16  0  -0.402   4.2275  -2.8144   0.0616
 0LN  C23  C  CR6   0   0.404   5.4678  -2.4037   0.5438
 0LN  O25  O  O2    0  -0.467   6.4743  -3.2826   0.4228
 0LN  C26  C  CH3   0  -0.439   7.7662  -2.8983   0.8558
 0LN  C22  C  CR16  0  -0.382   5.5870  -1.1407   1.1201
 0LN  C21  C  CR16  0  -0.296   4.4795  -0.3108   1.1677
 0LN  C16  C  CR6   0  -0.010   3.2362  -0.6928   0.6688
 0LN  C8   C  CR5   0   0.293   2.1480   0.2843   0.6112
 0LN  C7   C  CR5   0   0.058   2.1460   1.5910   0.1602
 0LN  C4   C  CR5   0   0.075   0.7837   2.0193   0.2065
 0LN  C3   C  C1    0  -0.386   0.1016   3.1957  -0.1424
 0LN  C2   C  C1    0  -0.271  -1.2720   3.2339  -0.0686
 0LN  C10  C  CH1   0  -0.391   3.3154   2.3866  -0.3335
 0LN  C15  C  CH2   0  -0.411   3.1391   2.8628  -1.7823
 0LN  C14  C  CH2   0  -0.436   4.3491   3.6645  -2.2531
 0LN  C13  C  CH2   0  -0.429   4.6300   4.8422  -1.3257
 0LN  C12  C  CH2   0  -0.434   4.8259   4.3716   0.1116
 0LN  C11  C  CH2   0  -0.419   3.6255   3.5664   0.5981
 0LN  H1   H  HCH3  0   0.244  -1.6233  -0.9833  -2.1735
 0LN  H2   H  HCH3  0   0.267   0.0837  -1.3160  -1.9155
 0LN  H3   H  HCH3  0   0.253  -0.7767  -2.1362  -3.2145
 0LN  H4   H  HCH2  0   0.258  -2.1810  -4.0654  -2.6766
 0LN  H5   H  HCH2  0   0.263  -2.4674  -4.4699  -0.9904
 0LN  H6   H  HCH2  0   0.239  -3.6811  -2.1506  -2.5643
 0LN  H7   H  HCH2  0   0.248  -4.4691  -3.5846  -1.9578
 0LN  H8   H  HCH2  0   0.242  -3.8951  -2.7926   0.4154
 0LN  H9   H  HCH2  0   0.216  -3.3305  -1.2887  -0.3052
 0LN  H10  H  HCH2  0   0.272  -5.6069  -1.0340  -1.4194
 0LN  H11  H  HCH2  0   0.267  -6.1430  -2.4602  -0.5685
 0LN  H12  H  HCH3  0   0.243  -4.9325  -1.6050   2.3551
 0LN  H13  H  HCH3  0   0.277  -6.5418  -0.9162   2.6413
 0LN  H14  H  HCH3  0   0.268  -6.3800  -2.4507   1.8000
 0LN  H15  H  HNC1  0   0.442  -3.7522   0.5670   1.5140
 0LN  H16  H  HCH2  0   0.293  -0.4766  -1.4083   1.8040
 0LN  H17  H  HCH2  0   0.305   1.1962  -1.7178   2.1970
 0LN  H18  H  H     0   0.228  -1.8954   0.0650   1.0580
 0LN  H19  H  H     0   0.276   1.9207  -3.2711  -1.1728
 0LN  H20  H  HCR6  0   0.269   4.1360  -3.8039  -0.3716
 0LN  H21  H  HCH3  0   0.232   8.1251  -2.0130   0.3252
 0LN  H22  H  HCH3  0   0.232   7.7957  -2.7045   1.9308
 0LN  H23  H  HCH3  0   0.263   8.4260  -3.7325   0.6323
 0LN  H24  H  HCR6  0   0.288   6.5230  -0.7853   1.5278
 0LN  H25  H  HCR6  0   0.268   4.5892   0.6652   1.6226
 0LN  H26  H  H     0   0.243   0.6335   4.0706  -0.4901
 0LN  H27  H  H     0   0.257  -1.7916   4.1349  -0.3630
 0LN  H28  H  HCH1  0   0.233   4.1954   1.7348  -0.3322
 0LN  H29  H  HCH2  0   0.231   2.9805   1.9989  -2.4325
 0LN  H30  H  HCH2  0   0.213   2.2448   3.4868  -1.8697
 0LN  H31  H  HCH2  0   0.210   5.2283   3.0114  -2.2867
 0LN  H32  H  HCH2  0   0.228   4.1865   4.0161  -3.2749
 0LN  H33  H  HCH2  0   0.227   5.5100   5.3919  -1.6683
 0LN  H34  H  HCH2  0   0.209   3.7883   5.5422  -1.3666
 0LN  H35  H  HCH2  0   0.210   5.7274   3.7507   0.1688
 0LN  H36  H  HCH2  0   0.228   4.9940   5.2242   0.7738
 0LN  H37  H  HCH2  0   0.217   2.7524   4.2254   0.6621
 0LN  H38  H  HCH2  0   0.230   3.8033   3.1943   1.6111

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
 0LN  C42  N31  single    1.458  0.020  1.458
 0LN  C38  N35  single    1.449  0.020  1.449
 0LN  C40  C41  single    1.526  0.020  1.526
 0LN  C40  C39  single    1.526  0.020  1.526
 0LN  N31  C41  single    1.465  0.020  1.465
 0LN  N31  S30  single    1.626  0.020  1.626
 0LN  C39  C37  single    1.525  0.020  1.525
 0LN  N35  C37  single    1.457  0.020  1.457
 0LN  N35  C34  single    1.345  0.020  1.345
 0LN  S30  O33  double    1.446  0.020  1.446
 0LN  S30  O32  double    1.443  0.020  1.443
 0LN  S30  N29  single    1.687  0.020  1.687
 0LN  O36  C34  double    1.226  0.020  1.226
 0LN  C34  C19  single    1.495  0.020  1.495
 0LN  N29  C27  single    1.384  0.020  1.384
 0LN  O28  C27  double    1.211  0.020  1.211
 0LN  C27  C1   single    1.482  0.020  1.482
 0LN  C19  C18  double    1.334  0.020  1.334
 0LN  C19  C20  single    1.504  0.020  1.504
 0LN  C18  C17  single    1.470  0.020  1.470
 0LN  C6   C1   aromatic  1.388  0.020  1.388
 0LN  C6   C5   aromatic  1.385  0.020  1.385
 0LN  C1   C2   aromatic  1.410  0.020  1.410
 0LN  C20  N9   single    1.439  0.020  1.439
 0LN  C5   N9   aromatic  1.361  0.020  1.361
 0LN  C5   C4   aromatic  1.413  0.020  1.413
 0LN  N9   C8   aromatic  1.372  0.020  1.372
 0LN  C2   C3   aromatic  1.376  0.020  1.376
 0LN  C17  C24  single    1.390  0.020  1.390
 0LN  C17  C16  aromatic  1.415  0.020  1.415
 0LN  C24  C23  aromatic  1.393  0.020  1.393
 0LN  C4   C3   aromatic  1.404  0.020  1.404
 0LN  C4   C7   aromatic  1.429  0.020  1.429
 0LN  C8   C16  aromatic  1.464  0.020  1.464
 0LN  C8   C7   aromatic  1.382  0.020  1.382
 0LN  C16  C21  single    1.393  0.020  1.393
 0LN  C7   C10  single    1.498  0.020  1.498
 0LN  C11  C10  single    1.535  0.020  1.535
 0LN  C11  C12  single    1.525  0.020  1.525
 0LN  C23  O25  single    1.342  0.020  1.342
 0LN  C23  C22  aromatic  1.393  0.020  1.393
 0LN  O25  C26  single    1.416  0.020  1.416
 0LN  C10  C15  single    1.535  0.020  1.535
 0LN  C21  C22  aromatic  1.385  0.020  1.385
 0LN  C12  C13  single    1.525  0.020  1.525
 0LN  C15  C14  single    1.526  0.020  1.526
 0LN  C13  C14  single    1.525  0.020  1.525
 0LN  C38  H1   single    0.970  0.020  1.090
 0LN  C38  H2   single    0.970  0.020  1.090
 0LN  C38  H3   single    0.970  0.020  1.090
 0LN  C37  H4   single    0.970  0.020  1.090
 0LN  C37  H5   single    0.970  0.020  1.090
 0LN  C39  H6   single    0.970  0.020  1.090
 0LN  C39  H7   single    0.970  0.020  1.090
 0LN  C40  H8   single    0.970  0.020  1.090
 0LN  C40  H9   single    0.970  0.020  1.090
 0LN  C41  H10  single    0.970  0.020  1.090
 0LN  C41  H11  single    0.970  0.020  1.090
 0LN  C42  H12  single    0.970  0.020  1.090
 0LN  C42  H13  single    0.970  0.020  1.090
 0LN  C42  H14  single    0.970  0.020  1.090
 0LN  N29  H15  single    0.860  0.020  1.020
 0LN  C20  H16  single    0.970  0.020  1.090
 0LN  C20  H17  single    0.970  0.020  1.090
 0LN  C6   H18  single    0.930  0.020  1.080
 0LN  C18  H19  single    0.930  0.020  1.080
 0LN  C24  H20  single    0.930  0.020  1.080
 0LN  C26  H21  single    0.970  0.020  1.090
 0LN  C26  H22  single    0.970  0.020  1.090
 0LN  C26  H23  single    0.970  0.020  1.090
 0LN  C22  H24  single    0.930  0.020  1.080
 0LN  C21  H25  single    0.930  0.020  1.080
 0LN  C3   H26  single    0.930  0.020  1.080
 0LN  C2   H27  single    0.930  0.020  1.080
 0LN  C10  H28  single    0.970  0.020  1.090
 0LN  C15  H29  single    0.970  0.020  1.090
 0LN  C15  H30  single    0.970  0.020  1.090
 0LN  C14  H31  single    0.970  0.020  1.090
 0LN  C14  H32  single    0.970  0.020  1.090
 0LN  C13  H33  single    0.970  0.020  1.090
 0LN  C13  H34  single    0.970  0.020  1.090
 0LN  C12  H35  single    0.970  0.020  1.090
 0LN  C12  H36  single    0.970  0.020  1.090
 0LN  C11  H37  single    0.970  0.020  1.090
 0LN  C11  H38  single    0.970  0.020  1.090

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
 0LN  C19  C34  N35  119.41  3.000
 0LN  C19  C34  O36  116.75  3.000
 0LN  N35  C34  O36  123.82  3.000
 0LN  C37  N35  C38  115.72  3.000
 0LN  C37  N35  C34  119.68  3.000
 0LN  C38  N35  C34  124.50  3.000
 0LN  H3   C38  H2   108.11  3.000
 0LN  H3   C38  H1   108.30  3.000
 0LN  H2   C38  H1   107.74  3.000
 0LN  H3   C38  N35  110.01  3.000
 0LN  H2   C38  N35  111.42  3.000
 0LN  H1   C38  N35  111.15  3.000
 0LN  H5   C37  H4   107.42  3.000
 0LN  H5   C37  C39  109.66  3.000
 0LN  H4   C37  C39  108.99  3.000
 0LN  H5   C37  N35  108.04  3.000
 0LN  H4   C37  N35  107.95  3.000
 0LN  C39  C37  N35  114.54  3.000
 0LN  H7   C39  H6   105.83  3.000
 0LN  H7   C39  C40  109.60  3.000
 0LN  H6   C39  C40  109.49  3.000
 0LN  H7   C39  C37  106.34  3.000
 0LN  H6   C39  C37  110.62  3.000
 0LN  C40  C39  C37  114.55  3.000
 0LN  H9   C40  H8   107.30  3.000
 0LN  H9   C40  C41  110.31  3.000
 0LN  H8   C40  C41  110.62  3.000
 0LN  H9   C40  C39  109.22  3.000
 0LN  H8   C40  C39  109.81  3.000
 0LN  C41  C40  C39  109.54  3.000
 0LN  H11  C41  H10  106.27  3.000
 0LN  H11  C41  N31  105.95  3.000
 0LN  H10  C41  N31  108.77  3.000
 0LN  H11  C41  C40  109.21  3.000
 0LN  H10  C41  C40  109.97  3.000
 0LN  N31  C41  C40  116.15  3.000
 0LN  S30  N31  C42  119.64  3.000
 0LN  S30  N31  C41  119.29  3.000
 0LN  C42  N31  C41  116.80  3.000
 0LN  H14  C42  H13  107.87  3.000
 0LN  H14  C42  H12  108.14  3.000
 0LN  H13  C42  H12  109.08  3.000
 0LN  H14  C42  N31  107.59  3.000
 0LN  H13  C42  N31  110.96  3.000
 0LN  H12  C42  N31  113.03  3.000
 0LN  N29  S30  O33  108.47  3.000
 0LN  N29  S30  O32  106.73  3.000
 0LN  O33  S30  O32  119.90  3.000
 0LN  N29  S30  N31  102.83  3.000
 0LN  O32  S30  N31  109.03  3.000
 0LN  O33  S30  N31  108.55  3.000
 0LN  H15  N29  C27  118.81  3.000
 0LN  H15  N29  S30  114.39  3.000
 0LN  C27  N29  S30  124.85  3.000
 0LN  C1   C27  O28  122.95  3.000
 0LN  C1   C27  N29  115.13  3.000
 0LN  O28  C27  N29  121.87  3.000
 0LN  C2   C1   C6   119.82  3.000
 0LN  C2   C1   C27  117.80  3.000
 0LN  C6   C1   C27  122.21  3.000
 0LN  C18  C19  C20  120.14  3.000
 0LN  C20  C19  C34  115.97  3.000
 0LN  C18  C19  C34  123.52  3.000
 0LN  H17  C20  H16  106.35  3.000
 0LN  H17  C20  N9   109.07  3.000
 0LN  H16  C20  N9   109.14  3.000
 0LN  H17  C20  C19  110.83  3.000
 0LN  H16  C20  C19  112.35  3.000
 0LN  N9   C20  C19  109.03  3.000
 0LN  C8   N9   C5   109.29  3.000
 0LN  C8   N9   C20  123.31  3.000
 0LN  C5   N9   C20  126.96  3.000
 0LN  C4   C5   C6   122.98  3.000
 0LN  C4   C5   N9   107.64  3.000
 0LN  C6   C5   N9   129.27  3.000
 0LN  H18  C6   C5   119.18  3.000
 0LN  H18  C6   C1   122.62  3.000
 0LN  C5   C6   C1   118.16  3.000
 0LN  H19  C18  C17  116.08  3.000
 0LN  H19  C18  C19  119.36  3.000
 0LN  C17  C18  C19  124.38  3.000
 0LN  C16  C17  C24  119.18  3.000
 0LN  C16  C17  C18  124.28  3.000
 0LN  C24  C17  C18  116.53  3.000
 0LN  H20  C24  C23  118.86  3.000
 0LN  H20  C24  C17  119.35  3.000
 0LN  C23  C24  C17  121.78  3.000
 0LN  C22  C23  O25  124.54  3.000
 0LN  C22  C23  C24  119.12  3.000
 0LN  O25  C23  C24  116.34  3.000
 0LN  C26  O25  C23  118.63  3.000
 0LN  H23  C26  H22  108.79  3.000
 0LN  H23  C26  H21  108.82  3.000
 0LN  H22  C26  H21  108.97  3.000
 0LN  H23  C26  O25  106.42  3.000
 0LN  H22  C26  O25  111.94  3.000
 0LN  H21  C26  O25  111.79  3.000
 0LN  H24  C22  C21  118.85  3.000
 0LN  H24  C22  C23  121.87  3.000
 0LN  C21  C22  C23  119.28  3.000
 0LN  H25  C21  C16  119.23  3.000
 0LN  H25  C21  C22  118.28  3.000
 0LN  C16  C21  C22  122.49  3.000
 0LN  C8   C16  C21  119.64  3.000
 0LN  C21  C16  C17  118.04  3.000
 0LN  C8   C16  C17  122.13  3.000
 0LN  C7   C8   C16  130.16  3.000
 0LN  C7   C8   N9   109.74  3.000
 0LN  C16  C8   N9   119.96  3.000
 0LN  C10  C7   C4   126.57  3.000
 0LN  C10  C7   C8   127.47  3.000
 0LN  C4   C7   C8   105.91  3.000
 0LN  C3   C4   C7   134.94  3.000
 0LN  C7   C4   C5   107.32  3.000
 0LN  C3   C4   C5   117.70  3.000
 0LN  H26  C3   C2   119.07  3.000
 0LN  H26  C3   C4   121.26  3.000
 0LN  C2   C3   C4   119.66  3.000
 0LN  H27  C2   C3   119.23  3.000
 0LN  H27  C2   C1   119.17  3.000
 0LN  C3   C2   C1   121.58  3.000
 0LN  H28  C10  C11  107.12  3.000
 0LN  H28  C10  C15  106.14  3.000
 0LN  C11  C10  C15  110.95  3.000
 0LN  H28  C10  C7   108.11  3.000
 0LN  C15  C10  C7   112.71  3.000
 0LN  C11  C10  C7   111.46  3.000
 0LN  H30  C15  H29  106.55  3.000
 0LN  H30  C15  C14  108.90  3.000
 0LN  H29  C15  C14  110.29  3.000
 0LN  H30  C15  C10  110.26  3.000
 0LN  H29  C15  C10  109.45  3.000
 0LN  C14  C15  C10  111.29  3.000
 0LN  H32  C14  H31  106.41  3.000
 0LN  H32  C14  C13  110.34  3.000
 0LN  H31  C14  C13  109.33  3.000
 0LN  H32  C14  C15  109.85  3.000
 0LN  H31  C14  C15  109.43  3.000
 0LN  C13  C14  C15  111.36  3.000
 0LN  H34  C13  H33  106.59  3.000
 0LN  H34  C13  C12  109.33  3.000
 0LN  H33  C13  C12  110.32  3.000
 0LN  H34  C13  C14  109.22  3.000
 0LN  H33  C13  C14  110.26  3.000
 0LN  C12  C13  C14  111.01  3.000
 0LN  H36  C12  H35  106.49  3.000
 0LN  H36  C12  C11  109.86  3.000
 0LN  H35  C12  C11  109.37  3.000
 0LN  H36  C12  C13  110.50  3.000
 0LN  H35  C12  C13  109.24  3.000
 0LN  C11  C12  C13  111.25  3.000
 0LN  H38  C11  H37  106.27  3.000
 0LN  H38  C11  C12  110.31  3.000
 0LN  H37  C11  C12  109.17  3.000
 0LN  H38  C11  C10  109.48  3.000
 0LN  H37  C11  C10  109.68  3.000
 0LN  C12  C11  C10  111.79  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
 0LN  CONST_01  N9   C5   C6   C1    180.00   0.0  0
 0LN  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 0LN  CONST_03  C4   C3   C2   C1      0.00   0.0  0
 0LN  CONST_04  C3   C4   C5   N9    180.00   0.0  0
 0LN  CONST_05  C7   C4   C5   N9      0.00   0.0  0
 0LN  CONST_06  C2   C1   C6   C5      0.00   0.0  0
 0LN  CONST_07  C2   C3   C4   C5      0.00   0.0  0
 0LN  CONST_08  C8   C7   C4   C5      0.00   0.0  0
 0LN  CONST_09  C3   C2   C1   C6      0.00   0.0  0
 0LN  CONST_10  C3   C4   C5   C6      0.00   0.0  0
 0LN  CONST_11  C7   C4   C5   C6    180.00   0.0  0
 0LN  CONST_12  C22  C23  C24  C17     0.00   0.0  0
 0LN  CONST_13  C21  C22  C23  C24     0.00   0.0  0
 0LN  CONST_14  C16  C21  C22  C23     0.00   0.0  0
 0LN  CONST_15  C3   C4   C7   C8    180.00   0.0  0
 0LN  CONST_16  C2   C3   C4   C7    180.00   0.0  0
 0LN  CONST_17  C10  C7   C4   C5    180.00   0.0  0
 0LN  CONST_18  C10  C7   C4   C3      0.00   0.0  0
 0LN  CONST_19  C19  C34  N35  C37   180.00   0.0  0
 0LN  CONST_20  C1   C27  N29  S30   180.00   0.0  0
 0LN  CONST_21  O25  C23  C24  C17   180.00   0.0  0
 0LN  CONST_22  C21  C22  C23  O25   180.00   0.0  0
 0LN  CONST_23  C37  N35  C34  O36     0.00   0.0  0
 0LN  CONST_24  C19  C34  N35  C38     0.00   0.0  0
 0LN  CONST_25  O28  C27  N29  S30     0.00   0.0  0
 0LN  CONST_26  H18  C6   C1   C27     0.00   0.0  0
 0LN  CONST_27  H27  C2   C1   C27     0.00   0.0  0
 0LN  CONST_28  H26  C3   C2   C1    180.00   0.0  0
 0LN  CONST_29  H24  C22  C23  C24   180.00   0.0  0
 0LN  CONST_30  H25  C21  C22  C23   180.00   0.0  0
 0LN  CONST_31  H20  C24  C23  C22   180.00   0.0  0
 0LN  CONST_33  C38  N35  C34  O36   180.00   0.0  0
 0LN  Var_01    C39  C37  N35  C34   114.03  30.0  1
 0LN  Var_02    C40  C39  C37  N35   -54.59  30.0  1
 0LN  Var_03    C41  C40  C39  C37  -169.08  30.0  1
 0LN  Var_04    N31  C41  C40  C39  -176.58  30.0  1
 0LN  Var_05    S30  N31  C41  C40    95.07  30.0  1
 0LN  Var_06    N29  S30  N31  C41   -75.28  30.0  1
 0LN  Var_07    C27  N29  S30  N31   151.90  30.0  1
 0LN  Var_08    C6   C1   C27  N29     8.54  30.0  1
 0LN  Var_09    C13  C12  C11  C10    55.08  30.0  1
 0LN  Var_10    C13  C14  C15  C10   -55.80  30.0  1
 0LN  Var_11    C12  C13  C14  C15    56.36  30.0  1
 0LN  Var_12    C11  C12  C13  C14   -55.83  30.0  1
 0LN  Var_13    C22  C23  O25  C26    -2.68  30.0  1
 0LN  Var_14    H1   C38  N35  C34  -108.90  30.0  3
 0LN  Var_15    H12  C42  N31  C41    73.82  30.0  3
 0LN  Var_16    H21  C26  O25  C23   -59.11  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
 0LN  chir_01  C10  C7  C11  C15  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
 0LN  plan-1  C27  0.020
 0LN  plan-1  C1   0.020
 0LN  plan-1  C20  0.020
 0LN  plan-1  N9   0.020
 0LN  plan-1  C5   0.020
 0LN  plan-1  C6   0.020
 0LN  plan-1  C16  0.020
 0LN  plan-1  C8   0.020
 0LN  plan-1  C7   0.020
 0LN  plan-1  C4   0.020
 0LN  plan-1  C3   0.020
 0LN  plan-1  C2   0.020
 0LN  plan-1  C10  0.020
 0LN  plan-1  H18  0.020
 0LN  plan-1  H26  0.020
 0LN  plan-1  H27  0.020
 0LN  plan-2  C18  0.020
 0LN  plan-2  C17  0.020
 0LN  plan-2  C24  0.020
 0LN  plan-2  C23  0.020
 0LN  plan-2  O25  0.020
 0LN  plan-2  C22  0.020
 0LN  plan-2  C21  0.020
 0LN  plan-2  C16  0.020
 0LN  plan-2  C8   0.020
 0LN  plan-2  H20  0.020
 0LN  plan-2  H24  0.020
 0LN  plan-2  H25  0.020
 0LN  plan-3  O36  0.020
 0LN  plan-3  C34  0.020
 0LN  plan-3  N35  0.020
 0LN  plan-3  C38  0.020
 0LN  plan-3  C37  0.020
 0LN  plan-3  C19  0.020
 0LN  plan-4  S30  0.020
 0LN  plan-4  N29  0.020
 0LN  plan-4  C27  0.020
 0LN  plan-4  O28  0.020
 0LN  plan-4  C1   0.020
 0LN  plan-4  H15  0.020

