# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 18 16:02:19 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: methyl [(11S)-11-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-6-fluoro-2-oxo-1,3,4,10,11,13-hexahydro-2H-5,9:15,12-di(azeno)-1,13-benzodiazacycloheptadecin-18-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)Nc1ccc2c(NC(=O)CCc3nc(C[C@H](NC(=O)/C=C/c4cc(Cl)ccc4n5cnnn5)c6[nH]cc2n6)ccc3F)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
 9ZM  9ZM  'methyl [(11S)-11-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-6-fluoro-2-oxo-1,3,4,10,11,13-hexahydro-2H-5,9:15,12-di(azeno)-1,13-benzodiazacycloheptadecin-18-yl]carbamate'  ligand  73  47  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9ZM
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
 9ZM  N14  N   N     0  -0.325   4.1754  -5.2325   2.3438
 9ZM  C13  C   CR15  0   0.152   5.0706  -4.6138   1.6235
 9ZM  C18  C   CH1   0  -0.198   0.7418   2.4203   2.5132
 9ZM  C19  C   CH2   0  -0.500   0.7378   3.9456   2.2960
 9ZM  C20  C   CR5   0   0.472  -0.6305   1.8161   2.4405
 9ZM  C22  C   CR15  0  -0.105  -2.6468   1.2406   3.0799
 9ZM  C23  C   CR5   0   0.117  -2.3722   0.7332   1.8416
 9ZM  C11  C   CR16  0  -0.276   5.1696  -0.7823  -1.2222
 9ZM  C27  C   CR16  0  -0.308  -4.4006  -2.2771   0.8371
 9ZM  CL1  CL  CL    0  -0.101   6.6104  -0.3303  -3.4446
 9ZM  N2   N   NH1   0  -0.652   1.6275   1.7773   1.5780
 9ZM  C3   C   C     0   0.587   2.3283   0.6651   1.8761
 9ZM  C4   C   C1    0  -0.399   3.0842   0.1099   0.7264
 9ZM  C6   C   CR6   0   0.135   4.6453  -1.5722  -0.1995
 9ZM  C7   C   CR6   0   0.308   4.9544  -2.9351  -0.2123
 9ZM  C8   C   CR16  0  -0.264   5.7545  -3.4927  -1.1960
 9ZM  C9   C   CR16  0  -0.224   6.2774  -2.6948  -2.1979
 9ZM  C10  C   CR6   0  -0.015   5.9693  -1.3428  -2.2017
 9ZM  N12  N   NR5   0  -0.409   4.4314  -3.7878   0.7882
 9ZM  N15  N   N     0  -0.117   2.9906  -4.7725   1.9329
 9ZM  N16  N   N     0  -0.076   3.1234  -3.9145   1.0050
 9ZM  O17  O   O     0  -0.483   2.3603   0.1704   2.9934
 9ZM  N21  N   NR15  0  -0.619  -1.5272   1.9305   3.4429
 9ZM  N24  N   N     0  -0.445  -1.1104   1.1034   1.4567
 9ZM  C25  C   CR6   0   0.014  -3.2148  -0.1496   1.0294
 9ZM  C26  C   CR16  0  -0.314  -3.6816  -1.3459   1.5692
 9ZM  C28  C   CR6   0   0.372  -4.6657  -2.0255  -0.5082
 9ZM  C29  C   CR16  0  -0.396  -4.2399  -0.8164  -1.0564
 9ZM  C30  C   CR6   0   0.306  -3.5358   0.1131  -0.3056
 9ZM  N31  N   NH1   0  -0.773  -5.3602  -2.8844  -1.3591
 9ZM  C32  C   C     0   0.747  -5.7864  -4.1505  -1.1128
 9ZM  O33  O   O     0  -0.491  -5.6504  -4.7641  -0.0789
 9ZM  O34  O   O2    0  -0.477  -6.3879  -4.6330  -2.1986
 9ZM  C35  C   CH3   0  -0.418  -6.8886  -5.9649  -2.1244
 9ZM  C36  C   CR6   0   0.211   0.3582   4.3401   0.8996
 9ZM  N37  N   N     0  -0.398  -0.9388   4.4666   0.6296
 9ZM  C38  C   CR6   0   0.073  -1.3398   4.7748  -0.5964
 9ZM  C39  C   CR6   0   0.463  -0.4037   4.9595  -1.6085
 9ZM  C40  C   CR16  0  -0.296   0.9449   4.8509  -1.3639
 9ZM  C41  C   CR16  0  -0.338   1.3346   4.5366  -0.0720
 9ZM  C42  C   CH2   0  -0.518  -2.8087   4.9137  -0.8649
 9ZM  C43  C   CH2   0  -0.581  -3.4093   3.6637  -1.5123
 9ZM  C44  C   C     0   0.546  -3.6417   2.5348  -0.5304
 9ZM  N45  N   NH1   0  -0.747  -3.1813   1.3238  -0.9345
 9ZM  O46  O   O     0  -0.461  -4.2481   2.7004   0.5105
 9ZM  F47  F   F     0  -0.306  -0.8291   5.2649  -2.8438
 9ZM  H54  H   HCR5  0   0.337   6.1415  -4.7178   1.6774
 9ZM  H55  H   HCH1  0   0.294   1.1371   2.2473   3.5163
 9ZM  H57  H   HCH2  0   0.270   0.0425   4.3932   3.0073
 9ZM  H56  H   HCH2  0   0.272   1.7344   4.3198   2.5349
 9ZM  H59  H   HCR5  0   0.281  -3.5196   1.1861   3.7082
 9ZM  H53  H   HCR6  0   0.293   4.9769   0.2817  -1.2325
 9ZM  H48  H   HNH1  0   0.406   1.5363   2.0327   0.6066
 9ZM  H49  H   H     0   0.279   2.9972   0.6124  -0.2307
 9ZM  H51  H   HCR6  0   0.303   5.9637  -4.5541  -1.1903
 9ZM  H52  H   HCR6  0   0.299   6.9051  -3.1257  -2.9648
 9ZM  H58  H   HNR5  0   0.417  -1.3947   2.4163   4.3163
 9ZM  H60  H   HCR6  0   0.252  -3.4481  -1.5732   2.6017
 9ZM  H62  H   HCR6  0   0.277  -4.4774  -0.5832  -2.0885
 9ZM  H63  H   HNH1  0   0.418  -5.5320  -2.5318  -2.2892
 9ZM  H64  H   HCH3  0   0.239  -7.6450  -6.0681  -1.3467
 9ZM  H65  H   HCH3  0   0.253  -7.3414  -6.1635  -3.0914
 9ZM  H66  H   HCH3  0   0.239  -6.0894  -6.6844  -1.9479
 9ZM  H67  H   HCR6  0   0.295   1.6693   5.0131  -2.1513
 9ZM  H68  H   HCR6  0   0.286   2.3848   4.4566   0.1759
 9ZM  H70  H   HCH2  0   0.264  -3.3183   5.1246   0.0750
 9ZM  H69  H   HCH2  0   0.268  -2.9895   5.7643  -1.5235
 9ZM  H71  H   HCH2  0   0.287  -4.3928   3.9204  -1.9158
 9ZM  H72  H   HCH2  0   0.261  -2.8068   3.3437  -2.3642
 9ZM  H73  H   HNH1  0   0.406  -2.8072   1.2572  -1.8683
 9ZM  C5   C   C1    0  -0.228   3.8346  -0.9823   0.8669
 9ZM  H61  H   HCR6  0   0.280  -4.7258  -3.1867   1.3142
 9ZM  H50  H   H     0   0.276   3.8626  -1.4659   1.8373

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
 9ZM  N14  C13  aromatic  1.305  0.020  1.305
 9ZM  N14  N15  aromatic  1.336  0.020  1.336
 9ZM  C13  N12  aromatic  1.337  0.020  1.337
 9ZM  N15  N16  aromatic  1.271  0.020  1.271
 9ZM  C40  C41  aromatic  1.386  0.020  1.386
 9ZM  C40  C39  aromatic  1.375  0.020  1.375
 9ZM  C41  C36  single    1.391  0.020  1.391
 9ZM  N12  N16  aromatic  1.332  0.020  1.332
 9ZM  N12  C7   single    1.415  0.020  1.415
 9ZM  F47  C39  single    1.342  0.020  1.342
 9ZM  C39  C38  single    1.391  0.020  1.391
 9ZM  C36  C19  single    1.500  0.020  1.500
 9ZM  C36  N37  aromatic  1.331  0.020  1.331
 9ZM  C19  C18  single    1.541  0.020  1.541
 9ZM  C8   C7   aromatic  1.385  0.020  1.385
 9ZM  C8   C9   aromatic  1.383  0.020  1.383
 9ZM  C7   C6   aromatic  1.398  0.020  1.398
 9ZM  N21  C22  aromatic  1.364  0.020  1.364
 9ZM  N21  C20  aromatic  1.350  0.020  1.350
 9ZM  C22  C23  aromatic  1.366  0.020  1.366
 9ZM  C9   C10  aromatic  1.387  0.020  1.387
 9ZM  C6   C5   single    1.464  0.020  1.464
 9ZM  C6   C11  aromatic  1.395  0.020  1.395
 9ZM  C38  N37  aromatic  1.326  0.020  1.326
 9ZM  C38  C42  single    1.500  0.020  1.500
 9ZM  C5   C4   double    1.333  0.020  1.333
 9ZM  N2   C18  single    1.440  0.020  1.440
 9ZM  N2   C3   single    1.348  0.020  1.348
 9ZM  C18  C20  single    1.501  0.020  1.501
 9ZM  C20  N24  aromatic  1.306  0.020  1.306
 9ZM  C10  C11  aromatic  1.383  0.020  1.383
 9ZM  C10  CL1  single    1.727  0.020  1.727
 9ZM  C23  N24  aromatic  1.370  0.020  1.370
 9ZM  C23  C25  aromatic  1.466  0.020  1.466
 9ZM  O46  C44  double    1.216  0.020  1.216
 9ZM  C4   C3   single    1.484  0.020  1.484
 9ZM  C3   O17  double    1.222  0.020  1.222
 9ZM  C42  C43  single    1.530  0.020  1.530
 9ZM  C26  C25  single    1.393  0.020  1.393
 9ZM  C26  C27  aromatic  1.386  0.020  1.386
 9ZM  C25  C30  aromatic  1.398  0.020  1.398
 9ZM  C44  C43  single    1.514  0.020  1.514
 9ZM  C44  N45  single    1.357  0.020  1.357
 9ZM  C27  C28  aromatic  1.394  0.020  1.394
 9ZM  C30  N45  single    1.410  0.020  1.410
 9ZM  C30  C29  single    1.387  0.020  1.387
 9ZM  C28  C29  aromatic  1.394  0.020  1.394
 9ZM  C28  N31  single    1.394  0.020  1.394
 9ZM  O33  C32  double    1.210  0.020  1.210
 9ZM  C32  N31  single    1.358  0.020  1.358
 9ZM  C32  O34  single    1.332  0.020  1.332
 9ZM  O34  C35  single    1.425  0.020  1.425
 9ZM  C13  H54  single    0.930  0.020  1.080
 9ZM  C18  H55  single    0.970  0.020  1.090
 9ZM  C19  H57  single    0.970  0.020  1.090
 9ZM  C19  H56  single    0.970  0.020  1.090
 9ZM  C22  H59  single    0.930  0.020  1.080
 9ZM  C11  H53  single    0.930  0.020  1.080
 9ZM  C27  H61  single    0.930  0.020  1.080
 9ZM  N2   H48  single    0.860  0.020  1.020
 9ZM  C4   H49  single    0.930  0.020  1.080
 9ZM  C5   H50  single    0.930  0.020  1.080
 9ZM  C8   H51  single    0.930  0.020  1.080
 9ZM  C9   H52  single    0.930  0.020  1.080
 9ZM  N21  H58  single    0.860  0.020  1.020
 9ZM  C26  H60  single    0.930  0.020  1.080
 9ZM  C29  H62  single    0.930  0.020  1.080
 9ZM  N31  H63  single    0.860  0.020  1.020
 9ZM  C35  H64  single    0.970  0.020  1.090
 9ZM  C35  H65  single    0.970  0.020  1.090
 9ZM  C35  H66  single    0.970  0.020  1.090
 9ZM  C40  H67  single    0.930  0.020  1.080
 9ZM  C41  H68  single    0.930  0.020  1.080
 9ZM  C42  H70  single    0.970  0.020  1.090
 9ZM  C42  H69  single    0.970  0.020  1.090
 9ZM  C43  H71  single    0.970  0.020  1.090
 9ZM  C43  H72  single    0.970  0.020  1.090
 9ZM  N45  H73  single    0.860  0.020  1.020

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
 9ZM  N15  N14  C13  105.99  3.000
 9ZM  H54  C13  N12  124.47  3.000
 9ZM  H54  C13  N14  127.48  3.000
 9ZM  N12  C13  N14  108.04  3.000
 9ZM  H55  C18  N2   107.66  3.000
 9ZM  H55  C18  C20  108.16  3.000
 9ZM  N2   C18  C20  110.56  3.000
 9ZM  H55  C18  C19  106.70  3.000
 9ZM  C20  C18  C19  112.91  3.000
 9ZM  N2   C18  C19  110.62  3.000
 9ZM  H56  C19  H57  107.38  3.000
 9ZM  H56  C19  C36  110.17  3.000
 9ZM  H57  C19  C36  109.75  3.000
 9ZM  H56  C19  C18  107.84  3.000
 9ZM  H57  C19  C18  108.42  3.000
 9ZM  C36  C19  C18  113.10  3.000
 9ZM  N24  C20  N21  111.20  3.000
 9ZM  N24  C20  C18  126.30  3.000
 9ZM  N21  C20  C18  122.49  3.000
 9ZM  H59  C22  N21  122.38  3.000
 9ZM  H59  C22  C23  132.30  3.000
 9ZM  N21  C22  C23  105.31  3.000
 9ZM  C25  C23  N24  122.44  3.000
 9ZM  C25  C23  C22  127.62  3.000
 9ZM  N24  C23  C22  109.84  3.000
 9ZM  H53  C11  C10  119.67  3.000
 9ZM  H53  C11  C6   119.83  3.000
 9ZM  C10  C11  C6   120.48  3.000
 9ZM  H61  C27  C28  121.49  3.000
 9ZM  H61  C27  C26  119.34  3.000
 9ZM  C28  C27  C26  119.16  3.000
 9ZM  H48  N2   C3   117.97  3.000
 9ZM  H48  N2   C18  117.19  3.000
 9ZM  C3   N2   C18  123.01  3.000
 9ZM  O17  C3   C4   122.92  3.000
 9ZM  O17  C3   N2   123.35  3.000
 9ZM  C4   C3   N2   113.72  3.000
 9ZM  H49  C4   C5   121.20  3.000
 9ZM  H49  C4   C3   118.01  3.000
 9ZM  C5   C4   C3   120.79  3.000
 9ZM  C7   C6   C5   121.48  3.000
 9ZM  C5   C6   C11  120.94  3.000
 9ZM  C7   C6   C11  117.55  3.000
 9ZM  N12  C7   C8   118.24  3.000
 9ZM  C8   C7   C6   121.79  3.000
 9ZM  N12  C7   C6   119.97  3.000
 9ZM  H51  C8   C9   119.77  3.000
 9ZM  H51  C8   C7   120.19  3.000
 9ZM  C9   C8   C7   120.03  3.000
 9ZM  H52  C9   C10  121.06  3.000
 9ZM  H52  C9   C8   120.23  3.000
 9ZM  C10  C9   C8   118.71  3.000
 9ZM  C9   C10  CL1  119.42  3.000
 9ZM  CL1  C10  C11  119.14  3.000
 9ZM  C9   C10  C11  121.44  3.000
 9ZM  N16  N12  C7   122.38  3.000
 9ZM  C7   N12  C13  129.59  3.000
 9ZM  N16  N12  C13  107.99  3.000
 9ZM  N16  N15  N14  111.37  3.000
 9ZM  N15  N16  N12  106.60  3.000
 9ZM  H58  N21  C22  125.59  3.000
 9ZM  H58  N21  C20  126.65  3.000
 9ZM  C22  N21  C20  107.74  3.000
 9ZM  C23  N24  C20  105.91  3.000
 9ZM  C30  C25  C26  117.03  3.000
 9ZM  C30  C25  C23  123.23  3.000
 9ZM  C26  C25  C23  119.68  3.000
 9ZM  H60  C26  C25  118.52  3.000
 9ZM  H60  C26  C27  118.34  3.000
 9ZM  C25  C26  C27  123.12  3.000
 9ZM  N31  C28  C29  116.51  3.000
 9ZM  N31  C28  C27  124.92  3.000
 9ZM  C29  C28  C27  118.55  3.000
 9ZM  H62  C29  C30  118.84  3.000
 9ZM  H62  C29  C28  119.59  3.000
 9ZM  C30  C29  C28  121.56  3.000
 9ZM  N45  C30  C29  117.50  3.000
 9ZM  C29  C30  C25  120.50  3.000
 9ZM  N45  C30  C25  121.99  3.000
 9ZM  H63  N31  C32  116.05  3.000
 9ZM  H63  N31  C28  115.59  3.000
 9ZM  C32  N31  C28  128.30  3.000
 9ZM  O34  C32  O33  124.31  3.000
 9ZM  O34  C32  N31  109.36  3.000
 9ZM  O33  C32  N31  126.32  3.000
 9ZM  C35  O34  C32  117.06  3.000
 9ZM  H66  C35  H65  109.23  3.000
 9ZM  H66  C35  H64  109.33  3.000
 9ZM  H65  C35  H64  109.19  3.000
 9ZM  H66  C35  O34  111.58  3.000
 9ZM  H65  C35  O34  105.72  3.000
 9ZM  H64  C35  O34  111.69  3.000
 9ZM  C41  C36  N37  121.93  3.000
 9ZM  N37  C36  C19  117.41  3.000
 9ZM  C41  C36  C19  120.64  3.000
 9ZM  C38  N37  C36  120.28  3.000
 9ZM  C42  C38  C39  121.11  3.000
 9ZM  C42  C38  N37  118.89  3.000
 9ZM  C39  C38  N37  120.00  3.000
 9ZM  F47  C39  C40  119.52  3.000
 9ZM  F47  C39  C38  119.13  3.000
 9ZM  C40  C39  C38  121.35  3.000
 9ZM  H67  C40  C41  121.62  3.000
 9ZM  H67  C40  C39  121.02  3.000
 9ZM  C41  C40  C39  117.37  3.000
 9ZM  H68  C41  C40  120.22  3.000
 9ZM  H68  C41  C36  120.71  3.000
 9ZM  C40  C41  C36  119.07  3.000
 9ZM  H69  C42  H70  107.00  3.000
 9ZM  H69  C42  C43  108.45  3.000
 9ZM  H70  C42  C43  109.84  3.000
 9ZM  H69  C42  C38  110.03  3.000
 9ZM  H70  C42  C38  108.76  3.000
 9ZM  C43  C42  C38  112.61  3.000
 9ZM  H72  C43  H71  106.10  3.000
 9ZM  H72  C43  C44  111.86  3.000
 9ZM  H71  C43  C44  106.04  3.000
 9ZM  H72  C43  C42  110.67  3.000
 9ZM  H71  C43  C42  108.50  3.000
 9ZM  C44  C43  C42  113.26  3.000
 9ZM  O46  C44  N45  123.06  3.000
 9ZM  N45  C44  C43  114.84  3.000
 9ZM  O46  C44  C43  122.01  3.000
 9ZM  H73  N45  C44  117.43  3.000
 9ZM  H73  N45  C30  116.73  3.000
 9ZM  C44  N45  C30  123.25  3.000
 9ZM  H50  C5   C6   117.25  3.000
 9ZM  H50  C5   C4   118.31  3.000
 9ZM  C6   C5   C4   124.43  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
 9ZM  CONST_01  N16  N12  C13  N14     0.00   0.0  0
 9ZM  CONST_02  C7   N12  C13  N14   180.00   0.0  0
 9ZM  CONST_03  N12  N16  N15  N14     0.00   0.0  0
 9ZM  CONST_04  N16  N15  N14  C13     0.00   0.0  0
 9ZM  CONST_05  N15  N16  N12  C13     0.00   0.0  0
 9ZM  CONST_08  C23  C22  N21  C20     0.00   0.0  0
 9ZM  CONST_09  C22  C23  N24  C20     0.00   0.0  0
 9ZM  CONST_10  C25  C23  N24  C20   180.00   0.0  0
 9ZM  CONST_11  N24  C20  N21  C22     0.00   0.0  0
 9ZM  CONST_14  N21  C20  N24  C23     0.00   0.0  0
 9ZM  CONST_15  C27  C26  C25  C23   180.00   0.0  0
 9ZM  CONST_16  C29  C30  C25  C23   180.00   0.0  0
 9ZM  CONST_17  N12  C7   C6   C11   180.00   0.0  0
 9ZM  CONST_18  C8   C7   C6   C11     0.00   0.0  0
 9ZM  CONST_19  C8   C9   C10  C11     0.00   0.0  0
 9ZM  CONST_20  C30  C25  C26  C27     0.00   0.0  0
 9ZM  CONST_21  C30  C29  C28  C27     0.00   0.0  0
 9ZM  CONST_23  C9   C8   C7   C6      0.00   0.0  0
 9ZM  CONST_24  C9   C10  C11  C6      0.00   0.0  0
 9ZM  CONST_25  N15  N16  N12  C7    180.00   0.0  0
 9ZM  CONST_26  C10  C9   C8   C7      0.00   0.0  0
 9ZM  CONST_27  C10  C11  C6   C7      0.00   0.0  0
 9ZM  CONST_29  N12  C7   C8   C9    180.00   0.0  0
 9ZM  CONST_30  N15  N14  C13  N12     0.00   0.0  0
 9ZM  CONST_31  N24  C23  C22  N21     0.00   0.0  0
 9ZM  CONST_32  C25  C23  C22  N21   180.00   0.0  0
 9ZM  CONST_35  C28  C27  C26  C25     0.00   0.0  0
 9ZM  CONST_36  C28  C29  C30  C25     0.00   0.0  0
 9ZM  CONST_37  C29  C30  C25  C26     0.00   0.0  0
 9ZM  CONST_38  C29  C28  C27  C26     0.00   0.0  0
 9ZM  CONST_39  C39  C40  C41  C36     0.00   0.0  0
 9ZM  CONST_40  C39  C38  N37  C36     0.00   0.0  0
 9ZM  CONST_41  C40  C41  C36  N37     0.00   0.0  0
 9ZM  CONST_42  C40  C39  C38  N37     0.00   0.0  0
 9ZM  CONST_43  C41  C40  C39  C38     0.00   0.0  0
 9ZM  CONST_44  C41  C36  N37  C38     0.00   0.0  0
 9ZM  CONST_45  C43  C44  N45  C30   180.00   0.0  0
 9ZM  CONST_48  C8   C9   C10  CL1   180.00   0.0  0
 9ZM  CONST_49  C6   C11  C10  CL1   180.00   0.0  0
 9ZM  CONST_50  N12  C7   C6   C5      0.00   0.0  0
 9ZM  CONST_51  C8   C7   C6   C5    180.00   0.0  0
 9ZM  CONST_52  C10  C11  C6   C5    180.00   0.0  0
 9ZM  CONST_53  N31  C28  C27  C26   180.00   0.0  0
 9ZM  CONST_54  N31  C28  C29  C30   180.00   0.0  0
 9ZM  CONST_55  F47  C39  C38  N37   180.00   0.0  0
 9ZM  CONST_56  F47  C39  C40  C41   180.00   0.0  0
 9ZM  CONST_57  F47  C39  C38  C42     0.00   0.0  0
 9ZM  CONST_58  O46  C44  N45  C30     0.00   0.0  0
 9ZM  CONST_59  H58  N21  C20  C18     0.00   0.0  0
 9ZM  CONST_60  H68  C41  C36  C19     0.00   0.0  0
 9ZM  CONST_61  H59  C22  N21  C20   180.00   0.0  0
 9ZM  CONST_62  H60  C26  C25  C23     0.00   0.0  0
 9ZM  CONST_63  H52  C9   C10  C11   180.00   0.0  0
 9ZM  CONST_64  H62  C29  C28  C27   180.00   0.0  0
 9ZM  CONST_65  H51  C8   C7   C6    180.00   0.0  0
 9ZM  CONST_66  H54  C13  N12  C7      0.00   0.0  0
 9ZM  CONST_67  H53  C11  C6   C7    180.00   0.0  0
 9ZM  CONST_68  H61  C27  C26  C25   180.00   0.0  0
 9ZM  CONST_69  H67  C40  C41  C36   180.00   0.0  0
 9ZM  CONST_70  H73  N45  C44  C43     0.00   0.0  0
 9ZM  CONST_71  C32  N31  C28  C27     0.00   0.0  0
 9ZM  CONST_72  C32  N31  C28  C29   180.00   0.0  0
 9ZM  CONST_73  H63  N31  C28  C27   180.00   0.0  0
 9ZM  CONST_74  C4   C3   N2   C18   180.00   0.0  0
 9ZM  CONST_75  O17  C3   N2   C18     0.00   0.0  0
 9ZM  CONST_76  O33  C32  N31  C28     0.00   0.0  0
 9ZM  CONST_77  O34  C32  N31  C28   180.00   0.0  0
 9ZM  CONST_78  H48  N2   C3   C4      0.00   0.0  0
 9ZM  Var_01    C41  C36  C19  C18   -92.64  30.0  1
 9ZM  Var_02    C43  C42  C38  N37   -99.55  30.0  1
 9ZM  Var_03    C44  C43  C42  C38    77.29  30.0  1
 9ZM  Var_04    N45  C44  C43  C42  -131.80  30.0  1
 9ZM  Var_05    C4   C5   C6   C11    28.67  30.0  2
 9ZM  Var_06    C6   C5   C4   C3   -177.95   0.0  2
 9ZM  Var_07    C5   C4   C3   N2    179.42  30.0  1
 9ZM  Var_08    H64  C35  O34  C32    60.92  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
 9ZM  chir_01  C18  C19  N2  C20  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
 9ZM  plan-1   C18  0.020
 9ZM  plan-1   C20  0.020
 9ZM  plan-1   C22  0.020
 9ZM  plan-1   C23  0.020
 9ZM  plan-1   N21  0.020
 9ZM  plan-1   N24  0.020
 9ZM  plan-1   C25  0.020
 9ZM  plan-1   H59  0.020
 9ZM  plan-1   H58  0.020
 9ZM  plan-2   C3   0.020
 9ZM  plan-2   C4   0.020
 9ZM  plan-2   C6   0.020
 9ZM  plan-2   H49  0.020
 9ZM  plan-2   C5   0.020
 9ZM  plan-2   H50  0.020
 9ZM  plan-3   N31  0.020
 9ZM  plan-3   C32  0.020
 9ZM  plan-3   O33  0.020
 9ZM  plan-3   O34  0.020
 9ZM  plan-4   C23  0.020
 9ZM  plan-4   C27  0.020
 9ZM  plan-4   C25  0.020
 9ZM  plan-4   C26  0.020
 9ZM  plan-4   C28  0.020
 9ZM  plan-4   C29  0.020
 9ZM  plan-4   C30  0.020
 9ZM  plan-4   N31  0.020
 9ZM  plan-4   N45  0.020
 9ZM  plan-4   H60  0.020
 9ZM  plan-4   H62  0.020
 9ZM  plan-4   H61  0.020
 9ZM  plan-5   C19  0.020
 9ZM  plan-5   C36  0.020
 9ZM  plan-5   N37  0.020
 9ZM  plan-5   C38  0.020
 9ZM  plan-5   C39  0.020
 9ZM  plan-5   C40  0.020
 9ZM  plan-5   C41  0.020
 9ZM  plan-5   C42  0.020
 9ZM  plan-5   F47  0.020
 9ZM  plan-5   H67  0.020
 9ZM  plan-5   H68  0.020
 9ZM  plan-6   N14  0.020
 9ZM  plan-6   C13  0.020
 9ZM  plan-6   C7   0.020
 9ZM  plan-6   N12  0.020
 9ZM  plan-6   N15  0.020
 9ZM  plan-6   N16  0.020
 9ZM  plan-6   H54  0.020
 9ZM  plan-7   C11  0.020
 9ZM  plan-7   CL1  0.020
 9ZM  plan-7   C6   0.020
 9ZM  plan-7   C7   0.020
 9ZM  plan-7   C8   0.020
 9ZM  plan-7   C9   0.020
 9ZM  plan-7   C10  0.020
 9ZM  plan-7   N12  0.020
 9ZM  plan-7   H53  0.020
 9ZM  plan-7   H51  0.020
 9ZM  plan-7   H52  0.020
 9ZM  plan-7   C5   0.020
 9ZM  plan-8   C18  0.020
 9ZM  plan-8   N2   0.020
 9ZM  plan-8   C3   0.020
 9ZM  plan-8   C4   0.020
 9ZM  plan-8   O17  0.020
 9ZM  plan-8   H48  0.020
 9ZM  plan-9   C30  0.020
 9ZM  plan-9   C43  0.020
 9ZM  plan-9   C44  0.020
 9ZM  plan-9   N45  0.020
 9ZM  plan-9   O46  0.020
 9ZM  plan-9   H73  0.020
 9ZM  plan-10  C28  0.020
 9ZM  plan-10  N31  0.020
 9ZM  plan-10  C32  0.020
 9ZM  plan-10  H63  0.020

