# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun 16 14:25:13 2020
#   Inital geometry file: a 184 line input string
#   Ligand name: methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)Nc1ccc2c(NC(=O)C[C@@H](C)/C=C/C[C@H](NC(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5[nH]cc2n5)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
 9FA  9FA  'methyl [(4R,5E,8S)-8-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-4-methyl-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate'  ligand  71  43  .  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_9FA
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
 9FA  C13  C   C1    0  -0.227    4.8521  -0.7768   0.2669
 9FA  C18  C   CR5   0   0.477   -0.6596   0.1377   0.7376
 9FA  C17  C   CH1   0  -0.191    0.3857   0.5959   1.7161
 9FA  C15  C   C     0   0.571    2.5880  -0.2657   1.0407
 9FA  C19  C   CH2   0  -0.495   -0.0269   1.9165   2.3867
 9FA  C20  C   CR6   0   0.017   -3.9624  -0.5759  -0.3260
 9FA  C21  C   CR16  0  -0.313   -4.4454  -1.8095  -0.7575
 9FA  C22  C   CR16  0  -0.308   -5.7955  -2.1056  -0.8506
 9FA  C23  C   CR6   0   0.373   -6.7288  -1.1360  -0.4873
 9FA  C24  C   CR16  0  -0.404   -6.2661   0.1170  -0.0901
 9FA  C34  C   CH2   0  -0.571   -3.7692   3.9858   0.2185
 9FA  C27  C   CR15  0  -0.112   -1.5552  -0.5942  -1.1242
 9FA  C33  C   CH1   0  -0.298   -2.3441   4.4515   0.5451
 9FA  C2   C   CR16  0  -0.261    8.4898  -1.0229  -0.7028
 9FA  C3   C   CR16  0  -0.224    8.5819  -0.0709  -1.7023
 9FA  C4   C   CR6   0  -0.014    7.4524   0.6656  -2.0265
 9FA  C5   C   CR16  0  -0.278    6.2448   0.4557  -1.3857
 9FA  C6   C   CR6   0   0.137    6.1344  -0.5100  -0.3855
 9FA  C7   C   CR6   0   0.306    7.2822  -1.2373  -0.0597
 9FA  N8   N   NR5   0  -0.408    7.2340  -2.2135   0.9639
 9FA  C9   C   CR15  0   0.151    7.5432  -3.5136   0.9156
 9FA  N10  N   N     0  -0.325    7.3902  -4.0099   2.1130
 9FA  N11  N   N     0  -0.117    6.9881  -2.9955   2.8832
 9FA  N12  N   N     0  -0.076    6.8932  -1.9174   2.2169
 9FA  C14  C   C1    0  -0.395    3.8727   0.1165   0.4048
 9FA  O16  O   O     0  -0.479    2.3720  -1.3844   1.4841
 9FA  C25  C   CR6   0   0.309   -4.9105   0.4054  -0.0152
 9FA  N26  N   NR15  0  -0.613   -0.3797  -0.2577  -0.5214
 9FA  C28  C   CR5   0   0.123   -2.5191  -0.3728  -0.1808
 9FA  N29  N   N     0  -0.448   -1.9436   0.0765   0.9762
 9FA  N30  N   NH1   0  -0.747   -4.5551   1.7063   0.3924
 9FA  C31  C   C1    0  -0.221   -0.5397   2.9309   1.4133
 9FA  C32  C   C1    0  -0.164   -1.7283   3.5088   1.5311
 9FA  C35  C   C     0   0.546   -3.8227   2.5812  -0.3454
 9FA  N36  N   NH1   0  -0.772   -8.1125  -1.3087  -0.5199
 9FA  C37  C   C     0   0.747   -8.8091  -2.4606  -0.7040
 9FA  O38  O   O2    0  -0.477  -10.1144  -2.2056  -0.6347
 9FA  O39  O   O     0  -0.491   -8.3389  -3.5578  -0.9007
 9FA  C40  C   CH3   0  -0.418  -10.9973  -3.3146  -0.7826
 9FA  O41  O   O     0  -0.463   -3.2752   2.2770  -1.3880
 9FA  C42  C   CH3   0  -0.648   -2.3833   5.8809   1.0847
 9FA  N43  N   NH1   0  -0.676    1.6762   0.7278   1.0750
 9FA  H48  H   H     0   0.274    4.6889  -1.7790   0.6476
 9FA  H50  H   HCH1  0   0.290    0.4881  -0.1596   2.4988
 9FA  H51  H   HCH2  0   0.260   -0.8046   1.7005   3.1200
 9FA  H52  H   HCH2  0   0.259    0.8397   2.2877   2.9422
 9FA  H53  H   HCR6  0   0.252   -3.7318  -2.5853  -1.0050
 9FA  H54  H   HCR6  0   0.279   -6.0989  -3.0833  -1.1854
 9FA  H55  H   HCR6  0   0.277   -6.9785   0.8970   0.1560
 9FA  H62  H   HCH2  0   0.246   -4.3865   4.0743   1.1163
 9FA  H63  H   HCH2  0   0.272   -4.2055   4.6549  -0.5287
 9FA  H57  H   HCR5  0   0.280   -1.6079  -0.9170  -2.1501
 9FA  H61  H   HCH1  0   0.242   -1.7506   4.4405  -0.3737
 9FA  H44  H   HCR6  0   0.302    9.3654  -1.5914  -0.4184
 9FA  H45  H   HCR6  0   0.299    9.5208   0.0966  -2.2106
 9FA  H46  H   HCR6  0   0.294    5.3736   1.0225  -1.6851
 9FA  H47  H   HCR5  0   0.337    7.8486  -4.0349   0.0234
 9FA  H49  H   H     0   0.284    3.9893   1.1410   0.0693
 9FA  H56  H   HNR5  0   0.415    0.5293  -0.2837  -0.9547
 9FA  H58  H   HNH1  0   0.405   -5.0873   2.0884   1.1585
 9FA  H59  H   H     0   0.234    0.0787   3.1650   0.5484
 9FA  H60  H   H     0   0.230   -2.3391   3.2694   2.4008
 9FA  H64  H   HNH1  0   0.418   -8.6607  -0.4849  -0.3200
 9FA  H65  H   HCH3  0   0.239  -10.8726  -3.8032  -1.7486
 9FA  H67  H   HCH3  0   0.239  -10.8572  -4.0463   0.0127
 9FA  H66  H   HCH3  0   0.253  -12.0001  -2.9031  -0.7169
 9FA  H69  H   HCH3  0   0.220   -2.9567   5.9345   2.0126
 9FA  H70  H   HCH3  0   0.235   -1.3775   6.2473   1.2905
 9FA  H68  H   HCH3  0   0.230   -2.8487   6.5581   0.3660
 9FA  H71  H   HNH1  0   0.414    1.9344   1.6294   0.7045
 9FA  CL1  CL  CL    0  -0.101    7.5489   1.8600  -3.2696

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
 9FA  N10  C9   aromatic  1.305  0.020  1.305
 9FA  N10  N11  aromatic  1.336  0.020  1.336
 9FA  C9   N8   aromatic  1.337  0.020  1.337
 9FA  N11  N12  aromatic  1.271  0.020  1.271
 9FA  N8   N12  aromatic  1.332  0.020  1.332
 9FA  N8   C7   single    1.415  0.020  1.415
 9FA  C2   C7   aromatic  1.385  0.020  1.385
 9FA  C2   C3   aromatic  1.383  0.020  1.383
 9FA  C7   C6   aromatic  1.397  0.020  1.397
 9FA  C19  C31  single    1.496  0.020  1.496
 9FA  C19  C17  single    1.537  0.020  1.537
 9FA  C31  C32  double    1.327  0.020  1.327
 9FA  N26  C27  aromatic  1.363  0.020  1.363
 9FA  N26  C18  aromatic  1.349  0.020  1.349
 9FA  C3   C4   aromatic  1.387  0.020  1.387
 9FA  C6   C13  single    1.463  0.020  1.463
 9FA  C6   C5   aromatic  1.395  0.020  1.395
 9FA  C27  C28  aromatic  1.367  0.020  1.367
 9FA  C13  C14  double    1.333  0.020  1.333
 9FA  N43  C17  single    1.447  0.020  1.447
 9FA  N43  C15  single    1.349  0.020  1.349
 9FA  C17  C18  single    1.503  0.020  1.503
 9FA  C4   C5   aromatic  1.383  0.020  1.383
 9FA  C4   CL1  single    1.727  0.020  1.727
 9FA  C18  N29  aromatic  1.307  0.020  1.307
 9FA  C32  C33  single    1.497  0.020  1.497
 9FA  C33  C42  single    1.528  0.020  1.528
 9FA  C33  C34  single    1.534  0.020  1.534
 9FA  O41  C35  double    1.216  0.020  1.216
 9FA  C14  C15  single    1.484  0.020  1.484
 9FA  C28  N29  aromatic  1.368  0.020  1.368
 9FA  C28  C20  aromatic  1.465  0.020  1.465
 9FA  C15  O16  double    1.223  0.020  1.223
 9FA  C35  C34  single    1.515  0.020  1.515
 9FA  C35  N30  single    1.359  0.020  1.359
 9FA  C20  C21  single    1.393  0.020  1.393
 9FA  C20  C25  aromatic  1.399  0.020  1.399
 9FA  C21  C22  aromatic  1.385  0.020  1.385
 9FA  N30  C25  single    1.409  0.020  1.409
 9FA  C25  C24  single    1.388  0.020  1.388
 9FA  C22  C23  aromatic  1.394  0.020  1.394
 9FA  C24  C23  aromatic  1.394  0.020  1.394
 9FA  C23  N36  single    1.395  0.020  1.395
 9FA  O39  C37  double    1.210  0.020  1.210
 9FA  N36  C37  single    1.359  0.020  1.359
 9FA  C37  O38  single    1.332  0.020  1.332
 9FA  O38  C40  single    1.425  0.020  1.425
 9FA  C13  H48  single    0.930  0.020  1.080
 9FA  C17  H50  single    0.970  0.020  1.090
 9FA  C19  H51  single    0.970  0.020  1.090
 9FA  C19  H52  single    0.970  0.020  1.090
 9FA  C21  H53  single    0.930  0.020  1.080
 9FA  C22  H54  single    0.930  0.020  1.080
 9FA  C24  H55  single    0.930  0.020  1.080
 9FA  C34  H62  single    0.970  0.020  1.090
 9FA  C34  H63  single    0.970  0.020  1.090
 9FA  C27  H57  single    0.930  0.020  1.080
 9FA  C33  H61  single    0.970  0.020  1.090
 9FA  C2   H44  single    0.930  0.020  1.080
 9FA  C3   H45  single    0.930  0.020  1.080
 9FA  C5   H46  single    0.930  0.020  1.080
 9FA  C9   H47  single    0.930  0.020  1.080
 9FA  C14  H49  single    0.930  0.020  1.080
 9FA  N26  H56  single    0.860  0.020  1.020
 9FA  N30  H58  single    0.860  0.020  1.020
 9FA  C31  H59  single    0.930  0.020  1.080
 9FA  C32  H60  single    0.930  0.020  1.080
 9FA  N36  H64  single    0.860  0.020  1.020
 9FA  C40  H65  single    0.970  0.020  1.090
 9FA  C40  H67  single    0.970  0.020  1.090
 9FA  C40  H66  single    0.970  0.020  1.090
 9FA  C42  H69  single    0.970  0.020  1.090
 9FA  C42  H70  single    0.970  0.020  1.090
 9FA  C42  H68  single    0.970  0.020  1.090
 9FA  N43  H71  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
 9FA  H48  C13  C14  118.20  3.000
 9FA  H48  C13  C6   117.19  3.000
 9FA  C14  C13  C6   124.60  3.000
 9FA  N29  C18  N26  111.12  3.000
 9FA  N29  C18  C17  125.33  3.000
 9FA  N26  C18  C17  123.54  3.000
 9FA  H50  C17  N43  107.27  3.000
 9FA  H50  C17  C19  107.85  3.000
 9FA  N43  C17  C19  110.75  3.000
 9FA  H50  C17  C18  108.70  3.000
 9FA  N43  C17  C18  111.07  3.000
 9FA  C19  C17  C18  111.05  3.000
 9FA  N43  C15  O16  123.04  3.000
 9FA  O16  C15  C14  122.97  3.000
 9FA  N43  C15  C14  113.98  3.000
 9FA  H52  C19  H51  106.89  3.000
 9FA  H52  C19  C31  111.82  3.000
 9FA  H51  C19  C31  109.10  3.000
 9FA  H52  C19  C17  107.47  3.000
 9FA  H51  C19  C17  108.33  3.000
 9FA  C31  C19  C17  112.99  3.000
 9FA  C28  C20  C25  123.25  3.000
 9FA  C25  C20  C21  117.05  3.000
 9FA  C28  C20  C21  119.68  3.000
 9FA  H53  C21  C22  118.28  3.000
 9FA  H53  C21  C20  118.47  3.000
 9FA  C22  C21  C20  123.23  3.000
 9FA  H54  C22  C23  121.58  3.000
 9FA  H54  C22  C21  119.31  3.000
 9FA  C23  C22  C21  119.10  3.000
 9FA  N36  C23  C24  116.58  3.000
 9FA  N36  C23  C22  124.89  3.000
 9FA  C24  C23  C22  118.51  3.000
 9FA  H55  C24  C25  118.67  3.000
 9FA  H55  C24  C23  119.55  3.000
 9FA  C25  C24  C23  121.77  3.000
 9FA  H63  C34  H62  106.63  3.000
 9FA  H63  C34  C35  107.39  3.000
 9FA  H62  C34  C35  111.15  3.000
 9FA  H63  C34  C33  109.28  3.000
 9FA  H62  C34  C33  108.97  3.000
 9FA  C35  C34  C33  113.18  3.000
 9FA  H57  C27  C28  132.20  3.000
 9FA  H57  C27  N26  122.51  3.000
 9FA  C28  C27  N26  105.24  3.000
 9FA  H61  C33  C42  108.65  3.000
 9FA  H61  C33  C32  108.89  3.000
 9FA  C42  C33  C32  111.53  3.000
 9FA  H61  C33  C34  108.79  3.000
 9FA  C42  C33  C34  109.58  3.000
 9FA  C32  C33  C34  109.34  3.000
 9FA  H44  C2   C7   120.14  3.000
 9FA  H44  C2   C3   119.85  3.000
 9FA  C7   C2   C3   120.01  3.000
 9FA  H45  C3   C4   121.02  3.000
 9FA  H45  C3   C2   120.28  3.000
 9FA  C4   C3   C2   118.70  3.000
 9FA  C5   C4   C3   121.48  3.000
 9FA  C5   C4   CL1  119.17  3.000
 9FA  C3   C4   CL1  119.35  3.000
 9FA  H46  C5   C6   119.85  3.000
 9FA  H46  C5   C4   119.70  3.000
 9FA  C6   C5   C4   120.42  3.000
 9FA  C7   C6   C5   117.56  3.000
 9FA  C5   C6   C13  121.02  3.000
 9FA  C7   C6   C13  121.40  3.000
 9FA  N8   C7   C6   119.98  3.000
 9FA  C6   C7   C2   121.83  3.000
 9FA  N8   C7   C2   118.19  3.000
 9FA  N12  N8   C9   108.02  3.000
 9FA  N12  N8   C7   122.40  3.000
 9FA  C9   N8   C7   129.54  3.000
 9FA  H47  C9   N10  127.51  3.000
 9FA  H47  C9   N8   124.46  3.000
 9FA  N10  C9   N8   108.03  3.000
 9FA  N11  N10  C9   105.99  3.000
 9FA  N12  N11  N10  111.37  3.000
 9FA  N11  N12  N8   106.59  3.000
 9FA  H49  C14  C15  117.98  3.000
 9FA  H49  C14  C13  121.49  3.000
 9FA  C15  C14  C13  120.53  3.000
 9FA  N30  C25  C24  116.99  3.000
 9FA  C24  C25  C20  120.26  3.000
 9FA  N30  C25  C20  122.74  3.000
 9FA  H56  N26  C27  125.56  3.000
 9FA  H56  N26  C18  126.60  3.000
 9FA  C27  N26  C18  107.83  3.000
 9FA  N29  C28  C27  109.90  3.000
 9FA  N29  C28  C20  122.95  3.000
 9FA  C27  C28  C20  127.15  3.000
 9FA  C28  N29  C18  105.91  3.000
 9FA  H58  N30  C35  116.95  3.000
 9FA  H58  N30  C25  115.89  3.000
 9FA  C35  N30  C25  124.99  3.000
 9FA  H59  C31  C32  119.06  3.000
 9FA  H59  C31  C19  117.89  3.000
 9FA  C32  C31  C19  122.99  3.000
 9FA  H60  C32  C31  118.51  3.000
 9FA  H60  C32  C33  115.70  3.000
 9FA  C31  C32  C33  125.76  3.000
 9FA  O41  C35  N30  123.17  3.000
 9FA  N30  C35  C34  114.46  3.000
 9FA  O41  C35  C34  122.36  3.000
 9FA  H64  N36  C37  116.12  3.000
 9FA  H64  N36  C23  115.66  3.000
 9FA  C37  N36  C23  128.08  3.000
 9FA  O39  C37  O38  124.27  3.000
 9FA  O38  C37  N36  109.46  3.000
 9FA  O39  C37  N36  126.27  3.000
 9FA  C40  O38  C37  116.92  3.000
 9FA  H66  C40  H67  109.21  3.000
 9FA  H66  C40  H65  109.22  3.000
 9FA  H67  C40  H65  109.34  3.000
 9FA  H66  C40  O38  105.72  3.000
 9FA  H67  C40  O38  111.54  3.000
 9FA  H65  C40  O38  111.72  3.000
 9FA  H68  C42  H70  108.01  3.000
 9FA  H68  C42  H69  107.76  3.000
 9FA  H70  C42  H69  107.91  3.000
 9FA  H68  C42  C33  111.02  3.000
 9FA  H70  C42  C33  110.94  3.000
 9FA  H69  C42  C33  111.06  3.000
 9FA  H71  N43  C15  118.43  3.000
 9FA  H71  N43  C17  118.21  3.000
 9FA  C15  N43  C17  123.16  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
 9FA  CONST_01  C28  C27  N26  C18     0.00   0.0  0
 9FA  CONST_02  C27  C28  N29  C18     0.00   0.0  0
 9FA  CONST_03  C20  C28  N29  C18   180.00   0.0  0
 9FA  CONST_04  N26  C27  C28  C20   180.00   0.0  0
 9FA  CONST_05  C23  C22  C21  C20     0.00   0.0  0
 9FA  CONST_06  C23  C24  C25  C20     0.00   0.0  0
 9FA  CONST_09  C24  C25  C20  C21     0.00   0.0  0
 9FA  CONST_10  C24  C23  C22  C21     0.00   0.0  0
 9FA  CONST_11  C28  C20  C21  C22   180.00   0.0  0
 9FA  CONST_12  C25  C20  C21  C22     0.00   0.0  0
 9FA  CONST_13  C25  C24  C23  C22     0.00   0.0  0
 9FA  CONST_14  C28  C20  C25  C24   180.00   0.0  0
 9FA  CONST_15  N29  C18  N26  C27     0.00   0.0  0
 9FA  CONST_19  C5   C6   C7   C2      0.00   0.0  0
 9FA  CONST_20  C5   C4   C3   C2      0.00   0.0  0
 9FA  CONST_21  N8   C7   C2   C3    180.00   0.0  0
 9FA  CONST_22  C6   C7   C2   C3      0.00   0.0  0
 9FA  CONST_23  C6   C5   C4   C3      0.00   0.0  0
 9FA  CONST_24  C7   C2   C3   C4      0.00   0.0  0
 9FA  CONST_25  C7   C6   C5   C4      0.00   0.0  0
 9FA  CONST_26  N8   C7   C6   C5    180.00   0.0  0
 9FA  CONST_29  N10  C9   N8   C7    180.00   0.0  0
 9FA  CONST_30  N11  N12  N8   C7    180.00   0.0  0
 9FA  CONST_31  N11  N10  C9   N8      0.00   0.0  0
 9FA  CONST_32  N10  N11  N12  N8      0.00   0.0  0
 9FA  CONST_33  N12  N11  N10  C9      0.00   0.0  0
 9FA  CONST_34  N11  N12  N8   C9      0.00   0.0  0
 9FA  CONST_35  N12  N8   C9   N10     0.00   0.0  0
 9FA  CONST_37  N29  C28  C27  N26     0.00   0.0  0
 9FA  CONST_38  C28  N29  C18  N26     0.00   0.0  0
 9FA  CONST_39  C25  N30  C35  C34   180.00   0.0  0
 9FA  CONST_42  N8   C7   C6   C13     0.00   0.0  0
 9FA  CONST_43  C2   C7   C6   C13   180.00   0.0  0
 9FA  CONST_44  C4   C5   C6   C13   180.00   0.0  0
 9FA  CONST_45  N36  C23  C22  C21   180.00   0.0  0
 9FA  CONST_46  C2   C3   C4   CL1   180.00   0.0  0
 9FA  CONST_47  C6   C5   C4   CL1   180.00   0.0  0
 9FA  CONST_48  N36  C23  C24  C25   180.00   0.0  0
 9FA  CONST_49  O41  C35  N30  C25     0.00   0.0  0
 9FA  CONST_50  H57  C27  N26  C18   180.00   0.0  0
 9FA  CONST_51  H56  N26  C18  C17     0.00   0.0  0
 9FA  CONST_52  H54  C22  C21  C20   180.00   0.0  0
 9FA  CONST_53  H55  C24  C25  C20   180.00   0.0  0
 9FA  CONST_54  H53  C21  C22  C23   180.00   0.0  0
 9FA  CONST_55  H46  C5   C4   C3    180.00   0.0  0
 9FA  CONST_56  H44  C2   C3   C4    180.00   0.0  0
 9FA  CONST_57  H45  C3   C4   C5    180.00   0.0  0
 9FA  CONST_58  H47  C9   N8   C7      0.00   0.0  0
 9FA  CONST_59  H58  N30  C35  C34     0.00   0.0  0
 9FA  CONST_60  C37  N36  C23  C22     0.00   0.0  0
 9FA  CONST_61  C37  N36  C23  C24   180.00   0.0  0
 9FA  CONST_62  H64  N36  C23  C22   180.00   0.0  0
 9FA  CONST_63  C14  C15  N43  C17   180.00   0.0  0
 9FA  CONST_64  O16  C15  N43  C17     0.00   0.0  0
 9FA  CONST_65  O39  C37  N36  C23     0.00   0.0  0
 9FA  CONST_66  O38  C37  N36  C23   180.00   0.0  0
 9FA  CONST_67  H71  N43  C15  C14     0.00   0.0  0
 9FA  Var_01    C33  C32  C31  C19  -175.21   0.0  0
 9FA  Var_02    C32  C31  C19  C17   124.79  30.0  1
 9FA  Var_03    N30  C35  C34  C33   119.93  30.0  1
 9FA  Var_04    H59  C31  C32  C33     1.91   0.0  0
 9FA  Var_05    C14  C13  C6   C5    -27.72  30.0  2
 9FA  Var_06    C6   C13  C14  C15   177.82   0.0  2
 9FA  Var_07    N43  C15  C14  C13  -178.06  30.0  2
 9FA  Var_08    H65  C40  O38  C37   -60.19  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
 9FA  chir_01  C17  C19  N43  C18  positiv
 9FA  chir_02  C33  C32  C42  C34  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
 9FA  plan-1   C18  0.020
 9FA  plan-1   C17  0.020
 9FA  plan-1   C20  0.020
 9FA  plan-1   C27  0.020
 9FA  plan-1   N26  0.020
 9FA  plan-1   C28  0.020
 9FA  plan-1   N29  0.020
 9FA  plan-1   H57  0.020
 9FA  plan-1   H56  0.020
 9FA  plan-2   C19  0.020
 9FA  plan-2   C33  0.020
 9FA  plan-2   C31  0.020
 9FA  plan-2   C32  0.020
 9FA  plan-2   H59  0.020
 9FA  plan-2   H60  0.020
 9FA  plan-3   C13  0.020
 9FA  plan-3   C15  0.020
 9FA  plan-3   C6   0.020
 9FA  plan-3   C14  0.020
 9FA  plan-3   H48  0.020
 9FA  plan-3   H49  0.020
 9FA  plan-4   N36  0.020
 9FA  plan-4   C37  0.020
 9FA  plan-4   O38  0.020
 9FA  plan-4   O39  0.020
 9FA  plan-5   C20  0.020
 9FA  plan-5   C21  0.020
 9FA  plan-5   C22  0.020
 9FA  plan-5   C23  0.020
 9FA  plan-5   C24  0.020
 9FA  plan-5   C25  0.020
 9FA  plan-5   C28  0.020
 9FA  plan-5   N30  0.020
 9FA  plan-5   N36  0.020
 9FA  plan-5   H53  0.020
 9FA  plan-5   H54  0.020
 9FA  plan-5   H55  0.020
 9FA  plan-6   C7   0.020
 9FA  plan-6   N8   0.020
 9FA  plan-6   C9   0.020
 9FA  plan-6   N10  0.020
 9FA  plan-6   N11  0.020
 9FA  plan-6   N12  0.020
 9FA  plan-6   H47  0.020
 9FA  plan-7   C13  0.020
 9FA  plan-7   C2   0.020
 9FA  plan-7   C3   0.020
 9FA  plan-7   C4   0.020
 9FA  plan-7   C5   0.020
 9FA  plan-7   C6   0.020
 9FA  plan-7   C7   0.020
 9FA  plan-7   N8   0.020
 9FA  plan-7   H44  0.020
 9FA  plan-7   H45  0.020
 9FA  plan-7   H46  0.020
 9FA  plan-7   CL1  0.020
 9FA  plan-8   C17  0.020
 9FA  plan-8   C15  0.020
 9FA  plan-8   C14  0.020
 9FA  plan-8   O16  0.020
 9FA  plan-8   N43  0.020
 9FA  plan-8   H71  0.020
 9FA  plan-9   C34  0.020
 9FA  plan-9   C25  0.020
 9FA  plan-9   N30  0.020
 9FA  plan-9   C35  0.020
 9FA  plan-9   O41  0.020
 9FA  plan-9   H58  0.020
 9FA  plan-10  C23  0.020
 9FA  plan-10  N36  0.020
 9FA  plan-10  C37  0.020
 9FA  plan-10  H64  0.020

