# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 11 16:25:47 2020
#   Inital geometry file: a 177 line input string
#   Ligand name: 1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc23)[C@H](C[NH2+]1)CN5CCOC[C@H]5C
#
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
 7H9  7H9  1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone  ligand  78  37  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_7H9
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
 7H9  C1   C  CH3   0  -0.674   3.0677  -4.8976  -2.5925
 7H9  C2   C  CH1   0  -0.138   2.7588  -4.0810  -1.3569
 7H9  C3   C  CH2   0  -0.269   2.1659  -2.7194  -1.6712
 7H9  N4   N  NT    0  -0.428   1.9332  -1.9762  -0.4522
 7H9  C5   C  CH2   0  -0.446   0.9078  -0.9753  -0.5214
 7H9  C6   C  C     0   0.568   1.2404   0.2620  -1.3383
 7H9  C10  C  CR5   0  -0.168  -0.3343   3.5853  -1.7109
 7H9  C11  C  CH3   0  -0.652   0.3830   4.6892  -0.9296
 7H9  C12  C  CH3   0  -0.647  -1.0892   4.1922  -2.8907
 7H9  C13  C  CR56  0   0.189  -1.2578   2.8207  -0.8006
 7H9  C15  C  CR16  0  -0.177  -3.0529   2.5210   0.5439
 7H9  C16  C  CR6   0   0.065  -2.7258   1.1964   0.7822
 7H9  C19  C  CR16  0  -0.272  -4.9966  -0.9509   0.0655
 7H9  C21  C  CR6   0   0.511  -4.7391  -3.2979  -0.2358
 7H9  C23  C  CR16  0  -0.397  -3.7428  -3.3418   0.7174
 7H9  C24  C  CR16  0  -0.305  -3.3792  -2.1590   1.3495
 7H9  C25  C  CR16  0  -0.227  -1.5868   0.6679   0.1713
 7H9  C26  C  CR56  0   0.357  -0.8167   1.5061  -0.6145
 7H9  C27  C  CH1   0  -0.093   3.1722  -1.6803   0.2510
 7H9  C28  C  CH2   0  -0.315   2.9710  -0.9075   1.5547
 7H9  C31  C  CH2   0  -0.196   3.5107   2.6827   0.6657
 7H9  C35  C  CH3   0  -0.707   0.8887   0.5097   3.1442
 7H9  C36  C  CH2   0  -0.294   3.8165  -3.0070   0.6291
 7H9  O7   O  O     0  -0.472   2.2420   0.3182  -2.0297
 7H9  N8   N  NR5   0  -0.614   0.3644   1.3082  -1.3279
 7H9  C9   C  CH2   0  -0.271   0.6433   2.4829  -2.1713
 7H9  N14  N  N     0  -0.397  -2.3346   3.3211  -0.2467
 7H9  C18  C  CR6   0   0.124  -3.9939  -0.9519   1.0336
 7H9  C20  C  CR16  0  -0.396  -5.3789  -2.1195  -0.5745
 7H9  N29  N  NT    0  -0.432   2.6720   0.5023   1.3809
 7H9  C30  C  CH2   0  -0.317   3.8435   1.2294   0.9137
 7H9  O32  O  O2    0  -0.482   3.0007   3.3016   1.8232
 7H9  C33  C  CH2   0  -0.160   1.8818   2.6020   2.3076
 7H9  C34  C  CH1   0  -0.087   2.1685   1.1341   2.6041
 7H9  N37  N  NT2   1  -0.658   4.0154  -3.8550  -0.5747
 7H9  H39  H  HCH3  0   0.262   3.5205  -5.8549  -2.3353
 7H9  H40  H  HCH3  0   0.266   2.1414  -5.1021  -3.1270
 7H9  H38  H  HCH3  0   0.246   3.7381  -4.3657  -3.2690
 7H9  H41  H  HCH1  0   0.302   2.0935  -4.6273  -0.6869
 7H9  H43  H  HCH2  0   0.231   2.8270  -2.1962  -2.3775
 7H9  H42  H  HCH2  0   0.274   1.2149  -2.8832  -2.1804
 7H9  H44  H  HCH2  0   0.288   0.0192  -1.4421  -0.9620
 7H9  H45  H  HCH2  0   0.275   0.6289  -0.6777   0.4856
 7H9  H48  H  HCH3  0   0.241   1.0612   5.2395  -1.5837
 7H9  H49  H  HCH3  0   0.240  -0.3372   5.3958  -0.5160
 7H9  H50  H  HCH3  0   0.237   0.9700   4.2887  -0.1019
 7H9  H53  H  HCH3  0   0.235  -1.6183   3.4287  -3.4624
 7H9  H51  H  HCH3  0   0.237  -1.8196   4.9242  -2.5458
 7H9  H52  H  HCH3  0   0.238  -0.3973   4.6998  -3.5650
 7H9  H54  H  HCR6  0   0.257  -3.9348   2.9553   1.0025
 7H9  H57  H  HCR6  0   0.261  -5.4901  -0.0223  -0.1958
 7H9  H59  H  HCR6  0   0.280  -3.2589  -4.2772   0.9657
 7H9  H60  H  HCR6  0   0.263  -2.6008  -2.1859   2.1026
 7H9  H61  H  HCR6  0   0.264  -1.3621  -0.3766   0.3199
 7H9  H62  H  HCH1  0   0.251   3.8795  -1.1465  -0.4018
 7H9  H64  H  HCH2  0   0.263   2.1539  -1.3924   2.0902
 7H9  H63  H  HCH2  0   0.232   3.8691  -1.0412   2.1807
 7H9  H67  H  HCH2  0   0.240   4.4073   3.2278   0.3671
 7H9  H68  H  HCH2  0   0.199   2.7856   2.7525  -0.1568
 7H9  H73  H  HCH3  0   0.226   0.0973   0.5075   2.3933
 7H9  H74  H  HCH3  0   0.250   1.0231  -0.5099   3.5007
 7H9  H72  H  HCH3  0   0.250   0.5329   1.0933   3.9939
 7H9  H75  H  HCH2  0   0.306   4.7957  -2.8598   1.0795
 7H9  H76  H  HCH2  0   0.293   3.1831  -3.5691   1.3147
 7H9  H47  H  HCH2  0   0.270   0.4833   2.2186  -3.2193
 7H9  H46  H  HCH2  0   0.262   1.6835   2.7870  -2.0656
 7H9  H58  H  HCR6  0   0.280  -6.1604  -2.1145  -1.3228
 7H9  H66  H  HCH2  0   0.251   4.1986   0.8035  -0.0245
 7H9  H65  H  HCH2  0   0.208   4.6728   1.1570   1.6390
 7H9  H70  H  HCH2  0   0.238   1.5599   3.1043   3.2214
 7H9  H69  H  HCH2  0   0.189   1.0513   2.6526   1.5850
 7H9  H71  H  HCH1  0   0.207   2.9360   1.0855   3.3982
 7H9  H78  H  HNT2  0   0.476   4.4140  -4.7515  -0.2921
 7H9  H77  H  HNT2  0   0.459   4.7195  -3.4241  -1.1782
 7H9  C17  C  CH2   0  -0.603  -3.5659   0.3346   1.6902
 7H9  F22  F  F     0  -0.317  -5.1002  -4.4348  -0.8547
 7H9  H55  H  HCH2  0   0.276  -2.9975   0.1066   2.5961
 7H9  H56  H  HCH2  0   0.276  -4.4423   0.9007   2.0126

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
 7H9  C23  C24  aromatic  1.390  0.020  1.390
 7H9  C23  C21  aromatic  1.380  0.020  1.380
 7H9  C24  C18  aromatic  1.391  0.020  1.391
 7H9  N14  C15  aromatic  1.335  0.020  1.335
 7H9  N14  C13  aromatic  1.310  0.020  1.310
 7H9  C15  C16  aromatic  1.385  0.020  1.385
 7H9  F22  C21  single    1.344  0.020  1.344
 7H9  C11  C10  single    1.531  0.020  1.531
 7H9  C12  C10  single    1.526  0.020  1.526
 7H9  C21  C20  aromatic  1.383  0.020  1.383
 7H9  C13  C10  single    1.505  0.020  1.505
 7H9  C13  C26  aromatic  1.399  0.020  1.399
 7H9  C18  C17  single    1.507  0.020  1.507
 7H9  C18  C19  aromatic  1.394  0.020  1.394
 7H9  C10  C9   single    1.544  0.020  1.544
 7H9  C16  C17  single    1.508  0.020  1.508
 7H9  C16  C25  aromatic  1.396  0.020  1.396
 7H9  C20  C19  aromatic  1.386  0.020  1.386
 7H9  C26  C25  aromatic  1.383  0.020  1.383
 7H9  C26  N8   single    1.394  0.020  1.394
 7H9  C9   N8   single    1.473  0.020  1.473
 7H9  N8   C6   single    1.365  0.020  1.365
 7H9  C33  O32  single    1.406  0.020  1.406
 7H9  C33  C34  single    1.525  0.020  1.525
 7H9  O32  C31  single    1.408  0.020  1.408
 7H9  C6   O7   double    1.218  0.020  1.218
 7H9  C6   C5   single    1.520  0.020  1.520
 7H9  C31  C30  single    1.511  0.020  1.511
 7H9  C35  C34  single    1.523  0.020  1.523
 7H9  C34  N29  single    1.466  0.020  1.466
 7H9  C5   N4   single    1.435  0.020  1.435
 7H9  N29  C30  single    1.456  0.020  1.456
 7H9  N29  C28  single    1.452  0.020  1.452
 7H9  N4   C3   single    1.446  0.020  1.446
 7H9  N4   C27  single    1.455  0.020  1.455
 7H9  C28  C27  single    1.529  0.020  1.529
 7H9  C3   C2   single    1.518  0.020  1.518
 7H9  C27  C36  single    1.523  0.020  1.523
 7H9  C2   C1   single    1.513  0.020  1.513
 7H9  C2   N37  single    1.497  0.020  1.497
 7H9  C36  N37  single    1.486  0.020  1.486
 7H9  C1   H39  single    0.970  0.020  1.090
 7H9  C1   H40  single    0.970  0.020  1.090
 7H9  C1   H38  single    0.970  0.020  1.090
 7H9  C2   H41  single    0.970  0.020  1.090
 7H9  C3   H43  single    0.970  0.020  1.090
 7H9  C3   H42  single    0.970  0.020  1.090
 7H9  C5   H44  single    0.970  0.020  1.090
 7H9  C5   H45  single    0.970  0.020  1.090
 7H9  C11  H48  single    0.970  0.020  1.090
 7H9  C11  H49  single    0.970  0.020  1.090
 7H9  C11  H50  single    0.970  0.020  1.090
 7H9  C12  H53  single    0.970  0.020  1.090
 7H9  C12  H51  single    0.970  0.020  1.090
 7H9  C12  H52  single    0.970  0.020  1.090
 7H9  C15  H54  single    0.930  0.020  1.080
 7H9  C19  H57  single    0.930  0.020  1.080
 7H9  C23  H59  single    0.930  0.020  1.080
 7H9  C24  H60  single    0.930  0.020  1.080
 7H9  C25  H61  single    0.930  0.020  1.080
 7H9  C27  H62  single    0.970  0.020  1.090
 7H9  C28  H64  single    0.970  0.020  1.090
 7H9  C28  H63  single    0.970  0.020  1.090
 7H9  C31  H67  single    0.970  0.020  1.090
 7H9  C31  H68  single    0.970  0.020  1.090
 7H9  C35  H73  single    0.970  0.020  1.090
 7H9  C35  H74  single    0.970  0.020  1.090
 7H9  C35  H72  single    0.970  0.020  1.090
 7H9  C36  H75  single    0.970  0.020  1.090
 7H9  C36  H76  single    0.970  0.020  1.090
 7H9  C9   H47  single    0.970  0.020  1.090
 7H9  C9   H46  single    0.970  0.020  1.090
 7H9  C17  H55  single    0.970  0.020  1.090
 7H9  C17  H56  single    0.970  0.020  1.090
 7H9  C20  H58  single    0.930  0.020  1.080
 7H9  C30  H66  single    0.970  0.020  1.090
 7H9  C30  H65  single    0.970  0.020  1.090
 7H9  C33  H70  single    0.970  0.020  1.090
 7H9  C33  H69  single    0.970  0.020  1.090
 7H9  C34  H71  single    0.970  0.020  1.090
 7H9  N37  H78  single    0.890  0.020  1.040
 7H9  N37  H77  single    0.890  0.020  1.040

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
 7H9  H38  C1   H40  108.06  3.000
 7H9  H38  C1   H39  108.62  3.000
 7H9  H40  C1   H39  107.72  3.000
 7H9  H38  C1   C2   111.64  3.000
 7H9  H40  C1   C2   109.18  3.000
 7H9  H39  C1   C2   111.48  3.000
 7H9  H41  C2   N37  105.46  3.000
 7H9  H41  C2   C3   109.76  3.000
 7H9  N37  C2   C3   107.50  3.000
 7H9  H41  C2   C1   110.84  3.000
 7H9  N37  C2   C1   109.68  3.000
 7H9  C3   C2   C1   113.25  3.000
 7H9  H42  C3   H43  107.19  3.000
 7H9  H42  C3   N4   109.29  3.000
 7H9  H43  C3   N4   113.17  3.000
 7H9  H42  C3   C2   107.60  3.000
 7H9  H43  C3   C2   108.96  3.000
 7H9  N4   C3   C2   110.44  3.000
 7H9  C27  N4   C5   119.34  3.000
 7H9  C27  N4   C3   112.02  3.000
 7H9  C5   N4   C3   115.64  3.000
 7H9  H45  C5   H44  106.32  3.000
 7H9  H45  C5   C6   109.35  3.000
 7H9  H44  C5   C6   107.94  3.000
 7H9  H45  C5   N4   109.27  3.000
 7H9  H44  C5   N4   107.56  3.000
 7H9  C6   C5   N4   115.95  3.000
 7H9  N8   C6   O7   119.78  3.000
 7H9  O7   C6   C5   121.50  3.000
 7H9  N8   C6   C5   118.67  3.000
 7H9  C9   C10  C13  101.90  3.000
 7H9  C9   C10  C12  111.51  3.000
 7H9  C13  C10  C12  111.47  3.000
 7H9  C9   C10  C11  111.74  3.000
 7H9  C13  C10  C11  110.19  3.000
 7H9  C12  C10  C11  109.85  3.000
 7H9  H50  C11  H49  107.79  3.000
 7H9  H50  C11  H48  107.79  3.000
 7H9  H49  C11  H48  108.12  3.000
 7H9  H50  C11  C10  112.00  3.000
 7H9  H49  C11  C10  110.57  3.000
 7H9  H48  C11  C10  110.43  3.000
 7H9  H52  C12  H51  107.94  3.000
 7H9  H52  C12  H53  108.02  3.000
 7H9  H51  C12  H53  108.10  3.000
 7H9  H52  C12  C10  110.43  3.000
 7H9  H51  C12  C10  110.72  3.000
 7H9  H53  C12  C10  111.52  3.000
 7H9  N14  C13  C26  124.17  3.000
 7H9  C26  C13  C10  111.37  3.000
 7H9  N14  C13  C10  124.46  3.000
 7H9  H54  C15  N14  116.62  3.000
 7H9  H54  C15  C16  120.14  3.000
 7H9  N14  C15  C16  123.24  3.000
 7H9  C17  C16  C25  120.11  3.000
 7H9  C25  C16  C15  118.64  3.000
 7H9  C17  C16  C15  121.25  3.000
 7H9  H57  C19  C20  119.05  3.000
 7H9  H57  C19  C18  119.72  3.000
 7H9  C20  C19  C18  121.23  3.000
 7H9  F22  C21  C20  118.93  3.000
 7H9  C20  C21  C23  122.04  3.000
 7H9  F22  C21  C23  119.03  3.000
 7H9  H59  C23  C24  120.96  3.000
 7H9  H59  C23  C21  120.60  3.000
 7H9  C24  C23  C21  118.44  3.000
 7H9  H60  C24  C18  119.80  3.000
 7H9  H60  C24  C23  118.89  3.000
 7H9  C18  C24  C23  121.31  3.000
 7H9  H61  C25  C26  123.31  3.000
 7H9  H61  C25  C16  118.43  3.000
 7H9  C26  C25  C16  118.25  3.000
 7H9  N8   C26  C25  132.57  3.000
 7H9  N8   C26  C13  109.41  3.000
 7H9  C25  C26  C13  118.00  3.000
 7H9  H62  C27  C36  107.33  3.000
 7H9  H62  C27  C28  110.19  3.000
 7H9  C36  C27  C28  106.52  3.000
 7H9  H62  C27  N4   111.05  3.000
 7H9  C36  C27  N4   107.65  3.000
 7H9  C28  C27  N4   113.76  3.000
 7H9  H63  C28  H64  106.11  3.000
 7H9  H63  C28  N29  110.70  3.000
 7H9  H64  C28  N29  109.65  3.000
 7H9  H63  C28  C27  108.39  3.000
 7H9  H64  C28  C27  107.01  3.000
 7H9  N29  C28  C27  114.58  3.000
 7H9  H68  C31  H67  107.80  3.000
 7H9  H68  C31  O32  110.39  3.000
 7H9  H67  C31  O32  107.64  3.000
 7H9  H68  C31  C30  109.22  3.000
 7H9  H67  C31  C30  110.14  3.000
 7H9  O32  C31  C30  111.56  3.000
 7H9  H72  C35  H74  106.63  3.000
 7H9  H72  C35  H73  107.50  3.000
 7H9  H74  C35  H73  108.25  3.000
 7H9  H72  C35  C34  109.34  3.000
 7H9  H74  C35  C34  113.35  3.000
 7H9  H73  C35  C34  111.49  3.000
 7H9  H76  C36  H75  109.43  3.000
 7H9  H76  C36  N37  107.04  3.000
 7H9  H75  C36  N37  106.99  3.000
 7H9  H76  C36  C27  111.09  3.000
 7H9  H75  C36  C27  111.46  3.000
 7H9  N37  C36  C27  110.66  3.000
 7H9  C9   N8   C26  109.89  3.000
 7H9  C9   N8   C6   119.06  3.000
 7H9  C26  N8   C6   131.05  3.000
 7H9  H46  C9   H47  107.49  3.000
 7H9  H46  C9   N8   110.37  3.000
 7H9  H47  C9   N8   109.19  3.000
 7H9  H46  C9   C10  112.12  3.000
 7H9  H47  C9   C10  111.47  3.000
 7H9  N8   C9   C10  106.20  3.000
 7H9  C15  N14  C13  117.64  3.000
 7H9  C17  C18  C24  121.10  3.000
 7H9  C17  C18  C19  120.43  3.000
 7H9  C24  C18  C19  118.45  3.000
 7H9  H58  C20  C21  120.50  3.000
 7H9  H58  C20  C19  120.97  3.000
 7H9  C21  C20  C19  118.54  3.000
 7H9  C34  N29  C30  109.20  3.000
 7H9  C30  N29  C28  110.96  3.000
 7H9  C34  N29  C28  112.92  3.000
 7H9  H65  C30  H66  107.17  3.000
 7H9  H65  C30  N29  111.16  3.000
 7H9  H66  C30  N29  110.08  3.000
 7H9  H65  C30  C31  109.65  3.000
 7H9  H66  C30  C31  107.83  3.000
 7H9  N29  C30  C31  110.83  3.000
 7H9  C33  O32  C31  110.66  3.000
 7H9  H69  C33  H70  107.80  3.000
 7H9  H69  C33  C34  108.26  3.000
 7H9  H70  C33  C34  109.62  3.000
 7H9  H69  C33  O32  110.55  3.000
 7H9  H70  C33  O32  107.12  3.000
 7H9  C34  C33  O32  113.36  3.000
 7H9  H71  C34  C33  108.21  3.000
 7H9  H71  C34  N29  110.00  3.000
 7H9  C33  C34  N29  108.50  3.000
 7H9  H71  C34  C35  108.10  3.000
 7H9  N29  C34  C35  114.07  3.000
 7H9  C33  C34  C35  107.80  3.000
 7H9  H77  N37  H78  105.34  3.000
 7H9  H77  N37  C36  109.26  3.000
 7H9  H78  N37  C36  109.22  3.000
 7H9  H77  N37  C2   109.46  3.000
 7H9  H78  N37  C2   109.86  3.000
 7H9  C36  N37  C2   113.39  3.000
 7H9  H56  C17  H55  106.30  3.000
 7H9  H56  C17  C18  110.08  3.000
 7H9  H55  C17  C18  109.31  3.000
 7H9  H56  C17  C16  109.19  3.000
 7H9  H55  C17  C16  109.18  3.000
 7H9  C18  C17  C16  112.58  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
 7H9  CONST_01  C16  C15  N14  C13     0.00   0.0  0
 7H9  CONST_02  C16  C25  C26  C13     0.00   0.0  0
 7H9  CONST_03  C26  C13  N14  C15     0.00   0.0  0
 7H9  CONST_04  C26  C25  C16  C15     0.00   0.0  0
 7H9  CONST_05  C23  C24  C18  C19     0.00   0.0  0
 7H9  CONST_06  C23  C21  C20  C19     0.00   0.0  0
 7H9  CONST_07  C18  C24  C23  C21     0.00   0.0  0
 7H9  CONST_08  C18  C19  C20  C21     0.00   0.0  0
 7H9  CONST_09  C20  C21  C23  C24     0.00   0.0  0
 7H9  CONST_10  C20  C19  C18  C24     0.00   0.0  0
 7H9  CONST_11  N14  C15  C16  C25     0.00   0.0  0
 7H9  CONST_12  N14  C13  C26  C25     0.00   0.0  0
 7H9  CONST_13  F22  C21  C20  C19   180.00   0.0  0
 7H9  CONST_14  C17  C18  C24  C23   180.00   0.0  0
 7H9  CONST_15  F22  C21  C23  C24   180.00   0.0  0
 7H9  CONST_16  C17  C16  C25  C26   180.00   0.0  0
 7H9  CONST_17  C17  C16  C15  N14   180.00   0.0  0
 7H9  CONST_18  C20  C19  C18  C17   180.00   0.0  0
 7H9  CONST_19  H54  C15  N14  C13   180.00   0.0  0
 7H9  CONST_20  H61  C25  C26  C13   180.00   0.0  0
 7H9  CONST_21  H60  C24  C18  C19   180.00   0.0  0
 7H9  CONST_22  H57  C19  C20  C21   180.00   0.0  0
 7H9  CONST_23  H58  C20  C21  C23   180.00   0.0  0
 7H9  CONST_24  H59  C23  C24  C18   180.00   0.0  0
 7H9  CONST_25  C26  N8   C6   C5      0.00   0.0  0
 7H9  CONST_26  C9   N8   C6   C5    180.00   0.0  0
 7H9  CONST_27  O7   C6   N8   C26   180.00   0.0  0
 7H9  CONST_28  C9   N8   C6   O7      0.00   0.0  0
 7H9  Var_01    C27  N4   C3   C2     63.97  30.0  1
 7H9  Var_02    C27  C36  N37  C2    -54.93  30.0  1
 7H9  Var_03    C26  N8   C9   C10    11.30  30.0  1
 7H9  Var_04    N8   C9   C10  C13   -10.12  30.0  1
 7H9  Var_05    C9   N8   C26  C13    -7.59  30.0  1
 7H9  Var_06    C9   C10  C13  C26     6.11  30.0  1
 7H9  Var_07    C34  C33  O32  C31    56.72  30.0  1
 7H9  Var_08    C34  N29  C30  C31   -57.82  30.0  1
 7H9  Var_09    O32  C31  C30  N29    57.55  30.0  1
 7H9  Var_10    C18  C17  C16  C15   127.04  30.0  2
 7H9  Var_11    C24  C18  C17  C16   103.77  30.0  3
 7H9  Var_12    C6   C5   N4   C3    -71.35  30.0  2
 7H9  Var_13    N8   C6   C5   N4   -173.25  30.0  2
 7H9  Var_14    H48  C11  C10  C13   179.42  30.0  3
 7H9  Var_15    H53  C12  C10  C13   -57.09  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
 7H9  chir_01  C2   C3   C1   N37  negativ
 7H9  chir_02  C27  N4   C36  C28  positiv
 7H9  chir_03  C34  N29  C33  C35  negativ

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
 7H9  plan-1  C19  0.020
 7H9  plan-1  C21  0.020
 7H9  plan-1  C23  0.020
 7H9  plan-1  C24  0.020
 7H9  plan-1  C18  0.020
 7H9  plan-1  C20  0.020
 7H9  plan-1  H57  0.020
 7H9  plan-1  H59  0.020
 7H9  plan-1  H60  0.020
 7H9  plan-1  H58  0.020
 7H9  plan-1  C17  0.020
 7H9  plan-1  F22  0.020
 7H9  plan-2  C10  0.020
 7H9  plan-2  C13  0.020
 7H9  plan-2  C15  0.020
 7H9  plan-2  C16  0.020
 7H9  plan-2  C25  0.020
 7H9  plan-2  C26  0.020
 7H9  plan-2  N8   0.020
 7H9  plan-2  N14  0.020
 7H9  plan-2  H54  0.020
 7H9  plan-2  H61  0.020
 7H9  plan-2  C17  0.020
 7H9  plan-3  C5   0.020
 7H9  plan-3  C6   0.020
 7H9  plan-3  C26  0.020
 7H9  plan-3  O7   0.020
 7H9  plan-3  N8   0.020
 7H9  plan-3  C9   0.020

