# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun 11 10:22:12 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: 1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-morpholin-4-ylcarbonyl-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(Cc4ccccc4)cc23)[C@H](C[NH2+]1)C(=O)N5CCOCC5
#
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
 7J6  7J6  1-[3,3-dimethyl-6-(phenylmethyl)-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-morpholin-4-ylcarbonyl-piperazin-4-ium-1-yl]ethanone  ligand  74  36  .  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_7J6
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
 7J6  C1   C  CH3   0  -0.673  -3.2397   5.3243  -1.8112
 7J6  C2   C  CH1   0  -0.152  -3.0306   4.2487  -0.7681
 7J6  C3   C  CH2   0  -0.285  -1.7936   3.4163  -1.0257
 7J6  N4   N  NT    0  -0.416  -1.6111   2.3707  -0.0327
 7J6  C5   C  CH2   0  -0.445  -0.3455   1.7007  -0.2387
 7J6  C6   C  C     0   0.556   0.7947   2.4740   0.3962
 7J6  C10  C  CR5   0  -0.170   4.3802   1.7831   0.8828
 7J6  C11  C  CH3   0  -0.647   5.6356   2.4709   0.3593
 7J6  C12  C  CH3   0  -0.643   4.6316   1.2089   2.2809
 7J6  C13  C  CR56  0   0.185   3.9098   0.6829  -0.0289
 7J6  C15  C  CR16  0  -0.166   4.1064  -1.2065  -1.2533
 7J6  C16  C  CR6   0   0.090   2.7546  -1.2177  -1.5588
 7J6  C19  C  CR16  0  -0.339   0.2093  -3.5521  -1.3488
 7J6  C21  C  CR16  0  -0.272   0.5365  -5.4587   0.0837
 7J6  C22  C  CR16  0  -0.238   1.9103  -5.3415  -0.0910
 7J6  C23  C  CR16  0  -0.297   2.4262  -4.3334  -0.8918
 7J6  C24  C  CR16  0  -0.255   1.9454  -0.1912  -1.0659
 7J6  C25  C  CR56  0   0.367   2.5393   0.7909  -0.2898
 7J6  C26  C  CH1   0  -0.216  -2.7387   1.4627  -0.0013
 7J6  C27  C  CH2   0  -0.315  -4.0316   2.2350   0.2454
 7J6  C35  C  CH2   0  -0.185  -2.7575  -2.9273   1.7381
 7J6  C36  C  CH2   0  -0.335  -3.2749  -1.5940   2.2463
 7J6  O7   O  O     0  -0.461   0.6144   3.5392   0.9547
 7J6  N8   N  NR5   0  -0.610   2.0491   1.9480   0.3212
 7J6  C9   C  CH2   0  -0.259   3.1659   2.7276   0.8834
 7J6  N14  N  N     0  -0.397   4.6768  -0.2743  -0.4899
 7J6  C18  C  CR6   0   0.169   1.5827  -3.4258  -1.5299
 7J6  C20  C  CR16  0  -0.241  -0.3127  -4.5624  -0.5490
 7J6  N28  N  NT2   1  -0.653  -4.2022   3.3197  -0.7486
 7J6  C29  C  C     0   0.533  -2.6226   0.5032   1.1977
 7J6  N31  N  NT    0  -0.466  -3.3206  -0.6459   1.1418
 7J6  C32  C  CH2   0  -0.350  -4.1248  -1.1482   0.0387
 7J6  C33  C  CH2   0  -0.176  -3.5897  -2.5017  -0.4002
 7J6  O34  O  O2    0  -0.479  -3.5416  -3.4155   0.6701
 7J6  H38  H  HCH3  0   0.265  -4.1453   5.8980  -1.6171
 7J6  H39  H  HCH3  0   0.269  -2.3978   6.0135  -1.7855
 7J6  H37  H  HCH3  0   0.248  -3.3022   4.9027  -2.8151
 7J6  H40  H  HCH1  0   0.312  -2.9879   4.6830   0.2313
 7J6  H42  H  HCH2  0   0.231  -1.8388   3.0103  -2.0508
 7J6  H41  H  HCH2  0   0.289  -0.9394   4.0904  -0.9925
 7J6  H44  H  HCH2  0   0.289  -0.3602   0.7019   0.1993
 7J6  H43  H  HCH2  0   0.274  -0.1367   1.5625  -1.3102
 7J6  H47  H  HCH3  0   0.238   5.9106   3.3094   1.0014
 7J6  H48  H  HCH3  0   0.238   6.4752   1.7760   0.3361
 7J6  H49  H  HCH3  0   0.234   5.4885   2.8556  -0.6509
 7J6  H52  H  HCH3  0   0.236   3.7326   0.7469   2.6923
 7J6  H50  H  HCH3  0   0.238   5.4177   0.4538   2.2516
 7J6  H51  H  HCH3  0   0.238   4.9452   2.0011   2.9632
 7J6  H53  H  HCR6  0   0.255   4.7600  -1.9799  -1.6433
 7J6  H58  H  HCR6  0   0.256   0.1306  -6.2473   0.7040
 7J6  H59  H  HCR6  0   0.256   2.5804  -6.0404   0.3932
 7J6  H60  H  HCR6  0   0.247   3.4990  -4.2554  -1.0268
 7J6  H61  H  HCR6  0   0.265   0.8976  -0.1971  -1.3241
 7J6  H62  H  HCH1  0   0.282  -2.8230   0.9062  -0.9466
 7J6  H63  H  HCH2  0   0.324  -4.9046   1.5895   0.1785
 7J6  H64  H  HCH2  0   0.319  -4.0175   2.7073   1.2268
 7J6  H72  H  HCH2  0   0.211  -1.7097  -2.8128   1.4271
 7J6  H71  H  HCH2  0   0.251  -2.7926  -3.6705   2.5349
 7J6  H74  H  HCH2  0   0.258  -4.2826  -1.7064   2.6576
 7J6  H73  H  HCH2  0   0.278  -2.6292  -1.2194   3.0359
 7J6  H46  H  HCH2  0   0.264   2.9163   3.0756   1.8840
 7J6  H45  H  HCH2  0   0.263   3.3409   3.6055   0.2565
 7J6  H57  H  HCR6  0   0.259  -1.3837  -4.6536  -0.4213
 7J6  H66  H  HNT2  0   0.481  -5.0579   3.8357  -0.5369
 7J6  H68  H  HCH2  0   0.268  -5.1608  -1.2452   0.3766
 7J6  H67  H  HCH2  0   0.276  -4.1282  -0.4750  -0.8134
 7J6  H69  H  HCH2  0   0.254  -4.2396  -2.9249  -1.1668
 7J6  H70  H  HCH2  0   0.208  -2.5918  -2.3635  -0.8406
 7J6  H65  H  HNT2  0   0.464  -4.3500   2.9237  -1.6807
 7J6  O30  O  O     0  -0.467  -1.9578   0.8301   2.1665
 7J6  C17  C  CH2   0  -0.632   2.1601  -2.3258  -2.3882
 7J6  H56  H  HCR6  0   0.248  -0.4615  -2.8616  -1.8475
 7J6  H55  H  HCH2  0   0.275   1.3844  -1.9181  -3.0389
 7J6  H54  H  HCH2  0   0.278   2.9306  -2.7427  -3.0403

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
 7J6  C20  C19  aromatic  1.390  0.020  1.390
 7J6  C20  C21  aromatic  1.387  0.020  1.387
 7J6  C19  C18  aromatic  1.391  0.020  1.391
 7J6  N14  C15  aromatic  1.333  0.020  1.333
 7J6  N14  C13  aromatic  1.310  0.020  1.310
 7J6  C15  C16  aromatic  1.386  0.020  1.386
 7J6  C12  C10  single    1.532  0.020  1.532
 7J6  C11  C10  single    1.524  0.020  1.524
 7J6  C21  C22  aromatic  1.390  0.020  1.390
 7J6  C13  C10  single    1.504  0.020  1.504
 7J6  C13  C25  aromatic  1.399  0.020  1.399
 7J6  C10  C9   single    1.538  0.020  1.538
 7J6  C18  C17  single    1.510  0.020  1.510
 7J6  C18  C23  aromatic  1.394  0.020  1.394
 7J6  C16  C17  single    1.506  0.020  1.506
 7J6  C16  C24  aromatic  1.397  0.020  1.397
 7J6  C22  C23  aromatic  1.387  0.020  1.387
 7J6  C25  C24  aromatic  1.385  0.020  1.385
 7J6  C25  N8   single    1.397  0.020  1.397
 7J6  C9   N8   single    1.473  0.020  1.473
 7J6  N8   C6   single    1.362  0.020  1.362
 7J6  C33  O34  single    1.408  0.020  1.408
 7J6  C33  C32  single    1.520  0.020  1.520
 7J6  O34  C35  single    1.412  0.020  1.412
 7J6  C6   O7   double    1.216  0.020  1.216
 7J6  C6   C5   single    1.517  0.020  1.517
 7J6  C35  C36  single    1.518  0.020  1.518
 7J6  C5   N4   single    1.447  0.020  1.447
 7J6  C32  N31  single    1.455  0.020  1.455
 7J6  C36  N31  single    1.456  0.020  1.456
 7J6  N31  C29  single    1.346  0.020  1.346
 7J6  N4   C3   single    1.453  0.020  1.453
 7J6  N4   C26  single    1.448  0.020  1.448
 7J6  C29  O30  double    1.220  0.020  1.220
 7J6  C29  C26  single    1.540  0.020  1.540
 7J6  C3   C2   single    1.513  0.020  1.513
 7J6  C26  C27  single    1.526  0.020  1.526
 7J6  C2   C1   single    1.513  0.020  1.513
 7J6  C2   N28  single    1.495  0.020  1.495
 7J6  C27  N28  single    1.481  0.020  1.481
 7J6  C1   H38  single    0.970  0.020  1.090
 7J6  C1   H39  single    0.970  0.020  1.090
 7J6  C1   H37  single    0.970  0.020  1.090
 7J6  C2   H40  single    0.970  0.020  1.090
 7J6  C3   H42  single    0.970  0.020  1.090
 7J6  C3   H41  single    0.970  0.020  1.090
 7J6  C5   H44  single    0.970  0.020  1.090
 7J6  C5   H43  single    0.970  0.020  1.090
 7J6  C11  H47  single    0.970  0.020  1.090
 7J6  C11  H48  single    0.970  0.020  1.090
 7J6  C11  H49  single    0.970  0.020  1.090
 7J6  C12  H52  single    0.970  0.020  1.090
 7J6  C12  H50  single    0.970  0.020  1.090
 7J6  C12  H51  single    0.970  0.020  1.090
 7J6  C15  H53  single    0.930  0.020  1.080
 7J6  C19  H56  single    0.930  0.020  1.080
 7J6  C21  H58  single    0.930  0.020  1.080
 7J6  C22  H59  single    0.930  0.020  1.080
 7J6  C23  H60  single    0.930  0.020  1.080
 7J6  C24  H61  single    0.930  0.020  1.080
 7J6  C26  H62  single    0.970  0.020  1.090
 7J6  C27  H63  single    0.970  0.020  1.090
 7J6  C27  H64  single    0.970  0.020  1.090
 7J6  C35  H72  single    0.970  0.020  1.090
 7J6  C35  H71  single    0.970  0.020  1.090
 7J6  C36  H74  single    0.970  0.020  1.090
 7J6  C36  H73  single    0.970  0.020  1.090
 7J6  C9   H46  single    0.970  0.020  1.090
 7J6  C9   H45  single    0.970  0.020  1.090
 7J6  C17  H55  single    0.970  0.020  1.090
 7J6  C17  H54  single    0.970  0.020  1.090
 7J6  C20  H57  single    0.930  0.020  1.080
 7J6  N28  H66  single    0.890  0.020  1.040
 7J6  C32  H68  single    0.970  0.020  1.090
 7J6  C32  H67  single    0.970  0.020  1.090
 7J6  C33  H69  single    0.970  0.020  1.090
 7J6  C33  H70  single    0.970  0.020  1.090
 7J6  N28  H65  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
 7J6  H37  C1   H39  108.11  3.000
 7J6  H37  C1   H38  108.65  3.000
 7J6  H39  C1   H38  107.79  3.000
 7J6  H37  C1   C2   111.58  3.000
 7J6  H39  C1   C2   109.09  3.000
 7J6  H38  C1   C2   111.50  3.000
 7J6  H40  C2   N28  105.43  3.000
 7J6  H40  C2   C3   110.06  3.000
 7J6  N28  C2   C3   107.52  3.000
 7J6  H40  C2   C1   110.74  3.000
 7J6  N28  C2   C1   110.02  3.000
 7J6  C3   C2   C1   112.75  3.000
 7J6  H41  C3   H42  106.76  3.000
 7J6  H41  C3   N4   109.03  3.000
 7J6  H42  C3   N4   112.03  3.000
 7J6  H41  C3   C2   107.20  3.000
 7J6  H42  C3   C2   109.09  3.000
 7J6  N4   C3   C2   112.47  3.000
 7J6  C26  N4   C5   113.20  3.000
 7J6  C26  N4   C3   111.60  3.000
 7J6  C5   N4   C3   110.23  3.000
 7J6  H43  C5   H44  106.17  3.000
 7J6  H43  C5   C6   109.21  3.000
 7J6  H44  C5   C6   107.99  3.000
 7J6  H43  C5   N4   111.28  3.000
 7J6  H44  C5   N4   110.80  3.000
 7J6  C6   C5   N4   111.21  3.000
 7J6  N8   C6   O7   120.00  3.000
 7J6  O7   C6   C5   121.82  3.000
 7J6  N8   C6   C5   118.18  3.000
 7J6  C9   C10  C13  101.68  3.000
 7J6  C9   C10  C12  111.05  3.000
 7J6  C13  C10  C12  109.28  3.000
 7J6  C9   C10  C11  111.92  3.000
 7J6  C13  C10  C11  112.30  3.000
 7J6  C12  C10  C11  110.33  3.000
 7J6  H49  C11  H48  108.00  3.000
 7J6  H49  C11  H47  107.93  3.000
 7J6  H48  C11  H47  107.95  3.000
 7J6  H49  C11  C10  111.48  3.000
 7J6  H48  C11  C10  110.73  3.000
 7J6  H47  C11  C10  110.62  3.000
 7J6  H51  C12  H50  108.19  3.000
 7J6  H51  C12  H52  107.95  3.000
 7J6  H50  C12  H52  108.12  3.000
 7J6  H51  C12  C10  110.21  3.000
 7J6  H50  C12  C10  110.69  3.000
 7J6  H52  C12  C10  111.56  3.000
 7J6  N14  C13  C25  124.34  3.000
 7J6  C25  C13  C10  111.28  3.000
 7J6  N14  C13  C10  124.36  3.000
 7J6  H53  C15  N14  116.52  3.000
 7J6  H53  C15  C16  120.17  3.000
 7J6  N14  C15  C16  123.31  3.000
 7J6  C17  C16  C24  120.41  3.000
 7J6  C24  C16  C15  118.77  3.000
 7J6  C17  C16  C15  120.81  3.000
 7J6  H56  C19  C20  119.68  3.000
 7J6  H56  C19  C18  119.55  3.000
 7J6  C20  C19  C18  120.77  3.000
 7J6  H58  C21  C20  120.17  3.000
 7J6  H58  C21  C22  120.28  3.000
 7J6  C20  C21  C22  119.55  3.000
 7J6  H59  C22  C23  119.82  3.000
 7J6  H59  C22  C21  120.08  3.000
 7J6  C23  C22  C21  120.10  3.000
 7J6  H60  C23  C18  119.67  3.000
 7J6  H60  C23  C22  119.49  3.000
 7J6  C18  C23  C22  120.84  3.000
 7J6  H61  C24  C25  123.64  3.000
 7J6  H61  C24  C16  118.29  3.000
 7J6  C25  C24  C16  118.05  3.000
 7J6  N8   C25  C24  132.97  3.000
 7J6  N8   C25  C13  109.02  3.000
 7J6  C24  C25  C13  118.00  3.000
 7J6  H62  C26  C29  111.08  3.000
 7J6  H62  C26  C27  109.27  3.000
 7J6  C29  C26  C27  104.68  3.000
 7J6  H62  C26  N4   110.98  3.000
 7J6  C27  C26  N4   110.23  3.000
 7J6  C29  C26  N4   110.42  3.000
 7J6  H64  C27  H63  108.84  3.000
 7J6  H64  C27  N28  106.77  3.000
 7J6  H63  C27  N28  107.51  3.000
 7J6  H64  C27  C26  110.74  3.000
 7J6  H63  C27  C26  111.70  3.000
 7J6  N28  C27  C26  111.09  3.000
 7J6  H71  C35  H72  107.97  3.000
 7J6  H71  C35  O34  107.41  3.000
 7J6  H72  C35  O34  110.58  3.000
 7J6  H71  C35  C36  110.07  3.000
 7J6  H72  C35  C36  109.16  3.000
 7J6  O34  C35  C36  111.57  3.000
 7J6  H73  C36  H74  108.04  3.000
 7J6  H73  C36  N31  110.20  3.000
 7J6  H74  C36  N31  108.85  3.000
 7J6  H73  C36  C35  110.10  3.000
 7J6  H74  C36  C35  110.46  3.000
 7J6  N31  C36  C35  109.18  3.000
 7J6  C9   N8   C25  109.82  3.000
 7J6  C9   N8   C6   118.20  3.000
 7J6  C25  N8   C6   131.83  3.000
 7J6  H45  C9   H46  107.89  3.000
 7J6  H45  C9   N8   109.12  3.000
 7J6  H46  C9   N8   110.25  3.000
 7J6  H45  C9   C10  111.50  3.000
 7J6  H46  C9   C10  112.19  3.000
 7J6  N8   C9   C10  105.86  3.000
 7J6  C15  N14  C13  117.51  3.000
 7J6  C17  C18  C23  120.21  3.000
 7J6  C23  C18  C19  118.61  3.000
 7J6  C17  C18  C19  121.18  3.000
 7J6  H57  C20  C21  119.83  3.000
 7J6  H57  C20  C19  120.04  3.000
 7J6  C21  C20  C19  120.14  3.000
 7J6  H65  N28  H66  105.27  3.000
 7J6  H65  N28  C27  110.15  3.000
 7J6  H66  N28  C27  109.11  3.000
 7J6  H65  N28  C2   109.97  3.000
 7J6  H66  N28  C2   110.20  3.000
 7J6  C27  N28  C2   111.93  3.000
 7J6  N31  C29  O30  123.00  3.000
 7J6  O30  C29  C26  119.51  3.000
 7J6  N31  C29  C26  117.42  3.000
 7J6  C32  N31  C29  127.82  3.000
 7J6  C29  N31  C36  120.54  3.000
 7J6  C32  N31  C36  111.57  3.000
 7J6  H67  C32  H68  107.12  3.000
 7J6  H67  C32  C33  109.06  3.000
 7J6  H68  C32  C33  110.09  3.000
 7J6  H67  C32  N31  112.50  3.000
 7J6  H68  C32  N31  108.66  3.000
 7J6  C33  C32  N31  109.38  3.000
 7J6  H70  C33  H69  107.95  3.000
 7J6  H70  C33  O34  110.79  3.000
 7J6  H69  C33  O34  107.63  3.000
 7J6  H70  C33  C32  108.85  3.000
 7J6  H69  C33  C32  109.80  3.000
 7J6  O34  C33  C32  111.73  3.000
 7J6  C33  O34  C35  111.69  3.000
 7J6  H54  C17  H55  106.73  3.000
 7J6  H54  C17  C18  109.34  3.000
 7J6  H55  C17  C18  109.83  3.000
 7J6  H54  C17  C16  109.34  3.000
 7J6  H55  C17  C16  109.50  3.000
 7J6  C18  C17  C16  111.95  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
 7J6  CONST_01  C16  C15  N14  C13    0.00   0.0  0
 7J6  CONST_02  C16  C24  C25  C13    0.00   0.0  0
 7J6  CONST_03  C25  C13  N14  C15    0.00   0.0  0
 7J6  CONST_04  C25  C24  C16  C15    0.00   0.0  0
 7J6  CONST_05  C22  C21  C20  C19    0.00   0.0  0
 7J6  CONST_06  C22  C23  C18  C19    0.00   0.0  0
 7J6  CONST_07  C18  C19  C20  C21    0.00   0.0  0
 7J6  CONST_08  C18  C23  C22  C21    0.00   0.0  0
 7J6  CONST_09  C20  C19  C18  C23    0.00   0.0  0
 7J6  CONST_10  C20  C21  C22  C23    0.00   0.0  0
 7J6  CONST_11  N14  C15  C16  C24    0.00   0.0  0
 7J6  CONST_12  N14  C13  C25  C24    0.00   0.0  0
 7J6  CONST_13  C17  C18  C23  C22  180.00   0.0  0
 7J6  CONST_14  C17  C16  C24  C25  180.00   0.0  0
 7J6  CONST_15  C17  C16  C15  N14  180.00   0.0  0
 7J6  CONST_16  C20  C19  C18  C17  180.00   0.0  0
 7J6  CONST_17  C32  N31  C29  C26    0.00   0.0  0
 7J6  CONST_18  C36  N31  C29  C26  180.00   0.0  0
 7J6  CONST_19  H53  C15  N14  C13  180.00   0.0  0
 7J6  CONST_20  H61  C24  C25  C13  180.00   0.0  0
 7J6  CONST_21  H58  C21  C20  C19  180.00   0.0  0
 7J6  CONST_22  H60  C23  C18  C19  180.00   0.0  0
 7J6  CONST_23  H56  C19  C20  C21  180.00   0.0  0
 7J6  CONST_24  H57  C20  C21  C22  180.00   0.0  0
 7J6  CONST_25  H59  C22  C23  C18  180.00   0.0  0
 7J6  CONST_26  C25  N8   C6   C5     0.00   0.0  0
 7J6  CONST_27  C9   N8   C6   C5   180.00   0.0  0
 7J6  CONST_28  O7   C6   N8   C25  180.00   0.0  0
 7J6  CONST_29  C32  N31  C29  O30  180.00   0.0  0
 7J6  CONST_30  C36  N31  C29  O30    0.00   0.0  0
 7J6  CONST_31  C9   N8   C6   O7     0.00   0.0  0
 7J6  Var_01    C26  N4   C3   C2    59.50  30.0  1
 7J6  Var_02    C26  C27  N28  C2   -55.85  30.0  1
 7J6  Var_03    C25  N8   C9   C10  -13.97  30.0  1
 7J6  Var_04    N8   C9   C10  C13   14.85  30.0  1
 7J6  Var_05    C9   N8   C25  C13    6.76  30.0  1
 7J6  Var_06    C9   C10  C13  C25  -11.62  30.0  1
 7J6  Var_07    C32  C33  O34  C35  -57.20  30.0  1
 7J6  Var_08    C32  N31  C36  C35   56.12  30.0  1
 7J6  Var_09    C33  C32  N31  C36  -55.75  30.0  1
 7J6  Var_10    O34  C33  C32  N31   55.68  30.0  1
 7J6  Var_11    O34  C35  C36  N31  -56.34  30.0  1
 7J6  Var_12    C18  C17  C16  C15   94.47  30.0  2
 7J6  Var_13    C19  C18  C17  C16  103.94  30.0  3
 7J6  Var_14    C6   C5   N4   C3    82.68  30.0  1
 7J6  Var_15    N8   C6   C5   N4   178.09  30.0  1
 7J6  Var_16    H52  C12  C10  C13  -58.39  30.0  3
 7J6  Var_17    H47  C11  C10  C13  175.87  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
 7J6  chir_01  C2   C3  C1   N28  negativ
 7J6  chir_02  C26  N4  C27  C29  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
 7J6  plan-1  C19  0.020
 7J6  plan-1  C21  0.020
 7J6  plan-1  C22  0.020
 7J6  plan-1  C23  0.020
 7J6  plan-1  C18  0.020
 7J6  plan-1  C20  0.020
 7J6  plan-1  H58  0.020
 7J6  plan-1  H59  0.020
 7J6  plan-1  H60  0.020
 7J6  plan-1  H57  0.020
 7J6  plan-1  C17  0.020
 7J6  plan-1  H56  0.020
 7J6  plan-2  C10  0.020
 7J6  plan-2  C13  0.020
 7J6  plan-2  C15  0.020
 7J6  plan-2  C16  0.020
 7J6  plan-2  C24  0.020
 7J6  plan-2  C25  0.020
 7J6  plan-2  N8   0.020
 7J6  plan-2  N14  0.020
 7J6  plan-2  H53  0.020
 7J6  plan-2  H61  0.020
 7J6  plan-2  C17  0.020
 7J6  plan-3  C5   0.020
 7J6  plan-3  C6   0.020
 7J6  plan-3  C25  0.020
 7J6  plan-3  O7   0.020
 7J6  plan-3  N8   0.020
 7J6  plan-3  C9   0.020
 7J6  plan-4  C26  0.020
 7J6  plan-4  C36  0.020
 7J6  plan-4  C29  0.020
 7J6  plan-4  N31  0.020
 7J6  plan-4  C32  0.020
 7J6  plan-4  O30  0.020

