# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun  5 01:40:15 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: 2-amino-N'-{3-[(E)-{2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]hydrazinylidene}methyl]benzylidene}-3-(1H-indol-2-yl)propanehydrazide (non-preferred name)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(Cc1[nH]c2ccccc2c1)C(=O)N/N=C/c3cccc(\C=N\NC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c3
#
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
 61P  61P  '2-amino-N'-{3-[(E)-{2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]hydrazinylidene}methyl]benzylidene}-3-(1H-indol-2-yl)propanehydrazide (non-preferred name)'  ligand  70  40  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_61P
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
 61P  C11  C  C1    0  -0.070    2.3985   1.1685  -0.4084
 61P  C12  C  CR6   0   0.087    1.1376   1.8775  -0.2031
 61P  C13  C  CR16  0  -0.290    1.0667   3.2697  -0.1364
 61P  C14  C  CR16  0  -0.221   -0.1560   3.8916   0.0633
 61P  C15  C  CR16  0  -0.291   -1.3161   3.1455   0.2006
 61P  N4   N  N     0  -0.183   -3.5987   1.4307   0.4576
 61P  O1   O  O     0  -0.456   -6.1537   2.2641   0.8463
 61P  C18  C  C     0   0.557   -5.8966   1.0790   0.7883
 61P  C19  C  CH1   0  -0.225   -6.9670   0.0026   0.8612
 61P  C20  C  CH2   0  -0.548   -7.4922  -0.2623  -0.5700
 61P  C21  C  CR5   0   0.009   -8.5494  -1.3153  -0.5962
 61P  C28  C  CR56  0   0.018   -9.9617  -1.1390  -0.4186
 61P  C27  C  CR16  0  -0.376  -10.7864  -0.0234  -0.2246
 61P  C26  C  CR16  0  -0.267  -12.1485  -0.2108  -0.0979
 61P  C25  C  CR16  0  -0.286  -12.7130  -1.4965  -0.1583
 61P  C24  C  CR16  0  -0.304  -11.9268  -2.6160  -0.3493
 61P  C23  C  CR56  0   0.353  -10.5521  -2.4217  -0.4794
 61P  N7   N  NR15  0  -0.684   -9.5475  -3.3214  -0.6786
 61P  C22  C  CR15  0  -0.076   -8.3549  -2.6604  -0.7498
 61P  N6   N  NH2   0  -0.786   -7.9614   0.4116   1.8279
 61P  N5   N  NH1   0  -0.513   -4.6394   0.5957   0.6050
 61P  C16  C  CR6   0   0.088   -1.2613   1.7523   0.1361
 61P  C29  C  CR16  0  -0.374   -0.0312   1.1323  -0.0683
 61P  H1   H  H     0   0.249    2.3402   0.0811  -0.4988
 61P  H4   H  HCR6  0   0.264    1.9654   3.8626  -0.2423
 61P  H5   H  HCR6  0   0.267   -0.2054   4.9712   0.1125
 61P  H6   H  HCR6  0   0.265   -2.2639   3.6418   0.3619
 61P  H8   H  HCH1  0   0.264   -6.5211  -0.9296   1.2219
 61P  H9   H  HCH2  0   0.249   -7.8791   0.6742  -0.9838
 61P  H10  H  HCH2  0   0.255   -6.6568  -0.5621  -1.2088
 61P  H11  H  HCR6  0   0.237  -10.3672   0.9748  -0.1762
 61P  H12  H  HCR6  0   0.246  -12.7958   0.6437   0.0519
 61P  H13  H  HCR6  0   0.249  -13.7844  -1.6110  -0.0552
 61P  H14  H  HCR6  0   0.258  -12.3616  -3.6066  -0.3966
 61P  H15  H  HNR5  0   0.409   -9.6613  -4.3165  -0.7730
 61P  H16  H  HCR5  0   0.281   -7.4372  -3.2041  -0.9136
 61P  H17  H  HNH2  0   0.343   -8.4228   1.2586   1.5189
 61P  H18  H  HNH2  0   0.360   -8.6787  -0.2996   1.8952
 61P  H20  H  HNH1  0   0.412   -4.4865  -0.4070   0.5792
 61P  H21  H  H     0   0.248   -2.2960  -0.1654   0.2484
 61P  H23  H  HCR6  0   0.260    0.0190   0.0499  -0.1175
 61P  N1   N  N     0  -0.184    3.5014   1.7961  -0.4729
 61P  N2   N  NH1   0  -0.512    4.6181   1.0771  -0.6720
 61P  C3   C  C     0   0.559    5.8318   1.6858  -0.7137
 61P  C4   C  CH1   0  -0.227    7.0021   0.7249  -0.8574
 61P  O2   O  O     0  -0.453    5.9834   2.8846  -0.6014
 61P  N3   N  NH2   0  -0.785    8.0155   1.3548  -1.6718
 61P  C7   C  CH2   0  -0.552    7.4527   0.3071   0.5652
 61P  C8   C  CR5   0   0.356    8.6137  -0.6233   0.5228
 61P  N8   N  NR15  0  -0.723    9.9013  -0.1615   0.6081
 61P  C2   C  CR15  0  -0.450    8.6393  -1.9791   0.3389
 61P  C6   C  CR56  0   0.075   10.0109  -2.3769   0.3156
 61P  C9   C  CR56  0   0.332   10.7771  -1.2024   0.4920
 61P  C5   C  CR16  0  -0.310   12.1698  -1.2202   0.5288
 61P  C10  C  CR16  0  -0.351   10.6735  -3.6016   0.1669
 61P  C30  C  CR16  0  -0.272   12.0543  -3.6237   0.1995
 61P  C1   C  CR16  0  -0.287   12.7952  -2.4439   0.3797
 61P  H2   H  HNH1  0   0.413    4.5537   0.0707  -0.7852
 61P  H3   H  HCH1  0   0.275    6.6708  -0.1788  -1.3774
 61P  H7   H  HNH2  0   0.346    8.3827   2.1739  -1.2033
 61P  H19  H  HNH2  0   0.359    8.7920   0.7205  -1.8054
 61P  H22  H  HCH2  0   0.269    7.7095   1.2028   1.1383
 61P  H24  H  HCH2  0   0.272    6.6240  -0.1775   1.0852
 61P  H25  H  HNR5  0   0.405   10.1586   0.7979   0.7726
 61P  H26  H  HCR5  0   0.246    7.7748  -2.6165   0.2344
 61P  H27  H  HCR6  0   0.258   12.7425  -0.3119   0.6679
 61P  H28  H  HCR6  0   0.244   10.1120  -4.5170   0.0251
 61P  H29  H  HCR6  0   0.245   12.5783  -4.5638   0.0828
 61P  H30  H  HCR6  0   0.248   13.8761  -2.4939   0.4009
 61P  C17  C  C1    0  -0.071   -2.4495   0.9159   0.2856

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
 61P  C14  C15  aromatic  1.386  0.020  1.386
 61P  C14  C13  aromatic  1.386  0.020  1.386
 61P  C15  C16  aromatic  1.396  0.020  1.396
 61P  C13  C12  aromatic  1.396  0.020  1.396
 61P  C16  C17  single    1.461  0.020  1.461
 61P  C16  C29  aromatic  1.393  0.020  1.393
 61P  C17  N4   double    1.271  0.020  1.271
 61P  C12  C29  aromatic  1.393  0.020  1.393
 61P  C12  C11  single    1.461  0.020  1.461
 61P  N4   N5   single    1.342  0.020  1.342
 61P  N5   C18  single    1.359  0.020  1.359
 61P  C18  C19  single    1.520  0.020  1.520
 61P  C18  O1   double    1.214  0.020  1.214
 61P  C19  N6   single    1.446  0.020  1.446
 61P  C19  C20  single    1.547  0.020  1.547
 61P  C26  C27  aromatic  1.381  0.020  1.381
 61P  C26  C25  aromatic  1.406  0.020  1.406
 61P  C27  C28  aromatic  1.401  0.020  1.401
 61P  C25  C24  aromatic  1.381  0.020  1.381
 61P  C28  C21  aromatic  1.434  0.020  1.434
 61P  C28  C23  aromatic  1.413  0.020  1.413
 61P  C20  C21  single    1.492  0.020  1.492
 61P  C24  C23  aromatic  1.394  0.020  1.394
 61P  C21  C22  aromatic  1.368  0.020  1.368
 61P  C23  N7   aromatic  1.363  0.020  1.363
 61P  C22  N7   aromatic  1.365  0.020  1.365
 61P  C11  H1   single    0.930  0.020  1.080
 61P  C13  H4   single    0.930  0.020  1.080
 61P  C14  H5   single    0.930  0.020  1.080
 61P  C15  H6   single    0.930  0.020  1.080
 61P  C19  H8   single    0.970  0.020  1.090
 61P  C20  H9   single    0.970  0.020  1.090
 61P  C20  H10  single    0.970  0.020  1.090
 61P  C27  H11  single    0.930  0.020  1.080
 61P  C26  H12  single    0.930  0.020  1.080
 61P  C25  H13  single    0.930  0.020  1.080
 61P  C24  H14  single    0.930  0.020  1.080
 61P  N7   H15  single    0.860  0.020  1.020
 61P  C22  H16  single    0.930  0.020  1.080
 61P  N6   H17  single    0.890  0.020  1.040
 61P  N6   H18  single    0.890  0.020  1.040
 61P  N5   H20  single    0.860  0.020  1.020
 61P  C17  H21  single    0.930  0.020  1.080
 61P  C29  H23  single    0.930  0.020  1.080
 61P  C11  N1   double    1.271  0.020  1.271
 61P  N1   N2   single    1.343  0.020  1.343
 61P  N2   C3   single    1.358  0.020  1.358
 61P  C3   C4   single    1.521  0.020  1.521
 61P  C3   O2   double    1.214  0.020  1.214
 61P  C4   N3   single    1.445  0.020  1.445
 61P  C4   C7   single    1.550  0.020  1.550
 61P  C7   C8   single    1.488  0.020  1.488
 61P  C8   N8   aromatic  1.371  0.020  1.371
 61P  C8   C2   aromatic  1.368  0.020  1.368
 61P  N8   C9   aromatic  1.365  0.020  1.365
 61P  C2   C6   aromatic  1.428  0.020  1.428
 61P  C6   C9   aromatic  1.413  0.020  1.413
 61P  C9   C5   aromatic  1.393  0.020  1.393
 61P  C6   C10  aromatic  1.400  0.020  1.400
 61P  C10  C30  aromatic  1.381  0.020  1.381
 61P  C5   C1   aromatic  1.382  0.020  1.382
 61P  C30  C1   aromatic  1.405  0.020  1.405
 61P  N2   H2   single    0.860  0.020  1.020
 61P  C4   H3   single    0.970  0.020  1.090
 61P  N3   H7   single    0.890  0.020  1.040
 61P  N3   H19  single    0.890  0.020  1.040
 61P  C7   H22  single    0.970  0.020  1.090
 61P  C7   H24  single    0.970  0.020  1.090
 61P  N8   H25  single    0.860  0.020  1.020
 61P  C2   H26  single    0.930  0.020  1.080
 61P  C5   H27  single    0.930  0.020  1.080
 61P  C10  H28  single    0.930  0.020  1.080
 61P  C30  H29  single    0.930  0.020  1.080
 61P  C1   H30  single    0.930  0.020  1.080

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
 61P  N1   C11  H1   122.25  3.000
 61P  N1   C11  C12  121.10  3.000
 61P  H1   C11  C12  116.65  3.000
 61P  C29  C12  C13  119.11  3.000
 61P  C29  C12  C11  118.57  3.000
 61P  C13  C12  C11  122.33  3.000
 61P  H4   C13  C14  120.06  3.000
 61P  H4   C13  C12  119.98  3.000
 61P  C14  C13  C12  119.95  3.000
 61P  H5   C14  C15  119.63  3.000
 61P  H5   C14  C13  119.64  3.000
 61P  C15  C14  C13  120.73  3.000
 61P  H6   C15  C16  119.94  3.000
 61P  H6   C15  C14  120.07  3.000
 61P  C16  C15  C14  119.99  3.000
 61P  C17  N4   N5   117.64  3.000
 61P  N5   C18  C19  113.96  3.000
 61P  C19  C18  O1   122.67  3.000
 61P  N5   C18  O1   123.33  3.000
 61P  H8   C19  N6   107.50  3.000
 61P  H8   C19  C20  107.29  3.000
 61P  N6   C19  C20  115.68  3.000
 61P  H8   C19  C18  109.40  3.000
 61P  C20  C19  C18  108.42  3.000
 61P  N6   C19  C18  108.43  3.000
 61P  H10  C20  H9   106.48  3.000
 61P  H10  C20  C21  109.73  3.000
 61P  H9   C20  C21  110.29  3.000
 61P  H10  C20  C19  109.15  3.000
 61P  H9   C20  C19  108.85  3.000
 61P  C21  C20  C19  112.18  3.000
 61P  C22  C21  C28  105.95  3.000
 61P  C22  C21  C20  126.52  3.000
 61P  C28  C21  C20  127.49  3.000
 61P  C23  C28  C27  118.87  3.000
 61P  C23  C28  C21  107.12  3.000
 61P  C27  C28  C21  134.01  3.000
 61P  H11  C27  C26  120.17  3.000
 61P  H11  C27  C28  120.79  3.000
 61P  C26  C27  C28  119.04  3.000
 61P  H12  C26  C25  119.21  3.000
 61P  H12  C26  C27  119.70  3.000
 61P  C25  C26  C27  121.09  3.000
 61P  H13  C25  C24  119.40  3.000
 61P  H13  C25  C26  119.36  3.000
 61P  C24  C25  C26  121.25  3.000
 61P  H14  C24  C23  121.28  3.000
 61P  H14  C24  C25  121.26  3.000
 61P  C23  C24  C25  117.46  3.000
 61P  N7   C23  C24  130.40  3.000
 61P  N7   C23  C28  107.31  3.000
 61P  C24  C23  C28  122.29  3.000
 61P  H15  N7   C22  124.94  3.000
 61P  H15  N7   C23  125.67  3.000
 61P  C22  N7   C23  109.38  3.000
 61P  H16  C22  N7   120.46  3.000
 61P  H16  C22  C21  129.30  3.000
 61P  N7   C22  C21  110.24  3.000
 61P  H18  N6   H17  106.56  3.000
 61P  H18  N6   C19  109.45  3.000
 61P  H17  N6   C19  110.23  3.000
 61P  H20  N5   C18  119.62  3.000
 61P  H20  N5   N4   119.68  3.000
 61P  C18  N5   N4   120.71  3.000
 61P  C29  C16  C17  118.59  3.000
 61P  C29  C16  C15  119.07  3.000
 61P  C17  C16  C15  122.33  3.000
 61P  H23  C29  C16  119.46  3.000
 61P  H23  C29  C12  119.39  3.000
 61P  C16  C29  C12  121.15  3.000
 61P  N2   N1   C11  117.70  3.000
 61P  H2   N2   C3   119.84  3.000
 61P  H2   N2   N1   119.65  3.000
 61P  C3   N2   N1   120.50  3.000
 61P  O2   C3   C4   122.45  3.000
 61P  O2   C3   N2   123.47  3.000
 61P  C4   C3   N2   114.03  3.000
 61P  H3   C4   C7   107.56  3.000
 61P  H3   C4   N3   107.74  3.000
 61P  C7   C4   N3   115.54  3.000
 61P  H3   C4   C3   109.49  3.000
 61P  C7   C4   C3   107.90  3.000
 61P  N3   C4   C3   108.52  3.000
 61P  H19  N3   H7   106.86  3.000
 61P  H19  N3   C4   109.85  3.000
 61P  H7   N3   C4   110.26  3.000
 61P  H24  C7   H22  106.98  3.000
 61P  H24  C7   C8   109.16  3.000
 61P  H22  C7   C8   110.10  3.000
 61P  H24  C7   C4   109.65  3.000
 61P  H22  C7   C4   109.17  3.000
 61P  C8   C7   C4   111.67  3.000
 61P  C2   C8   N8   108.94  3.000
 61P  C2   C8   C7   129.62  3.000
 61P  N8   C8   C7   121.36  3.000
 61P  H25  N8   C9   125.21  3.000
 61P  H25  N8   C8   124.84  3.000
 61P  C9   N8   C8   109.91  3.000
 61P  H26  C2   C6   127.10  3.000
 61P  H26  C2   C8   125.68  3.000
 61P  C6   C2   C8   107.22  3.000
 61P  C10  C6   C9   118.92  3.000
 61P  C10  C6   C2   134.40  3.000
 61P  C9   C6   C2   106.68  3.000
 61P  C5   C9   C6   122.31  3.000
 61P  C5   C9   N8   130.44  3.000
 61P  C6   C9   N8   107.25  3.000
 61P  H27  C5   C1   121.14  3.000
 61P  H27  C5   C9   121.42  3.000
 61P  C1   C5   C9   117.43  3.000
 61P  H28  C10  C30  120.51  3.000
 61P  H28  C10  C6   120.51  3.000
 61P  C30  C10  C6   118.98  3.000
 61P  H29  C30  C1   119.20  3.000
 61P  H29  C30  C10  119.69  3.000
 61P  C1   C30  C10  121.11  3.000
 61P  H30  C1   C30  119.37  3.000
 61P  H30  C1   C5   119.38  3.000
 61P  C30  C1   C5   121.25  3.000
 61P  H21  C17  C16  116.67  3.000
 61P  H21  C17  N4   122.17  3.000
 61P  C16  C17  N4   121.16  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
 61P  CONST_01  C15  C14  C13  C12     0.00   0.0  0
 61P  CONST_02  C15  C16  C29  C12     0.00   0.0  0
 61P  CONST_03  C16  C15  C14  C13     0.00   0.0  0
 61P  CONST_04  C16  C29  C12  C13     0.00   0.0  0
 61P  CONST_05  C29  C16  C15  C14     0.00   0.0  0
 61P  CONST_06  C29  C12  C13  C14     0.00   0.0  0
 61P  CONST_07  C26  C27  C28  C21   180.00   0.0  0
 61P  CONST_08  C24  C23  C28  C21   180.00   0.0  0
 61P  CONST_09  N7   C23  C28  C21     0.00   0.0  0
 61P  CONST_10  C23  N7   C22  C21     0.00   0.0  0
 61P  CONST_11  C25  C26  C27  C28     0.00   0.0  0
 61P  CONST_12  N7   C22  C21  C28     0.00   0.0  0
 61P  CONST_13  C25  C24  C23  C28     0.00   0.0  0
 61P  CONST_14  C22  N7   C23  C28     0.00   0.0  0
 61P  CONST_15  C24  C25  C26  C27     0.00   0.0  0
 61P  CONST_16  C22  C21  C28  C27   180.00   0.0  0
 61P  CONST_17  C24  C23  C28  C27     0.00   0.0  0
 61P  CONST_18  N7   C23  C28  C27   180.00   0.0  0
 61P  CONST_19  C23  C28  C27  C26     0.00   0.0  0
 61P  CONST_20  C23  C24  C25  C26     0.00   0.0  0
 61P  CONST_21  N7   C23  C24  C25   180.00   0.0  0
 61P  CONST_22  C22  N7   C23  C24   180.00   0.0  0
 61P  CONST_23  C22  C21  C28  C23     0.00   0.0  0
 61P  CONST_24  C6   C9   N8   C8      0.00   0.0  0
 61P  CONST_25  C5   C9   N8   C8    180.00   0.0  0
 61P  CONST_26  C9   C6   C2   C8      0.00   0.0  0
 61P  CONST_27  C10  C6   C2   C8    180.00   0.0  0
 61P  CONST_28  C6   C2   C8   N8      0.00   0.0  0
 61P  CONST_29  C2   C6   C9   N8      0.00   0.0  0
 61P  CONST_30  C10  C6   C9   N8    180.00   0.0  0
 61P  CONST_31  C1   C5   C9   N8    180.00   0.0  0
 61P  CONST_32  C9   N8   C8   C2      0.00   0.0  0
 61P  CONST_33  C5   C9   C6   C2    180.00   0.0  0
 61P  CONST_34  C30  C10  C6   C2    180.00   0.0  0
 61P  CONST_35  C1   C5   C9   C6      0.00   0.0  0
 61P  CONST_36  C1   C30  C10  C6      0.00   0.0  0
 61P  CONST_37  C30  C10  C6   C9      0.00   0.0  0
 61P  CONST_38  C30  C1   C5   C9      0.00   0.0  0
 61P  CONST_39  C10  C6   C9   C5      0.00   0.0  0
 61P  CONST_40  C10  C30  C1   C5      0.00   0.0  0
 61P  CONST_41  C14  C13  C12  C11   180.00   0.0  0
 61P  CONST_42  C16  C29  C12  C11   180.00   0.0  0
 61P  CONST_43  C17  C16  C29  C12   180.00   0.0  0
 61P  CONST_44  C17  C16  C15  C14   180.00   0.0  0
 61P  CONST_45  C27  C28  C21  C20     0.00   0.0  0
 61P  CONST_46  C23  C28  C21  C20   180.00   0.0  0
 61P  CONST_47  N7   C22  C21  C20   180.00   0.0  0
 61P  CONST_48  C9   N8   C8   C7    180.00   0.0  0
 61P  CONST_49  C6   C2   C8   C7    180.00   0.0  0
 61P  CONST_50  H5   C14  C13  C12   180.00   0.0  0
 61P  CONST_51  H6   C15  C14  C13   180.00   0.0  0
 61P  CONST_52  H23  C29  C12  C13   180.00   0.0  0
 61P  CONST_53  H4   C13  C14  C15   180.00   0.0  0
 61P  CONST_54  H11  C27  C28  C21     0.00   0.0  0
 61P  CONST_55  H15  N7   C22  C21   180.00   0.0  0
 61P  CONST_56  H12  C26  C27  C28   180.00   0.0  0
 61P  CONST_57  H16  C22  C21  C28   180.00   0.0  0
 61P  CONST_58  H14  C24  C23  C28   180.00   0.0  0
 61P  CONST_59  H13  C25  C26  C27   180.00   0.0  0
 61P  CONST_60  H26  C2   C8   N8    180.00   0.0  0
 61P  CONST_61  H27  C5   C9   N8      0.00   0.0  0
 61P  CONST_62  H25  N8   C8   C2    180.00   0.0  0
 61P  CONST_63  H28  C10  C6   C2      0.00   0.0  0
 61P  CONST_64  H29  C30  C10  C6    180.00   0.0  0
 61P  CONST_65  H30  C1   C5   C9    180.00   0.0  0
 61P  CONST_66  C19  C18  N5   N4    180.00   0.0  0
 61P  CONST_67  O1   C18  N5   N4      0.00   0.0  0
 61P  CONST_68  C4   C3   N2   N1    180.00   0.0  0
 61P  CONST_69  O2   C3   N2   N1      0.00   0.0  0
 61P  CONST_70  H20  N5   C18  O1    180.00   0.0  0
 61P  CONST_71  H2   N2   C3   C4      0.00   0.0  0
 61P  Var_01    N1   C11  C12  C13     3.35  30.0  2
 61P  Var_02    N4   C17  C16  C15     1.34  30.0  2
 61P  Var_03    C28  C21  C20  C19    87.57  30.0  2
 61P  Var_04    N8   C8   C7   C4     93.42  30.0  2
 61P  Var_05    C16  C17  N4   N5   -179.11   0.0  2
 61P  Var_06    C3   N2   N1   C11  -178.19  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
 61P  chir_01  C19  C18  N6  C20  negativ
 61P  chir_02  C4   C3   N3  C7   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
 61P  plan-1  C11  0.020
 61P  plan-1  C12  0.020
 61P  plan-1  C13  0.020
 61P  plan-1  C14  0.020
 61P  plan-1  C15  0.020
 61P  plan-1  C16  0.020
 61P  plan-1  C29  0.020
 61P  plan-1  H4   0.020
 61P  plan-1  H5   0.020
 61P  plan-1  H6   0.020
 61P  plan-1  H23  0.020
 61P  plan-1  C17  0.020
 61P  plan-2  C11  0.020
 61P  plan-2  C12  0.020
 61P  plan-2  H1   0.020
 61P  plan-2  N1   0.020
 61P  plan-2  N2   0.020
 61P  plan-3  C20  0.020
 61P  plan-3  C21  0.020
 61P  plan-3  C28  0.020
 61P  plan-3  C27  0.020
 61P  plan-3  C26  0.020
 61P  plan-3  C25  0.020
 61P  plan-3  C24  0.020
 61P  plan-3  C23  0.020
 61P  plan-3  N7   0.020
 61P  plan-3  C22  0.020
 61P  plan-3  H11  0.020
 61P  plan-3  H12  0.020
 61P  plan-3  H13  0.020
 61P  plan-3  H14  0.020
 61P  plan-3  H15  0.020
 61P  plan-3  H16  0.020
 61P  plan-4  C7   0.020
 61P  plan-4  C8   0.020
 61P  plan-4  N8   0.020
 61P  plan-4  C2   0.020
 61P  plan-4  C6   0.020
 61P  plan-4  C9   0.020
 61P  plan-4  C5   0.020
 61P  plan-4  C10  0.020
 61P  plan-4  C30  0.020
 61P  plan-4  C1   0.020
 61P  plan-4  H25  0.020
 61P  plan-4  H26  0.020
 61P  plan-4  H27  0.020
 61P  plan-4  H28  0.020
 61P  plan-4  H29  0.020
 61P  plan-4  H30  0.020
 61P  plan-5  N4   0.020
 61P  plan-5  O1   0.020
 61P  plan-5  C18  0.020
 61P  plan-5  C19  0.020
 61P  plan-5  N5   0.020
 61P  plan-5  H20  0.020
 61P  plan-6  N1   0.020
 61P  plan-6  N2   0.020
 61P  plan-6  C3   0.020
 61P  plan-6  C4   0.020
 61P  plan-6  O2   0.020
 61P  plan-6  H2   0.020
 61P  plan-7  N4   0.020
 61P  plan-7  N5   0.020
 61P  plan-7  C16  0.020
 61P  plan-7  H21  0.020
 61P  plan-7  C17  0.020

