# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 16:52:33 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: 4-{[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino}-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1Nc2ncc3N(C)C(=O)[C@](F)(CN(C4CCCC4)c3n2)C=C)C(=O)NN5CCN(C)CC5
#
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
 1J3  1J3  4-{[(7R)-9-cyclopentyl-7-ethenyl-7-fluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl]amino}-3-methoxy-N-(4-methylpiperazin-1-yl)benzamide  ligand  77  40  .  2021-08-03  2022-07-21
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1J3
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
 1J3  C1   C  CH3   0  -0.435   1.7962   4.1607  -1.6550
 1J3  O2   O  O2    0  -0.486   1.1032   3.0416  -1.1367
 1J3  C3   C  CR6   0   0.348   1.8078   2.0291  -0.5952
 1J3  C4   C  CR16  0  -0.416   3.1848   1.9820  -0.5343
 1J3  C5   C  CR6   0  -0.044   3.8390   0.8866   0.0368
 1J3  C6   C  CR16  0  -0.310   3.0765  -0.1407   0.5711
 1J3  C7   C  CR16  0  -0.300   1.6888  -0.1024   0.5197
 1J3  C8   C  CR6   0   0.283   1.0286   0.9697  -0.0701
 1J3  N9   N  NH1   0  -0.763  -0.3424   1.1106  -0.1864
 1J3  C10  C  CR6   0   0.605  -1.3637   0.2584   0.1065
 1J3  N11  N  N     0  -0.458  -1.1236  -0.9293   0.6443
 1J3  C12  C  CR16  0  -0.009  -2.1756  -1.7020   0.8684
 1J3  C13  C  CR6   0   0.168  -3.4687  -1.3040   0.5880
 1J3  N14  N  NT    0  -0.555  -4.5786  -2.1324   0.8457
 1J3  C15  C  CH3   0  -0.545  -4.7684  -2.6643   2.1914
 1J3  C16  C  C     0   0.522  -5.5961  -2.2977  -0.0345
 1J3  O17  O  O     0  -0.448  -6.6264  -2.8660   0.2735
 1J3  C18  C  CT    0   0.185  -5.4124  -1.7202  -1.4468
 1J3  F19  F  F     0  -0.360  -4.1437  -2.0909  -1.8885
 1J3  C20  C  CH2   0  -0.346  -5.4889  -0.1812  -1.4352
 1J3  N21  N  NT    0  -0.512  -4.8853   0.4863  -0.2978
 1J3  C22  C  CH1   0  -0.078  -5.7773   0.8020   0.8210
 1J3  C23  C  CH2   0  -0.466  -5.0616   1.4278   2.0152
 1J3  C24  C  CH2   0  -0.450  -6.2153   2.0342   2.8060
 1J3  C25  C  CH2   0  -0.444  -7.1300   2.6412   1.7310
 1J3  C26  C  CH2   0  -0.451  -6.8257   1.8596   0.4344
 1J3  C27  C  CR6   0   0.432  -3.6165  -0.0220   0.0440
 1J3  N28  N  N     0  -0.447  -2.5735   0.7379  -0.2013
 1J3  C29  C  C1    0  -0.213  -6.4416  -2.2656  -2.3863
 1J3  C30  C  C2    0  -0.516  -6.1704  -2.8681  -3.5348
 1J3  C31  C  C     0   0.534   5.3306   0.9164   0.0590
 1J3  O32  O  O     0  -0.473   5.9489   1.9621  -0.0560
 1J3  N33  N  NH1   0  -0.522   5.9293  -0.2861   0.2015
 1J3  N34  N  NT    0  -0.288   7.3001  -0.3951   0.2697
 1J3  C35  C  CH2   0  -0.284   7.7459  -0.8629   1.5737
 1J3  C36  C  CH2   0  -0.292   9.2621  -0.8671   1.6107
 1J3  N37  N  NT    0  -0.413   9.7956  -1.7041   0.5555
 1J3  C38  C  CH3   0  -0.519  11.2365  -1.7922   0.6153
 1J3  C39  C  CH2   0  -0.290   9.3424  -1.2330  -0.7376
 1J3  C40  C  CH2   0  -0.288   7.8274  -1.2216  -0.8041
 1J3  H1   H  HCH3  0   0.266   1.0380   4.8507  -2.0151
 1J3  H2   H  HCH3  0   0.234   2.3932   4.6571  -0.8862
 1J3  H3   H  HCH3  0   0.234   2.4477   3.8836  -2.4873
 1J3  H4   H  HCR6  0   0.284   3.7762   2.7916  -0.9390
 1J3  H5   H  HCR6  0   0.250   3.5332  -0.9882   1.0652
 1J3  H6   H  HCR6  0   0.292   1.1211  -0.9130   0.9447
 1J3  H7   H  HNH1  0   0.414  -0.6554   1.9724  -0.6081
 1J3  H8   H  HCR6  0   0.292  -1.9756  -2.6809   1.2921
 1J3  H9   H  HCH3  0   0.253  -5.5939  -2.1602   2.6968
 1J3  H10  H  HCH3  0   0.262  -4.9754  -3.7319   2.1637
 1J3  H11  H  HCH3  0   0.261  -3.8643  -2.5028   2.7700
 1J3  H12  H  HCH2  0   0.286  -5.0229   0.1544  -2.3670
 1J3  H13  H  HCH2  0   0.276  -6.5343   0.1236  -1.4921
 1J3  H14  H  HCH1  0   0.223  -6.3076  -0.0894   1.1887
 1J3  H15  H  HCH2  0   0.244  -4.4767   0.7153   2.5999
 1J3  H16  H  HCH2  0   0.233  -4.3825   2.2128   1.6685
 1J3  H17  H  HCH2  0   0.225  -6.7417   1.2459   3.3505
 1J3  H18  H  HCH2  0   0.238  -5.8815   2.7647   3.5431
 1J3  H19  H  HCH2  0   0.234  -8.1812   2.5816   2.0127
 1J3  H20  H  HCH2  0   0.232  -6.9006   3.6984   1.5911
 1J3  H21  H  HCH2  0   0.235  -6.3968   2.5173  -0.3240
 1J3  H22  H  HCH2  0   0.239  -7.7224   1.4117   0.0047
 1J3  H23  H  H     0   0.281  -7.4700  -2.0977  -2.0910
 1J3  H24  H  H     0   0.251  -6.9737  -3.2010  -4.1777
 1J3  H25  H  H     0   0.253  -5.1641  -3.0560  -3.8828
 1J3  H26  H  HNH1  0   0.397   5.3785  -1.1359   0.2001
 1J3  H27  H  HCH2  0   0.250   7.3644  -0.1869   2.3399
 1J3  H28  H  HCH2  0   0.206   7.3674  -1.8728   1.7941
 1J3  H29  H  HCH2  0   0.197   9.6235   0.1729   1.5333
 1J3  H30  H  HCH2  0   0.243   9.5932  -1.2518   2.5778
 1J3  H32  H  HCH3  0   0.234  11.5474  -2.1666   1.5915
 1J3  H33  H  HCH3  0   0.234  11.5999  -2.4883  -0.1423
 1J3  H34  H  HCH3  0   0.193  11.7397  -0.8266   0.4502
 1J3  H35  H  HCH2  0   0.197   9.7227  -0.2210  -0.9589
 1J3  H36  H  HCH2  0   0.243   9.7241  -1.8972  -1.5165
 1J3  H37  H  HCH2  0   0.206   7.4539  -2.2559  -0.7404
 1J3  H38  H  HCH2  0   0.252   7.5059  -0.8074  -1.7604

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
 1J3  C1   O2   single    1.415  0.020  1.415
 1J3  O2   C3   single    1.347  0.020  1.347
 1J3  O32  C31  double    1.220  0.020  1.220
 1J3  C4   C3   aromatic  1.379  0.020  1.379
 1J3  C4   C5   aromatic  1.398  0.020  1.398
 1J3  C3   C8   aromatic  1.416  0.020  1.416
 1J3  C31  C5   single    1.492  0.020  1.492
 1J3  C31  N33  single    1.351  0.020  1.351
 1J3  C5   C6   aromatic  1.386  0.020  1.386
 1J3  C8   N9   single    1.383  0.020  1.383
 1J3  C8   C7   aromatic  1.390  0.020  1.390
 1J3  N9   C10  single    1.362  0.020  1.362
 1J3  C6   C7   aromatic  1.389  0.020  1.389
 1J3  N33  N34  single    1.377  0.020  1.377
 1J3  N34  C35  single    1.455  0.020  1.455
 1J3  N34  C40  single    1.454  0.020  1.454
 1J3  N11  C10  aromatic  1.326  0.020  1.326
 1J3  N11  C12  aromatic  1.324  0.020  1.324
 1J3  C10  N28  aromatic  1.337  0.020  1.337
 1J3  C36  C35  single    1.517  0.020  1.517
 1J3  C36  N37  single    1.449  0.020  1.449
 1J3  C39  C40  single    1.517  0.020  1.517
 1J3  C39  N37  single    1.449  0.020  1.449
 1J3  C12  C13  aromatic  1.382  0.020  1.382
 1J3  N37  C38  single    1.445  0.020  1.445
 1J3  N28  C27  aromatic  1.314  0.020  1.314
 1J3  C13  C27  aromatic  1.401  0.020  1.401
 1J3  C13  N14  single    1.409  0.020  1.409
 1J3  C27  N21  single    1.409  0.020  1.409
 1J3  C15  N14  single    1.459  0.020  1.459
 1J3  N14  C16  single    1.356  0.020  1.356
 1J3  C22  N21  single    1.465  0.020  1.465
 1J3  C22  C26  single    1.539  0.020  1.539
 1J3  C22  C23  single    1.526  0.020  1.526
 1J3  N21  C20  single    1.450  0.020  1.450
 1J3  C26  C25  single    1.544  0.020  1.544
 1J3  C23  C24  single    1.525  0.020  1.525
 1J3  C16  O17  double    1.216  0.020  1.216
 1J3  C16  C18  single    1.537  0.020  1.537
 1J3  C24  C25  single    1.536  0.020  1.536
 1J3  C20  C18  single    1.541  0.020  1.541
 1J3  C29  C18  single    1.496  0.020  1.496
 1J3  C29  C30  double    1.325  0.020  1.325
 1J3  C18  F19  single    1.394  0.020  1.394
 1J3  C1   H1   single    0.970  0.020  1.090
 1J3  C1   H2   single    0.970  0.020  1.090
 1J3  C1   H3   single    0.970  0.020  1.090
 1J3  C4   H4   single    0.930  0.020  1.080
 1J3  C6   H5   single    0.930  0.020  1.080
 1J3  C7   H6   single    0.930  0.020  1.080
 1J3  N9   H7   single    0.860  0.020  1.020
 1J3  C12  H8   single    0.930  0.020  1.080
 1J3  C15  H9   single    0.970  0.020  1.090
 1J3  C15  H10  single    0.970  0.020  1.090
 1J3  C15  H11  single    0.970  0.020  1.090
 1J3  C20  H12  single    0.970  0.020  1.090
 1J3  C20  H13  single    0.970  0.020  1.090
 1J3  C22  H14  single    0.970  0.020  1.090
 1J3  C23  H15  single    0.970  0.020  1.090
 1J3  C23  H16  single    0.970  0.020  1.090
 1J3  C24  H17  single    0.970  0.020  1.090
 1J3  C24  H18  single    0.970  0.020  1.090
 1J3  C25  H19  single    0.970  0.020  1.090
 1J3  C25  H20  single    0.970  0.020  1.090
 1J3  C26  H21  single    0.970  0.020  1.090
 1J3  C26  H22  single    0.970  0.020  1.090
 1J3  C29  H23  single    0.930  0.020  1.080
 1J3  C30  H24  single    0.930  0.020  1.080
 1J3  C30  H25  single    0.930  0.020  1.080
 1J3  N33  H26  single    0.860  0.020  1.020
 1J3  C35  H27  single    0.970  0.020  1.090
 1J3  C35  H28  single    0.970  0.020  1.090
 1J3  C36  H29  single    0.970  0.020  1.090
 1J3  C36  H30  single    0.970  0.020  1.090
 1J3  C38  H32  single    0.970  0.020  1.090
 1J3  C38  H33  single    0.970  0.020  1.090
 1J3  C38  H34  single    0.970  0.020  1.090
 1J3  C39  H35  single    0.970  0.020  1.090
 1J3  C39  H36  single    0.970  0.020  1.090
 1J3  C40  H37  single    0.970  0.020  1.090
 1J3  C40  H38  single    0.970  0.020  1.090

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
 1J3  H3   C1   H2   108.99  3.000
 1J3  H3   C1   H1   108.94  3.000
 1J3  H2   C1   H1   109.02  3.000
 1J3  H3   C1   O2   111.75  3.000
 1J3  H2   C1   O2   111.68  3.000
 1J3  H1   C1   O2   106.38  3.000
 1J3  C3   O2   C1   119.05  3.000
 1J3  C8   C3   C4   120.49  3.000
 1J3  C8   C3   O2   115.06  3.000
 1J3  C4   C3   O2   124.45  3.000
 1J3  H4   C4   C5   118.93  3.000
 1J3  H4   C4   C3   120.26  3.000
 1J3  C5   C4   C3   120.81  3.000
 1J3  C31  C5   C6   123.98  3.000
 1J3  C6   C5   C4   118.73  3.000
 1J3  C31  C5   C4   117.28  3.000
 1J3  H5   C6   C7   117.40  3.000
 1J3  H5   C6   C5   121.61  3.000
 1J3  C7   C6   C5   120.98  3.000
 1J3  H6   C7   C8   119.83  3.000
 1J3  H6   C7   C6   119.42  3.000
 1J3  C8   C7   C6   120.75  3.000
 1J3  N9   C8   C7   125.80  3.000
 1J3  C7   C8   C3   118.22  3.000
 1J3  N9   C8   C3   115.98  3.000
 1J3  H7   N9   C10  113.05  3.000
 1J3  H7   N9   C8   115.44  3.000
 1J3  C10  N9   C8   131.41  3.000
 1J3  N28  C10  N11  125.34  3.000
 1J3  N28  C10  N9   113.86  3.000
 1J3  N11  C10  N9   120.80  3.000
 1J3  C12  N11  C10  116.58  3.000
 1J3  H8   C12  C13  120.77  3.000
 1J3  H8   C12  N11  116.48  3.000
 1J3  C13  C12  N11  122.75  3.000
 1J3  C27  C13  N14  121.75  3.000
 1J3  N14  C13  C12  122.06  3.000
 1J3  C27  C13  C12  116.18  3.000
 1J3  C16  N14  C15  117.17  3.000
 1J3  C16  N14  C13  122.98  3.000
 1J3  C15  N14  C13  119.05  3.000
 1J3  H11  C15  H10  108.55  3.000
 1J3  H11  C15  H9   108.33  3.000
 1J3  H10  C15  H9   108.74  3.000
 1J3  H11  C15  N14  109.20  3.000
 1J3  H10  C15  N14  111.04  3.000
 1J3  H9   C15  N14  110.91  3.000
 1J3  C18  C16  O17  120.64  3.000
 1J3  C18  C16  N14  117.46  3.000
 1J3  O17  C16  N14  121.90  3.000
 1J3  C29  C18  C20  109.55  3.000
 1J3  C29  C18  F19  109.28  3.000
 1J3  C20  C18  F19  108.26  3.000
 1J3  F19  C18  C16  107.46  3.000
 1J3  C29  C18  C16  110.96  3.000
 1J3  C20  C18  C16  111.25  3.000
 1J3  H13  C20  H12  106.15  3.000
 1J3  H13  C20  N21  108.14  3.000
 1J3  H12  C20  N21  110.44  3.000
 1J3  H13  C20  C18  109.05  3.000
 1J3  H12  C20  C18  106.18  3.000
 1J3  N21  C20  C18  116.42  3.000
 1J3  C27  N21  C22  116.15  3.000
 1J3  C22  N21  C20  116.40  3.000
 1J3  C27  N21  C20  113.52  3.000
 1J3  H14  C22  C26  108.20  3.000
 1J3  H14  C22  C23  107.26  3.000
 1J3  C26  C22  C23  103.55  3.000
 1J3  H14  C22  N21  111.96  3.000
 1J3  C23  C22  N21  113.59  3.000
 1J3  C26  C22  N21  111.78  3.000
 1J3  H16  C23  H15  107.78  3.000
 1J3  H16  C23  C24  110.40  3.000
 1J3  H15  C23  C24  112.78  3.000
 1J3  H16  C23  C22  109.71  3.000
 1J3  H15  C23  C22  113.74  3.000
 1J3  C24  C23  C22  102.36  3.000
 1J3  H18  C24  H17  107.10  3.000
 1J3  H18  C24  C25  112.99  3.000
 1J3  H17  C24  C25  110.28  3.000
 1J3  H18  C24  C23  112.68  3.000
 1J3  H17  C24  C23  109.63  3.000
 1J3  C25  C24  C23  104.16  3.000
 1J3  H20  C25  H19  106.79  3.000
 1J3  H20  C25  C26  109.96  3.000
 1J3  H19  C25  C26  112.29  3.000
 1J3  H20  C25  C24  110.33  3.000
 1J3  H19  C25  C24  111.82  3.000
 1J3  C26  C25  C24  105.68  3.000
 1J3  H22  C26  H21  107.27  3.000
 1J3  H22  C26  C25  112.13  3.000
 1J3  H21  C26  C25  110.84  3.000
 1J3  H22  C26  C22  112.15  3.000
 1J3  H21  C26  C22  108.72  3.000
 1J3  C25  C26  C22  105.73  3.000
 1J3  N28  C27  N21  117.46  3.000
 1J3  N21  C27  C13  121.30  3.000
 1J3  N28  C27  C13  121.22  3.000
 1J3  C27  N28  C10  117.90  3.000
 1J3  H23  C29  C30  120.07  3.000
 1J3  H23  C29  C18  115.18  3.000
 1J3  C30  C29  C18  124.69  3.000
 1J3  H25  C30  H24  116.52  3.000
 1J3  H25  C30  C29  123.26  3.000
 1J3  H24  C30  C29  120.22  3.000
 1J3  N33  C31  O32  123.25  3.000
 1J3  N33  C31  C5   115.27  3.000
 1J3  O32  C31  C5   121.48  3.000
 1J3  H26  N33  N34  118.37  3.000
 1J3  H26  N33  C31  120.38  3.000
 1J3  N34  N33  C31  121.13  3.000
 1J3  C40  N34  C35  111.59  3.000
 1J3  C40  N34  N33  111.69  3.000
 1J3  C35  N34  N33  112.01  3.000
 1J3  H28  C35  H27  107.92  3.000
 1J3  H28  C35  C36  109.66  3.000
 1J3  H27  C35  C36  109.53  3.000
 1J3  H28  C35  N34  111.65  3.000
 1J3  H27  C35  N34  108.85  3.000
 1J3  C36  C35  N34  109.21  3.000
 1J3  H30  C36  H29  107.14  3.000
 1J3  H30  C36  N37  109.26  3.000
 1J3  H29  C36  N37  111.89  3.000
 1J3  H30  C36  C35  109.00  3.000
 1J3  H29  C36  C35  108.84  3.000
 1J3  N37  C36  C35  110.61  3.000
 1J3  C39  N37  C38  111.63  3.000
 1J3  C38  N37  C36  111.86  3.000
 1J3  C39  N37  C36  110.31  3.000
 1J3  H34  C38  H33  107.64  3.000
 1J3  H34  C38  H32  107.74  3.000
 1J3  H33  C38  H32  107.90  3.000
 1J3  H34  C38  N37  113.33  3.000
 1J3  H33  C38  N37  110.02  3.000
 1J3  H32  C38  N37  110.01  3.000
 1J3  H36  C39  H35  107.10  3.000
 1J3  H36  C39  C40  108.81  3.000
 1J3  H35  C39  C40  109.18  3.000
 1J3  H36  C39  N37  109.23  3.000
 1J3  H35  C39  N37  111.68  3.000
 1J3  C40  C39  N37  110.74  3.000
 1J3  H38  C40  H37  107.90  3.000
 1J3  H38  C40  C39  109.63  3.000
 1J3  H37  C40  C39  109.21  3.000
 1J3  H38  C40  N34  108.95  3.000
 1J3  H37  C40  N34  111.60  3.000
 1J3  C39  C40  N34  109.53  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
 1J3  CONST_01  C6   C5   C4   C3      0.00   0.0  0
 1J3  CONST_02  C6   C7   C8   C3      0.00   0.0  0
 1J3  CONST_03  C7   C8   C3   C4      0.00   0.0  0
 1J3  CONST_04  C7   C6   C5   C4      0.00   0.0  0
 1J3  CONST_05  C8   C3   C4   C5      0.00   0.0  0
 1J3  CONST_06  C8   C7   C6   C5      0.00   0.0  0
 1J3  CONST_07  C13  C12  N11  C10     0.00   0.0  0
 1J3  CONST_08  C13  C27  N28  C10     0.00   0.0  0
 1J3  CONST_09  C27  N28  C10  N11     0.00   0.0  0
 1J3  CONST_10  C27  C13  C12  N11     0.00   0.0  0
 1J3  CONST_11  N28  C10  N11  C12     0.00   0.0  0
 1J3  CONST_12  N28  C27  C13  C12     0.00   0.0  0
 1J3  CONST_13  C18  C16  N14  C13     0.00   0.0  0
 1J3  CONST_14  C5   C4   C3   O2    180.00   0.0  0
 1J3  CONST_15  C7   C8   C3   O2    180.00   0.0  0
 1J3  CONST_16  C31  C5   C4   C3    180.00   0.0  0
 1J3  CONST_17  N9   C8   C3   C4    180.00   0.0  0
 1J3  CONST_18  N9   C8   C7   C6    180.00   0.0  0
 1J3  CONST_19  C31  C5   C6   C7    180.00   0.0  0
 1J3  CONST_20  C12  N11  C10  N9    180.00   0.0  0
 1J3  CONST_21  C27  N28  C10  N9    180.00   0.0  0
 1J3  CONST_22  O17  C16  N14  C13   180.00   0.0  0
 1J3  CONST_23  C18  C16  N14  C15   180.00   0.0  0
 1J3  CONST_24  H6   C7   C8   C3    180.00   0.0  0
 1J3  CONST_25  H5   C6   C5   C4    180.00   0.0  0
 1J3  CONST_26  H4   C4   C5   C6    180.00   0.0  0
 1J3  CONST_27  H8   C12  N11  C10   180.00   0.0  0
 1J3  CONST_28  N34  N33  C31  C5    180.00   0.0  0
 1J3  CONST_29  O17  C16  N14  C15     0.00   0.0  0
 1J3  CONST_30  N34  N33  C31  O32     0.00   0.0  0
 1J3  CONST_31  H26  N33  C31  C5      0.00   0.0  0
 1J3  Var_01    C16  N14  C13  C12  -135.86  30.0  1
 1J3  Var_02    C22  N21  C27  C13    69.86  30.0  1
 1J3  Var_03    C27  N21  C20  C18    45.00  30.0  1
 1J3  Var_04    C24  C25  C26  C22     1.68  30.0  1
 1J3  Var_05    C25  C24  C23  C22   -40.80  30.0  1
 1J3  Var_06    C26  C25  C24  C23    24.11  30.0  1
 1J3  Var_07    N37  C36  C35  N34   -57.88  30.0  1
 1J3  Var_08    N37  C39  C40  N34    57.07  30.0  1
 1J3  Var_09    C39  C40  N34  C35   -57.51  30.0  1
 1J3  Var_10    C39  N37  C36  C35    58.59  30.0  1
 1J3  Var_11    C40  N34  C35  C36    57.86  30.0  1
 1J3  Var_12    C40  C39  N37  C36   -58.12  30.0  1
 1J3  Var_13    C10  N9   C8   C3    174.17  30.0  2
 1J3  Var_14    N11  C10  N9   C8      2.63  30.0  2
 1J3  Var_15    C4   C3   O2   C1     -1.70  30.0  2
 1J3  Var_16    O32  C31  C5   C4     20.00  30.0  2
 1J3  Var_17    C35  N34  N33  C31   113.99  30.0  2
 1J3  Var_18    H9   C15  N14  C13   106.77  30.0  3
 1J3  Var_19    H32  C38  N37  C36    56.91  30.0  3
 1J3  Var_20    H24  C30  C29  C18  -177.60   0.0  2
 1J3  Var_21    H1   C1   O2   C3   -178.81  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
 1J3  chir_01  C18  C20  C16  F19  positiv
 1J3  chir_02  C22  N21  C26  C23  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
 1J3  plan-1  O2   0.020
 1J3  plan-1  C3   0.020
 1J3  plan-1  C4   0.020
 1J3  plan-1  C5   0.020
 1J3  plan-1  C6   0.020
 1J3  plan-1  C7   0.020
 1J3  plan-1  C8   0.020
 1J3  plan-1  N9   0.020
 1J3  plan-1  C31  0.020
 1J3  plan-1  H4   0.020
 1J3  plan-1  H5   0.020
 1J3  plan-1  H6   0.020
 1J3  plan-2  N9   0.020
 1J3  plan-2  C10  0.020
 1J3  plan-2  N11  0.020
 1J3  plan-2  C12  0.020
 1J3  plan-2  C13  0.020
 1J3  plan-2  N14  0.020
 1J3  plan-2  N21  0.020
 1J3  plan-2  C27  0.020
 1J3  plan-2  N28  0.020
 1J3  plan-2  H8   0.020
 1J3  plan-3  C13  0.020
 1J3  plan-3  N14  0.020
 1J3  plan-3  C15  0.020
 1J3  plan-3  C16  0.020
 1J3  plan-3  O17  0.020
 1J3  plan-3  C18  0.020
 1J3  plan-4  C5   0.020
 1J3  plan-4  C31  0.020
 1J3  plan-4  O32  0.020
 1J3  plan-4  N33  0.020
 1J3  plan-4  N34  0.020
 1J3  plan-4  H26  0.020
 1J3  plan-5  C18  0.020
 1J3  plan-5  C29  0.020
 1J3  plan-5  C30  0.020
 1J3  plan-5  H23  0.020
 1J3  plan-5  H24  0.020
 1J3  plan-5  H25  0.020

