# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue May 19 09:09:11 2020
#   Inital geometry file: a 189 line input string
#   Ligand name: methyl 3-(4-{[(1R,2S,3S,5S,7s)-5-aminotricyclo[3.3.1.1~3,7~]dec-2-yl]carbamoyl}benzyl)-4-oxo-1-phenyl-1,4-dihydro-1,8-naphthyridine-2-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)C1=C(Cc2ccc(cc2)C(=O)NC3[C@@H]4CC5C[C@H]3CC(N)(C5)C4)C(=O)c6cccnc6N1c7ccccc7
#
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
 0NR  0NR  'methyl 3-(4-{[(1R,2S,3S,5S,7s)-5-aminotricyclo[3.3.1.1~3,7~]dec-2-yl]carbamoyl}benzyl)-4-oxo-1-phenyl-1,4-dihydro-1,8-naphthyridine-2-carboxylate'  ligand  76  42  .  2021-08-03  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_0NR
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
 0NR  C1   C  CR66  0  -0.172  -4.0067   1.7585  -1.1727
 0NR  C2   C  CR16  0  -0.161  -4.2763   2.6768  -2.1912
 0NR  C3   C  CR16  0  -0.333  -5.1102   2.3199  -3.2251
 0NR  C4   C  CR16  0  -0.046  -5.6602   1.0369  -3.2104
 0NR  N5   N  N     0  -0.432  -5.4255   0.1506  -2.2640
 0NR  C6   C  CR66  0   0.497  -4.6172   0.5023  -1.2702
 0NR  N7   N  NR6   0  -0.664  -4.3919  -0.4384  -0.2911
 0NR  C8   C  CR6   0   0.210  -5.0344  -1.7180  -0.3691
 0NR  C9   C  CR6   0   0.265  -3.5786  -0.1463   0.7639
 0NR  C10  C  CR6   0  -0.105  -2.9460   1.0428   0.9299
 0NR  C11  C  CH2   0  -0.616  -2.0312   1.3409   2.0844
 0NR  C12  C  CR6   0   0.161  -0.5882   1.4459   1.6518
 0NR  C13  C  CR6   0   0.448  -3.1355   2.0970  -0.0482
 0NR  O14  O  O     0  -0.439  -2.6107   3.1998   0.0619
 0NR  C15  C  CR16  0  -0.237  -6.2186  -1.9272   0.3194
 0NR  C16  C  CR16  0  -0.258  -6.8206  -3.1771   0.2677
 0NR  C17  C  CR16  0  -0.239  -6.2414  -4.1984  -0.4725
 0NR  C18  C  CR16  0  -0.264  -5.0571  -3.9739  -1.1641
 0NR  C19  C  CR16  0  -0.229  -4.4472  -2.7301  -1.1125
 0NR  C20  C  C     0   0.490  -3.3924  -1.2720   1.7471
 0NR  O21  O  O     0  -0.398  -2.5785  -2.1427   1.5999
 0NR  O22  O  O2    0  -0.424  -4.2199  -1.1518   2.7592
 0NR  C23  C  CH3   0  -0.431  -4.1921  -2.1772   3.7627
 0NR  C24  C  CR16  0  -0.300   0.1103   2.6438   1.7627
 0NR  C25  C  CR16  0  -0.260   1.4348   2.7344   1.3679
 0NR  C26  C  CR6   0  -0.048   2.1016   1.6194   0.8682
 0NR  C27  C  CR16  0  -0.278   1.4034   0.4194   0.7469
 0NR  C28  C  CR16  0  -0.281   0.0740   0.3382   1.1293
 0NR  C29  C  C     0   0.528   3.5271   1.7701   0.4461
 0NR  O30  O  O     0  -0.494   3.9569   2.8432   0.0413
 0NR  N31  N  NH1   0  -0.670   4.2882   0.6685   0.5482
 0NR  C32  C  CH1   0  -0.011   5.6888   0.6306   0.1722
 0NR  C33  C  CH1   0  -0.260   5.8929   0.5191  -1.3467
 0NR  C34  C  CH2   0  -0.426   5.3514  -0.8144  -1.8607
 0NR  C35  C  CH1   0  -0.245   6.0849  -1.9688  -1.1760
 0NR  C36  C  CH2   0  -0.441   5.8593  -1.8851   0.3344
 0NR  C37  C  CH1   0  -0.290   6.3912  -0.5470   0.8582
 0NR  C38  C  CH2   0  -0.415   7.5846  -1.8734  -1.4629
 0NR  C39  C  CT    0   0.096   8.1462  -0.5455  -0.9462
 0NR  C40  C  CH2   0  -0.419   7.8896  -0.4608   0.5617
 0NR  C41  C  CH2   0  -0.429   7.3933   0.6059  -1.6289
 0NR  N42  N  NH2   0  -0.803   9.5838  -0.5147  -1.1814
 0NR  H1   H  HCR6  0   0.281  -3.8258   3.6597  -2.1534
 0NR  H2   H  HCR6  0   0.280  -5.3431   3.0046  -4.0277
 0NR  H3   H  HCR6  0   0.280  -6.3228   0.7211  -4.0081
 0NR  H4   H  HCH2  0   0.283  -2.3421   2.2803   2.5450
 0NR  H5   H  HCH2  0   0.273  -2.1153   0.5855   2.8677
 0NR  H6   H  HCR6  0   0.275  -6.6677  -1.1227   0.8867
 0NR  H7   H  HCR6  0   0.268  -7.7441  -3.3494   0.8038
 0NR  H8   H  HCR6  0   0.266  -6.7122  -5.1719  -0.5103
 0NR  H9   H  HCR6  0   0.268  -4.6053  -4.7687  -1.7421
 0NR  H10  H  HCR6  0   0.271  -3.5219  -2.5456  -1.6421
 0NR  H11  H  HCH3  0   0.264  -4.9248  -1.8810   4.5060
 0NR  H12  H  HCH3  0   0.250  -4.4689  -3.1410   3.3373
 0NR  H13  H  HCH3  0   0.253  -3.2085  -2.2486   4.2236
 0NR  H14  H  HCR6  0   0.252  -0.3879   3.5197   2.1578
 0NR  H15  H  HCR6  0   0.256   1.9559   3.6788   1.4545
 0NR  H16  H  HCR6  0   0.251   1.8756  -0.4602   0.3263
 0NR  H17  H  HCR6  0   0.253  -0.4513  -0.6019   1.0108
 0NR  H18  H  HNH1  0   0.398   3.9031  -0.1341   1.0181
 0NR  H19  H  HCH1  0   0.248   6.1545   1.5603   0.5168
 0NR  H20  H  HCH1  0   0.238   5.3798   1.3486  -1.8402
 0NR  H21  H  HCH2  0   0.226   4.2744  -0.8868  -1.6803
 0NR  H22  H  HCH2  0   0.230   5.4859  -0.8702  -2.9453
 0NR  H23  H  HCH1  0   0.230   5.7025  -2.9222  -1.5514
 0NR  H24  H  HCH2  0   0.226   4.7979  -2.0204   0.5674
 0NR  H25  H  HCH2  0   0.237   6.3811  -2.7027   0.8407
 0NR  H26  H  HCH1  0   0.245   6.2322  -0.4780   1.9391
 0NR  H27  H  HCH2  0   0.224   8.1147  -2.7021  -0.9816
 0NR  H28  H  HCH2  0   0.222   7.7693  -1.9600  -2.5401
 0NR  H29  H  HCH2  0   0.228   8.2993   0.4770   0.9548
 0NR  H30  H  HCH2  0   0.231   8.4152  -1.2766   1.0678
 0NR  H31  H  HCH2  0   0.225   7.5724   0.5748  -2.7091
 0NR  H32  H  HCH2  0   0.224   7.7907   1.5631  -1.2701
 0NR  H33  H  HNH2  0   0.335   9.7588  -0.5519  -2.1802
 0NR  H34  H  HNH2  0   0.335   9.9535   0.3805  -0.8779

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
 0NR  N42  C39  single    1.457  0.020  1.457
 0NR  C41  C39  single    1.536  0.020  1.536
 0NR  C41  C33  single    1.529  0.020  1.529
 0NR  C38  C39  single    1.532  0.020  1.532
 0NR  C38  C35  single    1.530  0.020  1.530
 0NR  C39  C40  single    1.532  0.020  1.532
 0NR  C34  C33  single    1.528  0.020  1.528
 0NR  C34  C35  single    1.530  0.020  1.530
 0NR  C33  C32  single    1.537  0.020  1.537
 0NR  C35  C36  single    1.529  0.020  1.529
 0NR  C40  C37  single    1.530  0.020  1.530
 0NR  C32  C37  single    1.533  0.020  1.533
 0NR  C32  N31  single    1.451  0.020  1.451
 0NR  C36  C37  single    1.532  0.020  1.532
 0NR  N31  C29  single    1.343  0.020  1.343
 0NR  C29  O30  double    1.225  0.020  1.225
 0NR  C29  C26  single    1.494  0.020  1.494
 0NR  C26  C25  aromatic  1.392  0.020  1.392
 0NR  C26  C27  aromatic  1.394  0.020  1.394
 0NR  C25  C24  aromatic  1.385  0.020  1.385
 0NR  C27  C28  aromatic  1.386  0.020  1.386
 0NR  C24  C12  aromatic  1.391  0.020  1.391
 0NR  C28  C12  aromatic  1.392  0.020  1.392
 0NR  C12  C11  single    1.510  0.020  1.510
 0NR  C11  C10  single    1.503  0.020  1.503
 0NR  O14  C13  double    1.226  0.020  1.226
 0NR  C13  C10  single    1.450  0.020  1.450
 0NR  C13  C1   single    1.462  0.020  1.462
 0NR  C10  C9   double    1.357  0.020  1.357
 0NR  C2   C1   aromatic  1.398  0.020  1.398
 0NR  C2   C3   aromatic  1.375  0.020  1.375
 0NR  C1   C6   aromatic  1.400  0.020  1.400
 0NR  C9   C20  single    1.506  0.020  1.506
 0NR  C9   N7   single    1.364  0.020  1.364
 0NR  O22  C20  single    1.313  0.020  1.313
 0NR  O22  C23  single    1.435  0.020  1.435
 0NR  C20  O21  double    1.201  0.020  1.201
 0NR  C3   C4   aromatic  1.396  0.020  1.396
 0NR  C6   N7   single    1.376  0.020  1.376
 0NR  C6   N5   aromatic  1.329  0.020  1.329
 0NR  N7   C8   single    1.434  0.020  1.434
 0NR  C4   N5   aromatic  1.318  0.020  1.318
 0NR  C8   C15  aromatic  1.386  0.020  1.386
 0NR  C8   C19  aromatic  1.386  0.020  1.386
 0NR  C15  C16  aromatic  1.388  0.020  1.388
 0NR  C19  C18  aromatic  1.386  0.020  1.386
 0NR  C16  C17  aromatic  1.388  0.020  1.388
 0NR  C18  C17  aromatic  1.390  0.020  1.390
 0NR  C2   H1   single    0.930  0.020  1.080
 0NR  C3   H2   single    0.930  0.020  1.080
 0NR  C4   H3   single    0.930  0.020  1.080
 0NR  C11  H4   single    0.970  0.020  1.090
 0NR  C11  H5   single    0.970  0.020  1.090
 0NR  C15  H6   single    0.930  0.020  1.080
 0NR  C16  H7   single    0.930  0.020  1.080
 0NR  C17  H8   single    0.930  0.020  1.080
 0NR  C18  H9   single    0.930  0.020  1.080
 0NR  C19  H10  single    0.930  0.020  1.080
 0NR  C23  H11  single    0.970  0.020  1.090
 0NR  C23  H12  single    0.970  0.020  1.090
 0NR  C23  H13  single    0.970  0.020  1.090
 0NR  C24  H14  single    0.930  0.020  1.080
 0NR  C25  H15  single    0.930  0.020  1.080
 0NR  C27  H16  single    0.930  0.020  1.080
 0NR  C28  H17  single    0.930  0.020  1.080
 0NR  N31  H18  single    0.860  0.020  1.020
 0NR  C32  H19  single    0.970  0.020  1.090
 0NR  C33  H20  single    0.970  0.020  1.090
 0NR  C34  H21  single    0.970  0.020  1.090
 0NR  C34  H22  single    0.970  0.020  1.090
 0NR  C35  H23  single    0.970  0.020  1.090
 0NR  C36  H24  single    0.970  0.020  1.090
 0NR  C36  H25  single    0.970  0.020  1.090
 0NR  C37  H26  single    0.970  0.020  1.090
 0NR  C38  H27  single    0.970  0.020  1.090
 0NR  C38  H28  single    0.970  0.020  1.090
 0NR  C40  H29  single    0.970  0.020  1.090
 0NR  C40  H30  single    0.970  0.020  1.090
 0NR  C41  H31  single    0.970  0.020  1.090
 0NR  C41  H32  single    0.970  0.020  1.090
 0NR  N42  H33  single    0.890  0.020  1.040
 0NR  N42  H34  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
 0NR  C13  C1   C6   121.40  3.000
 0NR  C6   C1   C2   117.05  3.000
 0NR  C13  C1   C2   121.55  3.000
 0NR  H1   C2   C3   120.97  3.000
 0NR  H1   C2   C1   119.42  3.000
 0NR  C3   C2   C1   119.62  3.000
 0NR  H2   C3   C4   120.35  3.000
 0NR  H2   C3   C2   121.65  3.000
 0NR  C4   C3   C2   118.00  3.000
 0NR  H3   C4   N5   116.19  3.000
 0NR  H3   C4   C3   120.06  3.000
 0NR  N5   C4   C3   123.75  3.000
 0NR  C6   N5   C4   117.88  3.000
 0NR  N7   C6   N5   116.80  3.000
 0NR  N5   C6   C1   123.71  3.000
 0NR  N7   C6   C1   119.49  3.000
 0NR  C9   N7   C8   120.02  3.000
 0NR  C8   N7   C6   119.86  3.000
 0NR  C9   N7   C6   120.11  3.000
 0NR  C19  C8   C15  121.21  3.000
 0NR  C19  C8   N7   119.40  3.000
 0NR  C15  C8   N7   119.38  3.000
 0NR  C20  C9   C10  121.16  3.000
 0NR  C20  C9   N7   114.75  3.000
 0NR  C10  C9   N7   124.07  3.000
 0NR  C13  C10  C11  116.96  3.000
 0NR  C13  C10  C9   119.57  3.000
 0NR  C11  C10  C9   123.47  3.000
 0NR  H5   C11  H4   105.72  3.000
 0NR  H5   C11  C12  109.11  3.000
 0NR  H4   C11  C12  109.47  3.000
 0NR  H5   C11  C10  111.54  3.000
 0NR  H4   C11  C10  108.75  3.000
 0NR  C12  C11  C10  112.05  3.000
 0NR  C28  C12  C24  118.44  3.000
 0NR  C28  C12  C11  120.44  3.000
 0NR  C24  C12  C11  121.12  3.000
 0NR  O14  C13  C10  122.49  3.000
 0NR  C10  C13  C1   115.35  3.000
 0NR  O14  C13  C1   122.15  3.000
 0NR  H6   C15  C16  120.59  3.000
 0NR  H6   C15  C8   120.20  3.000
 0NR  C16  C15  C8   119.21  3.000
 0NR  H7   C16  C17  120.23  3.000
 0NR  H7   C16  C15  119.68  3.000
 0NR  C17  C16  C15  120.09  3.000
 0NR  H8   C17  C18  119.91  3.000
 0NR  H8   C17  C16  119.94  3.000
 0NR  C18  C17  C16  120.14  3.000
 0NR  H9   C18  C19  119.69  3.000
 0NR  H9   C18  C17  120.22  3.000
 0NR  C19  C18  C17  120.09  3.000
 0NR  H10  C19  C18  120.73  3.000
 0NR  H10  C19  C8   120.01  3.000
 0NR  C18  C19  C8   119.25  3.000
 0NR  O22  C20  O21  126.02  3.000
 0NR  O21  C20  C9   123.07  3.000
 0NR  O22  C20  C9   110.91  3.000
 0NR  C23  O22  C20  117.48  3.000
 0NR  H13  C23  H12  109.69  3.000
 0NR  H13  C23  H11  109.76  3.000
 0NR  H12  C23  H11  109.73  3.000
 0NR  H13  C23  O22  111.13  3.000
 0NR  H12  C23  O22  110.74  3.000
 0NR  H11  C23  O22  105.72  3.000
 0NR  H14  C24  C25  119.43  3.000
 0NR  H14  C24  C12  119.66  3.000
 0NR  C25  C24  C12  120.91  3.000
 0NR  H15  C25  C26  119.81  3.000
 0NR  H15  C25  C24  119.65  3.000
 0NR  C26  C25  C24  120.53  3.000
 0NR  C29  C26  C27  122.70  3.000
 0NR  C27  C26  C25  118.75  3.000
 0NR  C29  C26  C25  118.53  3.000
 0NR  H16  C27  C28  118.54  3.000
 0NR  H16  C27  C26  120.97  3.000
 0NR  C28  C27  C26  120.47  3.000
 0NR  H17  C28  C27  119.07  3.000
 0NR  H17  C28  C12  120.05  3.000
 0NR  C27  C28  C12  120.88  3.000
 0NR  N31  C29  O30  123.03  3.000
 0NR  O30  C29  C26  121.10  3.000
 0NR  N31  C29  C26  115.88  3.000
 0NR  H18  N31  C32  118.00  3.000
 0NR  H18  N31  C29  118.21  3.000
 0NR  C32  N31  C29  123.29  3.000
 0NR  H19  C32  C37  108.44  3.000
 0NR  H19  C32  C33  108.42  3.000
 0NR  C37  C32  C33  109.01  3.000
 0NR  H19  C32  N31  107.86  3.000
 0NR  C37  C32  N31  110.27  3.000
 0NR  C33  C32  N31  112.73  3.000
 0NR  H20  C33  C41  109.52  3.000
 0NR  H20  C33  C34  110.12  3.000
 0NR  C41  C33  C34  109.58  3.000
 0NR  H20  C33  C32  109.20  3.000
 0NR  C34  C33  C32  110.41  3.000
 0NR  C41  C33  C32  107.98  3.000
 0NR  H22  C34  H21  106.32  3.000
 0NR  H22  C34  C35  110.26  3.000
 0NR  H21  C34  C35  110.38  3.000
 0NR  H22  C34  C33  109.53  3.000
 0NR  H21  C34  C33  110.55  3.000
 0NR  C35  C34  C33  109.76  3.000
 0NR  H23  C35  C38  109.44  3.000
 0NR  H23  C35  C36  109.58  3.000
 0NR  C38  C35  C36  109.05  3.000
 0NR  H23  C35  C34  109.67  3.000
 0NR  C36  C35  C34  109.27  3.000
 0NR  C38  C35  C34  109.82  3.000
 0NR  H25  C36  H24  105.75  3.000
 0NR  H25  C36  C37  109.20  3.000
 0NR  H24  C36  C37  111.82  3.000
 0NR  H25  C36  C35  110.22  3.000
 0NR  H24  C36  C35  110.26  3.000
 0NR  C37  C36  C35  109.52  3.000
 0NR  H26  C37  C40  109.28  3.000
 0NR  H26  C37  C36  110.01  3.000
 0NR  C40  C37  C36  108.84  3.000
 0NR  H26  C37  C32  109.07  3.000
 0NR  C36  C37  C32  111.02  3.000
 0NR  C40  C37  C32  108.59  3.000
 0NR  H28  C38  H27  106.89  3.000
 0NR  H28  C38  C39  109.77  3.000
 0NR  H27  C38  C39  109.29  3.000
 0NR  H28  C38  C35  110.15  3.000
 0NR  H27  C38  C35  110.17  3.000
 0NR  C39  C38  C35  110.50  3.000
 0NR  N42  C39  C41  113.33  3.000
 0NR  C41  C39  C40  108.30  3.000
 0NR  N42  C39  C40  108.85  3.000
 0NR  C40  C39  C38  108.58  3.000
 0NR  C41  C39  C38  108.68  3.000
 0NR  N42  C39  C38  109.01  3.000
 0NR  H30  C40  H29  107.00  3.000
 0NR  H30  C40  C39  109.48  3.000
 0NR  H29  C40  C39  109.73  3.000
 0NR  H30  C40  C37  109.80  3.000
 0NR  H29  C40  C37  110.17  3.000
 0NR  C39  C40  C37  110.59  3.000
 0NR  H32  C41  H31  106.75  3.000
 0NR  H32  C41  C39  109.34  3.000
 0NR  H31  C41  C39  109.69  3.000
 0NR  H32  C41  C33  110.16  3.000
 0NR  H31  C41  C33  109.93  3.000
 0NR  C39  C41  C33  110.88  3.000
 0NR  H34  N42  H33  105.30  3.000
 0NR  H34  N42  C39  109.25  3.000
 0NR  H33  N42  C39  109.17  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
 0NR  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 0NR  CONST_02  C4   N5   C6   C1     0.00   0.0  0
 0NR  CONST_03  N5   C6   C1   C2     0.00   0.0  0
 0NR  CONST_04  N5   C4   C3   C2     0.00   0.0  0
 0NR  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 0NR  CONST_06  C6   N5   C4   C3     0.00   0.0  0
 0NR  CONST_07  C17  C16  C15  C8     0.00   0.0  0
 0NR  CONST_08  C17  C18  C19  C8     0.00   0.0  0
 0NR  CONST_09  C26  C25  C24  C12    0.00   0.0  0
 0NR  CONST_10  C26  C27  C28  C12    0.00   0.0  0
 0NR  CONST_11  C18  C19  C8   C15    0.00   0.0  0
 0NR  CONST_12  C18  C17  C16  C15    0.00   0.0  0
 0NR  CONST_13  C19  C8   C15  C16    0.00   0.0  0
 0NR  CONST_14  C19  C18  C17  C16    0.00   0.0  0
 0NR  CONST_15  C27  C26  C25  C24    0.00   0.0  0
 0NR  CONST_16  C27  C28  C12  C24    0.00   0.0  0
 0NR  CONST_17  C28  C27  C26  C25    0.00   0.0  0
 0NR  CONST_18  C28  C12  C24  C25    0.00   0.0  0
 0NR  CONST_19  C16  C15  C8   N7   180.00   0.0  0
 0NR  CONST_20  C18  C19  C8   N7   180.00   0.0  0
 0NR  CONST_21  C25  C24  C12  C11  180.00   0.0  0
 0NR  CONST_22  C27  C28  C12  C11  180.00   0.0  0
 0NR  CONST_23  C29  C26  C25  C24  180.00   0.0  0
 0NR  CONST_24  C29  C26  C27  C28  180.00   0.0  0
 0NR  CONST_25  H2   C3   C2   C1   180.00   0.0  0
 0NR  CONST_26  H3   C4   C3   C2   180.00   0.0  0
 0NR  CONST_27  H1   C2   C3   C4   180.00   0.0  0
 0NR  CONST_28  H6   C15  C8   N7     0.00   0.0  0
 0NR  CONST_29  H10  C19  C8   N7     0.00   0.0  0
 0NR  CONST_30  H7   C16  C15  C8   180.00   0.0  0
 0NR  CONST_31  H9   C18  C19  C8   180.00   0.0  0
 0NR  CONST_32  H15  C25  C24  C12  180.00   0.0  0
 0NR  CONST_33  H16  C27  C28  C12  180.00   0.0  0
 0NR  CONST_34  H8   C17  C16  C15  180.00   0.0  0
 0NR  CONST_35  H17  C28  C12  C24  180.00   0.0  0
 0NR  CONST_36  H14  C24  C25  C26  180.00   0.0  0
 0NR  CONST_37  C32  N31  C29  C26  180.00   0.0  0
 0NR  CONST_38  C32  N31  C29  O30    0.00   0.0  0
 0NR  CONST_39  H18  N31  C29  C26    0.00   0.0  0
 0NR  Var_01    C15  C8   N7   C6   -95.51  30.0  2
 0NR  Var_02    C12  C11  C10  C9   109.99  30.0  1
 0NR  Var_03    C24  C12  C11  C10  115.66  30.0  2
 0NR  Var_04    O22  C20  C9   N7   -96.13  30.0  2
 0NR  Var_05    N31  C29  C26  C25  151.23  30.0  2
 0NR  Var_06    H11  C23  O22  C20  178.89  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
 0NR  chir_01  C32  C33  C37  N31  positiv
 0NR  chir_02  C33  C41  C34  C32  negativ
 0NR  chir_03  C35  C36  C34  C38  negativ
 0NR  chir_04  C37  C36  C32  C40  positiv
 0NR  chir_05  C39  C40  C38  C41  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
 0NR  plan-1  N7   0.020
 0NR  plan-1  C8   0.020
 0NR  plan-1  C15  0.020
 0NR  plan-1  C16  0.020
 0NR  plan-1  C17  0.020
 0NR  plan-1  C18  0.020
 0NR  plan-1  C19  0.020
 0NR  plan-1  H6   0.020
 0NR  plan-1  H7   0.020
 0NR  plan-1  H8   0.020
 0NR  plan-1  H9   0.020
 0NR  plan-1  H10  0.020
 0NR  plan-2  C9   0.020
 0NR  plan-2  C20  0.020
 0NR  plan-2  O21  0.020
 0NR  plan-2  O22  0.020
 0NR  plan-3  C11  0.020
 0NR  plan-3  C12  0.020
 0NR  plan-3  C24  0.020
 0NR  plan-3  C25  0.020
 0NR  plan-3  C26  0.020
 0NR  plan-3  C27  0.020
 0NR  plan-3  C28  0.020
 0NR  plan-3  C29  0.020
 0NR  plan-3  H14  0.020
 0NR  plan-3  H15  0.020
 0NR  plan-3  H16  0.020
 0NR  plan-3  H17  0.020
 0NR  plan-4  C1   0.020
 0NR  plan-4  C2   0.020
 0NR  plan-4  C3   0.020
 0NR  plan-4  C4   0.020
 0NR  plan-4  N5   0.020
 0NR  plan-4  C6   0.020
 0NR  plan-4  N7   0.020
 0NR  plan-4  C8   0.020
 0NR  plan-4  C9   0.020
 0NR  plan-4  C10  0.020
 0NR  plan-4  C11  0.020
 0NR  plan-4  C13  0.020
 0NR  plan-4  O14  0.020
 0NR  plan-4  C20  0.020
 0NR  plan-4  H1   0.020
 0NR  plan-4  H2   0.020
 0NR  plan-4  H3   0.020
 0NR  plan-5  C26  0.020
 0NR  plan-5  C29  0.020
 0NR  plan-5  O30  0.020
 0NR  plan-5  N31  0.020
 0NR  plan-5  C32  0.020
 0NR  plan-5  H18  0.020

