# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Fri Jun 12 00:25:46 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: 4'-fluoro-4,5-dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}cyclopropyl]methyl}[1,1'-biphenyl]-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNc1ncnc2n(cnc12)[C@@H]3O[C@@H](C[C@H]3O)[C@@H]4C[C@H]4CNC(=O)c5cc(cc(O)c5O)c6ccc(F)cc6
#
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
 7JN  7JN  4'-fluoro-4,5-dihydroxy-N-{[(1R,2R)-2-{(2S,4R,5R)-4-hydroxy-5-[6-(methylamino)-9H-purin-9-yl]oxolan-2-yl}cyclopropyl]methyl}[1,1'-biphenyl]-3-carboxamide  ligand  66  39  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_7JN
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
 7JN  N1   N  NR5   0  -0.533   -5.1197   0.3483  -0.0186
 7JN  C4   C  CR56  0   0.002   -6.7360  -0.3275  -1.3250
 7JN  C6   C  CR6   0  -0.155    4.2563  -0.4195  -1.5120
 7JN  C7   C  CR15  0   0.102   -4.6500  -0.4485  -1.0239
 7JN  C10  C  CR15  0   0.068   -2.3572   0.0079   1.6784
 7JN  C13  C  CR6   0   0.270    5.1124  -0.6155  -2.6024
 7JN  C15  C  C     0   0.630    2.7954  -0.5532  -1.7465
 7JN  C20  C  CR6   0   0.115    6.1555   0.0193  -0.0673
 7JN  C21  C  CR6   0   0.315    6.5034  -0.5293  -2.4017
 7JN  C26  C  CH2   0  -0.251    0.5392  -0.6571  -0.7926
 7JN  C35  C  CR6   0   0.514    7.7294   1.0725   3.7387
 7JN  C37  C  CR16  0  -0.397    6.5462   1.6474   3.3179
 7JN  C30  C  CR16  0  -0.297    6.0449   1.3010   2.0729
 7JN  C36  C  CR16  0  -0.397    8.4194   0.1677   2.9558
 7JN  C31  C  CR16  0  -0.295    7.9003  -0.1698   1.7157
 7JN  C27  C  CR6   0   0.079    6.7068   0.3864   1.2517
 7JN  C23  C  CR16  0  -0.446    7.0050  -0.2149  -1.1574
 7JN  O33  O  OH1   0  -0.626    7.2712  -0.7441  -3.4867
 7JN  O32  O  OH1   0  -0.626    4.6888  -0.8845  -3.8363
 7JN  C14  C  CR16  0  -0.409    4.7914  -0.0915  -0.2612
 7JN  O28  O  O     0  -0.543    2.3490  -0.6312  -2.9022
 7JN  N24  N  NH1   0  -0.663    1.9856  -0.5840  -0.6902
 7JN  C12  C  CH1   0  -0.296   -0.0655  -0.2992   0.5341
 7JN  C11  C  CH2   0  -0.478   -0.1577  -1.3344   1.6151
 7JN  C9   C  CH1   0  -0.284   -1.3982  -0.8551   0.9220
 7JN  O8   O  O     0  -0.500   -3.0119   0.9229   0.7769
 7JN  C19  C  CH2   0  -0.534   -3.4958  -0.7395   2.3578
 7JN  C18  C  CR15  0  -0.022   -4.5974   0.3084   2.3934
 7JN  O34  O  OH1   0  -0.667   -4.3850   1.2851   3.3829
 7JN  C3   C  CR15  0   0.181   -4.3704   1.0072   1.0488
 7JN  N5   N  N     0  -0.454   -5.5853  -0.8749  -1.8245
 7JN  C2   C  CR56  0   0.481   -6.4675   0.4401  -0.2041
 7JN  N17  N  N     0  -0.460   -7.3532   1.1215   0.5242
 7JN  C25  C  CR16  0   0.037   -8.5782   0.9887   0.0490
 7JN  N22  N  N     0  -0.488   -8.9862   0.2868  -1.0069
 7JN  C16  C  CR6   0   0.495   -8.0863  -0.3916  -1.7268
 7JN  N29  N  NH1   0  -0.642   -8.4853  -1.0939  -2.7878
 7JN  C39  C  CH3   0  -0.513   -9.8623  -1.1988  -3.2033
 7JN  H1   H  HCR5  0   0.291   -3.6014  -0.6745  -1.1310
 7JN  H2   H  HCR5  0   0.235   -1.8031   0.6022   2.4149
 7JN  H3   H  HCH2  0   0.259    0.1981   0.0337  -1.5651
 7JN  H4   H  HCH2  0   0.244    0.2276  -1.6615  -1.0973
 7JN  H6   H  HCR6  0   0.266    5.1306   1.7717   1.7347
 7JN  H7   H  HCR6  0   0.282    9.3418  -0.2747   3.3086
 7JN  H8   H  HCR6  0   0.265    8.4305  -0.8949   1.1117
 7JN  H9   H  HCR6  0   0.276    8.0786  -0.1189  -1.0353
 7JN  H10  H  HOH1  0   0.478    8.2033  -0.6566  -3.2579
 7JN  H11  H  HOH1  0   0.477    3.7003  -0.8268  -3.8035
 7JN  H12  H  HCR6  0   0.254    4.1357   0.0826   0.5819
 7JN  H13  H  HNH1  0   0.421    2.3755  -0.6471   0.2360
 7JN  H14  H  HCH1  0   0.274    0.1370   0.7168   0.8610
 7JN  H15  H  HCH2  0   0.263    0.1821  -2.3390   1.3946
 7JN  H16  H  HCH2  0   0.261    0.0107  -1.0204   2.6379
 7JN  H17  H  HCH1  0   0.258   -1.8584  -1.5555   0.2294
 7JN  H18  H  HCH2  0   0.255   -3.8111  -1.6005   1.7618
 7JN  H19  H  HCH2  0   0.281   -3.2237  -1.1105   3.3462
 7JN  H20  H  HCR5  0   0.258   -5.5991  -0.1292   2.4636
 7JN  H21  H  HOH1  0   0.459   -4.3386   0.8464   4.2384
 7JN  H22  H  HCR5  0   0.279   -4.6959   2.0509   1.0760
 7JN  H23  H  HCR6  0   0.249   -9.3591   1.5166   0.5864
 7JN  H24  H  HNH1  0   0.407   -7.7935  -1.6353  -3.2777
 7JN  H25  H  HCH3  0   0.236  -10.4811  -1.6872  -2.4489
 7JN  H26  H  HCH3  0   0.239  -10.2929  -0.2198  -3.4134
 7JN  H27  H  HCH3  0   0.252   -9.8968  -1.7912  -4.1131
 7JN  H5   H  HCR6  0   0.282    6.0278   2.3616   3.9437
 7JN  F38  F  F     0  -0.315    8.2232   1.4047   4.9424

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
 7JN  C39  N29  single    1.442  0.020  1.442
 7JN  N29  C16  single    1.334  0.020  1.334
 7JN  C16  N22  aromatic  1.337  0.020  1.337
 7JN  C16  C4   aromatic  1.410  0.020  1.410
 7JN  N22  C25  aromatic  1.332  0.020  1.332
 7JN  C4   N5   aromatic  1.369  0.020  1.369
 7JN  C4   C2   aromatic  1.385  0.020  1.385
 7JN  C25  N17  aromatic  1.321  0.020  1.321
 7JN  N5   C7   aromatic  1.303  0.020  1.303
 7JN  C2   N17  aromatic  1.334  0.020  1.334
 7JN  C2   N1   aromatic  1.364  0.020  1.364
 7JN  C7   N1   aromatic  1.366  0.020  1.366
 7JN  N1   C3   single    1.461  0.020  1.461
 7JN  O32  C13  single    1.332  0.020  1.332
 7JN  C26  N24  single    1.452  0.020  1.452
 7JN  C26  C12  single    1.501  0.020  1.501
 7JN  N24  C15  single    1.331  0.020  1.331
 7JN  O33  C21  single    1.346  0.020  1.346
 7JN  C13  C21  aromatic  1.408  0.020  1.408
 7JN  C13  C6   aromatic  1.400  0.020  1.400
 7JN  C3   O8   single    1.388  0.020  1.388
 7JN  C3   C18  single    1.532  0.020  1.532
 7JN  C21  C23  aromatic  1.378  0.020  1.378
 7JN  C15  C6   single    1.486  0.020  1.486
 7JN  C15  O28  double    1.241  0.020  1.241
 7JN  O8   C10  single    1.442  0.020  1.442
 7JN  C6   C14  aromatic  1.399  0.020  1.399
 7JN  C9   C12  single    1.495  0.020  1.495
 7JN  C9   C10  single    1.496  0.020  1.496
 7JN  C9   C11  single    1.500  0.020  1.500
 7JN  C12  C11  single    1.500  0.020  1.500
 7JN  C23  C20  aromatic  1.402  0.020  1.402
 7JN  C14  C20  aromatic  1.382  0.020  1.382
 7JN  C10  C19  single    1.522  0.020  1.522
 7JN  C18  C19  single    1.521  0.020  1.521
 7JN  C18  O34  single    1.406  0.020  1.406
 7JN  C20  C27  single    1.476  0.020  1.476
 7JN  C31  C27  aromatic  1.396  0.020  1.396
 7JN  C31  C36  aromatic  1.386  0.020  1.386
 7JN  C27  C30  aromatic  1.396  0.020  1.396
 7JN  C36  C35  aromatic  1.381  0.020  1.381
 7JN  C30  C37  aromatic  1.386  0.020  1.386
 7JN  C35  C37  aromatic  1.381  0.020  1.381
 7JN  C35  F38  single    1.343  0.020  1.343
 7JN  C7   H1   single    0.930  0.020  1.080
 7JN  C10  H2   single    0.970  0.020  1.090
 7JN  C26  H3   single    0.970  0.020  1.090
 7JN  C26  H4   single    0.970  0.020  1.090
 7JN  C37  H5   single    0.930  0.020  1.080
 7JN  C30  H6   single    0.930  0.020  1.080
 7JN  C36  H7   single    0.930  0.020  1.080
 7JN  C31  H8   single    0.930  0.020  1.080
 7JN  C23  H9   single    0.930  0.020  1.080
 7JN  O33  H10  single    0.850  0.020  0.980
 7JN  O32  H11  single    0.850  0.020  0.980
 7JN  C14  H12  single    0.930  0.020  1.080
 7JN  N24  H13  single    0.860  0.020  1.020
 7JN  C12  H14  single    0.970  0.020  1.090
 7JN  C11  H15  single    0.970  0.020  1.090
 7JN  C11  H16  single    0.970  0.020  1.090
 7JN  C9   H17  single    0.970  0.020  1.090
 7JN  C19  H18  single    0.970  0.020  1.090
 7JN  C19  H19  single    0.970  0.020  1.090
 7JN  C18  H20  single    0.970  0.020  1.090
 7JN  O34  H21  single    0.850  0.020  0.980
 7JN  C3   H22  single    0.970  0.020  1.090
 7JN  C25  H23  single    0.930  0.020  1.080
 7JN  N29  H24  single    0.860  0.020  1.020
 7JN  C39  H25  single    0.970  0.020  1.090
 7JN  C39  H26  single    0.970  0.020  1.090
 7JN  C39  H27  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
 7JN  C2   N1   C3   125.16  3.000
 7JN  C3   N1   C7   128.63  3.000
 7JN  C2   N1   C7   106.20  3.000
 7JN  C16  C4   C2   116.19  3.000
 7JN  C2   C4   N5   110.74  3.000
 7JN  C16  C4   N5   133.07  3.000
 7JN  C14  C6   C15  122.56  3.000
 7JN  C14  C6   C13  119.68  3.000
 7JN  C15  C6   C13  117.76  3.000
 7JN  H1   C7   N5   124.65  3.000
 7JN  H1   C7   N1   122.00  3.000
 7JN  N5   C7   N1   113.35  3.000
 7JN  H2   C10  C19  110.14  3.000
 7JN  H2   C10  O8   107.78  3.000
 7JN  C19  C10  O8   104.54  3.000
 7JN  H2   C10  C9   109.17  3.000
 7JN  C19  C10  C9   114.97  3.000
 7JN  O8   C10  C9   109.95  3.000
 7JN  O32  C13  C21  117.29  3.000
 7JN  C21  C13  C6   118.98  3.000
 7JN  O32  C13  C6   123.73  3.000
 7JN  N24  C15  O28  121.23  3.000
 7JN  O28  C15  C6   120.41  3.000
 7JN  N24  C15  C6   118.36  3.000
 7JN  C14  C20  C23  118.39  3.000
 7JN  C14  C20  C27  120.92  3.000
 7JN  C23  C20  C27  120.68  3.000
 7JN  O33  C21  C23  123.81  3.000
 7JN  C23  C21  C13  120.15  3.000
 7JN  O33  C21  C13  116.02  3.000
 7JN  H4   C26  H3   107.15  3.000
 7JN  H4   C26  C12  110.49  3.000
 7JN  H3   C26  C12  110.42  3.000
 7JN  H4   C26  N24  110.44  3.000
 7JN  H3   C26  N24  109.24  3.000
 7JN  C12  C26  N24  109.08  3.000
 7JN  C36  C35  C37  121.87  3.000
 7JN  C37  C35  F38  119.03  3.000
 7JN  C36  C35  F38  119.11  3.000
 7JN  H5   C37  C30  120.75  3.000
 7JN  H5   C37  C35  120.60  3.000
 7JN  C30  C37  C35  118.65  3.000
 7JN  H6   C30  C27  120.10  3.000
 7JN  H6   C30  C37  118.52  3.000
 7JN  C27  C30  C37  121.37  3.000
 7JN  H7   C36  C31  120.75  3.000
 7JN  H7   C36  C35  120.59  3.000
 7JN  C31  C36  C35  118.66  3.000
 7JN  H8   C31  C27  120.01  3.000
 7JN  H8   C31  C36  118.61  3.000
 7JN  C27  C31  C36  121.36  3.000
 7JN  C31  C27  C30  118.09  3.000
 7JN  C30  C27  C20  120.77  3.000
 7JN  C31  C27  C20  121.14  3.000
 7JN  H9   C23  C21  118.82  3.000
 7JN  H9   C23  C20  119.83  3.000
 7JN  C21  C23  C20  121.32  3.000
 7JN  H10  O33  C21  110.23  3.000
 7JN  H11  O32  C13  105.95  3.000
 7JN  H12  C14  C20  118.41  3.000
 7JN  H12  C14  C6   120.16  3.000
 7JN  C20  C14  C6   121.43  3.000
 7JN  H13  N24  C26  116.58  3.000
 7JN  H13  N24  C15  119.72  3.000
 7JN  C26  N24  C15  123.45  3.000
 7JN  H14  C12  C9   115.84  3.000
 7JN  H14  C12  C11  116.12  3.000
 7JN  C9   C12  C11   60.10  3.000
 7JN  H14  C12  C26  114.44  3.000
 7JN  C11  C12  C26  119.82  3.000
 7JN  C9   C12  C26  119.98  3.000
 7JN  H16  C11  H15  114.35  3.000
 7JN  H16  C11  C9   118.19  3.000
 7JN  H15  C11  C9   117.50  3.000
 7JN  H16  C11  C12  118.10  3.000
 7JN  H15  C11  C12  118.31  3.000
 7JN  C9   C11  C12   59.80  3.000
 7JN  H17  C9   C11  116.02  3.000
 7JN  H17  C9   C12  116.84  3.000
 7JN  C11  C9   C12   60.10  3.000
 7JN  H17  C9   C10  114.99  3.000
 7JN  C11  C9   C10  118.76  3.000
 7JN  C12  C9   C10  119.23  3.000
 7JN  C3   O8   C10  111.13  3.000
 7JN  H19  C19  H18  107.35  3.000
 7JN  H19  C19  C18  113.21  3.000
 7JN  H18  C19  C18  110.27  3.000
 7JN  H19  C19  C10  112.64  3.000
 7JN  H18  C19  C10  111.04  3.000
 7JN  C18  C19  C10  102.36  3.000
 7JN  H20  C18  C3   111.96  3.000
 7JN  H20  C18  O34  111.75  3.000
 7JN  C3   C18  O34  106.16  3.000
 7JN  H20  C18  C19  112.87  3.000
 7JN  O34  C18  C19  112.68  3.000
 7JN  C3   C18  C19  100.74  3.000
 7JN  H21  O34  C18  108.43  3.000
 7JN  H22  C3   C18  111.68  3.000
 7JN  H22  C3   O8   110.74  3.000
 7JN  C18  C3   O8   106.81  3.000
 7JN  H22  C3   N1   107.21  3.000
 7JN  C18  C3   N1   111.07  3.000
 7JN  O8   C3   N1   109.35  3.000
 7JN  C7   N5   C4   104.38  3.000
 7JN  N17  C2   C4   126.61  3.000
 7JN  N17  C2   N1   128.05  3.000
 7JN  C4   C2   N1   105.33  3.000
 7JN  C25  N17  C2   111.60  3.000
 7JN  H23  C25  N22  115.38  3.000
 7JN  H23  C25  N17  116.13  3.000
 7JN  N22  C25  N17  128.49  3.000
 7JN  C16  N22  C25  119.21  3.000
 7JN  N29  C16  N22  119.62  3.000
 7JN  N22  C16  C4   117.90  3.000
 7JN  N29  C16  C4   122.48  3.000
 7JN  H24  N29  C39  118.50  3.000
 7JN  H24  N29  C16  117.73  3.000
 7JN  C39  N29  C16  123.59  3.000
 7JN  H27  C39  H26  108.42  3.000
 7JN  H27  C39  H25  108.48  3.000
 7JN  H26  C39  H25  108.13  3.000
 7JN  H27  C39  N29  108.13  3.000
 7JN  H26  C39  N29  111.55  3.000
 7JN  H25  C39  N29  112.02  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
 7JN  CONST_01  C16  C4   C2   N1    180.00   0.0  0
 7JN  CONST_02  N5   C4   C2   N1      0.00   0.0  0
 7JN  CONST_03  C25  N17  C2   N1    180.00   0.0  0
 7JN  CONST_04  C4   N5   C7   N1      0.00   0.0  0
 7JN  CONST_05  C25  N22  C16  C4      0.00   0.0  0
 7JN  CONST_06  C25  N17  C2   C4      0.00   0.0  0
 7JN  CONST_07  C7   N1   C2   C4      0.00   0.0  0
 7JN  CONST_08  C23  C21  C13  C6      0.00   0.0  0
 7JN  CONST_09  C23  C20  C14  C6      0.00   0.0  0
 7JN  CONST_10  C27  C20  C14  C6    180.00   0.0  0
 7JN  CONST_11  C16  C4   N5   C7    180.00   0.0  0
 7JN  CONST_12  C2   C4   N5   C7      0.00   0.0  0
 7JN  CONST_13  N17  C2   N1   C7    180.00   0.0  0
 7JN  CONST_14  C20  C23  C21  C13     0.00   0.0  0
 7JN  CONST_15  C20  C14  C6   C13     0.00   0.0  0
 7JN  CONST_16  C36  C31  C27  C20   180.00   0.0  0
 7JN  CONST_17  C37  C30  C27  C20   180.00   0.0  0
 7JN  CONST_18  C14  C6   C13  C21     0.00   0.0  0
 7JN  CONST_19  C14  C20  C23  C21     0.00   0.0  0
 7JN  CONST_20  C27  C20  C23  C21   180.00   0.0  0
 7JN  CONST_21  C27  C31  C36  C35     0.00   0.0  0
 7JN  CONST_22  C27  C30  C37  C35     0.00   0.0  0
 7JN  CONST_23  C31  C27  C30  C37     0.00   0.0  0
 7JN  CONST_24  C31  C36  C35  C37     0.00   0.0  0
 7JN  CONST_27  C36  C31  C27  C30     0.00   0.0  0
 7JN  CONST_28  C36  C35  C37  C30     0.00   0.0  0
 7JN  CONST_31  N22  C16  C4   N5    180.00   0.0  0
 7JN  CONST_32  N17  C2   C4   N5    180.00   0.0  0
 7JN  CONST_33  C2   N1   C7   N5      0.00   0.0  0
 7JN  CONST_34  N22  C16  C4   C2      0.00   0.0  0
 7JN  CONST_35  N22  C25  N17  C2      0.00   0.0  0
 7JN  CONST_36  C16  N22  C25  N17     0.00   0.0  0
 7JN  CONST_37  C16  C4   C2   N17     0.00   0.0  0
 7JN  CONST_38  C3   N1   C2   C4    180.00   0.0  0
 7JN  CONST_39  N17  C2   N1   C3      0.00   0.0  0
 7JN  CONST_40  N5   C7   N1   C3    180.00   0.0  0
 7JN  CONST_41  O33  C21  C13  C6    180.00   0.0  0
 7JN  CONST_42  C21  C13  C6   C15   180.00   0.0  0
 7JN  CONST_43  C20  C14  C6   C15   180.00   0.0  0
 7JN  CONST_44  O33  C21  C23  C20   180.00   0.0  0
 7JN  CONST_45  C31  C36  C35  F38   180.00   0.0  0
 7JN  CONST_46  C30  C37  C35  F38   180.00   0.0  0
 7JN  CONST_47  O32  C13  C21  C23   180.00   0.0  0
 7JN  CONST_48  C14  C6   C13  O32   180.00   0.0  0
 7JN  CONST_49  N29  C16  C4   N5      0.00   0.0  0
 7JN  CONST_50  N29  C16  C4   C2    180.00   0.0  0
 7JN  CONST_51  N29  C16  N22  C25   180.00   0.0  0
 7JN  CONST_52  H1   C7   N5   C4    180.00   0.0  0
 7JN  CONST_53  H9   C23  C21  C13   180.00   0.0  0
 7JN  CONST_54  H12  C14  C6   C13   180.00   0.0  0
 7JN  CONST_55  H8   C31  C27  C20     0.00   0.0  0
 7JN  CONST_56  H6   C30  C27  C20     0.00   0.0  0
 7JN  CONST_57  H7   C36  C35  C37   180.00   0.0  0
 7JN  CONST_58  H5   C37  C35  C36   180.00   0.0  0
 7JN  CONST_59  H23  C25  N17  C2    180.00   0.0  0
 7JN  CONST_60  C39  N29  C16  C4    180.00   0.0  0
 7JN  CONST_61  C39  N29  C16  N22     0.00   0.0  0
 7JN  CONST_62  H24  N29  C16  C4      0.00   0.0  0
 7JN  CONST_63  C26  N24  C15  C6    180.00   0.0  0
 7JN  CONST_64  H13  N24  C15  C6      0.00   0.0  0
 7JN  CONST_65  O28  C15  N24  C26     0.00   0.0  0
 7JN  Var_01    C11  C12  C9   C10   108.31  30.0  1
 7JN  Var_02    N24  C15  C6   C13   169.37  30.0  2
 7JN  Var_03    C9   C12  C26  N24  -152.33  30.0  3
 7JN  Var_04    C12  C26  N24  C15  -164.65  30.0  1
 7JN  Var_05    H25  C39  N29  C16   -62.87  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
 7JN  chir_01  C10  O8   C9   C19  positiv
 7JN  chir_04  C18  C3   C19  O34  negativ
 7JN  chir_05  C3   O8   N1   C18  negativ
 7JN  chir_06  C12  C26  C9   C11  both
 7JN  chir_07  C9   C12  C10  C11  both

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
 7JN  plan-1  C16  0.020
 7JN  plan-1  N29  0.020
 7JN  plan-1  C39  0.020
 7JN  plan-1  H24  0.020
 7JN  plan-2  C6   0.020
 7JN  plan-2  C13  0.020
 7JN  plan-2  C15  0.020
 7JN  plan-2  C20  0.020
 7JN  plan-2  C21  0.020
 7JN  plan-2  C27  0.020
 7JN  plan-2  C23  0.020
 7JN  plan-2  O33  0.020
 7JN  plan-2  O32  0.020
 7JN  plan-2  C14  0.020
 7JN  plan-2  H9   0.020
 7JN  plan-2  H12  0.020
 7JN  plan-3  C20  0.020
 7JN  plan-3  C35  0.020
 7JN  plan-3  C37  0.020
 7JN  plan-3  C30  0.020
 7JN  plan-3  C36  0.020
 7JN  plan-3  C31  0.020
 7JN  plan-3  C27  0.020
 7JN  plan-3  H6   0.020
 7JN  plan-3  H7   0.020
 7JN  plan-3  H8   0.020
 7JN  plan-3  H5   0.020
 7JN  plan-3  F38  0.020
 7JN  plan-4  N1   0.020
 7JN  plan-4  C4   0.020
 7JN  plan-4  C7   0.020
 7JN  plan-4  C3   0.020
 7JN  plan-4  N5   0.020
 7JN  plan-4  C2   0.020
 7JN  plan-4  N17  0.020
 7JN  plan-4  C25  0.020
 7JN  plan-4  N22  0.020
 7JN  plan-4  C16  0.020
 7JN  plan-4  N29  0.020
 7JN  plan-4  H1   0.020
 7JN  plan-4  H23  0.020
 7JN  plan-5  C6   0.020
 7JN  plan-5  C15  0.020
 7JN  plan-5  C26  0.020
 7JN  plan-5  O28  0.020
 7JN  plan-5  N24  0.020
 7JN  plan-5  H13  0.020

