# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 03:44:03 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-2-yl)propyl]cyclopentanecarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1nnc(C)n1[C@H]2C[C@@H]3CC[C@H](C2)N3CC[C@H](NC(=O)C4CCCC4)c5sccc5
#
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
 A4R  A4R  N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl}-1-(thiophen-2-yl)propyl]cyclopentanecarboxamide  ligand  72  33  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_A4R
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
 A4R  C1   C  CH3   0  -0.770  -5.7885  -2.8292   1.0614
 A4R  C2   C  CR5   0   0.394  -5.9005  -1.3820   0.7549
 A4R  N3   N  N     0  -0.351  -6.9780  -0.6630   0.8848
 A4R  N4   N  N     0  -0.346  -6.6768   0.6057   0.5119
 A4R  C5   C  CR5   0   0.465  -5.4227   0.6417   0.1614
 A4R  C6   C  CH1   0  -0.369  -4.7277   1.8835  -0.3108
 A4R  C7   C  CH3   0  -0.639  -5.3731   2.4017  -1.5959
 A4R  C8   C  CH3   0  -0.639  -4.7369   2.9493   0.7849
 A4R  N9   N  NR5   0  -0.505  -4.8822  -0.6025   0.2964
 A4R  C10  C  CH1   0  -0.123  -3.5214  -1.0547   0.0358
 A4R  C11  C  CH2   0  -0.423  -3.1332  -0.9294  -1.4384
 A4R  C12  C  CR15  0  -0.130  -1.6457  -1.2248  -1.6140
 A4R  C13  C  CH2   0  -0.475  -1.2491  -2.6058  -1.0429
 A4R  C14  C  CH2   0  -0.481  -0.8837  -2.3010   0.4231
 A4R  C15  C  CR15  0  -0.138  -1.0875  -0.7717   0.5397
 A4R  C16  C  CH2   0  -0.419  -2.5039  -0.4110   0.9790
 A4R  N17  N  NR5   0  -0.405  -0.8999  -0.2509  -0.8169
 A4R  C18  C  CH2   0  -0.272   0.4974  -0.1516  -1.2052
 A4R  C19  C  CH2   0  -0.459   1.1626   1.0696  -0.5811
 A4R  C20  C  CH1   0  -0.134   2.6742   1.1024  -0.8237
 A4R  N21  N  NH1   0  -0.649   3.2868  -0.0084  -0.1264
 A4R  C22  C  C     0   0.580   4.4763  -0.5483  -0.4667
 A4R  O23  O  O     0  -0.478   5.1343  -0.1252  -1.4035
 A4R  C24  C  CH1   0  -0.410   4.8970  -1.7118   0.4067
 A4R  C25  C  CH2   0  -0.441   3.8841  -2.8679   0.4249
 A4R  C26  C  CH2   0  -0.446   4.6909  -4.0044   1.0406
 A4R  C27  C  CH2   0  -0.447   6.0860  -3.8604   0.4137
 A4R  C28  C  CH2   0  -0.430   6.2179  -2.3767   0.0013
 A4R  C29  C  CR5   0  -0.119   3.2666   2.4163  -0.3984
 A4R  C30  C  CR15  0  -0.240   3.3617   3.5749  -1.1077
 A4R  C31  C  CR15  0  -0.181   3.9069   4.6475  -0.3472
 A4R  C32  C  CR15  0  -0.473   4.2145   4.2812   0.9265
 A4R  S33  S  S2    0   0.198   3.8483   2.6292   1.2089
 A4R  H1   H  HCH3  0   0.263  -5.5249  -3.4138   0.1789
 A4R  H2   H  HCH3  0   0.261  -5.0374  -3.0241   1.8281
 A4R  H3   H  HCH3  0   0.277  -6.7464  -3.1900   1.4282
 A4R  H4   H  HCH1  0   0.254  -3.6872   1.6466  -0.5352
 A4R  H5   H  HCH3  0   0.234  -4.8472   3.2904  -1.9460
 A4R  H6   H  HCH3  0   0.235  -5.3383   1.6551  -2.3904
 A4R  H7   H  HCH3  0   0.230  -6.4171   2.6681  -1.4298
 A4R  H8   H  HCH3  0   0.235  -4.2427   2.5966   1.6913
 A4R  H9   H  HCH3  0   0.234  -4.2120   3.8427   0.4447
 A4R  H10  H  HCH3  0   0.230  -5.7560   3.2338   1.0464
 A4R  H11  H  HCH1  0   0.278  -3.5335  -2.1217   0.2656
 A4R  H12  H  HCH2  0   0.249  -3.7349  -1.6221  -2.0311
 A4R  H13  H  HCH2  0   0.247  -3.3277   0.0743  -1.8196
 A4R  H14  H  HCR5  0   0.250  -1.3871  -1.1255  -2.6700
 A4R  H15  H  HCH2  0   0.243  -2.0526  -3.3390  -1.1368
 A4R  H16  H  HCH2  0   0.250  -0.3926  -3.0084  -1.5853
 A4R  H17  H  HCH2  0   0.245  -1.5004  -2.8496   1.1375
 A4R  H18  H  HCH2  0   0.247   0.1502  -2.5740   0.6400
 A4R  H19  H  HCR5  0   0.250  -0.3808  -0.3151   1.2347
 A4R  H20  H  HCH2  0   0.247  -2.5954   0.6766   0.9828
 A4R  H21  H  HCH2  0   0.249  -2.6900  -0.7554   1.9990
 A4R  H23  H  HCH2  0   0.201   1.0688  -1.0614  -0.9691
 A4R  H24  H  HCH2  0   0.244   0.5406  -0.0470  -2.2924
 A4R  H25  H  HCH2  0   0.261   0.7193   1.9736  -1.0007
 A4R  H26  H  HCH2  0   0.234   0.9803   1.1117   0.4976
 A4R  H27  H  HCH1  0   0.268   2.8594   0.9866  -1.8955
 A4R  H28  H  HNH1  0   0.397   2.7956  -0.3850   0.6695
 A4R  H29  H  HCH1  0   0.273   4.9855  -1.3319   1.4320
 A4R  H30  H  HCH2  0   0.236   2.9766  -2.6395   0.9875
 A4R  H31  H  HCH2  0   0.232   3.5843  -3.1194  -0.5973
 A4R  H32  H  HCH2  0   0.224   4.7430  -3.8649   2.1233
 A4R  H33  H  HCH2  0   0.236   4.2470  -4.9847   0.8624
 A4R  H34  H  HCH2  0   0.231   6.8719  -4.1692   1.1034
 A4R  H35  H  HCH2  0   0.228   6.1697  -4.5011  -0.4653
 A4R  H36  H  HCH2  0   0.233   6.3680  -2.2912  -1.0751
 A4R  H37  H  HCH2  0   0.237   7.0694  -1.8890   0.4757
 A4R  H38  H  HCR5  0   0.259   3.0554   3.6639  -2.1415
 A4R  H39  H  HCR5  0   0.264   4.0695   5.6428  -0.7360
 A4R  H40  H  HCR5  0   0.292   4.6499   4.8849   1.7077

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
 A4R  C32  C31  aromatic  1.360  0.020  1.360
 A4R  C32  S33  aromatic  1.716  0.020  1.716
 A4R  C31  C30  aromatic  1.423  0.020  1.423
 A4R  C30  C29  aromatic  1.362  0.020  1.362
 A4R  S33  C29  aromatic  1.723  0.020  1.723
 A4R  C7   C6   single    1.529  0.020  1.529
 A4R  C29  C20  single    1.503  0.020  1.503
 A4R  C6   C8   single    1.529  0.020  1.529
 A4R  C6   C5   single    1.499  0.020  1.499
 A4R  C11  C12  single    1.527  0.020  1.527
 A4R  C11  C10  single    1.530  0.020  1.530
 A4R  C12  N17  single    1.463  0.020  1.463
 A4R  C12  C13  single    1.546  0.020  1.546
 A4R  C20  C19  single    1.531  0.020  1.531
 A4R  C20  N21  single    1.448  0.020  1.448
 A4R  C18  C19  single    1.524  0.020  1.524
 A4R  C18  N17  single    1.454  0.020  1.454
 A4R  C5   N4   aromatic  1.303  0.020  1.303
 A4R  C5   N9   aromatic  1.363  0.020  1.363
 A4R  N17  C15  single    1.465  0.020  1.465
 A4R  N4   N3   aromatic  1.356  0.020  1.356
 A4R  N21  C22  single    1.350  0.020  1.350
 A4R  C13  C14  single    1.541  0.020  1.541
 A4R  N9   C10  single    1.457  0.020  1.457
 A4R  N9   C2   aromatic  1.362  0.020  1.362
 A4R  C10  C16  single    1.530  0.020  1.530
 A4R  N3   C2   aromatic  1.302  0.020  1.302
 A4R  C22  O23  double    1.220  0.020  1.220
 A4R  C22  C24  single    1.514  0.020  1.514
 A4R  C15  C16  single    1.526  0.020  1.526
 A4R  C15  C14  single    1.547  0.020  1.547
 A4R  C2   C1   single    1.483  0.020  1.483
 A4R  C24  C28  single    1.533  0.020  1.533
 A4R  C24  C25  single    1.537  0.020  1.537
 A4R  C28  C27  single    1.546  0.020  1.546
 A4R  C25  C26  single    1.524  0.020  1.524
 A4R  C27  C26  single    1.536  0.020  1.536
 A4R  C1   H1   single    0.970  0.020  1.090
 A4R  C1   H2   single    0.970  0.020  1.090
 A4R  C1   H3   single    0.970  0.020  1.090
 A4R  C6   H4   single    0.970  0.020  1.090
 A4R  C7   H5   single    0.970  0.020  1.090
 A4R  C7   H6   single    0.970  0.020  1.090
 A4R  C7   H7   single    0.970  0.020  1.090
 A4R  C8   H8   single    0.970  0.020  1.090
 A4R  C8   H9   single    0.970  0.020  1.090
 A4R  C8   H10  single    0.970  0.020  1.090
 A4R  C10  H11  single    0.970  0.020  1.090
 A4R  C11  H12  single    0.970  0.020  1.090
 A4R  C11  H13  single    0.970  0.020  1.090
 A4R  C12  H14  single    0.970  0.020  1.090
 A4R  C13  H15  single    0.970  0.020  1.090
 A4R  C13  H16  single    0.970  0.020  1.090
 A4R  C14  H17  single    0.970  0.020  1.090
 A4R  C14  H18  single    0.970  0.020  1.090
 A4R  C15  H19  single    0.970  0.020  1.090
 A4R  C16  H20  single    0.970  0.020  1.090
 A4R  C16  H21  single    0.970  0.020  1.090
 A4R  C18  H23  single    0.970  0.020  1.090
 A4R  C18  H24  single    0.970  0.020  1.090
 A4R  C19  H25  single    0.970  0.020  1.090
 A4R  C19  H26  single    0.970  0.020  1.090
 A4R  C20  H27  single    0.970  0.020  1.090
 A4R  N21  H28  single    0.860  0.020  1.020
 A4R  C24  H29  single    0.970  0.020  1.090
 A4R  C25  H30  single    0.970  0.020  1.090
 A4R  C25  H31  single    0.970  0.020  1.090
 A4R  C26  H32  single    0.970  0.020  1.090
 A4R  C26  H33  single    0.970  0.020  1.090
 A4R  C27  H34  single    0.970  0.020  1.090
 A4R  C27  H35  single    0.970  0.020  1.090
 A4R  C28  H36  single    0.970  0.020  1.090
 A4R  C28  H37  single    0.970  0.020  1.090
 A4R  C30  H38  single    0.930  0.020  1.080
 A4R  C31  H39  single    0.930  0.020  1.080
 A4R  C32  H40  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
 A4R  H3   C1   H2   108.07  3.000
 A4R  H3   C1   H1   107.94  3.000
 A4R  H2   C1   H1   107.85  3.000
 A4R  H3   C1   C2   109.07  3.000
 A4R  H2   C1   C2   111.80  3.000
 A4R  H1   C1   C2   111.96  3.000
 A4R  N9   C2   N3   109.65  3.000
 A4R  N3   C2   C1   125.50  3.000
 A4R  N9   C2   C1   124.85  3.000
 A4R  N4   N3   C2   107.78  3.000
 A4R  C5   N4   N3   108.28  3.000
 A4R  N9   C5   C6   127.11  3.000
 A4R  N9   C5   N4   109.25  3.000
 A4R  C6   C5   N4   123.63  3.000
 A4R  H4   C6   C8   107.74  3.000
 A4R  H4   C6   C7   107.67  3.000
 A4R  C8   C6   C7   111.33  3.000
 A4R  H4   C6   C5   109.10  3.000
 A4R  C8   C6   C5   110.43  3.000
 A4R  C7   C6   C5   110.48  3.000
 A4R  H7   C7   H6   107.99  3.000
 A4R  H7   C7   H5   108.16  3.000
 A4R  H6   C7   H5   107.97  3.000
 A4R  H7   C7   C6   111.04  3.000
 A4R  H6   C7   C6   111.52  3.000
 A4R  H5   C7   C6   110.04  3.000
 A4R  H10  C8   H9   108.12  3.000
 A4R  H10  C8   H8   107.98  3.000
 A4R  H9   C8   H8   107.82  3.000
 A4R  H10  C8   C6   111.08  3.000
 A4R  H9   C8   C6   110.16  3.000
 A4R  H8   C8   C6   111.55  3.000
 A4R  C10  N9   C5   129.47  3.000
 A4R  C10  N9   C2   125.50  3.000
 A4R  C5   N9   C2   105.03  3.000
 A4R  H11  C10  C16  106.80  3.000
 A4R  H11  C10  C11  106.61  3.000
 A4R  C16  C10  C11  113.02  3.000
 A4R  H11  C10  N9   104.79  3.000
 A4R  C16  C10  N9   112.35  3.000
 A4R  C11  C10  N9   112.57  3.000
 A4R  H13  C11  H12  107.19  3.000
 A4R  H13  C11  C12  108.15  3.000
 A4R  H12  C11  C12  110.58  3.000
 A4R  H13  C11  C10  111.52  3.000
 A4R  H12  C11  C10  109.34  3.000
 A4R  C12  C11  C10  110.02  3.000
 A4R  H14  C12  N17  110.23  3.000
 A4R  H14  C12  C13  112.20  3.000
 A4R  N17  C12  C13  105.23  3.000
 A4R  H14  C12  C11  108.93  3.000
 A4R  C13  C12  C11  112.35  3.000
 A4R  N17  C12  C11  107.77  3.000
 A4R  H16  C13  H15  106.70  3.000
 A4R  H16  C13  C14  111.09  3.000
 A4R  H15  C13  C14  112.90  3.000
 A4R  H16  C13  C12  110.32  3.000
 A4R  H15  C13  C12  112.29  3.000
 A4R  C14  C13  C12  103.62  3.000
 A4R  H18  C14  H17  106.23  3.000
 A4R  H18  C14  C15  110.93  3.000
 A4R  H17  C14  C15  111.90  3.000
 A4R  H18  C14  C13  111.36  3.000
 A4R  H17  C14  C13  112.89  3.000
 A4R  C15  C14  C13  103.65  3.000
 A4R  H19  C15  N17  110.98  3.000
 A4R  H19  C15  C16  108.59  3.000
 A4R  N17  C15  C16  107.54  3.000
 A4R  H19  C15  C14  112.10  3.000
 A4R  C16  C15  C14  112.19  3.000
 A4R  N17  C15  C14  105.35  3.000
 A4R  H21  C16  H20  107.26  3.000
 A4R  H21  C16  C15  110.63  3.000
 A4R  H20  C16  C15  108.32  3.000
 A4R  H21  C16  C10  109.25  3.000
 A4R  H20  C16  C10  111.45  3.000
 A4R  C15  C16  C10  109.90  3.000
 A4R  C18  N17  C15  113.25  3.000
 A4R  C15  N17  C12  101.69  3.000
 A4R  C18  N17  C12  112.95  3.000
 A4R  H24  C18  H23  105.79  3.000
 A4R  H24  C18  C19  108.26  3.000
 A4R  H23  C18  C19  110.37  3.000
 A4R  H24  C18  N17  108.07  3.000
 A4R  H23  C18  N17  112.67  3.000
 A4R  C19  C18  N17  111.40  3.000
 A4R  H26  C19  H25  106.23  3.000
 A4R  H26  C19  C20  108.64  3.000
 A4R  H25  C19  C20  108.82  3.000
 A4R  H26  C19  C18  111.20  3.000
 A4R  H25  C19  C18  109.21  3.000
 A4R  C20  C19  C18  112.53  3.000
 A4R  H27  C20  C29  107.64  3.000
 A4R  H27  C20  N21  108.61  3.000
 A4R  C29  C20  N21  111.58  3.000
 A4R  H27  C20  C19  108.67  3.000
 A4R  N21  C20  C19  108.97  3.000
 A4R  C29  C20  C19  111.29  3.000
 A4R  H28  N21  C22  118.61  3.000
 A4R  H28  N21  C20  117.44  3.000
 A4R  C22  N21  C20  123.95  3.000
 A4R  C24  C22  O23  124.00  3.000
 A4R  C24  C22  N21  114.00  3.000
 A4R  O23  C22  N21  122.00  3.000
 A4R  H29  C24  C28  109.14  3.000
 A4R  H29  C24  C25  107.61  3.000
 A4R  C28  C24  C25  104.16  3.000
 A4R  H29  C24  C22  107.18  3.000
 A4R  C25  C24  C22  113.68  3.000
 A4R  C28  C24  C22  114.83  3.000
 A4R  H31  C25  H30  107.56  3.000
 A4R  H31  C25  C26  110.55  3.000
 A4R  H30  C25  C26  112.82  3.000
 A4R  H31  C25  C24  110.01  3.000
 A4R  H30  C25  C24  113.36  3.000
 A4R  C26  C25  C24  102.52  3.000
 A4R  H33  C26  H32  107.22  3.000
 A4R  H33  C26  C27  112.78  3.000
 A4R  H32  C26  C27  110.42  3.000
 A4R  H33  C26  C25  112.89  3.000
 A4R  H32  C26  C25  109.28  3.000
 A4R  C27  C26  C25  104.24  3.000
 A4R  H35  C27  H34  106.74  3.000
 A4R  H35  C27  C28  110.01  3.000
 A4R  H34  C27  C28  112.28  3.000
 A4R  H35  C27  C26  110.08  3.000
 A4R  H34  C27  C26  111.72  3.000
 A4R  C28  C27  C26  106.05  3.000
 A4R  H37  C28  H36  106.69  3.000
 A4R  H37  C28  C27  112.34  3.000
 A4R  H36  C28  C27  110.52  3.000
 A4R  H37  C28  C24  111.33  3.000
 A4R  H36  C28  C24  110.22  3.000
 A4R  C27  C28  C24  105.79  3.000
 A4R  S33  C29  C30  110.93  3.000
 A4R  S33  C29  C20  120.35  3.000
 A4R  C30  C29  C20  128.61  3.000
 A4R  H38  C30  C31  123.85  3.000
 A4R  H38  C30  C29  123.22  3.000
 A4R  C31  C30  C29  112.93  3.000
 A4R  H39  C31  C32  123.41  3.000
 A4R  H39  C31  C30  124.01  3.000
 A4R  C32  C31  C30  112.58  3.000
 A4R  H40  C32  S33  120.38  3.000
 A4R  H40  C32  C31  128.20  3.000
 A4R  S33  C32  C31  111.42  3.000
 A4R  C32  S33  C29   92.15  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
 A4R  CONST_01  N4   C5   N9   C2      0.00   0.0  0
 A4R  CONST_02  C5   N4   N3   C2      0.00   0.0  0
 A4R  CONST_03  N9   C5   N4   N3      0.00   0.0  0
 A4R  CONST_04  C5   N9   C2   N3      0.00   0.0  0
 A4R  CONST_05  N9   C2   N3   N4      0.00   0.0  0
 A4R  CONST_06  C32  C31  C30  C29     0.00   0.0  0
 A4R  CONST_07  C31  C32  S33  C29     0.00   0.0  0
 A4R  CONST_08  S33  C32  C31  C30     0.00   0.0  0
 A4R  CONST_09  C32  S33  C29  C30     0.00   0.0  0
 A4R  CONST_10  S33  C29  C30  C31     0.00   0.0  0
 A4R  CONST_11  C10  N9   C2   N3    180.00   0.0  0
 A4R  CONST_12  C10  N9   C5   N4    180.00   0.0  0
 A4R  CONST_13  C5   N9   C2   C1    180.00   0.0  0
 A4R  CONST_14  C10  N9   C2   C1      0.00   0.0  0
 A4R  CONST_15  N4   N3   C2   C1    180.00   0.0  0
 A4R  CONST_16  C6   C5   N9   C2    180.00   0.0  0
 A4R  CONST_17  C6   C5   N4   N3    180.00   0.0  0
 A4R  CONST_18  C10  N9   C5   C6      0.00   0.0  0
 A4R  CONST_19  C31  C30  C29  C20   180.00   0.0  0
 A4R  CONST_20  C32  S33  C29  C20   180.00   0.0  0
 A4R  CONST_21  H39  C31  C30  C29   180.00   0.0  0
 A4R  CONST_22  H40  C32  S33  C29   180.00   0.0  0
 A4R  CONST_23  H38  C30  C31  C32   180.00   0.0  0
 A4R  CONST_24  C24  C22  N21  C20   180.00   0.0  0
 A4R  CONST_25  H28  N21  C22  C24     0.00   0.0  0
 A4R  CONST_26  O23  C22  N21  C20     0.00   0.0  0
 A4R  Var_01    C15  C14  C13  C12    -0.80  30.0  3
 A4R  Var_02    C26  C27  C28  C24     0.16  30.0  1
 A4R  Var_03    C27  C26  C25  C24   -39.78  30.0  1
 A4R  Var_04    C28  C27  C26  C25    24.64  30.0  1
 A4R  Var_05    C7   C6   C5   N4    -62.12  30.0  2
 A4R  Var_06    C19  C18  N17  C12   167.40  30.0  1
 A4R  Var_07    H1   C1   C2   N3    118.43  30.0  2
 A4R  Var_08    C20  C19  C18  N17   172.61  30.0  3
 A4R  Var_09    H5   C7   C6   C5   -178.62  30.0  3
 A4R  Var_10    H8   C8   C6   C5     59.09  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
 A4R  chir_01  C10  C11  N9   C16  positiv
 A4R  chir_02  C12  N17  C11  C13  positiv
 A4R  chir_03  C15  N17  C16  C14  negativ
 A4R  chir_04  C20  N21  C29  C19  positiv
 A4R  chir_05  C24  C22  C28  C25  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
 A4R  plan-1  C1   0.020
 A4R  plan-1  C2   0.020
 A4R  plan-1  N3   0.020
 A4R  plan-1  N4   0.020
 A4R  plan-1  C5   0.020
 A4R  plan-1  C6   0.020
 A4R  plan-1  N9   0.020
 A4R  plan-1  C10  0.020
 A4R  plan-2  C20  0.020
 A4R  plan-2  C29  0.020
 A4R  plan-2  C30  0.020
 A4R  plan-2  C31  0.020
 A4R  plan-2  C32  0.020
 A4R  plan-2  S33  0.020
 A4R  plan-2  H38  0.020
 A4R  plan-2  H39  0.020
 A4R  plan-2  H40  0.020
 A4R  plan-3  C20  0.020
 A4R  plan-3  N21  0.020
 A4R  plan-3  C22  0.020
 A4R  plan-3  O23  0.020
 A4R  plan-3  C24  0.020
 A4R  plan-3  H28  0.020

