# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 16 02:52:44 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: 1-[4-(3-{4-amino-5-[1-(oxan-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)piperazin-1-yl]ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCN(CC1)c2cccc(c2)c3cc(c4ccnn4C5CCOCC5)c6n3ncnc6N
#
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
 85S  85S  1-[4-(3-{4-amino-5-[1-(oxan-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)piperazin-1-yl]ethan-1-one  ligand  66  36  .  2021-08-06  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_85S
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
 85S  C5   C  CR56  0   0.305  -2.8248   1.6522  -0.5953
 85S  C6   C  CR6   0   0.406  -3.9461   2.5020  -0.8436
 85S  N1   N  N     0  -0.479  -3.8611   3.7964  -0.5941
 85S  C7   C  CR5   0   0.359  -0.7386   1.3537   0.1851
 85S  C8   C  CR15  0  -0.413  -1.2268   0.1298  -0.2473
 85S  C9   C  CR5   0  -0.023  -2.5285   0.3009  -0.7397
 85S  C11  C  CR5   0   0.352  -3.3774  -0.7291  -1.3238
 85S  C12  C  CR6   0   0.088   0.5744   1.6538   0.7562
 85S  N3   N  N     0  -0.274  -1.6286   3.5858   0.2023
 85S  C15  C  CR15  0  -0.065  -4.6116  -2.0349  -2.5968
 85S  N4   N  N     0  -0.436  -1.7224   2.2639  -0.0366
 85S  C2   C  CR16  0   0.067  -2.6996   4.2508  -0.0966
 85S  N10  N  NH2   0  -0.823  -5.0884   2.0117  -1.3139
 85S  N13  N  NR5   0  -0.343  -3.7305  -1.8705  -0.6848
 85S  N14  N  N     0  -0.271  -4.4700  -2.6673  -1.4476
 85S  C16  C  CR15  0  -0.585  -3.9436  -0.8036  -2.5834
 85S  C17  C  CH1   0  -0.097  -3.4008  -2.2727   0.6720
 85S  C18  C  CH2   0  -0.461  -2.3983  -3.4217   0.6935
 85S  C19  C  CH2   0  -0.185  -2.1175  -3.8229   2.1343
 85S  O20  O  O2    0  -0.481  -3.2981  -4.1597   2.8277
 85S  C21  C  CH2   0  -0.188  -4.2163  -3.0898   2.8676
 85S  C22  C  CH2   0  -0.449  -4.6405  -2.6506   1.4731
 85S  C23  C  CR16  0  -0.321   0.7638   2.6127   1.7551
 85S  C24  C  CR16  0  -0.231   2.0329   2.7933   2.2748
 85S  C25  C  CR16  0  -0.368   3.1181   2.0559   1.8217
 85S  C26  C  CR6   0   0.408   2.9492   1.0806   0.8311
 85S  C27  C  CR16  0  -0.422   1.6594   0.9014   0.3146
 85S  N28  N  NT    0  -0.528   4.0026   0.2870   0.3766
 85S  C29  C  CH2   0  -0.308   5.2989   0.4580   1.0044
 85S  C30  C  CH2   0  -0.307   6.2180  -0.7092   0.6824
 85S  N31  N  NT    0  -0.445   6.3154  -0.9171  -0.7467
 85S  C32  C  CH2   0  -0.316   5.0201  -1.1062  -1.3629
 85S  C33  C  CH2   0  -0.296   4.1129   0.0725  -1.0597
 85S  C34  C  C     0   0.517   7.5031  -0.8841  -1.3920
 85S  C35  C  CH3   0  -0.806   7.4841  -1.0966  -2.8879
 85S  O36  O  O     0  -0.507   8.5579  -0.6956  -0.7983
 85S  H1   H  HCR5  0   0.269  -0.6819  -0.8009  -0.2041
 85S  H2   H  HCR5  0   0.264  -5.1815  -2.4797  -3.3984
 85S  H3   H  HCR6  0   0.276  -2.6389   5.3166   0.0871
 85S  H4   H  HNH2  0   0.428  -5.2084   1.0389  -1.5397
 85S  H5   H  HNH2  0   0.410  -5.8543   2.6389  -1.4952
 85S  H6   H  HCR5  0   0.281  -3.8483  -0.0849  -3.3811
 85S  H7   H  HCH1  0   0.267  -2.9425  -1.3984   1.1412
 85S  H8   H  HCH2  0   0.243  -2.8002  -4.2735   0.1382
 85S  H9   H  HCH2  0   0.250  -1.4620  -3.1281   0.2122
 85S  H10  H  HCH2  0   0.245  -1.4648  -4.6961   2.1661
 85S  H11  H  HCH2  0   0.201  -1.5931  -3.0027   2.6470
 85S  H12  H  HCH2  0   0.244  -5.0818  -3.4317   3.4367
 85S  H13  H  HCH2  0   0.202  -3.7849  -2.2337   3.4080
 85S  H14  H  HCH2  0   0.250  -5.3226  -1.8010   1.5512
 85S  H15  H  HCH2  0   0.243  -5.1761  -3.4619   0.9754
 85S  H16  H  HCR6  0   0.248  -0.0619   3.2010   2.1255
 85S  H17  H  HCR6  0   0.255   2.1899   3.5361   3.0464
 85S  H18  H  HCR6  0   0.270   4.0915   2.2634   2.2422
 85S  H19  H  HCR6  0   0.262   1.4878   0.1550  -0.4489
 85S  H20  H  HCH2  0   0.223   5.7772   1.4007   0.6984
 85S  H21  H  HCH2  0   0.260   5.1791   0.4861   2.0874
 85S  H22  H  HCH2  0   0.270   7.2041  -0.5148   1.0950
 85S  H23  H  HCH2  0   0.245   5.8305  -1.6190   1.1528
 85S  H24  H  HCH2  0   0.280   5.1058  -1.2172  -2.4396
 85S  H25  H  HCH2  0   0.249   4.5664  -2.0245  -0.9754
 85S  H26  H  HCH2  0   0.264   3.1383  -0.1411  -1.4923
 85S  H27  H  HCH2  0   0.226   4.5033   0.9709  -1.5609
 85S  H28  H  HCH3  0   0.265   6.9218  -0.3140  -3.3989
 85S  H29  H  HCH3  0   0.269   8.5053  -1.0807  -3.2592
 85S  H30  H  HCH3  0   0.266   7.0343  -2.0525  -3.1575

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
 85S  C15  N14  aromatic  1.319  0.020  1.319
 85S  C15  C16  aromatic  1.401  0.020  1.401
 85S  N14  N13  aromatic  1.328  0.020  1.328
 85S  C16  C11  aromatic  1.383  0.020  1.383
 85S  C22  C21  single    1.522  0.020  1.522
 85S  C22  C17  single    1.524  0.020  1.524
 85S  N13  C11  aromatic  1.355  0.020  1.355
 85S  N13  C17  single    1.453  0.020  1.453
 85S  C11  C9   single    1.457  0.020  1.457
 85S  C21  O20  single    1.410  0.020  1.410
 85S  C17  C18  single    1.525  0.020  1.525
 85S  O20  C19  single    1.410  0.020  1.410
 85S  C9   C8   aromatic  1.402  0.020  1.402
 85S  C9   C5   aromatic  1.391  0.020  1.391
 85S  C8   C7   aromatic  1.387  0.020  1.387
 85S  C18  C19  single    1.522  0.020  1.522
 85S  C23  C24  aromatic  1.383  0.020  1.383
 85S  C23  C12  aromatic  1.398  0.020  1.398
 85S  N10  C6   single    1.329  0.020  1.329
 85S  C5   C6   aromatic  1.429  0.020  1.429
 85S  C5   N4   aromatic  1.379  0.020  1.379
 85S  C24  C25  aromatic  1.388  0.020  1.388
 85S  C7   C12  single    1.463  0.020  1.463
 85S  C7   N4   aromatic  1.358  0.020  1.358
 85S  C6   N1   aromatic  1.321  0.020  1.321
 85S  C12  C27  aromatic  1.392  0.020  1.392
 85S  N4   N3   aromatic  1.347  0.020  1.347
 85S  C25  C26  aromatic  1.400  0.020  1.400
 85S  N1   C2   aromatic  1.343  0.020  1.343
 85S  N3   C2   aromatic  1.296  0.020  1.296
 85S  C27  C26  aromatic  1.401  0.020  1.401
 85S  C26  N28  single    1.395  0.020  1.395
 85S  N28  C29  single    1.450  0.020  1.450
 85S  N28  C33  single    1.456  0.020  1.456
 85S  C29  C30  single    1.520  0.020  1.520
 85S  C33  C32  single    1.518  0.020  1.518
 85S  C30  N31  single    1.447  0.020  1.447
 85S  C32  N31  single    1.447  0.020  1.447
 85S  N31  C34  single    1.352  0.020  1.352
 85S  C34  O36  double    1.225  0.020  1.225
 85S  C34  C35  single    1.511  0.020  1.511
 85S  C8   H1   single    0.930  0.020  1.080
 85S  C15  H2   single    0.930  0.020  1.080
 85S  C2   H3   single    0.930  0.020  1.080
 85S  N10  H4   single    0.860  0.020  1.020
 85S  N10  H5   single    0.860  0.020  1.020
 85S  C16  H6   single    0.930  0.020  1.080
 85S  C17  H7   single    0.970  0.020  1.090
 85S  C18  H8   single    0.970  0.020  1.090
 85S  C18  H9   single    0.970  0.020  1.090
 85S  C19  H10  single    0.970  0.020  1.090
 85S  C19  H11  single    0.970  0.020  1.090
 85S  C21  H12  single    0.970  0.020  1.090
 85S  C21  H13  single    0.970  0.020  1.090
 85S  C22  H14  single    0.970  0.020  1.090
 85S  C22  H15  single    0.970  0.020  1.090
 85S  C23  H16  single    0.930  0.020  1.080
 85S  C24  H17  single    0.930  0.020  1.080
 85S  C25  H18  single    0.930  0.020  1.080
 85S  C27  H19  single    0.930  0.020  1.080
 85S  C29  H20  single    0.970  0.020  1.090
 85S  C29  H21  single    0.970  0.020  1.090
 85S  C30  H22  single    0.970  0.020  1.090
 85S  C30  H23  single    0.970  0.020  1.090
 85S  C32  H24  single    0.970  0.020  1.090
 85S  C32  H25  single    0.970  0.020  1.090
 85S  C33  H26  single    0.970  0.020  1.090
 85S  C33  H27  single    0.970  0.020  1.090
 85S  C35  H28  single    0.970  0.020  1.090
 85S  C35  H29  single    0.970  0.020  1.090
 85S  C35  H30  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
 85S  N4   C5   C9   107.62  3.000
 85S  N4   C5   C6   115.72  3.000
 85S  C9   C5   C6   136.64  3.000
 85S  N10  C6   N1   118.92  3.000
 85S  N1   C6   C5   119.97  3.000
 85S  N10  C6   C5   121.11  3.000
 85S  C2   N1   C6   117.21  3.000
 85S  N4   C7   C12  125.19  3.000
 85S  N4   C7   C8   106.59  3.000
 85S  C12  C7   C8   128.22  3.000
 85S  H1   C8   C9   126.01  3.000
 85S  H1   C8   C7   124.81  3.000
 85S  C9   C8   C7   109.18  3.000
 85S  C11  C9   C8   126.54  3.000
 85S  C8   C9   C5   106.25  3.000
 85S  C11  C9   C5   127.18  3.000
 85S  C16  C11  N13  106.11  3.000
 85S  N13  C11  C9   123.94  3.000
 85S  C16  C11  C9   129.92  3.000
 85S  C27  C12  C23  119.46  3.000
 85S  C27  C12  C7   117.70  3.000
 85S  C23  C12  C7   122.78  3.000
 85S  C2   N3   N4   113.91  3.000
 85S  H2   C15  C16  128.39  3.000
 85S  H2   C15  N14  120.40  3.000
 85S  C16  C15  N14  111.21  3.000
 85S  N3   N4   C7   125.33  3.000
 85S  N3   N4   C5   124.26  3.000
 85S  C7   N4   C5   110.36  3.000
 85S  H3   C2   N3   114.80  3.000
 85S  H3   C2   N1   116.38  3.000
 85S  N3   C2   N1   128.82  3.000
 85S  H5   N10  H4   118.13  3.000
 85S  H5   N10  C6   119.21  3.000
 85S  H4   N10  C6   122.60  3.000
 85S  C17  N13  N14  119.78  3.000
 85S  C17  N13  C11  127.91  3.000
 85S  N14  N13  C11  112.32  3.000
 85S  N13  N14  C15  105.81  3.000
 85S  H6   C16  C15  128.40  3.000
 85S  H6   C16  C11  127.00  3.000
 85S  C15  C16  C11  104.55  3.000
 85S  H7   C17  C22  108.29  3.000
 85S  H7   C17  C18  108.72  3.000
 85S  C22  C17  C18  109.91  3.000
 85S  H7   C17  N13  105.94  3.000
 85S  C18  C17  N13  111.77  3.000
 85S  C22  C17  N13  112.02  3.000
 85S  H9   C18  H8   107.49  3.000
 85S  H9   C18  C19  109.25  3.000
 85S  H8   C18  C19  110.08  3.000
 85S  H9   C18  C17  110.77  3.000
 85S  H8   C18  C17  109.77  3.000
 85S  C19  C18  C17  109.47  3.000
 85S  H11  C19  H10  107.34  3.000
 85S  H11  C19  O20  110.37  3.000
 85S  H10  C19  O20  107.19  3.000
 85S  H11  C19  C18  109.42  3.000
 85S  H10  C19  C18  110.43  3.000
 85S  O20  C19  C18  111.97  3.000
 85S  C21  O20  C19  112.20  3.000
 85S  H13  C21  H12  107.38  3.000
 85S  H13  C21  C22  109.55  3.000
 85S  H12  C21  C22  110.32  3.000
 85S  H13  C21  O20  110.41  3.000
 85S  H12  C21  O20  107.07  3.000
 85S  C22  C21  O20  111.98  3.000
 85S  H15  C22  H14  107.71  3.000
 85S  H15  C22  C21  109.86  3.000
 85S  H14  C22  C21  109.44  3.000
 85S  H15  C22  C17  110.10  3.000
 85S  H14  C22  C17  110.66  3.000
 85S  C21  C22  C17  109.05  3.000
 85S  H16  C23  C24  120.12  3.000
 85S  H16  C23  C12  121.03  3.000
 85S  C24  C23  C12  118.85  3.000
 85S  H17  C24  C25  118.94  3.000
 85S  H17  C24  C23  119.37  3.000
 85S  C25  C24  C23  121.69  3.000
 85S  H18  C25  C26  121.18  3.000
 85S  H18  C25  C24  118.37  3.000
 85S  C26  C25  C24  120.44  3.000
 85S  N28  C26  C27  120.16  3.000
 85S  N28  C26  C25  122.38  3.000
 85S  C27  C26  C25  117.45  3.000
 85S  H19  C27  C26  119.65  3.000
 85S  H19  C27  C12  118.24  3.000
 85S  C26  C27  C12  122.11  3.000
 85S  C33  N28  C29  112.12  3.000
 85S  C33  N28  C26  117.53  3.000
 85S  C29  N28  C26  117.83  3.000
 85S  H21  C29  H20  107.57  3.000
 85S  H21  C29  C30  107.26  3.000
 85S  H20  C29  C30  109.64  3.000
 85S  H21  C29  N28  109.57  3.000
 85S  H20  C29  N28  111.66  3.000
 85S  C30  C29  N28  110.99  3.000
 85S  H23  C30  H22  107.86  3.000
 85S  H23  C30  N31  109.18  3.000
 85S  H22  C30  N31  109.85  3.000
 85S  H23  C30  C29  109.45  3.000
 85S  H22  C30  C29  109.33  3.000
 85S  N31  C30  C29  111.11  3.000
 85S  C34  N31  C32  125.89  3.000
 85S  C34  N31  C30  121.79  3.000
 85S  C32  N31  C30  112.28  3.000
 85S  H25  C32  H24  107.33  3.000
 85S  H25  C32  C33  109.44  3.000
 85S  H24  C32  C33  108.94  3.000
 85S  H25  C32  N31  109.25  3.000
 85S  H24  C32  N31  111.41  3.000
 85S  C33  C32  N31  110.40  3.000
 85S  H27  C33  H26  107.29  3.000
 85S  H27  C33  C32  109.33  3.000
 85S  H26  C33  C32  107.68  3.000
 85S  H27  C33  N28  110.84  3.000
 85S  H26  C33  N28  110.69  3.000
 85S  C32  C33  N28  110.89  3.000
 85S  O36  C34  C35  120.81  3.000
 85S  C35  C34  N31  117.26  3.000
 85S  O36  C34  N31  121.93  3.000
 85S  H30  C35  H29  108.42  3.000
 85S  H30  C35  H28  107.49  3.000
 85S  H29  C35  H28  108.29  3.000
 85S  H30  C35  C34  111.92  3.000
 85S  H29  C35  C34  108.92  3.000
 85S  H28  C35  C34  111.68  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
 85S  CONST_03  C7   C8   C9   C5      0.00   0.0  0
 85S  CONST_04  C2   N1   C6   C5      0.00   0.0  0
 85S  CONST_05  C8   C7   N4   C5      0.00   0.0  0
 85S  CONST_06  C12  C7   N4   C5    180.00   0.0  0
 85S  CONST_07  C2   N3   N4   C5      0.00   0.0  0
 85S  CONST_08  C11  C9   C5   C6      0.00   0.0  0
 85S  CONST_09  C8   C9   C5   C6    180.00   0.0  0
 85S  CONST_10  C7   N4   C5   C6    180.00   0.0  0
 85S  CONST_11  N3   N4   C5   C6      0.00   0.0  0
 85S  CONST_12  N3   C2   N1   C6      0.00   0.0  0
 85S  CONST_13  C9   C5   C6   N1    180.00   0.0  0
 85S  CONST_14  N4   C5   C6   N1      0.00   0.0  0
 85S  CONST_15  N4   N3   C2   N1      0.00   0.0  0
 85S  CONST_16  C11  C9   C8   C7    180.00   0.0  0
 85S  CONST_17  C24  C23  C12  C7    180.00   0.0  0
 85S  CONST_18  C26  C27  C12  C7    180.00   0.0  0
 85S  CONST_19  C9   C5   N4   C7      0.00   0.0  0
 85S  CONST_20  C2   N3   N4   C7    180.00   0.0  0
 85S  CONST_23  N4   C5   C9   C8      0.00   0.0  0
 85S  CONST_26  N3   N4   C7   C8    180.00   0.0  0
 85S  CONST_27  C15  C16  C11  C9    180.00   0.0  0
 85S  CONST_28  N14  N13  C11  C9    180.00   0.0  0
 85S  CONST_29  C12  C7   C8   C9    180.00   0.0  0
 85S  CONST_30  N4   C7   C8   C9      0.00   0.0  0
 85S  CONST_31  N3   N4   C5   C9    180.00   0.0  0
 85S  CONST_32  N14  C15  C16  C11     0.00   0.0  0
 85S  CONST_33  C15  N14  N13  C11     0.00   0.0  0
 85S  CONST_34  N4   C5   C9   C11   180.00   0.0  0
 85S  CONST_35  C25  C24  C23  C12     0.00   0.0  0
 85S  CONST_36  N3   N4   C7   C12     0.00   0.0  0
 85S  CONST_37  C25  C26  C27  C12     0.00   0.0  0
 85S  CONST_38  N13  C11  C16  C15     0.00   0.0  0
 85S  CONST_41  C16  C15  N14  N13     0.00   0.0  0
 85S  CONST_42  C16  C11  N13  N14     0.00   0.0  0
 85S  CONST_43  C26  C25  C24  C23     0.00   0.0  0
 85S  CONST_44  C26  C27  C12  C23     0.00   0.0  0
 85S  CONST_45  C27  C12  C23  C24     0.00   0.0  0
 85S  CONST_46  C27  C26  C25  C24     0.00   0.0  0
 85S  CONST_47  C17  N13  C11  C9      0.00   0.0  0
 85S  CONST_48  N28  C26  C27  C12   180.00   0.0  0
 85S  CONST_49  C17  N13  N14  C15   180.00   0.0  0
 85S  CONST_50  C17  N13  C11  C16   180.00   0.0  0
 85S  CONST_51  N28  C26  C25  C24   180.00   0.0  0
 85S  CONST_52  N10  C6   C5   C9      0.00   0.0  0
 85S  CONST_53  N10  C6   C5   N4    180.00   0.0  0
 85S  CONST_54  N10  C6   N1   C2    180.00   0.0  0
 85S  CONST_55  H1   C8   C9   C5    180.00   0.0  0
 85S  CONST_56  H3   C2   N1   C6    180.00   0.0  0
 85S  CONST_57  H16  C23  C12  C7      0.00   0.0  0
 85S  CONST_58  H19  C27  C12  C7      0.00   0.0  0
 85S  CONST_59  H6   C16  C11  C9      0.00   0.0  0
 85S  CONST_60  H2   C15  C16  C11   180.00   0.0  0
 85S  CONST_61  H17  C24  C23  C12   180.00   0.0  0
 85S  CONST_62  H18  C25  C24  C23   180.00   0.0  0
 85S  CONST_63  O36  C34  N31  C30     0.00   0.0  0
 85S  CONST_64  C35  C34  N31  C30   180.00   0.0  0
 85S  CONST_65  O36  C34  N31  C32   180.00   0.0  0
 85S  CONST_66  C35  C34  N31  C32     0.00   0.0  0
 85S  CONST_67  H4   N10  C6   C5      0.00   0.0  0
 85S  CONST_68  H5   N10  C6   C5    180.00   0.0  0
 85S  Var_01    O20  C21  C22  C17   -56.90  30.0  1
 85S  Var_02    O20  C19  C18  C17    56.06  30.0  1
 85S  Var_03    C22  C21  O20  C19    60.14  30.0  1
 85S  Var_04    C29  N28  C26  C25     2.51  30.0  2
 85S  Var_05    C30  C29  N28  C26   164.38  30.0  1
 85S  Var_06    C32  C33  N28  C26  -163.24  30.0  1
 85S  Var_07    N31  C30  C29  N28    53.90  30.0  1
 85S  Var_08    N31  C32  C33  N28   -55.52  30.0  1
 85S  Var_09    C32  N31  C30  C29   -55.64  30.0  1
 85S  Var_10    C33  C32  N31  C30    56.31  30.0  1
 85S  Var_11    H28  C35  C34  N31    62.54  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
 85S  chir_01  C17  C22  N13  C18  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
 85S  plan-1  C9   0.020
 85S  plan-1  C11  0.020
 85S  plan-1  C15  0.020
 85S  plan-1  N13  0.020
 85S  plan-1  N14  0.020
 85S  plan-1  C16  0.020
 85S  plan-1  C17  0.020
 85S  plan-1  H2   0.020
 85S  plan-1  H6   0.020
 85S  plan-2  C6   0.020
 85S  plan-2  N10  0.020
 85S  plan-2  H4   0.020
 85S  plan-2  H5   0.020
 85S  plan-3  C7   0.020
 85S  plan-3  C12  0.020
 85S  plan-3  C23  0.020
 85S  plan-3  C24  0.020
 85S  plan-3  C25  0.020
 85S  plan-3  C26  0.020
 85S  plan-3  C27  0.020
 85S  plan-3  N28  0.020
 85S  plan-3  H16  0.020
 85S  plan-3  H17  0.020
 85S  plan-3  H18  0.020
 85S  plan-3  H19  0.020
 85S  plan-4  C30  0.020
 85S  plan-4  N31  0.020
 85S  plan-4  C32  0.020
 85S  plan-4  C34  0.020
 85S  plan-4  C35  0.020
 85S  plan-4  O36  0.020
 85S  plan-5  C5   0.020
 85S  plan-5  C6   0.020
 85S  plan-5  N1   0.020
 85S  plan-5  C7   0.020
 85S  plan-5  C8   0.020
 85S  plan-5  C9   0.020
 85S  plan-5  C11  0.020
 85S  plan-5  C12  0.020
 85S  plan-5  N3   0.020
 85S  plan-5  N4   0.020
 85S  plan-5  C2   0.020
 85S  plan-5  N10  0.020
 85S  plan-5  H1   0.020
 85S  plan-5  H3   0.020

