# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 22:49:15 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-({[(3R,4R)-3-fluoropiperidin-4-yl]methyl}amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: F[C@H]1CNCC[C@@H]1CNc2ccn3ncc(C(=O)Nc4c[nH]c5ncc(cc45)c6ccccc6F)c3n2
#
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
 1OC  1OC  N-[5-(2-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-5-({[(3R,4R)-3-fluoropiperidin-4-yl]methyl}amino)pyrazolo[1,5-a]pyrimidine-3-carboxamide  ligand  61  37  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1OC
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
 1OC  C1   C  CR16  0  -0.255  -7.9987   2.0825   1.3202
 1OC  C2   C  CR16  0  -0.248  -9.0900   1.9750   0.4687
 1OC  C3   C  CR16  0  -0.402  -9.1272   0.9696  -0.4870
 1OC  C4   C  CR6   0   0.514  -8.0681   0.0872  -0.5669
 1OC  C5   C  CR6   0  -0.149  -6.9630   0.1523   0.2734
 1OC  C6   C  CR16  0  -0.281  -6.9520   1.1785   1.2198
 1OC  C7   C  CR6   0  -0.012  -5.8354  -0.7937   0.1654
 1OC  C8   C  CR16  0  -0.260  -4.5300  -0.3257   0.0971
 1OC  C9   C  CR56  0  -0.062  -3.5017  -1.2585   0.0338
 1OC  C10  C  CR5   0   0.183  -2.0741  -1.2122  -0.0482
 1OC  C11  C  CR15  0  -0.049  -1.6402  -2.5117  -0.0821
 1OC  N12  N  NR15  0  -0.671  -2.7276  -3.3528  -0.0276
 1OC  C14  C  CR56  0   0.492  -3.8640  -2.6241   0.0427
 1OC  N15  N  N     0  -0.421  -5.0998  -3.0946   0.1132
 1OC  C16  C  CR16  0  -0.105  -6.0553  -2.1848   0.1720
 1OC  N17  N  NH1   0  -0.764  -1.3575  -0.0217  -0.0842
 1OC  C18  C  C     0   0.511  -0.0013   0.0854  -0.0896
 1OC  O19  O  O     0  -0.473   0.7199  -0.9023  -0.0591
 1OC  C20  C  CR5   0  -0.412   0.5219   1.4451  -0.1387
 1OC  C21  C  CR15  0  -0.046  -0.1562   2.6824  -0.1837
 1OC  N22  N  N     0  -0.297   0.6500   3.7154  -0.2362
 1OC  N23  N  N     0  -0.396   1.8827   3.1719  -0.2259
 1OC  C24  C  CR56  0   0.647   1.8771   1.7997  -0.1665
 1OC  N25  N  N     0  -0.496   3.0033   1.0897  -0.1503
 1OC  C26  C  CR6   0   0.542   4.1480   1.7486  -0.1898
 1OC  C27  C  CR16  0  -0.446   4.2040   3.1830  -0.2664
 1OC  C28  C  CR16  0   0.080   3.0438   3.8689  -0.2804
 1OC  N29  N  NH1   0  -0.680   5.2914   1.0578  -0.1473
 1OC  C30  C  CH2   0  -0.237   5.3438  -0.3860  -0.0764
 1OC  C31  C  CH1   0  -0.363   6.7044  -0.9003   0.3845
 1OC  C32  C  CH2   0  -0.447   6.5946  -2.3846   0.7511
 1OC  C33  C  CH2   0  -0.318   7.9457  -2.9526   1.1744
 1OC  N34  N  NH1   0  -0.580   8.9968  -2.7548   0.1898
 1OC  C35  C  CH2   0  -0.372   9.1168  -1.3620  -0.1909
 1OC  C36  C  CH1   0   0.230   7.7986  -0.7588  -0.6602
 1OC  F37  F  F     0  -0.383   8.0216   0.5993  -0.9497
 1OC  F38  F  F     0  -0.307  -8.1043  -0.8638  -1.5158
 1OC  H1   H  HCR6  0   0.263  -7.9648   2.8635   2.0674
 1OC  H2   H  HCR6  0   0.269  -9.9147   2.6710   0.5441
 1OC  H3   H  HCR6  0   0.280  -9.9625   0.8740  -1.1684
 1OC  H4   H  HCR6  0   0.266  -6.1100   1.2552   1.8964
 1OC  H5   H  HCR6  0   0.261  -4.3371   0.7410   0.0828
 1OC  H6   H  HCR5  0   0.297  -0.6467  -2.9153  -0.1410
 1OC  H7   H  HNR5  0   0.413  -2.6757  -4.3581  -0.0330
 1OC  H8   H  HCR6  0   0.256  -7.0672  -2.5656   0.2525
 1OC  H9   H  HNH1  0   0.412  -1.9102   0.8188  -0.1149
 1OC  H10  H  HCR5  0   0.269  -1.2227   2.8582  -0.1790
 1OC  H11  H  HCR6  0   0.298   5.1471   3.7080  -0.3059
 1OC  H12  H  HCR6  0   0.325   2.9691   4.9450  -0.3310
 1OC  H13  H  HNH1  0   0.406   6.1526   1.5623  -0.2744
 1OC  H14  H  HCH2  0   0.254   4.5817  -0.7211   0.6292
 1OC  H15  H  HCH2  0   0.234   5.0874  -0.8347  -1.0439
 1OC  H16  H  HCH1  0   0.250   7.0059  -0.3485   1.2847
 1OC  H17  H  HCH2  0   0.246   5.8689  -2.5062   1.5588
 1OC  H18  H  HCH2  0   0.228   6.2097  -2.9506  -0.1048
 1OC  H19  H  HCH2  0   0.223   8.2590  -2.4730   2.1074
 1OC  H20  H  HCH2  0   0.245   7.8566  -4.0198   1.3831
 1OC  H21  H  HNH1  0   0.347   8.8008  -3.3155  -0.6309
 1OC  H23  H  HCH2  0   0.231   9.4766  -0.7908   0.6718
 1OC  H24  H  HCH2  0   0.253   9.8674  -1.2665  -0.9779
 1OC  H25  H  HCH1  0   0.207   7.4784  -1.2330  -1.5949

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
 1OC  O19  C18  double    1.223  0.020  1.223
 1OC  C11  N12  aromatic  1.376  0.020  1.376
 1OC  C11  C10  aromatic  1.370  0.020  1.370
 1OC  N12  C14  aromatic  1.352  0.020  1.352
 1OC  C21  N22  aromatic  1.311  0.020  1.311
 1OC  C21  C20  aromatic  1.412  0.020  1.412
 1OC  C18  C20  single    1.458  0.020  1.458
 1OC  C18  N17  single    1.360  0.020  1.360
 1OC  N22  N23  aromatic  1.347  0.020  1.347
 1OC  C20  C24  aromatic  1.401  0.020  1.401
 1OC  C10  N17  single    1.390  0.020  1.390
 1OC  C10  C9   aromatic  1.431  0.020  1.431
 1OC  C14  N15  aromatic  1.324  0.020  1.324
 1OC  C14  C9   aromatic  1.413  0.020  1.413
 1OC  N15  C16  aromatic  1.321  0.020  1.321
 1OC  C9   C8   aromatic  1.390  0.020  1.390
 1OC  N23  C24  aromatic  1.373  0.020  1.373
 1OC  N23  C28  aromatic  1.355  0.020  1.355
 1OC  C24  N25  aromatic  1.331  0.020  1.331
 1OC  C16  C7   aromatic  1.408  0.020  1.408
 1OC  C8   C7   aromatic  1.388  0.020  1.388
 1OC  C28  C27  aromatic  1.348  0.020  1.348
 1OC  N25  C26  aromatic  1.321  0.020  1.321
 1OC  C7   C5   single    1.476  0.020  1.476
 1OC  C26  C27  aromatic  1.438  0.020  1.438
 1OC  C26  N29  single    1.337  0.020  1.337
 1OC  F38  C4   single    1.344  0.020  1.344
 1OC  C5   C4   aromatic  1.390  0.020  1.390
 1OC  C5   C6   aromatic  1.396  0.020  1.396
 1OC  N29  C30  single    1.447  0.020  1.447
 1OC  F37  C36  single    1.406  0.020  1.406
 1OC  C4   C3   aromatic  1.381  0.020  1.381
 1OC  C30  C31  single    1.526  0.020  1.526
 1OC  C6   C1   aromatic  1.387  0.020  1.387
 1OC  C36  C31  single    1.519  0.020  1.519
 1OC  C36  C35  single    1.524  0.020  1.524
 1OC  C31  C32  single    1.533  0.020  1.533
 1OC  C3   C2   aromatic  1.388  0.020  1.388
 1OC  C1   C2   aromatic  1.388  0.020  1.388
 1OC  C35  N34  single    1.449  0.020  1.449
 1OC  C32  C33  single    1.525  0.020  1.525
 1OC  N34  C33  single    1.454  0.020  1.454
 1OC  C1   H1   single    0.930  0.020  1.080
 1OC  C2   H2   single    0.930  0.020  1.080
 1OC  C3   H3   single    0.930  0.020  1.080
 1OC  C6   H4   single    0.930  0.020  1.080
 1OC  C8   H5   single    0.930  0.020  1.080
 1OC  C11  H6   single    0.930  0.020  1.080
 1OC  N12  H7   single    0.860  0.020  1.020
 1OC  C16  H8   single    0.930  0.020  1.080
 1OC  N17  H9   single    0.860  0.020  1.020
 1OC  C21  H10  single    0.930  0.020  1.080
 1OC  C27  H11  single    0.930  0.020  1.080
 1OC  C28  H12  single    0.930  0.020  1.080
 1OC  N29  H13  single    0.860  0.020  1.020
 1OC  C30  H14  single    0.970  0.020  1.090
 1OC  C30  H15  single    0.970  0.020  1.090
 1OC  C31  H16  single    0.970  0.020  1.090
 1OC  C32  H17  single    0.970  0.020  1.090
 1OC  C32  H18  single    0.970  0.020  1.090
 1OC  C33  H19  single    0.970  0.020  1.090
 1OC  C33  H20  single    0.970  0.020  1.090
 1OC  N34  H21  single    0.890  0.020  1.040
 1OC  C35  H23  single    0.970  0.020  1.090
 1OC  C35  H24  single    0.970  0.020  1.090
 1OC  C36  H25  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
 1OC  H1   C1   C6   119.82  3.000
 1OC  H1   C1   C2   120.28  3.000
 1OC  C6   C1   C2   119.90  3.000
 1OC  H2   C2   C3   119.59  3.000
 1OC  H2   C2   C1   120.44  3.000
 1OC  C3   C2   C1   119.97  3.000
 1OC  H3   C3   C4   119.94  3.000
 1OC  H3   C3   C2   121.22  3.000
 1OC  C4   C3   C2   118.84  3.000
 1OC  F38  C4   C5   118.78  3.000
 1OC  C5   C4   C3   123.02  3.000
 1OC  F38  C4   C3   118.19  3.000
 1OC  C7   C5   C6   120.98  3.000
 1OC  C6   C5   C4   116.78  3.000
 1OC  C7   C5   C4   122.23  3.000
 1OC  H4   C6   C5   118.80  3.000
 1OC  H4   C6   C1   119.70  3.000
 1OC  C5   C6   C1   121.49  3.000
 1OC  C16  C7   C8   118.68  3.000
 1OC  C8   C7   C5   120.39  3.000
 1OC  C16  C7   C5   120.90  3.000
 1OC  H5   C8   C9   121.88  3.000
 1OC  H5   C8   C7   119.97  3.000
 1OC  C9   C8   C7   118.14  3.000
 1OC  C14  C9   C10  106.71  3.000
 1OC  C14  C9   C8   117.31  3.000
 1OC  C10  C9   C8   135.99  3.000
 1OC  N17  C10  C11  130.41  3.000
 1OC  N17  C10  C9   122.93  3.000
 1OC  C11  C10  C9   106.66  3.000
 1OC  H6   C11  N12  120.24  3.000
 1OC  H6   C11  C10  130.59  3.000
 1OC  N12  C11  C10  109.18  3.000
 1OC  H7   N12  C14  125.59  3.000
 1OC  H7   N12  C11  124.72  3.000
 1OC  C14  N12  C11  109.69  3.000
 1OC  N15  C14  N12  126.57  3.000
 1OC  N15  C14  C9   125.66  3.000
 1OC  N12  C14  C9   107.77  3.000
 1OC  C16  N15  C14  115.64  3.000
 1OC  H8   C16  N15  115.88  3.000
 1OC  H8   C16  C7   119.54  3.000
 1OC  N15  C16  C7   124.56  3.000
 1OC  H9   N17  C18  118.79  3.000
 1OC  H9   N17  C10  115.65  3.000
 1OC  C18  N17  C10  125.55  3.000
 1OC  C20  C18  O19  122.84  3.000
 1OC  C20  C18  N17  115.56  3.000
 1OC  O19  C18  N17  121.60  3.000
 1OC  C24  C20  C21  104.01  3.000
 1OC  C24  C20  C18  125.73  3.000
 1OC  C21  C20  C18  130.26  3.000
 1OC  H10  C21  N22  118.59  3.000
 1OC  H10  C21  C20  128.06  3.000
 1OC  N22  C21  C20  113.35  3.000
 1OC  N23  N22  C21  104.15  3.000
 1OC  C28  N23  C24  121.27  3.000
 1OC  C28  N23  N22  125.18  3.000
 1OC  C24  N23  N22  113.55  3.000
 1OC  N25  C24  N23  122.00  3.000
 1OC  N25  C24  C20  133.07  3.000
 1OC  N23  C24  C20  104.94  3.000
 1OC  C26  N25  C24  117.81  3.000
 1OC  N29  C26  C27  118.95  3.000
 1OC  N29  C26  N25  118.85  3.000
 1OC  C27  C26  N25  122.20  3.000
 1OC  H11  C27  C28  120.26  3.000
 1OC  H11  C27  C26  121.39  3.000
 1OC  C28  C27  C26  118.35  3.000
 1OC  H12  C28  C27  124.55  3.000
 1OC  H12  C28  N23  117.07  3.000
 1OC  C27  C28  N23  118.38  3.000
 1OC  H13  N29  C30  118.40  3.000
 1OC  H13  N29  C26  117.98  3.000
 1OC  C30  N29  C26  123.26  3.000
 1OC  H15  C30  H14  106.35  3.000
 1OC  H15  C30  C31  109.70  3.000
 1OC  H14  C30  C31  108.90  3.000
 1OC  H15  C30  N29  110.89  3.000
 1OC  H14  C30  N29  108.23  3.000
 1OC  C31  C30  N29  112.55  3.000
 1OC  H16  C31  C36  108.61  3.000
 1OC  H16  C31  C32  108.07  3.000
 1OC  C36  C31  C32  107.83  3.000
 1OC  H16  C31  C30  108.85  3.000
 1OC  C32  C31  C30  109.56  3.000
 1OC  C36  C31  C30  113.77  3.000
 1OC  H18  C32  H17  106.66  3.000
 1OC  H18  C32  C33  109.60  3.000
 1OC  H17  C32  C33  109.98  3.000
 1OC  H18  C32  C31  109.78  3.000
 1OC  H17  C32  C31  109.40  3.000
 1OC  C33  C32  C31  111.31  3.000
 1OC  H20  C33  H19  106.78  3.000
 1OC  H20  C33  N34  108.76  3.000
 1OC  H19  C33  N34  108.10  3.000
 1OC  H20  C33  C32  110.18  3.000
 1OC  H19  C33  C32  109.08  3.000
 1OC  N34  C33  C32  113.69  3.000
 1OC  H21  N34  C35  109.58  3.000
 1OC  H21  N34  C33  109.48  3.000
 1OC  C35  N34  C33  111.63  3.000
 1OC  H24  C35  H23  107.24  3.000
 1OC  H24  C35  C36  109.77  3.000
 1OC  H23  C35  C36  108.68  3.000
 1OC  H24  C35  N34  109.29  3.000
 1OC  H23  C35  N34  108.75  3.000
 1OC  C36  C35  N34  112.94  3.000
 1OC  H25  C36  F37  106.77  3.000
 1OC  H25  C36  C35  110.13  3.000
 1OC  F37  C36  C35  107.97  3.000
 1OC  H25  C36  C31  109.61  3.000
 1OC  C35  C36  C31  111.99  3.000
 1OC  F37  C36  C31  110.22  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
 1OC  CONST_01  C7   C5   C6   C1    180.00   0.0  0
 1OC  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 1OC  CONST_03  C4   C3   C2   C1      0.00   0.0  0
 1OC  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 1OC  CONST_05  C5   C6   C1   C2      0.00   0.0  0
 1OC  CONST_06  C7   C5   C4   C3    180.00   0.0  0
 1OC  CONST_07  C6   C5   C4   C3      0.00   0.0  0
 1OC  CONST_08  C6   C1   C2   C3      0.00   0.0  0
 1OC  CONST_11  N15  C16  C7   C5    180.00   0.0  0
 1OC  CONST_12  C9   C8   C7   C5    180.00   0.0  0
 1OC  CONST_15  C14  N15  C16  C7      0.00   0.0  0
 1OC  CONST_16  C10  C9   C8   C7    180.00   0.0  0
 1OC  CONST_17  C14  C9   C8   C7      0.00   0.0  0
 1OC  CONST_18  C11  C10  C9   C8    180.00   0.0  0
 1OC  CONST_19  N12  C14  C9   C8    180.00   0.0  0
 1OC  CONST_20  N15  C14  C9   C8      0.00   0.0  0
 1OC  CONST_21  N15  C16  C7   C8      0.00   0.0  0
 1OC  CONST_22  N12  C11  C10  C9      0.00   0.0  0
 1OC  CONST_23  C11  N12  C14  C9      0.00   0.0  0
 1OC  CONST_24  C16  N15  C14  C9      0.00   0.0  0
 1OC  CONST_25  C16  C7   C8   C9      0.00   0.0  0
 1OC  CONST_26  C14  N12  C11  C10     0.00   0.0  0
 1OC  CONST_27  N12  C14  C9   C10     0.00   0.0  0
 1OC  CONST_28  N15  C14  C9   C10   180.00   0.0  0
 1OC  CONST_29  N15  C14  N12  C11   180.00   0.0  0
 1OC  CONST_30  C14  C9   C10  C11     0.00   0.0  0
 1OC  CONST_31  C16  N15  C14  N12   180.00   0.0  0
 1OC  CONST_32  N23  N22  C21  C20     0.00   0.0  0
 1OC  CONST_33  N22  N23  C24  C20     0.00   0.0  0
 1OC  CONST_34  C28  N23  C24  C20   180.00   0.0  0
 1OC  CONST_35  C26  N25  C24  C20   180.00   0.0  0
 1OC  CONST_36  C24  N23  N22  C21     0.00   0.0  0
 1OC  CONST_37  C28  N23  N22  C21   180.00   0.0  0
 1OC  CONST_38  N23  C24  C20  C21     0.00   0.0  0
 1OC  CONST_39  N25  C24  C20  C21   180.00   0.0  0
 1OC  CONST_40  C24  C20  C21  N22     0.00   0.0  0
 1OC  CONST_41  N25  C24  N23  N22   180.00   0.0  0
 1OC  CONST_42  C27  C28  N23  N22   180.00   0.0  0
 1OC  CONST_43  C26  N25  C24  N23     0.00   0.0  0
 1OC  CONST_44  C26  C27  C28  N23     0.00   0.0  0
 1OC  CONST_45  C27  C28  N23  C24     0.00   0.0  0
 1OC  CONST_46  C27  C26  N25  C24     0.00   0.0  0
 1OC  CONST_47  C28  N23  C24  N25     0.00   0.0  0
 1OC  CONST_48  C28  C27  C26  N25     0.00   0.0  0
 1OC  CONST_49  F38  C4   C3   C2    180.00   0.0  0
 1OC  CONST_50  F38  C4   C5   C6    180.00   0.0  0
 1OC  CONST_51  F38  C4   C5   C7      0.00   0.0  0
 1OC  CONST_52  N17  C10  C9   C8      0.00   0.0  0
 1OC  CONST_53  N17  C10  C11  N12   180.00   0.0  0
 1OC  CONST_54  N17  C10  C9   C14   180.00   0.0  0
 1OC  CONST_55  N22  C21  C20  C18   180.00   0.0  0
 1OC  CONST_56  N23  C24  C20  C18   180.00   0.0  0
 1OC  CONST_57  N25  C24  C20  C18     0.00   0.0  0
 1OC  CONST_58  N29  C26  N25  C24   180.00   0.0  0
 1OC  CONST_59  N29  C26  C27  C28   180.00   0.0  0
 1OC  CONST_60  H3   C3   C2   C1    180.00   0.0  0
 1OC  CONST_61  H4   C6   C1   C2    180.00   0.0  0
 1OC  CONST_62  H1   C1   C2   C3    180.00   0.0  0
 1OC  CONST_63  H2   C2   C3   C4    180.00   0.0  0
 1OC  CONST_64  H8   C16  C7   C5      0.00   0.0  0
 1OC  CONST_65  H5   C8   C7   C5      0.00   0.0  0
 1OC  CONST_66  H6   C11  C10  C9    180.00   0.0  0
 1OC  CONST_67  H7   N12  C14  C9    180.00   0.0  0
 1OC  CONST_68  H12  C28  N23  N22     0.00   0.0  0
 1OC  CONST_69  H10  C21  N22  N23   180.00   0.0  0
 1OC  CONST_70  H11  C27  C28  N23   180.00   0.0  0
 1OC  CONST_71  C20  C18  N17  C10   180.00   0.0  0
 1OC  CONST_72  C18  N17  C10  C9    180.00   0.0  0
 1OC  CONST_73  C18  N17  C10  C11     0.00   0.0  0
 1OC  CONST_74  C30  N29  C26  N25     0.00   0.0  0
 1OC  CONST_75  C30  N29  C26  C27   180.00   0.0  0
 1OC  CONST_76  H9   N17  C10  C9      0.00   0.0  0
 1OC  CONST_77  H13  N29  C26  N25   180.00   0.0  0
 1OC  CONST_78  O19  C18  N17  C10     0.00   0.0  0
 1OC  Var_01    N34  C33  C32  C31   -54.82  30.0  1
 1OC  Var_02    C35  N34  C33  C32    53.56  30.0  1
 1OC  Var_03    C36  C35  N34  C33   -53.70  30.0  1
 1OC  Var_04    C21  C20  C18  N17    -0.09  30.0  2
 1OC  Var_05    C31  C30  N29  C26  -162.46  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
 1OC  chir_01  C31  C30  C36  C32  positiv
 1OC  chir_02  C36  F37  C31  C35  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
 1OC  plan-1  C1   0.020
 1OC  plan-1  C2   0.020
 1OC  plan-1  C3   0.020
 1OC  plan-1  C4   0.020
 1OC  plan-1  C5   0.020
 1OC  plan-1  C6   0.020
 1OC  plan-1  C7   0.020
 1OC  plan-1  F38  0.020
 1OC  plan-1  H1   0.020
 1OC  plan-1  H2   0.020
 1OC  plan-1  H3   0.020
 1OC  plan-1  H4   0.020
 1OC  plan-2  C5   0.020
 1OC  plan-2  C7   0.020
 1OC  plan-2  C8   0.020
 1OC  plan-2  C9   0.020
 1OC  plan-2  C10  0.020
 1OC  plan-2  C11  0.020
 1OC  plan-2  N12  0.020
 1OC  plan-2  C14  0.020
 1OC  plan-2  N15  0.020
 1OC  plan-2  C16  0.020
 1OC  plan-2  N17  0.020
 1OC  plan-2  H5   0.020
 1OC  plan-2  H6   0.020
 1OC  plan-2  H7   0.020
 1OC  plan-2  H8   0.020
 1OC  plan-3  C18  0.020
 1OC  plan-3  C20  0.020
 1OC  plan-3  C21  0.020
 1OC  plan-3  N22  0.020
 1OC  plan-3  N23  0.020
 1OC  plan-3  C24  0.020
 1OC  plan-3  N25  0.020
 1OC  plan-3  C26  0.020
 1OC  plan-3  C27  0.020
 1OC  plan-3  C28  0.020
 1OC  plan-3  N29  0.020
 1OC  plan-3  H10  0.020
 1OC  plan-3  H11  0.020
 1OC  plan-3  H12  0.020
 1OC  plan-4  C26  0.020
 1OC  plan-4  N29  0.020
 1OC  plan-4  C30  0.020
 1OC  plan-4  H13  0.020
 1OC  plan-5  C10  0.020
 1OC  plan-5  N17  0.020
 1OC  plan-5  C18  0.020
 1OC  plan-5  O19  0.020
 1OC  plan-5  C20  0.020
 1OC  plan-5  H9   0.020

