# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 14:47:00 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: 3-[[4-imidazol-1-yl-6-[(3~{S})-3-oxidanylpiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1Nc2nc(nc(n2)n3ccnc3)N4CCC[C@H](O)C4)C(=O)Nc5cccc(c5)C(F)(F)F
#
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
 HOK  HOK  3-[[4-imidazol-1-yl-6-[(3~{S})-3-oxidanylpiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide  ligand  64  39  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HOK
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
 HOK  CAA  C  CR16  0  -0.290   0.5786   3.9399   0.4468
 HOK  CAB  C  CR6   0   0.060  -0.7452   3.5497   0.2864
 HOK  CAC  C  CR6   0   0.329  -1.0015   2.2968  -0.2932
 HOK  CAD  C  CR16  0  -0.291   0.0514   1.4877  -0.7019
 HOK  CAE  C  CR6   0  -0.056   1.3695   1.8789  -0.4930
 HOK  CAF  C  CR16  0  -0.300   1.6322   3.1198   0.0782
 HOK  CAG  C  C     0   0.541   2.4376   0.9426  -0.9547
 HOK  CAJ  C  CR6   0   0.421   4.8261   0.3872  -0.5426
 HOK  CAK  C  CR16  0  -0.409   5.9102   0.7618   0.2564
 HOK  CAL  C  CR6   0  -0.175   7.1385   0.1441   0.1076
 HOK  CAM  C  CR16  0  -0.288   7.3153  -0.8636  -0.8355
 HOK  CAN  C  CR16  0  -0.232   6.2400  -1.2291  -1.6246
 HOK  CAO  C  CR16  0  -0.307   5.0001  -0.6183  -1.4930
 HOK  CAP  C  CH3   0  -0.754  -1.8639   4.4500   0.7150
 HOK  CAR  C  CR6   0   0.624  -2.8980   0.6992  -0.4200
 HOK  CAT  C  CR6   0   0.673  -2.7856  -1.4897  -0.1074
 HOK  CAV  C  CR6   0   0.680  -4.7543  -0.5641  -0.6043
 HOK  CAY  C  CR15  0   0.117  -2.4881  -3.9046   0.2778
 HOK  CBA  C  CR15  0  -0.209  -0.3942  -3.9688   0.6773
 HOK  CBB  C  CR15  0  -0.089  -0.6750  -2.6611   0.4485
 HOK  CBD  C  CH2   0  -0.320  -6.7738  -1.9503  -0.7505
 HOK  CBE  C  CH2   0  -0.448  -7.7236  -1.9318   0.4393
 HOK  CBF  C  CH2   0  -0.473  -8.6643  -0.7329   0.3734
 HOK  CBG  C  CH1   0   0.070  -7.8789   0.5591   0.2180
 HOK  CBH  C  CH2   0  -0.355  -6.9392   0.4649  -0.9891
 HOK  CBJ  C  CT    0   1.055   8.2950   0.5277   0.9774
 HOK  FBK  F  F     0  -0.312   9.4089   0.7264   0.2601
 HOK  FBL  F  F     0  -0.302   8.0731   1.6458   1.6739
 HOK  FBM  F  F     0  -0.314   8.5818  -0.4351   1.8666
 HOK  NAH  N  NH1   0  -0.770   3.6305   1.0710  -0.3168
 HOK  NAQ  N  NH1   0  -0.764  -2.3384   1.9277  -0.4852
 HOK  NAS  N  N     0  -0.515  -2.1283  -0.3488  -0.1202
 HOK  NAU  N  N     0  -0.523  -4.0589  -1.6864  -0.3387
 HOK  NAW  N  N     0  -0.532  -4.2019   0.6500  -0.6556
 HOK  NAX  N  NR5   0  -0.533  -2.0278  -2.6218   0.1904
 HOK  NAZ  N  N     0  -0.442  -1.5322  -4.7334   0.5680
 HOK  NBC  N  NT    0  -0.489  -6.0652  -0.6835  -0.8464
 HOK  OAI  O  O     0  -0.455   2.2238   0.1222  -1.8295
 HOK  H1   H  HCR6  0   0.262   0.7918   4.9092   0.8790
 HOK  H2   H  HCR6  0   0.273  -0.1509   0.5431  -1.1817
 HOK  H3   H  HCR6  0   0.260   2.6426   3.4825   0.2171
 HOK  H4   H  HCR6  0   0.287   5.7749   1.5465   0.9903
 HOK  H5   H  HCR6  0   0.275   8.2695  -1.3582  -0.9594
 HOK  H6   H  HCR6  0   0.272   6.3600  -2.0093  -2.3640
 HOK  H7   H  HCR6  0   0.292   4.1878  -0.9315  -2.1266
 HOK  H8   H  HCH3  0   0.256  -2.4565   4.7947  -0.1367
 HOK  H9   H  HCH3  0   0.258  -2.5476   3.9468   1.4012
 HOK  H10  H  HCH3  0   0.266  -1.4793   5.3353   1.2174
 HOK  H11  H  HCR5  0   0.297  -3.5248  -4.1520   0.1174
 HOK  H12  H  HCR5  0   0.263   0.5630  -4.4051   0.9154
 HOK  H13  H  HCR5  0   0.298  -0.0625  -1.7772   0.4465
 HOK  H14  H  HCH2  0   0.281  -6.0601  -2.7639  -0.6732
 HOK  H15  H  HCH2  0   0.244  -7.3385  -2.0886  -1.6779
 HOK  H16  H  HCH2  0   0.248  -8.2959  -2.8610   0.4552
 HOK  H17  H  HCH2  0   0.231  -7.1391  -1.9019   1.3634
 HOK  H18  H  HCH2  0   0.224  -9.3387  -0.8447  -0.4829
 HOK  H19  H  HCH2  0   0.248  -9.2872  -0.6884   1.2698
 HOK  H20  H  HCH1  0   0.203  -7.2570   0.7008   1.1150
 HOK  H21  H  HCH2  0   0.245  -7.5323   0.3458  -1.9021
 HOK  H22  H  HCH2  0   0.276  -6.3442   1.3698  -1.0891
 HOK  H23  H  HNH1  0   0.426   3.6625   1.7180   0.4557
 HOK  H24  H  HNH1  0   0.413  -3.0034   2.6699  -0.6446
 HOK  OBI  O  OH1   0  -0.668  -8.7910   1.6207   0.0610
 HOK  H25  H  HOH1  0   0.452  -8.3016   2.4493   0.0759

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
 HOK  NAZ  CBA  aromatic  1.375  0.020  1.375
 HOK  NAZ  CAY  aromatic  1.298  0.020  1.298
 HOK  CBA  CBB  aromatic  1.357  0.020  1.357
 HOK  CAY  NAX  aromatic  1.366  0.020  1.366
 HOK  CBB  NAX  aromatic  1.378  0.020  1.378
 HOK  NAX  CAT  single    1.394  0.020  1.394
 HOK  CAT  NAS  aromatic  1.317  0.020  1.317
 HOK  CAT  NAU  aromatic  1.309  0.020  1.309
 HOK  NAS  CAR  aromatic  1.334  0.020  1.334
 HOK  NAQ  CAR  single    1.351  0.020  1.351
 HOK  NAQ  CAC  single    1.400  0.020  1.400
 HOK  NAU  CAV  aromatic  1.347  0.020  1.347
 HOK  CAR  NAW  aromatic  1.326  0.020  1.326
 HOK  CAP  CAB  single    1.499  0.020  1.499
 HOK  CAC  CAB  aromatic  1.404  0.020  1.404
 HOK  CAC  CAD  aromatic  1.389  0.020  1.389
 HOK  CAV  NAW  aromatic  1.335  0.020  1.335
 HOK  CAV  NBC  single    1.338  0.020  1.338
 HOK  CAB  CAA  aromatic  1.389  0.020  1.389
 HOK  CAD  CAE  aromatic  1.391  0.020  1.391
 HOK  NBC  CBH  single    1.450  0.020  1.450
 HOK  NBC  CBD  single    1.455  0.020  1.455
 HOK  CBH  CBG  single    1.533  0.020  1.533
 HOK  CAA  CAF  aromatic  1.385  0.020  1.385
 HOK  CAE  CAF  aromatic  1.391  0.020  1.391
 HOK  CAE  CAG  single    1.494  0.020  1.494
 HOK  OAI  CAG  double    1.218  0.020  1.218
 HOK  FBK  CBJ  single    1.340  0.020  1.340
 HOK  CBG  OBI  single    1.408  0.020  1.408
 HOK  CBG  CBF  single    1.520  0.020  1.520
 HOK  CBD  CBE  single    1.522  0.020  1.522
 HOK  CAG  NAH  single    1.359  0.020  1.359
 HOK  CBE  CBF  single    1.525  0.020  1.525
 HOK  CBJ  FBM  single    1.342  0.020  1.342
 HOK  CBJ  FBL  single    1.336  0.020  1.336
 HOK  CBJ  CAL  single    1.497  0.020  1.497
 HOK  CAK  CAL  aromatic  1.383  0.020  1.383
 HOK  CAK  CAJ  aromatic  1.398  0.020  1.398
 HOK  NAH  CAJ  single    1.396  0.020  1.396
 HOK  CAL  CAM  aromatic  1.391  0.020  1.391
 HOK  CAJ  CAO  aromatic  1.395  0.020  1.395
 HOK  CAO  CAN  aromatic  1.388  0.020  1.388
 HOK  CAM  CAN  aromatic  1.383  0.020  1.383
 HOK  CAA  H1   single    0.930  0.020  1.080
 HOK  CAD  H2   single    0.930  0.020  1.080
 HOK  CAF  H3   single    0.930  0.020  1.080
 HOK  CAK  H4   single    0.930  0.020  1.080
 HOK  CAM  H5   single    0.930  0.020  1.080
 HOK  CAN  H6   single    0.930  0.020  1.080
 HOK  CAO  H7   single    0.930  0.020  1.080
 HOK  CAP  H8   single    0.970  0.020  1.090
 HOK  CAP  H9   single    0.970  0.020  1.090
 HOK  CAP  H10  single    0.970  0.020  1.090
 HOK  CAY  H11  single    0.930  0.020  1.080
 HOK  CBA  H12  single    0.930  0.020  1.080
 HOK  CBB  H13  single    0.930  0.020  1.080
 HOK  CBD  H14  single    0.970  0.020  1.090
 HOK  CBD  H15  single    0.970  0.020  1.090
 HOK  CBE  H16  single    0.970  0.020  1.090
 HOK  CBE  H17  single    0.970  0.020  1.090
 HOK  CBF  H18  single    0.970  0.020  1.090
 HOK  CBF  H19  single    0.970  0.020  1.090
 HOK  CBG  H20  single    0.970  0.020  1.090
 HOK  CBH  H21  single    0.970  0.020  1.090
 HOK  CBH  H22  single    0.970  0.020  1.090
 HOK  NAH  H23  single    0.860  0.020  1.020
 HOK  NAQ  H24  single    0.860  0.020  1.020
 HOK  OBI  H25  single    0.850  0.020  0.980

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
 HOK  H1   CAA  CAF  119.12  3.000
 HOK  H1   CAA  CAB  119.03  3.000
 HOK  CAF  CAA  CAB  121.85  3.000
 HOK  CAP  CAB  CAC  121.19  3.000
 HOK  CAC  CAB  CAA  118.18  3.000
 HOK  CAP  CAB  CAA  120.63  3.000
 HOK  NAQ  CAC  CAD  121.99  3.000
 HOK  CAD  CAC  CAB  120.18  3.000
 HOK  NAQ  CAC  CAB  117.79  3.000
 HOK  H2   CAD  CAE  119.40  3.000
 HOK  H2   CAD  CAC  119.91  3.000
 HOK  CAE  CAD  CAC  120.68  3.000
 HOK  CAG  CAE  CAF  123.44  3.000
 HOK  CAG  CAE  CAD  117.07  3.000
 HOK  CAF  CAE  CAD  119.45  3.000
 HOK  H3   CAF  CAE  121.86  3.000
 HOK  H3   CAF  CAA  118.52  3.000
 HOK  CAE  CAF  CAA  119.59  3.000
 HOK  OAI  CAG  NAH  123.70  3.000
 HOK  NAH  CAG  CAE  115.05  3.000
 HOK  OAI  CAG  CAE  121.24  3.000
 HOK  NAH  CAJ  CAO  124.78  3.000
 HOK  CAO  CAJ  CAK  119.08  3.000
 HOK  NAH  CAJ  CAK  116.14  3.000
 HOK  H4   CAK  CAL  120.50  3.000
 HOK  H4   CAK  CAJ  118.99  3.000
 HOK  CAL  CAK  CAJ  120.51  3.000
 HOK  CBJ  CAL  CAM  118.76  3.000
 HOK  CAM  CAL  CAK  120.62  3.000
 HOK  CBJ  CAL  CAK  120.61  3.000
 HOK  H5   CAM  CAN  119.97  3.000
 HOK  H5   CAM  CAL  121.38  3.000
 HOK  CAN  CAM  CAL  118.64  3.000
 HOK  H6   CAN  CAO  118.76  3.000
 HOK  H6   CAN  CAM  119.63  3.000
 HOK  CAO  CAN  CAM  121.60  3.000
 HOK  H7   CAO  CAN  119.34  3.000
 HOK  H7   CAO  CAJ  121.11  3.000
 HOK  CAN  CAO  CAJ  119.55  3.000
 HOK  H10  CAP  H9   107.83  3.000
 HOK  H10  CAP  H8   107.14  3.000
 HOK  H9   CAP  H8   107.19  3.000
 HOK  H10  CAP  CAB  110.91  3.000
 HOK  H9   CAP  CAB  111.74  3.000
 HOK  H8   CAP  CAB  111.79  3.000
 HOK  NAW  CAR  NAS  125.31  3.000
 HOK  NAW  CAR  NAQ  115.62  3.000
 HOK  NAS  CAR  NAQ  119.07  3.000
 HOK  NAX  CAT  NAU  116.38  3.000
 HOK  NAU  CAT  NAS  127.88  3.000
 HOK  NAX  CAT  NAS  115.74  3.000
 HOK  NBC  CAV  NAW  118.65  3.000
 HOK  NBC  CAV  NAU  117.84  3.000
 HOK  NAW  CAV  NAU  123.50  3.000
 HOK  H11  CAY  NAZ  126.52  3.000
 HOK  H11  CAY  NAX  122.02  3.000
 HOK  NAZ  CAY  NAX  111.46  3.000
 HOK  H12  CBA  NAZ  121.80  3.000
 HOK  H12  CBA  CBB  127.64  3.000
 HOK  NAZ  CBA  CBB  110.56  3.000
 HOK  H13  CBB  NAX  122.37  3.000
 HOK  H13  CBB  CBA  132.42  3.000
 HOK  NAX  CBB  CBA  105.20  3.000
 HOK  H15  CBD  H14  107.76  3.000
 HOK  H15  CBD  NBC  107.79  3.000
 HOK  H14  CBD  NBC  109.71  3.000
 HOK  H15  CBD  CBE  109.99  3.000
 HOK  H14  CBD  CBE  111.33  3.000
 HOK  NBC  CBD  CBE  110.17  3.000
 HOK  H17  CBE  H16  106.92  3.000
 HOK  H17  CBE  CBF  110.15  3.000
 HOK  H16  CBE  CBF  110.26  3.000
 HOK  H17  CBE  CBD  109.10  3.000
 HOK  H16  CBE  CBD  109.16  3.000
 HOK  CBF  CBE  CBD  111.13  3.000
 HOK  H19  CBF  H18  107.13  3.000
 HOK  H19  CBF  CBG  110.12  3.000
 HOK  H18  CBF  CBG  108.96  3.000
 HOK  H19  CBF  CBE  110.38  3.000
 HOK  H18  CBF  CBE  109.46  3.000
 HOK  CBG  CBF  CBE  110.72  3.000
 HOK  H20  CBG  OBI  111.09  3.000
 HOK  H20  CBG  CBH  107.65  3.000
 HOK  OBI  CBG  CBH  110.83  3.000
 HOK  H20  CBG  CBF  108.55  3.000
 HOK  OBI  CBG  CBF  108.51  3.000
 HOK  CBH  CBG  CBF  110.19  3.000
 HOK  H22  CBH  H21  108.07  3.000
 HOK  H22  CBH  NBC  109.77  3.000
 HOK  H21  CBH  NBC  108.80  3.000
 HOK  H22  CBH  CBG  110.90  3.000
 HOK  H21  CBH  CBG  109.34  3.000
 HOK  NBC  CBH  CBG  109.92  3.000
 HOK  FBM  CBJ  FBL  106.89  3.000
 HOK  FBL  CBJ  FBK  107.04  3.000
 HOK  FBM  CBJ  FBK  106.47  3.000
 HOK  FBL  CBJ  CAL  112.90  3.000
 HOK  FBM  CBJ  CAL  111.49  3.000
 HOK  FBK  CBJ  CAL  111.67  3.000
 HOK  H23  NAH  CAJ  114.28  3.000
 HOK  H23  NAH  CAG  116.63  3.000
 HOK  CAJ  NAH  CAG  129.03  3.000
 HOK  H24  NAQ  CAR  113.78  3.000
 HOK  H24  NAQ  CAC  117.19  3.000
 HOK  CAR  NAQ  CAC  128.93  3.000
 HOK  CAT  NAS  CAR  113.25  3.000
 HOK  CAV  NAU  CAT  114.32  3.000
 HOK  CAV  NAW  CAR  115.71  3.000
 HOK  CBB  NAX  CAY  106.98  3.000
 HOK  CBB  NAX  CAT  126.63  3.000
 HOK  CAY  NAX  CAT  126.38  3.000
 HOK  CBA  NAZ  CAY  105.79  3.000
 HOK  CBH  NBC  CBD  113.74  3.000
 HOK  CBD  NBC  CAV  122.88  3.000
 HOK  CBH  NBC  CAV  122.51  3.000
 HOK  H25  OBI  CBG  108.53  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
 HOK  CONST_01  CAD  CAC  CAB  CAA     0.00   0.0  0
 HOK  CONST_02  CAD  CAE  CAF  CAA     0.00   0.0  0
 HOK  CONST_03  CAE  CAD  CAC  CAB     0.00   0.0  0
 HOK  CONST_04  CAE  CAF  CAA  CAB     0.00   0.0  0
 HOK  CONST_05  CAF  CAA  CAB  CAC     0.00   0.0  0
 HOK  CONST_06  CAF  CAE  CAD  CAC     0.00   0.0  0
 HOK  CONST_07  CAM  CAL  CAK  CAJ     0.00   0.0  0
 HOK  CONST_08  CAM  CAN  CAO  CAJ     0.00   0.0  0
 HOK  CONST_09  CAN  CAM  CAL  CAK     0.00   0.0  0
 HOK  CONST_10  CAN  CAO  CAJ  CAK     0.00   0.0  0
 HOK  CONST_11  CAO  CAJ  CAK  CAL     0.00   0.0  0
 HOK  CONST_12  CAO  CAN  CAM  CAL     0.00   0.0  0
 HOK  CONST_13  NAX  CAT  NAS  CAR   180.00   0.0  0
 HOK  CONST_14  NAU  CAT  NAS  CAR     0.00   0.0  0
 HOK  CONST_15  NAU  CAV  NAW  CAR     0.00   0.0  0
 HOK  CONST_16  NAZ  CAY  NAX  CAT   180.00   0.0  0
 HOK  CONST_17  CBA  CBB  NAX  CAT   180.00   0.0  0
 HOK  CONST_18  NAW  CAR  NAS  CAT     0.00   0.0  0
 HOK  CONST_19  NAW  CAV  NAU  CAT     0.00   0.0  0
 HOK  CONST_20  NAX  CAT  NAU  CAV   180.00   0.0  0
 HOK  CONST_21  NAS  CAT  NAU  CAV     0.00   0.0  0
 HOK  CONST_22  NAS  CAR  NAW  CAV     0.00   0.0  0
 HOK  CONST_23  CBB  CBA  NAZ  CAY     0.00   0.0  0
 HOK  CONST_24  CBA  CBB  NAX  CAY     0.00   0.0  0
 HOK  CONST_25  NAS  CAT  NAX  CAY   180.00   0.0  0
 HOK  CONST_26  NAU  CAT  NAX  CAY     0.00   0.0  0
 HOK  CONST_27  NAX  CAY  NAZ  CBA     0.00   0.0  0
 HOK  CONST_28  NAZ  CAY  NAX  CBB     0.00   0.0  0
 HOK  CONST_29  NAS  CAT  NAX  CBB     0.00   0.0  0
 HOK  CONST_30  NAU  CAT  NAX  CBB   180.00   0.0  0
 HOK  CONST_31  NAZ  CBA  CBB  NAX     0.00   0.0  0
 HOK  CONST_32  NBC  CAV  NAW  CAR   180.00   0.0  0
 HOK  CONST_33  NBC  CAV  NAU  CAT   180.00   0.0  0
 HOK  CONST_34  NAQ  CAC  CAB  CAA   180.00   0.0  0
 HOK  CONST_35  CAG  CAE  CAF  CAA   180.00   0.0  0
 HOK  CONST_36  CAG  CAE  CAD  CAC   180.00   0.0  0
 HOK  CONST_37  CAP  CAB  CAC  CAD   180.00   0.0  0
 HOK  CONST_38  NAQ  CAC  CAD  CAE   180.00   0.0  0
 HOK  CONST_39  CAP  CAB  CAA  CAF   180.00   0.0  0
 HOK  CONST_40  CBJ  CAL  CAK  CAJ   180.00   0.0  0
 HOK  CONST_41  NAH  CAJ  CAK  CAL   180.00   0.0  0
 HOK  CONST_42  NAH  CAJ  CAO  CAN   180.00   0.0  0
 HOK  CONST_43  CBJ  CAL  CAM  CAN   180.00   0.0  0
 HOK  CONST_44  NAQ  CAR  NAS  CAT   180.00   0.0  0
 HOK  CONST_45  NAQ  CAR  NAW  CAV   180.00   0.0  0
 HOK  CONST_46  H2   CAD  CAC  CAB   180.00   0.0  0
 HOK  CONST_47  H3   CAF  CAA  CAB   180.00   0.0  0
 HOK  CONST_48  H1   CAA  CAB  CAC   180.00   0.0  0
 HOK  CONST_49  H6   CAN  CAO  CAJ   180.00   0.0  0
 HOK  CONST_50  H5   CAM  CAL  CAK   180.00   0.0  0
 HOK  CONST_51  H7   CAO  CAJ  CAK   180.00   0.0  0
 HOK  CONST_52  H4   CAK  CAL  CAM   180.00   0.0  0
 HOK  CONST_53  H11  CAY  NAX  CAT     0.00   0.0  0
 HOK  CONST_54  H13  CBB  NAX  CAT     0.00   0.0  0
 HOK  CONST_55  H12  CBA  NAZ  CAY   180.00   0.0  0
 HOK  CONST_56  CAJ  NAH  CAG  CAE   180.00   0.0  0
 HOK  CONST_57  CAK  CAJ  NAH  CAG   180.00   0.0  0
 HOK  CONST_58  CAO  CAJ  NAH  CAG     0.00   0.0  0
 HOK  CONST_59  H23  NAH  CAJ  CAK     0.00   0.0  0
 HOK  CONST_60  OAI  CAG  NAH  CAJ     0.00   0.0  0
 HOK  Var_01    CBG  CBH  NBC  CAV  -109.87  30.0  1
 HOK  Var_02    CBE  CBD  NBC  CAV   110.91  30.0  1
 HOK  Var_03    NAU  CAV  NBC  CBD     4.01  30.0  1
 HOK  Var_04    CBG  CBF  CBE  CBD   -53.45  30.0  1
 HOK  Var_05    NBC  CBD  CBE  CBF    54.28  30.0  1
 HOK  Var_06    CAR  NAQ  CAC  CAB  -146.49  30.0  2
 HOK  Var_07    NAS  CAR  NAQ  CAC     0.88  30.0  2
 HOK  Var_08    OAI  CAG  CAE  CAD    23.22  30.0  2
 HOK  Var_09    FBK  CBJ  CAL  CAK  -132.64  30.0  3
 HOK  Var_10    H8   CAP  CAB  CAA   114.29  30.0  2

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
 HOK  chir_01  CBG  CBH  OBI  CBF  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
 HOK  plan-1  CAT  0.020
 HOK  plan-1  CAY  0.020
 HOK  plan-1  CBA  0.020
 HOK  plan-1  CBB  0.020
 HOK  plan-1  NAX  0.020
 HOK  plan-1  NAZ  0.020
 HOK  plan-1  H11  0.020
 HOK  plan-1  H12  0.020
 HOK  plan-1  H13  0.020
 HOK  plan-2  CAA  0.020
 HOK  plan-2  CAB  0.020
 HOK  plan-2  CAC  0.020
 HOK  plan-2  CAD  0.020
 HOK  plan-2  CAE  0.020
 HOK  plan-2  CAF  0.020
 HOK  plan-2  CAG  0.020
 HOK  plan-2  CAP  0.020
 HOK  plan-2  NAQ  0.020
 HOK  plan-2  H1   0.020
 HOK  plan-2  H2   0.020
 HOK  plan-2  H3   0.020
 HOK  plan-3  CAJ  0.020
 HOK  plan-3  CAK  0.020
 HOK  plan-3  CAL  0.020
 HOK  plan-3  CAM  0.020
 HOK  plan-3  CAN  0.020
 HOK  plan-3  CAO  0.020
 HOK  plan-3  CBJ  0.020
 HOK  plan-3  NAH  0.020
 HOK  plan-3  H4   0.020
 HOK  plan-3  H5   0.020
 HOK  plan-3  H6   0.020
 HOK  plan-3  H7   0.020
 HOK  plan-4  CAR  0.020
 HOK  plan-4  CAT  0.020
 HOK  plan-4  CAV  0.020
 HOK  plan-4  NAQ  0.020
 HOK  plan-4  NAS  0.020
 HOK  plan-4  NAU  0.020
 HOK  plan-4  NAW  0.020
 HOK  plan-4  NAX  0.020
 HOK  plan-4  NBC  0.020
 HOK  plan-5  CAE  0.020
 HOK  plan-5  CAG  0.020
 HOK  plan-5  CAJ  0.020
 HOK  plan-5  NAH  0.020
 HOK  plan-5  OAI  0.020
 HOK  plan-5  H23  0.020

