# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May  7 08:37:18 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: 3-[[4-imidazol-1-yl-6-[(3~{R})-3-oxidanylpyrrolidin-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)N4CC[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
 HMW  HMW  3-[[4-imidazol-1-yl-6-[(3~{R})-3-oxidanylpyrrolidin-1-yl]-1,3,5-triazin-2-yl]amino]-4-methyl-~{N}-[3-(trifluoromethyl)phenyl]benzamide  ligand  61  38  .  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_HMW
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
 HMW  CAA  C  CR16  0  -0.292  -0.5024   3.9178  -0.6795
 HMW  CAB  C  CR6   0   0.068   0.8386   3.5600  -0.5987
 HMW  CAC  C  CR6   0   0.319   1.1630   2.3504   0.0322
 HMW  CAD  C  CR16  0  -0.283   0.1637   1.5451   0.5629
 HMW  CAE  C  CR6   0  -0.061  -1.1746   1.9000   0.4351
 HMW  CAF  C  CR16  0  -0.296  -1.5053   3.1024  -0.1831
 HMW  CAG  C  C     0   0.541  -2.1890   0.9817   1.0326
 HMW  CAJ  C  CR6   0   0.419  -4.5967   0.3885   0.8403
 HMW  CAK  C  CR16  0  -0.401  -5.7184   0.6270   0.0431
 HMW  CAL  C  CR6   0  -0.177  -6.9293   0.0216   0.3330
 HMW  CAM  C  CR16  0  -0.294  -7.0485  -0.8385   1.4184
 HMW  CAN  C  CR16  0  -0.231  -5.9340  -1.0704   2.2060
 HMW  CAO  C  CR16  0  -0.307  -4.7127  -0.4716   1.9332
 HMW  CAP  C  CH3   0  -0.749   1.9019   4.4496  -1.1666
 HMW  CAR  C  CR6   0   0.614   3.0858   0.7955  -0.0308
 HMW  CAT  C  CR6   0   0.667   2.9653  -1.3672  -0.5080
 HMW  CAV  C  CR6   0   0.663   4.9523  -0.4544  -0.0898
 HMW  CAY  C  CR15  0   0.117   2.6545  -3.7461  -1.0648
 HMW  CBA  C  CR15  0  -0.209   0.5312  -3.8181  -1.2494
 HMW  CBB  C  CR15  0  -0.089   0.8206  -2.5279  -0.9444
 HMW  CBD  C  CH2   0  -0.271   6.9934  -1.8166  -0.2326
 HMW  CBE  C  CH2   0  -0.508   8.4452  -1.3636  -0.2741
 HMW  CBF  C  CR15  0   0.025   8.4700  -0.1976   0.7027
 HMW  CBG  C  CH2   0  -0.285   7.1479   0.5189   0.4040
 HMW  CBI  C  CT    0   1.054  -8.1070   0.2508  -0.5629
 HMW  FBJ  F  F     0  -0.314  -8.1925  -0.6943  -1.5120
 HMW  FBK  F  F     0  -0.308  -9.2628   0.2234   0.1101
 HMW  FBL  F  F     0  -0.305  -8.0490   1.4273  -1.1962
 HMW  NAH  N  NH1   0  -0.771  -3.4272   1.0572   0.4769
 HMW  NAQ  N  NH1   0  -0.761   2.5174   2.0075   0.1503
 HMW  NAS  N  N     0  -0.511   2.3042  -0.2396  -0.3486
 HMW  NAU  N  N     0  -0.515   4.2560  -1.5648  -0.4006
 HMW  NAW  N  N     0  -0.524   4.4041   0.7467   0.1106
 HMW  NAX  N  NR5   0  -0.531   2.1923  -2.4838  -0.8256
 HMW  NAZ  N  N     0  -0.443   1.6824  -4.5670  -1.3226
 HMW  NBC  N  NR5   0  -0.503   6.2709  -0.5730   0.0222
 HMW  OAI  O  O     0  -0.455  -1.8994   0.2227   1.9401
 HMW  H1   H  HCR6  0   0.263  -0.7687   4.8561  -1.1495
 HMW  H2   H  HCR6  0   0.270   0.4258   0.6322   1.0754
 HMW  H3   H  HCR6  0   0.261  -2.5314   3.4383  -0.2609
 HMW  H4   H  HCR6  0   0.287  -5.6293   1.2991  -0.8018
 HMW  H5   H  HCR6  0   0.274  -7.9868  -1.3207   1.6561
 HMW  H6   H  HCR6  0   0.272  -6.0113  -1.7334   3.0570
 HMW  H7   H  HCR6  0   0.291  -3.8702  -0.6793   2.5710
 HMW  H8   H  HCH3  0   0.256   2.5358   4.8753  -0.3847
 HMW  H9   H  HCH3  0   0.257   2.5563   3.9096  -1.8531
 HMW  H10  H  HCH3  0   0.264   1.4600   5.2824  -1.7099
 HMW  H11  H  HCR5  0   0.296   3.7053  -3.9845  -1.0353
 HMW  H12  H  HCR5  0   0.262  -0.4412  -4.2523  -1.4213
 HMW  H13  H  HCR5  0   0.296   0.2031  -1.6588  -0.8037
 HMW  H14  H  HCH2  0   0.259   6.6672  -2.2777  -1.1636
 HMW  H15  H  HCH2  0   0.245   6.8201  -2.5348   0.5731
 HMW  H16  H  HCH2  0   0.261   9.1353  -2.1638  -0.0091
 HMW  H17  H  HCH2  0   0.245   8.7012  -1.0047  -1.2746
 HMW  H18  H  HCR5  0   0.221   8.4281  -0.5931   1.7264
 HMW  H19  H  HCH2  0   0.255   6.7537   1.0626   1.2627
 HMW  H20  H  HCH2  0   0.240   7.2802   1.2301  -0.4181
 HMW  H21  H  HNH1  0   0.426  -3.5182   1.6407  -0.3404
 HMW  H22  H  HNH1  0   0.411   3.1770   2.7571   0.2974
 HMW  OBH  O  OH1   0  -0.664   9.6082   0.5976   0.5142
 HMW  H23  H  HOH1  0   0.456   9.6693   1.2241   1.2415

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
 HMW  NAZ  CBA  aromatic  1.375  0.020  1.375
 HMW  NAZ  CAY  aromatic  1.298  0.020  1.298
 HMW  CBA  CBB  aromatic  1.357  0.020  1.357
 HMW  CAY  NAX  aromatic  1.365  0.020  1.365
 HMW  CBB  NAX  aromatic  1.378  0.020  1.378
 HMW  NAX  CAT  single    1.395  0.020  1.395
 HMW  CAT  NAS  aromatic  1.317  0.020  1.317
 HMW  CAT  NAU  aromatic  1.310  0.020  1.310
 HMW  NAS  CAR  aromatic  1.335  0.020  1.335
 HMW  NAU  CAV  aromatic  1.347  0.020  1.347
 HMW  NAQ  CAR  single    1.351  0.020  1.351
 HMW  NAQ  CAC  single    1.402  0.020  1.402
 HMW  CAR  NAW  aromatic  1.327  0.020  1.327
 HMW  CAP  CAB  single    1.498  0.020  1.498
 HMW  CAC  CAB  aromatic  1.402  0.020  1.402
 HMW  CAC  CAD  aromatic  1.389  0.020  1.389
 HMW  CAV  NAW  aromatic  1.335  0.020  1.335
 HMW  CAV  NBC  single    1.329  0.020  1.329
 HMW  CAB  CAA  aromatic  1.390  0.020  1.390
 HMW  CAD  CAE  aromatic  1.390  0.020  1.390
 HMW  NBC  CBD  single    1.461  0.020  1.461
 HMW  NBC  CBG  single    1.452  0.020  1.452
 HMW  CBD  CBE  single    1.521  0.020  1.521
 HMW  CAA  CAF  aromatic  1.385  0.020  1.385
 HMW  CAE  CAF  aromatic  1.392  0.020  1.392
 HMW  CAE  CAG  single    1.493  0.020  1.493
 HMW  OAI  CAG  double    1.218  0.020  1.218
 HMW  FBK  CBI  single    1.338  0.020  1.338
 HMW  CBG  CBF  single    1.533  0.020  1.533
 HMW  CAG  NAH  single    1.359  0.020  1.359
 HMW  CBE  CBF  single    1.521  0.020  1.521
 HMW  CBF  OBH  single    1.401  0.020  1.401
 HMW  NAH  CAJ  single    1.395  0.020  1.395
 HMW  CAK  CAJ  aromatic  1.397  0.020  1.397
 HMW  CAK  CAL  aromatic  1.385  0.020  1.385
 HMW  CBI  FBJ  single    1.342  0.020  1.342
 HMW  CBI  FBL  single    1.337  0.020  1.337
 HMW  CBI  CAL  single    1.497  0.020  1.497
 HMW  CAJ  CAO  aromatic  1.396  0.020  1.396
 HMW  CAL  CAM  aromatic  1.390  0.020  1.390
 HMW  CAO  CAN  aromatic  1.387  0.020  1.387
 HMW  CAM  CAN  aromatic  1.384  0.020  1.384
 HMW  CAA  H1   single    0.930  0.020  1.080
 HMW  CAD  H2   single    0.930  0.020  1.080
 HMW  CAF  H3   single    0.930  0.020  1.080
 HMW  CAK  H4   single    0.930  0.020  1.080
 HMW  CAM  H5   single    0.930  0.020  1.080
 HMW  CAN  H6   single    0.930  0.020  1.080
 HMW  CAO  H7   single    0.930  0.020  1.080
 HMW  CAP  H8   single    0.970  0.020  1.090
 HMW  CAP  H9   single    0.970  0.020  1.090
 HMW  CAP  H10  single    0.970  0.020  1.090
 HMW  CAY  H11  single    0.930  0.020  1.080
 HMW  CBA  H12  single    0.930  0.020  1.080
 HMW  CBB  H13  single    0.930  0.020  1.080
 HMW  CBD  H14  single    0.970  0.020  1.090
 HMW  CBD  H15  single    0.970  0.020  1.090
 HMW  CBE  H16  single    0.970  0.020  1.090
 HMW  CBE  H17  single    0.970  0.020  1.090
 HMW  CBF  H18  single    0.970  0.020  1.090
 HMW  CBG  H19  single    0.970  0.020  1.090
 HMW  CBG  H20  single    0.970  0.020  1.090
 HMW  NAH  H21  single    0.860  0.020  1.020
 HMW  NAQ  H22  single    0.860  0.020  1.020
 HMW  OBH  H23  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
 HMW  H1   CAA  CAF  119.20  3.000
 HMW  H1   CAA  CAB  119.05  3.000
 HMW  CAF  CAA  CAB  121.75  3.000
 HMW  CAP  CAB  CAC  121.23  3.000
 HMW  CAC  CAB  CAA  118.12  3.000
 HMW  CAP  CAB  CAA  120.64  3.000
 HMW  NAQ  CAC  CAD  121.41  3.000
 HMW  CAD  CAC  CAB  120.37  3.000
 HMW  NAQ  CAC  CAB  118.18  3.000
 HMW  H2   CAD  CAE  119.56  3.000
 HMW  H2   CAD  CAC  119.81  3.000
 HMW  CAE  CAD  CAC  120.63  3.000
 HMW  CAG  CAE  CAF  123.20  3.000
 HMW  CAG  CAE  CAD  117.40  3.000
 HMW  CAF  CAE  CAD  119.34  3.000
 HMW  H3   CAF  CAE  121.68  3.000
 HMW  H3   CAF  CAA  118.56  3.000
 HMW  CAE  CAF  CAA  119.72  3.000
 HMW  OAI  CAG  NAH  123.77  3.000
 HMW  NAH  CAG  CAE  114.91  3.000
 HMW  OAI  CAG  CAE  121.32  3.000
 HMW  NAH  CAJ  CAO  124.68  3.000
 HMW  CAO  CAJ  CAK  119.05  3.000
 HMW  NAH  CAJ  CAK  116.27  3.000
 HMW  H4   CAK  CAL  120.43  3.000
 HMW  H4   CAK  CAJ  119.02  3.000
 HMW  CAL  CAK  CAJ  120.55  3.000
 HMW  CBI  CAL  CAM  119.64  3.000
 HMW  CAM  CAL  CAK  120.60  3.000
 HMW  CBI  CAL  CAK  119.72  3.000
 HMW  H5   CAM  CAN  119.92  3.000
 HMW  H5   CAM  CAL  121.46  3.000
 HMW  CAN  CAM  CAL  118.62  3.000
 HMW  H6   CAN  CAO  118.83  3.000
 HMW  H6   CAN  CAM  119.53  3.000
 HMW  CAO  CAN  CAM  121.64  3.000
 HMW  H7   CAO  CAN  119.28  3.000
 HMW  H7   CAO  CAJ  121.17  3.000
 HMW  CAN  CAO  CAJ  119.55  3.000
 HMW  H10  CAP  H9   107.94  3.000
 HMW  H10  CAP  H8   107.14  3.000
 HMW  H9   CAP  H8   107.15  3.000
 HMW  H10  CAP  CAB  110.82  3.000
 HMW  H9   CAP  CAB  111.73  3.000
 HMW  H8   CAP  CAB  111.82  3.000
 HMW  NAW  CAR  NAS  125.34  3.000
 HMW  NAW  CAR  NAQ  115.90  3.000
 HMW  NAS  CAR  NAQ  118.75  3.000
 HMW  NAX  CAT  NAU  116.35  3.000
 HMW  NAU  CAT  NAS  127.87  3.000
 HMW  NAX  CAT  NAS  115.78  3.000
 HMW  NBC  CAV  NAW  118.36  3.000
 HMW  NBC  CAV  NAU  117.32  3.000
 HMW  NAW  CAV  NAU  124.32  3.000
 HMW  H11  CAY  NAZ  126.56  3.000
 HMW  H11  CAY  NAX  121.98  3.000
 HMW  NAZ  CAY  NAX  111.46  3.000
 HMW  H12  CBA  NAZ  121.80  3.000
 HMW  H12  CBA  CBB  127.64  3.000
 HMW  NAZ  CBA  CBB  110.56  3.000
 HMW  H13  CBB  NAX  122.32  3.000
 HMW  H13  CBB  CBA  132.48  3.000
 HMW  NAX  CBB  CBA  105.20  3.000
 HMW  H15  CBD  H14  107.72  3.000
 HMW  H15  CBD  NBC  110.63  3.000
 HMW  H14  CBD  NBC  111.19  3.000
 HMW  H15  CBD  CBE  111.54  3.000
 HMW  H14  CBD  CBE  112.87  3.000
 HMW  NBC  CBD  CBE  102.90  3.000
 HMW  H17  CBE  H16  108.38  3.000
 HMW  H17  CBE  CBF  109.40  3.000
 HMW  H16  CBE  CBF  113.36  3.000
 HMW  H17  CBE  CBD  110.25  3.000
 HMW  H16  CBE  CBD  112.28  3.000
 HMW  CBF  CBE  CBD  103.08  3.000
 HMW  H18  CBF  OBH  111.14  3.000
 HMW  H18  CBF  CBG  108.48  3.000
 HMW  OBH  CBF  CBG  114.15  3.000
 HMW  H18  CBF  CBE  108.77  3.000
 HMW  OBH  CBF  CBE  111.21  3.000
 HMW  CBG  CBF  CBE  102.66  3.000
 HMW  H20  CBG  H19  108.13  3.000
 HMW  H20  CBG  NBC  111.35  3.000
 HMW  H19  CBG  NBC  111.34  3.000
 HMW  H20  CBG  CBF  110.21  3.000
 HMW  H19  CBG  CBF  113.05  3.000
 HMW  NBC  CBG  CBF  102.75  3.000
 HMW  FBL  CBI  FBK  107.08  3.000
 HMW  FBL  CBI  FBJ  106.70  3.000
 HMW  FBK  CBI  FBJ  106.63  3.000
 HMW  FBL  CBI  CAL  112.57  3.000
 HMW  FBJ  CBI  CAL  111.43  3.000
 HMW  FBK  CBI  CAL  112.05  3.000
 HMW  H21  NAH  CAJ  114.38  3.000
 HMW  H21  NAH  CAG  116.47  3.000
 HMW  CAJ  NAH  CAG  129.08  3.000
 HMW  H22  NAQ  CAR  114.26  3.000
 HMW  H22  NAQ  CAC  117.52  3.000
 HMW  CAR  NAQ  CAC  127.92  3.000
 HMW  CAT  NAS  CAR  113.49  3.000
 HMW  CAV  NAU  CAT  113.82  3.000
 HMW  CAV  NAW  CAR  115.15  3.000
 HMW  CBB  NAX  CAY  107.00  3.000
 HMW  CBB  NAX  CAT  126.67  3.000
 HMW  CAY  NAX  CAT  126.33  3.000
 HMW  CBA  NAZ  CAY  105.78  3.000
 HMW  CBG  NBC  CBD  112.80  3.000
 HMW  CBG  NBC  CAV  123.68  3.000
 HMW  CBD  NBC  CAV  123.52  3.000
 HMW  H23  OBH  CBF  108.63  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
 HMW  CONST_01  CAD  CAC  CAB  CAA     0.00   0.0  0
 HMW  CONST_02  CAD  CAE  CAF  CAA     0.00   0.0  0
 HMW  CONST_03  CAE  CAD  CAC  CAB     0.00   0.0  0
 HMW  CONST_04  CAE  CAF  CAA  CAB     0.00   0.0  0
 HMW  CONST_05  CAF  CAA  CAB  CAC     0.00   0.0  0
 HMW  CONST_06  CAF  CAE  CAD  CAC     0.00   0.0  0
 HMW  CONST_07  CAM  CAL  CAK  CAJ     0.00   0.0  0
 HMW  CONST_08  CAM  CAN  CAO  CAJ     0.00   0.0  0
 HMW  CONST_09  CAN  CAO  CAJ  CAK     0.00   0.0  0
 HMW  CONST_10  CAN  CAM  CAL  CAK     0.00   0.0  0
 HMW  CONST_11  CAO  CAJ  CAK  CAL     0.00   0.0  0
 HMW  CONST_12  CAO  CAN  CAM  CAL     0.00   0.0  0
 HMW  CONST_13  NAX  CAT  NAS  CAR   180.00   0.0  0
 HMW  CONST_14  NAU  CAT  NAS  CAR     0.00   0.0  0
 HMW  CONST_15  NAU  CAV  NAW  CAR     0.00   0.0  0
 HMW  CONST_16  NAZ  CAY  NAX  CAT   180.00   0.0  0
 HMW  CONST_17  CBA  CBB  NAX  CAT   180.00   0.0  0
 HMW  CONST_18  NAW  CAR  NAS  CAT     0.00   0.0  0
 HMW  CONST_19  NAW  CAV  NAU  CAT     0.00   0.0  0
 HMW  CONST_20  NAX  CAT  NAU  CAV   180.00   0.0  0
 HMW  CONST_21  NAS  CAT  NAU  CAV     0.00   0.0  0
 HMW  CONST_22  NAS  CAR  NAW  CAV     0.00   0.0  0
 HMW  CONST_23  CBB  CBA  NAZ  CAY     0.00   0.0  0
 HMW  CONST_24  CBA  CBB  NAX  CAY     0.00   0.0  0
 HMW  CONST_25  NAS  CAT  NAX  CAY   180.00   0.0  0
 HMW  CONST_26  NAU  CAT  NAX  CAY     0.00   0.0  0
 HMW  CONST_27  NAX  CAY  NAZ  CBA     0.00   0.0  0
 HMW  CONST_28  NAZ  CAY  NAX  CBB     0.00   0.0  0
 HMW  CONST_29  NAS  CAT  NAX  CBB     0.00   0.0  0
 HMW  CONST_30  NAU  CAT  NAX  CBB   180.00   0.0  0
 HMW  CONST_31  NAZ  CBA  CBB  NAX     0.00   0.0  0
 HMW  CONST_32  NBC  CAV  NAW  CAR   180.00   0.0  0
 HMW  CONST_33  NBC  CAV  NAU  CAT   180.00   0.0  0
 HMW  CONST_34  NAQ  CAC  CAB  CAA   180.00   0.0  0
 HMW  CONST_35  CAG  CAE  CAF  CAA   180.00   0.0  0
 HMW  CONST_36  CAG  CAE  CAD  CAC   180.00   0.0  0
 HMW  CONST_37  CAP  CAB  CAC  CAD   180.00   0.0  0
 HMW  CONST_38  NAQ  CAC  CAD  CAE   180.00   0.0  0
 HMW  CONST_39  CAP  CAB  CAA  CAF   180.00   0.0  0
 HMW  CONST_40  CBI  CAL  CAK  CAJ   180.00   0.0  0
 HMW  CONST_41  NAH  CAJ  CAK  CAL   180.00   0.0  0
 HMW  CONST_42  NAH  CAJ  CAO  CAN   180.00   0.0  0
 HMW  CONST_43  CBI  CAL  CAM  CAN   180.00   0.0  0
 HMW  CONST_44  NAQ  CAR  NAS  CAT   180.00   0.0  0
 HMW  CONST_45  NAQ  CAR  NAW  CAV   180.00   0.0  0
 HMW  CONST_46  H2   CAD  CAC  CAB   180.00   0.0  0
 HMW  CONST_47  H3   CAF  CAA  CAB   180.00   0.0  0
 HMW  CONST_48  H1   CAA  CAB  CAC   180.00   0.0  0
 HMW  CONST_49  H6   CAN  CAO  CAJ   180.00   0.0  0
 HMW  CONST_50  H7   CAO  CAJ  CAK   180.00   0.0  0
 HMW  CONST_51  H5   CAM  CAL  CAK   180.00   0.0  0
 HMW  CONST_52  H4   CAK  CAL  CAM   180.00   0.0  0
 HMW  CONST_53  H11  CAY  NAX  CAT     0.00   0.0  0
 HMW  CONST_54  H13  CBB  NAX  CAT     0.00   0.0  0
 HMW  CONST_55  H12  CBA  NAZ  CAY   180.00   0.0  0
 HMW  CONST_56  CAJ  NAH  CAG  CAE   180.00   0.0  0
 HMW  CONST_57  CAK  CAJ  NAH  CAG   180.00   0.0  0
 HMW  CONST_58  CAO  CAJ  NAH  CAG     0.00   0.0  0
 HMW  CONST_59  H21  NAH  CAJ  CAK     0.00   0.0  0
 HMW  CONST_60  OAI  CAG  NAH  CAJ     0.00   0.0  0
 HMW  Var_01    CBE  CBD  NBC  CAV   167.99  30.0  1
 HMW  Var_02    CBF  CBG  NBC  CAV   167.24  30.0  1
 HMW  Var_03    NAU  CAV  NBC  CBD     2.90  30.0  2
 HMW  Var_04    NBC  CBD  CBE  CBF    31.79  30.0  1
 HMW  Var_05    CAR  NAQ  CAC  CAB  -138.49  30.0  3
 HMW  Var_06    NAS  CAR  NAQ  CAC    -0.78  30.0  2
 HMW  Var_07    OAI  CAG  CAE  CAD    23.47  30.0  2
 HMW  Var_08    FBK  CBI  CAL  CAK  -148.17  30.0  3
 HMW  Var_09    H8   CAP  CAB  CAA   112.94  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
 HMW  chir_01  CBF  CBG  CBE  OBH  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
 HMW  plan-1  CAT  0.020
 HMW  plan-1  CAY  0.020
 HMW  plan-1  CBA  0.020
 HMW  plan-1  CBB  0.020
 HMW  plan-1  NAX  0.020
 HMW  plan-1  NAZ  0.020
 HMW  plan-1  H11  0.020
 HMW  plan-1  H12  0.020
 HMW  plan-1  H13  0.020
 HMW  plan-2  CAA  0.020
 HMW  plan-2  CAB  0.020
 HMW  plan-2  CAC  0.020
 HMW  plan-2  CAD  0.020
 HMW  plan-2  CAE  0.020
 HMW  plan-2  CAF  0.020
 HMW  plan-2  CAG  0.020
 HMW  plan-2  CAP  0.020
 HMW  plan-2  NAQ  0.020
 HMW  plan-2  H1   0.020
 HMW  plan-2  H2   0.020
 HMW  plan-2  H3   0.020
 HMW  plan-3  CAJ  0.020
 HMW  plan-3  CAK  0.020
 HMW  plan-3  CAL  0.020
 HMW  plan-3  CAM  0.020
 HMW  plan-3  CAN  0.020
 HMW  plan-3  CAO  0.020
 HMW  plan-3  CBI  0.020
 HMW  plan-3  NAH  0.020
 HMW  plan-3  H4   0.020
 HMW  plan-3  H5   0.020
 HMW  plan-3  H6   0.020
 HMW  plan-3  H7   0.020
 HMW  plan-4  CAR  0.020
 HMW  plan-4  CAT  0.020
 HMW  plan-4  CAV  0.020
 HMW  plan-4  NAQ  0.020
 HMW  plan-4  NAS  0.020
 HMW  plan-4  NAU  0.020
 HMW  plan-4  NAW  0.020
 HMW  plan-4  NAX  0.020
 HMW  plan-4  NBC  0.020
 HMW  plan-5  CAE  0.020
 HMW  plan-5  CAG  0.020
 HMW  plan-5  CAJ  0.020
 HMW  plan-5  NAH  0.020
 HMW  plan-5  OAI  0.020
 HMW  plan-5  H21  0.020

