# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 01:41:45 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: N-(3-fluoro-4-{[2-({3-[(methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[S](=O)(=O)Cc1cccc(Nc2nccc(Oc3ccc(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3F)n2)c1
#
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
 DWF  DWF  N-(3-fluoro-4-{[2-({3-[(methylsulfonyl)methyl]phenyl}amino)pyrimidin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide  ligand  67  42  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_DWF
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
 DWF  C4   C  CR6   0   0.554   -1.7407  -2.5720  -0.9232
 DWF  C5   C  CR16  0  -0.441   -2.6520  -3.6158  -1.0938
 DWF  C6   C  CR16  0   0.013   -3.9724  -3.2374  -1.0279
 DWF  N1   N  N     0  -0.482   -4.3733  -1.9850  -0.8150
 DWF  N3   N  N     0  -0.501   -2.0977  -1.3340  -0.7140
 DWF  CAA  C  CH3   0  -0.795  -10.7615  -0.9192   0.9628
 DWF  SBP  S  S     0   1.201   -9.1868  -0.1371   1.2277
 DWF  OAD  O  OS    0  -0.680   -9.3911   1.0713   2.0262
 DWF  OAE  O  OS    0  -0.678   -8.2426  -1.1357   1.7276
 DWF  CBG  C  CR6   0   0.131   -7.3453   1.0371  -0.3451
 DWF  CAS  C  CR16  0  -0.338   -6.1861   0.2714  -0.4328
 DWF  CAJ  C  CR16  0  -0.304   -7.2779   2.4103  -0.1496
 DWF  CAH  C  CR16  0  -0.234   -6.0335   3.0177  -0.0564
 DWF  CAK  C  CR16  0  -0.356   -4.8760   2.2684  -0.1512
 DWF  CBJ  C  CR6   0   0.378   -4.9355   0.8834  -0.3467
 DWF  C2   C  CR6   0   0.619   -3.4139  -1.0847  -0.6642
 DWF  OBC  O  O2    0  -0.499   -0.4341  -2.8739  -0.9919
 DWF  CBN  C  CR6   0   0.194    0.4855  -1.8723  -0.8063
 DWF  CBK  C  CR6   0   0.529    0.7651  -1.3978   0.4648
 DWF  FAG  F  F     0  -0.300    0.0795  -1.8880   1.5005
 DWF  CAT  C  CR16  0  -0.517    1.7264  -0.4396   0.6808
 DWF  CAR  C  CR16  0  -0.299    1.1967  -1.3626  -1.8732
 DWF  CAQ  C  CR16  0  -0.322    2.1789  -0.3994  -1.6861
 DWF  CBI  C  CR6   0   0.398    2.4461   0.0716  -0.4018
 DWF  NBA  N  NH1   0  -0.743    3.4215   1.0282  -0.1004
 DWF  CBE  C  C     0   0.488    4.1230   1.8299  -0.9449
 DWF  OAC  O  O     0  -0.421    4.0191   1.8132  -2.1542
 DWF  CBO  C  CT    0  -0.328    5.0939   2.7369  -0.2310
 DWF  CAU  C  CH2   0  -0.450    5.0644   4.1842  -0.6321
 DWF  CAV  C  CH2   0  -0.455    4.5362   3.7952   0.6987
 DWF  CBD  C  C     0   0.624    6.4410   2.1854   0.1536
 DWF  OAB  O  O     0  -0.462    7.3257   2.9281   0.5373
 DWF  NAZ  N  NH1   0  -0.773    6.5788   0.8414   0.0526
 DWF  CBH  C  CR6   0   0.377    7.6984   0.0467   0.3370
 DWF  CAO  C  CR16  0  -0.341    7.5169  -1.3348   0.2423
 DWF  CAM  C  CR16  0  -0.397    8.5559  -2.2134   0.4916
 DWF  CBF  C  CR6   0   0.512    9.7897  -1.6992   0.8391
 DWF  FAF  F  F     0  -0.317   10.8059  -2.5437   1.0841
 DWF  CAN  C  CR16  0  -0.400   10.0005  -0.3405   0.9383
 DWF  CAP  C  CR16  0  -0.295    8.9555   0.5393   0.6873
 DWF  H1   H  HCR6  0   0.287   -2.3464  -4.6365  -1.2667
 DWF  H2   H  HCR6  0   0.280   -4.7567  -3.9748  -1.1517
 DWF  H3   H  HCH3  0   0.295  -11.4508  -0.2044   0.5192
 DWF  H4   H  HCH3  0   0.295  -10.6339  -1.7811   0.3120
 DWF  H5   H  HCH3  0   0.312  -11.1321  -1.2382   1.9360
 DWF  H6   H  HCH2  0   0.323   -8.6426  -0.5511  -1.0352
 DWF  H7   H  HCH2  0   0.324   -9.4541   1.0117  -0.8194
 DWF  H8   H  HCR6  0   0.288   -6.2593  -0.7940  -0.5790
 DWF  H9   H  HCR6  0   0.255   -8.1817   3.0013  -0.0840
 DWF  H10  H  HCR6  0   0.262   -5.9613   4.0873   0.0890
 DWF  H11  H  HCR6  0   0.272   -3.9127   2.7597  -0.0797
 DWF  H12  H  HNH1  0   0.412   -2.9000   0.8063  -0.3420
 DWF  H13  H  HCR6  0   0.303    1.9136  -0.0932   1.6898
 DWF  H14  H  HCR6  0   0.288    0.9907  -1.7274  -2.8711
 DWF  H15  H  HCR6  0   0.293    2.7182  -0.0316  -2.5421
 DWF  H16  H  HNH1  0   0.433    3.5425   1.2189   0.8844
 DWF  H17  H  HCH2  0   0.276    6.0103   4.7053  -0.6840
 DWF  H18  H  HCH2  0   0.277    4.3544   4.4551  -1.4024
 DWF  H19  H  HCH2  0   0.278    3.4639   3.8039   0.8490
 DWF  H20  H  HCH2  0   0.278    5.1183   4.0292   1.5803
 DWF  H21  H  HNH1  0   0.417    5.7621   0.3080  -0.2018
 DWF  H22  H  HCR6  0   0.280    6.5497  -1.7371  -0.0348
 DWF  H23  H  HCR6  0   0.286    8.4006  -3.2811   0.4144
 DWF  H24  H  HCR6  0   0.284   10.9744   0.0442   1.2111
 DWF  H25  H  HCR6  0   0.292    9.1382   1.5972   0.7696
 DWF  NBB  N  NH1   0  -0.771   -3.7164   0.2208  -0.4387
 DWF  CAW  C  CH2   0  -0.708   -8.6743   0.3558  -0.4301

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
 DWF  FAG  CBK  single    1.335  0.020  1.335
 DWF  CBK  CAT  aromatic  1.374  0.020  1.374
 DWF  CBK  CBN  aromatic  1.385  0.020  1.385
 DWF  OBC  C4   single    1.343  0.020  1.343
 DWF  OBC  CBN  single    1.372  0.020  1.372
 DWF  CAT  CBI  aromatic  1.397  0.020  1.397
 DWF  N3   C4   aromatic  1.305  0.020  1.305
 DWF  N3   C2   aromatic  1.340  0.020  1.340
 DWF  C4   C5   aromatic  1.396  0.020  1.396
 DWF  OAC  CBE  double    1.214  0.020  1.214
 DWF  NBB  C2   single    1.359  0.020  1.359
 DWF  NBB  CBJ  single    1.391  0.020  1.391
 DWF  CAK  CBJ  aromatic  1.400  0.020  1.400
 DWF  CAK  CAH  aromatic  1.382  0.020  1.382
 DWF  C2   N1   aromatic  1.324  0.020  1.324
 DWF  CBJ  CAS  aromatic  1.395  0.020  1.395
 DWF  CAH  CAJ  aromatic  1.388  0.020  1.388
 DWF  C5   C6   aromatic  1.375  0.020  1.375
 DWF  CAJ  CBG  aromatic  1.389  0.020  1.389
 DWF  CAS  CBG  aromatic  1.392  0.020  1.392
 DWF  CBG  CAW  single    1.496  0.020  1.496
 DWF  CBN  CAR  aromatic  1.380  0.020  1.380
 DWF  CAW  SBP  single    1.804  0.020  1.804
 DWF  N1   C6   aromatic  1.332  0.020  1.332
 DWF  CBE  NBA  single    1.359  0.020  1.359
 DWF  CBE  CBO  single    1.508  0.020  1.508
 DWF  CBI  NBA  single    1.399  0.020  1.399
 DWF  CBI  CAQ  aromatic  1.394  0.020  1.394
 DWF  CAU  CAV  single    1.484  0.020  1.484
 DWF  CAU  CBO  single    1.502  0.020  1.502
 DWF  CAR  CAQ  aromatic  1.388  0.020  1.388
 DWF  CAV  CBO  single    1.515  0.020  1.515
 DWF  SBP  OAD  double    1.463  0.020  1.463
 DWF  SBP  CAA  single    1.778  0.020  1.778
 DWF  SBP  OAE  double    1.462  0.020  1.462
 DWF  CBO  CBD  single    1.506  0.020  1.506
 DWF  CBD  OAB  double    1.217  0.020  1.217
 DWF  CBD  NAZ  single    1.355  0.020  1.355
 DWF  NAZ  CBH  single    1.402  0.020  1.402
 DWF  CBH  CAO  aromatic  1.397  0.020  1.397
 DWF  CBH  CAP  aromatic  1.395  0.020  1.395
 DWF  CAO  CAM  aromatic  1.383  0.020  1.383
 DWF  CAP  CAN  aromatic  1.389  0.020  1.389
 DWF  CAM  CBF  aromatic  1.381  0.020  1.381
 DWF  CAN  CBF  aromatic  1.379  0.020  1.379
 DWF  CBF  FAF  single    1.344  0.020  1.344
 DWF  C5   H1   single    0.930  0.020  1.080
 DWF  C6   H2   single    0.930  0.020  1.080
 DWF  CAA  H3   single    0.970  0.020  1.090
 DWF  CAA  H4   single    0.970  0.020  1.090
 DWF  CAA  H5   single    0.970  0.020  1.090
 DWF  CAW  H6   single    0.970  0.020  1.090
 DWF  CAW  H7   single    0.970  0.020  1.090
 DWF  CAS  H8   single    0.930  0.020  1.080
 DWF  CAJ  H9   single    0.930  0.020  1.080
 DWF  CAH  H10  single    0.930  0.020  1.080
 DWF  CAK  H11  single    0.930  0.020  1.080
 DWF  NBB  H12  single    0.860  0.020  1.020
 DWF  CAT  H13  single    0.930  0.020  1.080
 DWF  CAR  H14  single    0.930  0.020  1.080
 DWF  CAQ  H15  single    0.930  0.020  1.080
 DWF  NBA  H16  single    0.860  0.020  1.020
 DWF  CAU  H17  single    0.970  0.020  1.090
 DWF  CAU  H18  single    0.970  0.020  1.090
 DWF  CAV  H19  single    0.970  0.020  1.090
 DWF  CAV  H20  single    0.970  0.020  1.090
 DWF  NAZ  H21  single    0.860  0.020  1.020
 DWF  CAO  H22  single    0.930  0.020  1.080
 DWF  CAM  H23  single    0.930  0.020  1.080
 DWF  CAN  H24  single    0.930  0.020  1.080
 DWF  CAP  H25  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
 DWF  OBC  C4   N3   119.18  3.000
 DWF  N3   C4   C5   123.38  3.000
 DWF  OBC  C4   C5   117.44  3.000
 DWF  H1   C5   C6   122.66  3.000
 DWF  H1   C5   C4   122.81  3.000
 DWF  C6   C5   C4   114.53  3.000
 DWF  H2   C6   N1   116.11  3.000
 DWF  H2   C6   C5   120.15  3.000
 DWF  N1   C6   C5   123.73  3.000
 DWF  C2   N1   C6   116.06  3.000
 DWF  C2   N3   C4   116.80  3.000
 DWF  H5   CAA  H4   110.03  3.000
 DWF  H5   CAA  H3   109.96  3.000
 DWF  H4   CAA  H3   110.56  3.000
 DWF  H5   CAA  SBP  107.28  3.000
 DWF  H4   CAA  SBP  109.50  3.000
 DWF  H3   CAA  SBP  109.45  3.000
 DWF  CAW  SBP  OAE  108.50  3.000
 DWF  OAE  SBP  OAD  117.89  3.000
 DWF  CAW  SBP  OAD  108.40  3.000
 DWF  OAE  SBP  CAA  108.80  3.000
 DWF  OAD  SBP  CAA  108.73  3.000
 DWF  CAW  SBP  CAA  103.59  3.000
 DWF  CAJ  CBG  CAS  120.83  3.000
 DWF  CAS  CBG  CAW  119.06  3.000
 DWF  CAJ  CBG  CAW  120.10  3.000
 DWF  H8   CAS  CBJ  120.19  3.000
 DWF  H8   CAS  CBG  119.72  3.000
 DWF  CBJ  CAS  CBG  120.09  3.000
 DWF  H9   CAJ  CAH  120.39  3.000
 DWF  H9   CAJ  CBG  120.55  3.000
 DWF  CAH  CAJ  CBG  119.06  3.000
 DWF  H10  CAH  CAK  119.29  3.000
 DWF  H10  CAH  CAJ  120.10  3.000
 DWF  CAK  CAH  CAJ  120.60  3.000
 DWF  H11  CAK  CBJ  119.70  3.000
 DWF  H11  CAK  CAH  119.62  3.000
 DWF  CBJ  CAK  CAH  120.68  3.000
 DWF  NBB  CBJ  CAK  116.32  3.000
 DWF  CAK  CBJ  CAS  118.73  3.000
 DWF  NBB  CBJ  CAS  124.95  3.000
 DWF  NBB  C2   N3   113.79  3.000
 DWF  NBB  C2   N1   120.71  3.000
 DWF  N3   C2   N1   125.50  3.000
 DWF  CBN  OBC  C4   118.75  3.000
 DWF  CAR  CBN  CBK  118.61  3.000
 DWF  CAR  CBN  OBC  120.69  3.000
 DWF  CBK  CBN  OBC  120.62  3.000
 DWF  CAT  CBK  FAG  119.54  3.000
 DWF  CAT  CBK  CBN  121.62  3.000
 DWF  FAG  CBK  CBN  118.84  3.000
 DWF  H13  CAT  CBI  121.06  3.000
 DWF  H13  CAT  CBK  119.36  3.000
 DWF  CBI  CAT  CBK  119.58  3.000
 DWF  H14  CAR  CAQ  119.52  3.000
 DWF  H14  CAR  CBN  119.36  3.000
 DWF  CAQ  CAR  CBN  121.11  3.000
 DWF  H15  CAQ  CBI  121.41  3.000
 DWF  H15  CAQ  CAR  118.97  3.000
 DWF  CBI  CAQ  CAR  119.62  3.000
 DWF  NBA  CBI  CAQ  124.28  3.000
 DWF  CAQ  CBI  CAT  119.45  3.000
 DWF  NBA  CBI  CAT  116.26  3.000
 DWF  H16  NBA  CBE  115.62  3.000
 DWF  H16  NBA  CBI  115.00  3.000
 DWF  CBE  NBA  CBI  128.99  3.000
 DWF  CBO  CBE  OAC  122.34  3.000
 DWF  CBO  CBE  NBA  113.12  3.000
 DWF  OAC  CBE  NBA  124.52  3.000
 DWF  CBD  CBO  CAV  115.37  3.000
 DWF  CBD  CBO  CAU  116.02  3.000
 DWF  CAV  CBO  CAU   58.91  3.000
 DWF  CBD  CBO  CBE  118.46  3.000
 DWF  CAV  CBO  CBE  118.27  3.000
 DWF  CAU  CBO  CBE  116.12  3.000
 DWF  H18  CAU  H17  114.78  3.000
 DWF  H18  CAU  CAV  118.07  3.000
 DWF  H17  CAU  CAV  118.74  3.000
 DWF  H18  CAU  CBO  116.37  3.000
 DWF  H17  CAU  CBO  117.38  3.000
 DWF  CAV  CAU  CBO   60.98  3.000
 DWF  H20  CAV  H19  114.70  3.000
 DWF  H20  CAV  CAU  118.85  3.000
 DWF  H19  CAV  CAU  118.36  3.000
 DWF  H20  CAV  CBO  116.93  3.000
 DWF  H19  CAV  CBO  117.08  3.000
 DWF  CAU  CAV  CBO   60.11  3.000
 DWF  NAZ  CBD  OAB  123.70  3.000
 DWF  NAZ  CBD  CBO  115.81  3.000
 DWF  OAB  CBD  CBO  120.49  3.000
 DWF  H21  NAZ  CBH  113.47  3.000
 DWF  H21  NAZ  CBD  117.47  3.000
 DWF  CBH  NAZ  CBD  128.93  3.000
 DWF  CAP  CBH  CAO  118.92  3.000
 DWF  CAP  CBH  NAZ  124.78  3.000
 DWF  CAO  CBH  NAZ  116.30  3.000
 DWF  H22  CAO  CAM  118.73  3.000
 DWF  H22  CAO  CBH  120.04  3.000
 DWF  CAM  CAO  CBH  121.23  3.000
 DWF  H23  CAM  CBF  120.90  3.000
 DWF  H23  CAM  CAO  120.42  3.000
 DWF  CBF  CAM  CAO  118.68  3.000
 DWF  CAN  CBF  FAF  119.38  3.000
 DWF  FAF  CBF  CAM  119.18  3.000
 DWF  CAN  CBF  CAM  121.44  3.000
 DWF  H24  CAN  CAP  119.83  3.000
 DWF  H24  CAN  CBF  120.41  3.000
 DWF  CAP  CAN  CBF  119.76  3.000
 DWF  H25  CAP  CAN  118.75  3.000
 DWF  H25  CAP  CBH  121.27  3.000
 DWF  CAN  CAP  CBH  119.98  3.000
 DWF  H12  NBB  C2   113.15  3.000
 DWF  H12  NBB  CBJ  115.24  3.000
 DWF  C2   NBB  CBJ  131.60  3.000
 DWF  H7   CAW  H6   108.83  3.000
 DWF  H7   CAW  CBG  112.43  3.000
 DWF  H6   CAW  CBG  112.61  3.000
 DWF  H7   CAW  SBP  106.81  3.000
 DWF  H6   CAW  SBP  106.91  3.000
 DWF  CBG  CAW  SBP  108.95  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
 DWF  CONST_01  N1   C2   N3   C4      0.00   0.0  0
 DWF  CONST_02  N1   C6   C5   C4      0.00   0.0  0
 DWF  CONST_03  C2   N3   C4   C5      0.00   0.0  0
 DWF  CONST_04  C2   N1   C6   C5      0.00   0.0  0
 DWF  CONST_05  N3   C4   C5   C6      0.00   0.0  0
 DWF  CONST_06  N3   C2   N1   C6      0.00   0.0  0
 DWF  CONST_07  CAK  CAH  CAJ  CBG     0.00   0.0  0
 DWF  CONST_08  CAK  CBJ  CAS  CBG     0.00   0.0  0
 DWF  CONST_09  CAH  CAK  CBJ  CAS     0.00   0.0  0
 DWF  CONST_10  CAH  CAJ  CBG  CAS     0.00   0.0  0
 DWF  CONST_11  CBJ  CAK  CAH  CAJ     0.00   0.0  0
 DWF  CONST_12  CBJ  CAS  CBG  CAJ     0.00   0.0  0
 DWF  CONST_13  CBI  CAT  CBK  CBN     0.00   0.0  0
 DWF  CONST_14  CBI  CAQ  CAR  CBN     0.00   0.0  0
 DWF  CONST_15  CAQ  CBI  CAT  CBK     0.00   0.0  0
 DWF  CONST_16  CAQ  CAR  CBN  CBK     0.00   0.0  0
 DWF  CONST_17  CAR  CBN  CBK  CAT     0.00   0.0  0
 DWF  CONST_18  CAR  CAQ  CBI  CAT     0.00   0.0  0
 DWF  CONST_19  CBF  CAM  CAO  CBH     0.00   0.0  0
 DWF  CONST_20  CBF  CAN  CAP  CBH     0.00   0.0  0
 DWF  CONST_21  CAN  CAP  CBH  CAO     0.00   0.0  0
 DWF  CONST_22  CAN  CBF  CAM  CAO     0.00   0.0  0
 DWF  CONST_23  CAP  CBH  CAO  CAM     0.00   0.0  0
 DWF  CONST_24  CAP  CAN  CBF  CAM     0.00   0.0  0
 DWF  CONST_25  NBB  C2   N3   C4    180.00   0.0  0
 DWF  CONST_26  OBC  C4   C5   C6    180.00   0.0  0
 DWF  CONST_27  NBB  C2   N1   C6    180.00   0.0  0
 DWF  CONST_28  CAH  CAJ  CBG  CAW   180.00   0.0  0
 DWF  CONST_29  CBJ  CAS  CBG  CAW   180.00   0.0  0
 DWF  CONST_30  NBB  CBJ  CAS  CBG   180.00   0.0  0
 DWF  CONST_31  NBB  CBJ  CAK  CAH   180.00   0.0  0
 DWF  CONST_32  OBC  C4   N3   C2    180.00   0.0  0
 DWF  CONST_33  CAT  CBK  CBN  OBC   180.00   0.0  0
 DWF  CONST_34  CAQ  CAR  CBN  OBC   180.00   0.0  0
 DWF  CONST_35  NBA  CBI  CAT  CBK   180.00   0.0  0
 DWF  CONST_36  CBI  CAT  CBK  FAG   180.00   0.0  0
 DWF  CONST_37  CAR  CBN  CBK  FAG   180.00   0.0  0
 DWF  CONST_38  NBA  CBI  CAQ  CAR   180.00   0.0  0
 DWF  CONST_39  CAM  CAO  CBH  NAZ   180.00   0.0  0
 DWF  CONST_40  CAN  CAP  CBH  NAZ   180.00   0.0  0
 DWF  CONST_41  FAF  CBF  CAM  CAO   180.00   0.0  0
 DWF  CONST_42  CAP  CAN  CBF  FAF   180.00   0.0  0
 DWF  CONST_43  H2   C6   C5   C4    180.00   0.0  0
 DWF  CONST_44  H1   C5   C6   N1    180.00   0.0  0
 DWF  CONST_45  H10  CAH  CAJ  CBG   180.00   0.0  0
 DWF  CONST_46  H11  CAK  CBJ  CAS   180.00   0.0  0
 DWF  CONST_47  H9   CAJ  CBG  CAS   180.00   0.0  0
 DWF  CONST_48  H8   CAS  CBG  CAJ   180.00   0.0  0
 DWF  CONST_49  H13  CAT  CBK  CBN   180.00   0.0  0
 DWF  CONST_50  H15  CAQ  CAR  CBN   180.00   0.0  0
 DWF  CONST_51  H14  CAR  CBN  CBK   180.00   0.0  0
 DWF  CONST_52  H23  CAM  CAO  CBH   180.00   0.0  0
 DWF  CONST_53  H24  CAN  CAP  CBH   180.00   0.0  0
 DWF  CONST_54  H25  CAP  CBH  CAO   180.00   0.0  0
 DWF  CONST_55  H22  CAO  CAM  CBF   180.00   0.0  0
 DWF  CONST_56  CBO  CBE  NBA  CBI   180.00   0.0  0
 DWF  CONST_57  CBH  NAZ  CBD  CBO   180.00   0.0  0
 DWF  CONST_58  CBE  NBA  CBI  CAT   180.00   0.0  0
 DWF  CONST_59  CBE  NBA  CBI  CAQ     0.00   0.0  0
 DWF  CONST_60  CAO  CBH  NAZ  CBD   180.00   0.0  0
 DWF  CONST_61  CAP  CBH  NAZ  CBD     0.00   0.0  0
 DWF  CONST_62  H16  NBA  CBI  CAT     0.00   0.0  0
 DWF  CONST_63  H21  NAZ  CBH  CAO     0.00   0.0  0
 DWF  CONST_64  OAC  CBE  NBA  CBI     0.00   0.0  0
 DWF  CONST_65  CBH  NAZ  CBD  OAB     0.00   0.0  0
 DWF  Var_01    CBK  CBN  OBC  C4     76.78  30.0  2
 DWF  Var_02    CBJ  NBB  C2   N1     -1.45  30.0  1
 DWF  Var_03    C2   NBB  CBJ  CAS     2.41  30.0  2
 DWF  Var_04    CAV  CAU  CBO  CBE   108.67  30.0  1
 DWF  Var_05    H19  CAV  CAU  CBO  -106.65  30.0  1
 DWF  Var_06    CAJ  CBG  CAW  SBP   -89.43  30.0  2
 DWF  Var_07    CAU  CBO  CBE  NBA  -131.87  30.0  3
 DWF  Var_08    OAB  CBD  CBO  CAU    23.15  30.0  3
 DWF  Var_09    CBG  CAW  SBP  CAA   179.92  30.0  2
 DWF  Var_10    H3   CAA  SBP  OAD    54.73  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
 DWF  chir_01  CBO  CAU  CAV  CBD  both

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
 DWF  plan-1  C4   0.020
 DWF  plan-1  C5   0.020
 DWF  plan-1  C6   0.020
 DWF  plan-1  N1   0.020
 DWF  plan-1  N3   0.020
 DWF  plan-1  C2   0.020
 DWF  plan-1  OBC  0.020
 DWF  plan-1  H1   0.020
 DWF  plan-1  H2   0.020
 DWF  plan-1  NBB  0.020
 DWF  plan-2  CBG  0.020
 DWF  plan-2  CAS  0.020
 DWF  plan-2  CAJ  0.020
 DWF  plan-2  CAH  0.020
 DWF  plan-2  CAK  0.020
 DWF  plan-2  CBJ  0.020
 DWF  plan-2  H8   0.020
 DWF  plan-2  H9   0.020
 DWF  plan-2  H10  0.020
 DWF  plan-2  H11  0.020
 DWF  plan-2  NBB  0.020
 DWF  plan-2  CAW  0.020
 DWF  plan-3  OBC  0.020
 DWF  plan-3  CBN  0.020
 DWF  plan-3  CBK  0.020
 DWF  plan-3  FAG  0.020
 DWF  plan-3  CAT  0.020
 DWF  plan-3  CAR  0.020
 DWF  plan-3  CAQ  0.020
 DWF  plan-3  CBI  0.020
 DWF  plan-3  NBA  0.020
 DWF  plan-3  H13  0.020
 DWF  plan-3  H14  0.020
 DWF  plan-3  H15  0.020
 DWF  plan-4  NAZ  0.020
 DWF  plan-4  CBH  0.020
 DWF  plan-4  CAO  0.020
 DWF  plan-4  CAM  0.020
 DWF  plan-4  CBF  0.020
 DWF  plan-4  FAF  0.020
 DWF  plan-4  CAN  0.020
 DWF  plan-4  CAP  0.020
 DWF  plan-4  H22  0.020
 DWF  plan-4  H23  0.020
 DWF  plan-4  H24  0.020
 DWF  plan-4  H25  0.020
 DWF  plan-5  CBO  0.020
 DWF  plan-5  CBD  0.020
 DWF  plan-5  OAB  0.020
 DWF  plan-5  NAZ  0.020
 DWF  plan-5  CBH  0.020
 DWF  plan-5  H21  0.020
 DWF  plan-6  CBI  0.020
 DWF  plan-6  NBA  0.020
 DWF  plan-6  CBE  0.020
 DWF  plan-6  OAC  0.020
 DWF  plan-6  CBO  0.020
 DWF  plan-6  H16  0.020

