# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 16:52:57 2022
#   Inital geometry file: a 158 line input string
#   Ligand name: 2-[(1~{R},5~{S})-3-[[5-cyclopropyl-3-[2-(trifluoromethyloxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoranyl-1,3-benzothiazole-6-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(F)c2nc(sc2c1)N3[C@@H]4CC[C@H]3C[C@H](C4)OCc5c(onc5c6ccccc6OC(F)(F)F)C7CC7
#
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
 GWF  GWF  '2-[(1~{R},5~{S})-3-[[5-cyclopropyl-3-[2-(trifluoromethyloxy)phenyl]-1,2-oxazol-4-yl]methoxy]-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoranyl-1,3-benzothiazole-6-carboxylic acid'  ligand  66  42  .  2022-08-10  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_GWF
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
 GWF  CAA  C  C      0  -0.114  23.0130   -9.5293  -44.7797
 GWF  CAB  C  C1     0  -0.475  22.6481  -10.6742  -45.4974
 GWF  CAC  C  C      0   0.498  21.6508  -11.5018  -45.0383
 GWF  CAD  C  CR5    0   0.213  20.9678  -11.2354  -43.8552
 GWF  CAE  C  CR5    0  -0.223  21.3618  -10.0892  -43.1481
 GWF  CAF  C  C1     0  -0.351  22.3631   -9.2389  -43.5849
 GWF  CAG  C  C      0   0.408  24.1050   -8.6056  -45.3138
 GWF  CAL  C  CR5    0   0.314  19.5254  -11.4266  -42.2167
 GWF  CAP  C  CH2    0  -0.438  16.6379  -11.7234  -40.1235
 GWF  CAQ  C  CH1    0  -0.162  18.1561  -11.5020  -40.1329
 GWF  CAR  C  CH2    0  -0.436  18.9310  -12.4443  -39.2058
 GWF  CAS  C  CH1    0   0.033  18.6543  -13.9272  -39.4770
 GWF  CAT  C  CH2    0  -0.468  18.5478  -14.2101  -40.9839
 GWF  CAU  C  CH1    0  -0.129  17.7976  -13.1200  -41.7504
 GWF  CAX  C  CR5    0  -0.204  16.2170  -15.9418  -37.6511
 GWF  CAY  C  CR5    0   0.500  16.3437  -16.5651  -36.4477
 GWF  CBB  C  CR5    0   0.241  14.8491  -15.5541  -37.6694
 GWF  CBC  C  CH1    0  -0.425  17.4804  -17.1922  -35.7789
 GWF  CBD  C  CH2    0  -0.466  17.2989  -18.4283  -34.9338
 GWF  CBE  C  CH2    0  -0.466  17.6270  -17.1329  -34.2791
 GWF  CBF  C  CR6    0  -0.022  14.1260  -14.7728  -38.6860
 GWF  CBG  C  CR6    0   0.295  13.8376  -15.2969  -39.9402
 GWF  CBH  C  CR16   0  -0.289  13.1657  -14.5606  -40.9001
 GWF  CBI  C  CR16   0  -0.247  12.7578  -13.2702  -40.5933
 GWF  CBJ  C  CR16   0  -0.238  13.0272  -12.7279  -39.3455
 GWF  CBK  C  CR16   0  -0.281  13.7105  -13.4760  -38.3996
 GWF  CBM  C  CT     0   1.079  13.4293  -17.5779  -40.3434
 GWF  FAJ  F  F      0  -0.315  21.3110  -12.5971  -45.7412
 GWF  FBN  F  F      0  -0.297  12.4972  -17.5647  -39.3931
 GWF  FBO  F  F      0  -0.274  14.1038  -18.7135  -40.2661
 GWF  FBP  F  F      0  -0.297  12.7929  -17.5611  -41.5173
 GWF  NAK  N  N      0  -0.483  19.9502  -11.9729  -43.3170
 GWF  NAN  N  NT     0  -0.461  18.4811  -11.8543  -41.5093
 GWF  NBA  N  N      0  -0.161  14.2332  -15.9161  -36.5820
 GWF  OAH  O  O      0  -0.584  24.6323   -8.9377  -46.3922
 GWF  OAI  O  OC    -1  -0.586  24.3654   -7.6013  -44.6244
 GWF  OAV  O  O2     0  -0.484  17.4963  -14.2924  -38.7437
 GWF  OAZ  O  O      0  -0.352  15.1645  -16.5570  -35.8220
 GWF  OBL  O  O2     0  -0.522  14.3073  -16.5721  -40.2194
 GWF  SAM  S  S2     0   0.170  20.3828   -9.9634  -41.7118
 GWF  H1   H  H      0   0.263  23.1519  -10.9097  -46.4257
 GWF  H2   H  H      0   0.256  22.6376   -8.3582  -43.0204
 GWF  H3   H  HCH2   0   0.244  15.7675  -12.4247  -41.9935
 GWF  H4   H  HCH2   0   0.258  15.9149  -13.6971  -40.7986
 GWF  H5   H  HCH2   0   0.247  16.1331  -10.7978  -40.4009
 GWF  H6   H  HCH2   0   0.249  16.2732  -12.0093  -39.1397
 GWF  H7   H  HCH1   0   0.273  18.4165  -10.4636  -39.9175
 GWF  H8   H  HCH2   0   0.246  19.9997  -12.2595  -39.3465
 GWF  H9   H  HCH2   0   0.253  18.7114  -12.2159  -38.1607
 GWF  H10  H  HCH1   0   0.229  19.5026  -14.5085  -39.0871
 GWF  H11  H  HCH2   0   0.259  18.0906  -15.1838  -41.1738
 GWF  H12  H  HCH2   0   0.249  19.5615  -14.2771  -41.3896
 GWF  H13  H  HCH1   0   0.268  17.7829  -13.3483  -42.8150
 GWF  H14  H  HCH2   0   0.227  16.9323  -16.0765  -39.6473
 GWF  H15  H  HCH2   0   0.227  18.1782  -16.2209  -38.4186
 GWF  H16  H  HCH1   0   0.289  18.3972  -17.1358  -36.3522
 GWF  H17  H  HCH2   0   0.263  16.2975  -18.8226  -34.8198
 GWF  H18  H  HCH2   0   0.268  18.0718  -19.1814  -35.0077
 GWF  H19  H  HCH2   0   0.268  18.6283  -16.9850  -33.8971
 GWF  H20  H  HCH2   0   0.263  16.8530  -16.6327  -33.7117
 GWF  H21  H  HCR6   0   0.285  12.9741  -14.9714  -41.8819
 GWF  H22  H  HCR6   0   0.273  12.2339  -12.6883  -41.3394
 GWF  H23  H  HCR6   0   0.269  12.7135  -11.7199  -39.1102
 GWF  H24  H  HCR6   0   0.271  13.9339  -13.0532  -37.4289
 GWF  CAW  C  CH2    0  -0.253  17.2587  -15.6799  -38.6796
 GWF  CAO  C  CH2    0  -0.447  16.4015  -12.8093  -41.1947

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
 GWF  OAH  CAG  deloc     1.245  0.020  1.245
 GWF  FAJ  CAC  single    1.345  0.020  1.345
 GWF  CAB  CAC  aromatic  1.375  0.020  1.375
 GWF  CAB  CAA  aromatic  1.400  0.020  1.400
 GWF  CAG  CAA  single    1.527  0.020  1.527
 GWF  CAG  OAI  deloc     1.246  0.020  1.246
 GWF  CAC  CAD  aromatic  1.392  0.020  1.392
 GWF  CAA  CAF  aromatic  1.391  0.020  1.391
 GWF  CAD  NAK  aromatic  1.367  0.020  1.367
 GWF  CAD  CAE  aromatic  1.403  0.020  1.403
 GWF  CAF  CAE  aromatic  1.384  0.020  1.384
 GWF  NAK  CAL  aromatic  1.300  0.020  1.300
 GWF  CAE  SAM  aromatic  1.743  0.020  1.743
 GWF  CAL  SAM  aromatic  1.769  0.020  1.769
 GWF  CAL  NAN  single    1.332  0.020  1.332
 GWF  CAU  NAN  single    1.459  0.020  1.459
 GWF  CAU  CAO  single    1.534  0.020  1.534
 GWF  CAU  CAT  single    1.529  0.020  1.529
 GWF  NAN  CAQ  single    1.457  0.020  1.457
 GWF  CAO  CAP  single    1.544  0.020  1.544
 GWF  FBP  CBM  single    1.335  0.020  1.335
 GWF  CAP  CAQ  single    1.534  0.020  1.534
 GWF  CAT  CAS  single    1.537  0.020  1.537
 GWF  CAQ  CAR  single    1.532  0.020  1.532
 GWF  CBH  CBI  aromatic  1.388  0.020  1.388
 GWF  CBH  CBG  aromatic  1.384  0.020  1.384
 GWF  CBM  FBO  single    1.323  0.020  1.323
 GWF  CBM  OBL  single    1.341  0.020  1.341
 GWF  CBM  FBN  single    1.331  0.020  1.331
 GWF  CBI  CBJ  aromatic  1.387  0.020  1.387
 GWF  OBL  CBG  single    1.387  0.020  1.387
 GWF  CAS  CAR  single    1.533  0.020  1.533
 GWF  CAS  OAV  single    1.418  0.020  1.418
 GWF  CBG  CBF  aromatic  1.390  0.020  1.390
 GWF  OAV  CAW  single    1.409  0.020  1.409
 GWF  CBJ  CBK  aromatic  1.386  0.020  1.386
 GWF  CAW  CAX  single    1.487  0.020  1.487
 GWF  CBF  CBK  aromatic  1.391  0.020  1.391
 GWF  CBF  CBB  single    1.472  0.020  1.472
 GWF  CAX  CBB  aromatic  1.422  0.020  1.422
 GWF  CAX  CAY  aromatic  1.361  0.020  1.361
 GWF  CBB  NBA  aromatic  1.301  0.020  1.301
 GWF  CAY  CBC  single    1.460  0.020  1.460
 GWF  CAY  OAZ  aromatic  1.335  0.020  1.335
 GWF  NBA  OAZ  aromatic  1.362  0.020  1.362
 GWF  CBC  CBD  single    1.508  0.020  1.508
 GWF  CBC  CBE  single    1.508  0.020  1.508
 GWF  CBD  CBE  single    1.488  0.020  1.488
 GWF  CAB  H1   single    0.930  0.020  1.080
 GWF  CAF  H2   single    0.930  0.020  1.080
 GWF  CAO  H3   single    0.970  0.020  1.090
 GWF  CAO  H4   single    0.970  0.020  1.090
 GWF  CAP  H5   single    0.970  0.020  1.090
 GWF  CAP  H6   single    0.970  0.020  1.090
 GWF  CAQ  H7   single    0.970  0.020  1.090
 GWF  CAR  H8   single    0.970  0.020  1.090
 GWF  CAR  H9   single    0.970  0.020  1.090
 GWF  CAS  H10  single    0.970  0.020  1.090
 GWF  CAT  H11  single    0.970  0.020  1.090
 GWF  CAT  H12  single    0.970  0.020  1.090
 GWF  CAU  H13  single    0.970  0.020  1.090
 GWF  CAW  H14  single    0.970  0.020  1.090
 GWF  CAW  H15  single    0.970  0.020  1.090
 GWF  CBC  H16  single    0.970  0.020  1.090
 GWF  CBD  H17  single    0.970  0.020  1.090
 GWF  CBD  H18  single    0.970  0.020  1.090
 GWF  CBE  H19  single    0.970  0.020  1.090
 GWF  CBE  H20  single    0.970  0.020  1.090
 GWF  CBH  H21  single    0.930  0.020  1.080
 GWF  CBI  H22  single    0.930  0.020  1.080
 GWF  CBJ  H23  single    0.930  0.020  1.080
 GWF  CBK  H24  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
 GWF  CAG  CAA  CAF  120.56  3.000
 GWF  CAF  CAA  CAB  119.31  3.000
 GWF  CAG  CAA  CAB  120.13  3.000
 GWF  H1   CAB  CAC  119.55  3.000
 GWF  H1   CAB  CAA  119.77  3.000
 GWF  CAC  CAB  CAA  120.68  3.000
 GWF  FAJ  CAC  CAD  118.43  3.000
 GWF  CAD  CAC  CAB  121.64  3.000
 GWF  FAJ  CAC  CAB  119.93  3.000
 GWF  NAK  CAD  CAE  116.83  3.000
 GWF  CAE  CAD  CAC  116.54  3.000
 GWF  NAK  CAD  CAC  126.63  3.000
 GWF  SAM  CAE  CAF  128.47  3.000
 GWF  SAM  CAE  CAD  108.45  3.000
 GWF  CAF  CAE  CAD  123.08  3.000
 GWF  H2   CAF  CAE  121.27  3.000
 GWF  H2   CAF  CAA  119.99  3.000
 GWF  CAE  CAF  CAA  118.74  3.000
 GWF  OAI  CAG  OAH  127.28  3.000
 GWF  OAI  CAG  CAA  116.34  3.000
 GWF  OAH  CAG  CAA  116.38  3.000
 GWF  SAM  CAL  NAN  119.60  3.000
 GWF  NAN  CAL  NAK  124.81  3.000
 GWF  SAM  CAL  NAK  115.51  3.000
 GWF  H6   CAP  H5   107.35  3.000
 GWF  H6   CAP  CAQ  112.04  3.000
 GWF  H5   CAP  CAQ  109.52  3.000
 GWF  H6   CAP  CAO  113.05  3.000
 GWF  H5   CAP  CAO  110.48  3.000
 GWF  CAQ  CAP  CAO  104.41  3.000
 GWF  H7   CAQ  NAN  111.28  3.000
 GWF  H7   CAQ  CAR  110.17  3.000
 GWF  NAN  CAQ  CAR  108.06  3.000
 GWF  H7   CAQ  CAP  111.84  3.000
 GWF  CAR  CAQ  CAP  114.08  3.000
 GWF  NAN  CAQ  CAP  101.05  3.000
 GWF  H9   CAR  H8   106.51  3.000
 GWF  H9   CAR  CAS  109.60  3.000
 GWF  H8   CAR  CAS  108.49  3.000
 GWF  H9   CAR  CAQ  110.41  3.000
 GWF  H8   CAR  CAQ  108.20  3.000
 GWF  CAS  CAR  CAQ  113.37  3.000
 GWF  H10  CAS  OAV  108.09  3.000
 GWF  H10  CAS  CAT  107.68  3.000
 GWF  OAV  CAS  CAT  113.76  3.000
 GWF  H10  CAS  CAR  108.02  3.000
 GWF  OAV  CAS  CAR  107.76  3.000
 GWF  CAT  CAS  CAR  111.35  3.000
 GWF  H12  CAT  H11  105.59  3.000
 GWF  H12  CAT  CAU  108.20  3.000
 GWF  H11  CAT  CAU  110.06  3.000
 GWF  H12  CAT  CAS  108.10  3.000
 GWF  H11  CAT  CAS  111.31  3.000
 GWF  CAU  CAT  CAS  113.22  3.000
 GWF  H13  CAU  NAN  110.48  3.000
 GWF  H13  CAU  CAT  110.32  3.000
 GWF  NAN  CAU  CAT  107.81  3.000
 GWF  H13  CAU  CAO  112.59  3.000
 GWF  CAT  CAU  CAO  114.15  3.000
 GWF  NAN  CAU  CAO  101.00  3.000
 GWF  CBB  CAX  CAY  103.04  3.000
 GWF  CAY  CAX  CAW  128.83  3.000
 GWF  CBB  CAX  CAW  128.10  3.000
 GWF  OAZ  CAY  CBC  118.39  3.000
 GWF  OAZ  CAY  CAX  109.24  3.000
 GWF  CBC  CAY  CAX  132.37  3.000
 GWF  NBA  CBB  CBF  119.50  3.000
 GWF  NBA  CBB  CAX  111.65  3.000
 GWF  CBF  CBB  CAX  128.76  3.000
 GWF  H16  CBC  CBE  116.25  3.000
 GWF  H16  CBC  CBD  116.19  3.000
 GWF  CBE  CBC  CBD   59.12  3.000
 GWF  H16  CBC  CAY  113.21  3.000
 GWF  CBE  CBC  CAY  120.94  3.000
 GWF  CBD  CBC  CAY  120.99  3.000
 GWF  H18  CBD  H17  114.50  3.000
 GWF  H18  CBD  CBE  118.59  3.000
 GWF  H17  CBD  CBE  118.35  3.000
 GWF  H18  CBD  CBC  116.51  3.000
 GWF  H17  CBD  CBC  117.97  3.000
 GWF  CBE  CBD  CBC   60.44  3.000
 GWF  H20  CBE  H19  114.43  3.000
 GWF  H20  CBE  CBD  118.38  3.000
 GWF  H19  CBE  CBD  118.58  3.000
 GWF  H20  CBE  CBC  118.03  3.000
 GWF  H19  CBE  CBC  116.52  3.000
 GWF  CBD  CBE  CBC   60.45  3.000
 GWF  CBK  CBF  CBG  118.38  3.000
 GWF  CBK  CBF  CBB  119.95  3.000
 GWF  CBG  CBF  CBB  121.67  3.000
 GWF  OBL  CBG  CBH  120.92  3.000
 GWF  OBL  CBG  CBF  117.26  3.000
 GWF  CBH  CBG  CBF  121.74  3.000
 GWF  H21  CBH  CBI  120.13  3.000
 GWF  H21  CBH  CBG  120.90  3.000
 GWF  CBI  CBH  CBG  118.96  3.000
 GWF  H22  CBI  CBJ  120.28  3.000
 GWF  H22  CBI  CBH  119.35  3.000
 GWF  CBJ  CBI  CBH  120.36  3.000
 GWF  H23  CBJ  CBK  119.83  3.000
 GWF  H23  CBJ  CBI  120.26  3.000
 GWF  CBK  CBJ  CBI  119.91  3.000
 GWF  H24  CBK  CBJ  120.21  3.000
 GWF  H24  CBK  CBF  119.15  3.000
 GWF  CBJ  CBK  CBF  120.64  3.000
 GWF  OBL  CBM  FBP  112.58  3.000
 GWF  OBL  CBM  FBO  107.73  3.000
 GWF  FBP  CBM  FBO  107.76  3.000
 GWF  OBL  CBM  FBN  112.65  3.000
 GWF  FBO  CBM  FBN  108.89  3.000
 GWF  FBP  CBM  FBN  107.08  3.000
 GWF  CAL  NAK  CAD  110.47  3.000
 GWF  CAU  NAN  CAQ  105.15  3.000
 GWF  CAQ  NAN  CAL  126.79  3.000
 GWF  CAU  NAN  CAL  123.93  3.000
 GWF  OAZ  NBA  CBB  105.87  3.000
 GWF  CAW  OAV  CAS  114.50  3.000
 GWF  NBA  OAZ  CAY  110.20  3.000
 GWF  CBM  OBL  CBG  119.11  3.000
 GWF  CAL  SAM  CAE   88.71  3.000
 GWF  H15  CAW  H14  106.32  3.000
 GWF  H15  CAW  OAV  110.77  3.000
 GWF  H14  CAW  OAV  111.50  3.000
 GWF  H15  CAW  CAX  109.59  3.000
 GWF  H14  CAW  CAX  109.78  3.000
 GWF  OAV  CAW  CAX  108.84  3.000
 GWF  H4   CAO  H3   107.15  3.000
 GWF  H4   CAO  CAU  111.96  3.000
 GWF  H3   CAO  CAU  109.59  3.000
 GWF  H4   CAO  CAP  112.97  3.000
 GWF  H3   CAO  CAP  110.45  3.000
 GWF  CAU  CAO  CAP  104.74  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
 GWF  CONST_01  CAD  CAC  CAB  CAA     0.00   0.0  0
 GWF  CONST_02  CAD  CAE  CAF  CAA     0.00   0.0  0
 GWF  CONST_03  SAM  CAE  CAF  CAA   180.00   0.0  0
 GWF  CONST_04  NAK  CAD  CAC  CAB   180.00   0.0  0
 GWF  CONST_05  CAE  CAD  CAC  CAB     0.00   0.0  0
 GWF  CONST_06  CAE  CAF  CAA  CAB     0.00   0.0  0
 GWF  CONST_07  CAF  CAA  CAB  CAC     0.00   0.0  0
 GWF  CONST_08  CAL  NAK  CAD  CAC   180.00   0.0  0
 GWF  CONST_09  CAF  CAE  CAD  CAC     0.00   0.0  0
 GWF  CONST_10  SAM  CAE  CAD  CAC   180.00   0.0  0
 GWF  CONST_11  SAM  CAL  NAK  CAD     0.00   0.0  0
 GWF  CONST_12  CAL  SAM  CAE  CAD     0.00   0.0  0
 GWF  CONST_13  CAL  NAK  CAD  CAE     0.00   0.0  0
 GWF  CONST_14  NAK  CAL  SAM  CAE     0.00   0.0  0
 GWF  CONST_15  NAK  CAD  CAE  CAF   180.00   0.0  0
 GWF  CONST_16  CAL  SAM  CAE  CAF   180.00   0.0  0
 GWF  CONST_19  OAZ  NBA  CBB  CAX     0.00   0.0  0
 GWF  CONST_20  NBA  OAZ  CAY  CAX     0.00   0.0  0
 GWF  CONST_21  CBF  CBB  CAX  CAY   180.00   0.0  0
 GWF  CONST_22  NBA  CBB  CAX  CAY     0.00   0.0  0
 GWF  CONST_23  CBB  NBA  OAZ  CAY     0.00   0.0  0
 GWF  CONST_24  CBH  CBG  CBF  CBB   180.00   0.0  0
 GWF  CONST_25  CBJ  CBK  CBF  CBB   180.00   0.0  0
 GWF  CONST_26  OAZ  CAY  CAX  CBB     0.00   0.0  0
 GWF  CONST_27  CBI  CBH  CBG  CBF     0.00   0.0  0
 GWF  CONST_28  CBI  CBJ  CBK  CBF     0.00   0.0  0
 GWF  CONST_29  OAZ  NBA  CBB  CBF   180.00   0.0  0
 GWF  CONST_30  CBJ  CBI  CBH  CBG     0.00   0.0  0
 GWF  CONST_31  CBJ  CBK  CBF  CBG     0.00   0.0  0
 GWF  CONST_33  CBK  CBJ  CBI  CBH     0.00   0.0  0
 GWF  CONST_34  CBK  CBF  CBG  CBH     0.00   0.0  0
 GWF  CONST_36  SAM  CAE  CAD  NAK     0.00   0.0  0
 GWF  CONST_37  NAN  CAL  NAK  CAD   180.00   0.0  0
 GWF  CONST_38  NAN  CAL  SAM  CAE   180.00   0.0  0
 GWF  CONST_39  CBC  CAY  CAX  CBB   180.00   0.0  0
 GWF  CONST_40  NBA  OAZ  CAY  CBC   180.00   0.0  0
 GWF  CONST_41  FAJ  CAC  CAB  CAA   180.00   0.0  0
 GWF  CONST_42  CAG  CAA  CAB  CAC   180.00   0.0  0
 GWF  CONST_43  FAJ  CAC  CAD  CAE   180.00   0.0  0
 GWF  CONST_44  CAG  CAA  CAF  CAE   180.00   0.0  0
 GWF  CONST_45  CBF  CBB  CAX  CAW     0.00   0.0  0
 GWF  CONST_46  NBA  CBB  CAX  CAW   180.00   0.0  0
 GWF  CONST_47  CBC  CAY  CAX  CAW     0.00   0.0  0
 GWF  CONST_48  OAZ  CAY  CAX  CAW   180.00   0.0  0
 GWF  CONST_49  OBL  CBG  CBF  CBB     0.00   0.0  0
 GWF  CONST_50  OBL  CBG  CBH  CBI   180.00   0.0  0
 GWF  CONST_51  OBL  CBG  CBF  CBK   180.00   0.0  0
 GWF  CONST_52  NAK  CAD  CAC  FAJ     0.00   0.0  0
 GWF  CONST_53  H2   CAF  CAA  CAB   180.00   0.0  0
 GWF  CONST_54  H1   CAB  CAC  CAD   180.00   0.0  0
 GWF  CONST_55  H24  CBK  CBF  CBB     0.00   0.0  0
 GWF  CONST_56  H21  CBH  CBG  CBF   180.00   0.0  0
 GWF  CONST_57  H23  CBJ  CBK  CBF   180.00   0.0  0
 GWF  CONST_58  H22  CBI  CBH  CBG   180.00   0.0  0
 GWF  Var_01    NAK  CAL  NAN  CAQ   163.98  30.0  2
 GWF  Var_02    CAU  CAO  CAP  CAQ    -0.60  30.0  3
 GWF  Var_03    CBD  CBC  CAY  CAX  -144.01  30.0  2
 GWF  Var_04    CBE  CBD  CBC  CAY  -109.86  30.0  1
 GWF  Var_05    OAH  CAG  CAA  CAB    -0.35  30.0  2
 GWF  Var_06    CAX  CAW  OAV  CAS   167.50  30.0  3
 GWF  Var_07    OAV  CAW  CAX  CAY  -111.73  30.0  2
 GWF  Var_08    FBP  CBM  OBL  CBG    76.91  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
 GWF  chir_01  CAQ  NAN  CAP  CAR  negativ
 GWF  chir_02  CAS  OAV  CAR  CAT  positiv
 GWF  chir_03  CAU  NAN  CAT  CAO  negativ
 GWF  chir_04  CBC  CAY  CBD  CBE  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
 GWF  plan-1  CAX  0.020
 GWF  plan-1  CAY  0.020
 GWF  plan-1  CBB  0.020
 GWF  plan-1  CBC  0.020
 GWF  plan-1  CBF  0.020
 GWF  plan-1  NBA  0.020
 GWF  plan-1  OAZ  0.020
 GWF  plan-1  CAW  0.020
 GWF  plan-2  CBB  0.020
 GWF  plan-2  CBF  0.020
 GWF  plan-2  CBG  0.020
 GWF  plan-2  CBH  0.020
 GWF  plan-2  CBI  0.020
 GWF  plan-2  CBJ  0.020
 GWF  plan-2  CBK  0.020
 GWF  plan-2  OBL  0.020
 GWF  plan-2  H21  0.020
 GWF  plan-2  H22  0.020
 GWF  plan-2  H23  0.020
 GWF  plan-2  H24  0.020
 GWF  plan-3  CAA  0.020
 GWF  plan-3  CAB  0.020
 GWF  plan-3  CAC  0.020
 GWF  plan-3  CAD  0.020
 GWF  plan-3  CAE  0.020
 GWF  plan-3  CAF  0.020
 GWF  plan-3  CAG  0.020
 GWF  plan-3  CAL  0.020
 GWF  plan-3  FAJ  0.020
 GWF  plan-3  NAK  0.020
 GWF  plan-3  NAN  0.020
 GWF  plan-3  SAM  0.020
 GWF  plan-3  H1   0.020
 GWF  plan-3  H2   0.020
 GWF  plan-4  CAA  0.020
 GWF  plan-4  CAG  0.020
 GWF  plan-4  OAH  0.020
 GWF  plan-4  OAI  0.020

