# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 17:47:15 2021
#   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  67  42  .  2022-08-10  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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  CR6   0  -0.107  23.1301   -9.5363  -44.4136
 GWF  CAB  C  CR16  0  -0.439  23.1021  -10.7939  -45.0326
 GWF  CAC  C  CR6   0   0.509  22.1153  -11.6918  -44.7178
 GWF  CAD  C  CR56  0   0.235  21.1252  -11.3894  -43.7836
 GWF  CAE  C  CR56  0  -0.234  21.1844  -10.1218  -43.1791
 GWF  CAF  C  CR16  0  -0.307  22.1619   -9.1910  -43.4738
 GWF  CAG  C  C     0   0.543  24.2145   -8.6068  -44.7977
 GWF  CAL  C  CR5   0   0.320  19.3586  -11.6130  -42.5157
 GWF  CAP  C  CH2   0  -0.442  16.1841  -12.2528  -40.9566
 GWF  CAQ  C  CH1   0  -0.166  17.5957  -11.6798  -40.7697
 GWF  CAR  C  CH2   0  -0.439  18.3573  -12.2747  -39.5828
 GWF  CAS  C  CH1   0   0.029  18.4244  -13.8037  -39.6254
 GWF  CAT  C  CH2   0  -0.471  18.6626  -14.3258  -41.0513
 GWF  CAU  C  CH1   0  -0.132  17.8928  -13.5452  -42.1177
 GWF  CAX  C  CR5   0  -0.203  16.2755  -15.8916  -37.6233
 GWF  CAY  C  CR5   0   0.496  16.5078  -16.5571  -36.4606
 GWF  CBB  C  CR5   0   0.239  14.9597  -15.3786  -37.4445
 GWF  CBC  C  CH1   0  -0.428  17.6651  -17.3022  -35.9718
 GWF  CBD  C  CH2   0  -0.467  17.4922  -18.5242  -35.1055
 GWF  CBE  C  CH2   0  -0.468  18.0466  -17.2761  -34.5133
 GWF  CBF  C  CR6   0   0.017  14.1621  -14.5176  -38.3309
 GWF  CBG  C  CR6   0   0.302  13.8373  -14.8980  -39.6274
 GWF  CBH  C  CR16  0  -0.283  13.1015  -14.0825  -40.4677
 GWF  CBI  C  CR16  0  -0.253  12.6547  -12.8569  -39.9970
 GWF  CBJ  C  CR16  0  -0.241  12.9452  -12.4629  -38.6989
 GWF  CBK  C  CR16  0  -0.291  13.6955  -13.2870  -37.8748
 GWF  CBM  C  CT    0   1.079  13.5205  -17.1837  -40.0378
 GWF  FAJ  F  F     0  -0.304  22.0869  -12.8926  -45.3087
 GWF  FBN  F  F     0  -0.296  13.1512  -17.4704  -38.7899
 GWF  FBO  F  F     0  -0.274  14.1951  -18.2128  -40.5234
 GWF  FBP  F  F     0  -0.297  12.4011  -17.0419  -40.7488
 GWF  NAK  N  N     0  -0.474  20.1112  -12.2068  -43.3994
 GWF  NAN  N  NT    0  -0.456  18.2560  -12.1351  -41.9904
 GWF  NBA  N  N     0  -0.166  14.4731  -15.7129  -36.2841
 GWF  OAH  O  O     0  -0.441  25.0831   -8.8790  -45.5930
 GWF  OAI  O  OH1   0  -0.596  24.1376   -7.4355  -44.1802
 GWF  OAV  O  O2    0  -0.480  17.2330  -14.2885  -39.0356
 GWF  OAZ  O  O     0  -0.354  15.4346  -16.4568  -35.6722
 GWF  OBL  O  O2    0  -0.533  14.3182  -16.1087  -40.1075
 GWF  SAM  S  S2    0   0.203  19.8629   -9.9828  -42.0564
 GWF  H1   H  HCR6  0   0.287  23.8560  -11.0608  -45.7615
 GWF  H2   H  HCR6  0   0.283  22.1662   -8.2272  -42.9848
 GWF  H3   H  HCH2  0   0.249  15.8541  -13.3573  -42.8066
 GWF  H4   H  HCH2  0   0.253  16.0241  -14.4091  -41.4140
 GWF  H5   H  HCH2  0   0.248  15.5493  -11.5159  -41.4481
 GWF  H6   H  HCH2  0   0.263  15.7198  -12.4994  -40.0052
 GWF  H7   H  HCH1  0   0.277  17.5854  -10.5893  -40.7083
 GWF  H8   H  HCH2  0   0.245  19.3772  -11.8802  -39.5885
 GWF  H9   H  HCH2  0   0.258  17.9052  -11.9561  -38.6414
 GWF  H10  H  HCH1  0   0.233  19.2735  -14.1289  -39.0068
 GWF  H11  H  HCH2  0   0.264  18.4146  -15.3880  -41.1219
 GWF  H12  H  HCH2  0   0.251  19.7312  -14.2516  -41.2717
 GWF  H13  H  HCH1  0   0.274  18.1405  -13.9144  -43.1117
 GWF  H14  H  HCH2  0   0.228  16.9040  -16.2453  -39.6394
 GWF  H15  H  HCH2  0   0.225  18.2097  -16.0318  -38.4842
 GWF  H16  H  HCH1  0   0.288  18.4831  -17.3319  -36.6807
 GWF  H17  H  HCH2  0   0.264  16.4853  -18.8155  -34.8367
 GWF  H18  H  HCH2  0   0.269  18.1640  -19.3510  -35.2941
 GWF  H19  H  HCH2  0   0.269  19.1049  -17.2344  -34.2931
 GWF  H20  H  HCH2  0   0.264  17.4234  -16.7076  -33.8355
 GWF  H21  H  HCR6  0   0.283  12.8887  -14.3911  -41.4824
 GWF  H22  H  HCR6  0   0.273  12.0818  -12.2119  -40.6491
 GWF  H23  H  HCR6  0   0.270  12.5975  -11.5074  -38.3306
 GWF  H24  H  HCR6  0   0.268  13.9377  -12.9713  -36.8687
 GWF  H25  H  HOH1  0   0.488  24.8616   -6.8617  -44.4710
 GWF  CAO  C  CH2   0  -0.450  16.3835  -13.4867  -41.8627
 GWF  CAW  C  CH2   0  -0.252  17.2110  -15.6679  -38.7603

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  double    1.209  0.020  1.209
 GWF  FAJ  CAC  single    1.339  0.020  1.339
 GWF  CAB  CAC  aromatic  1.371  0.020  1.371
 GWF  CAB  CAA  aromatic  1.402  0.020  1.402
 GWF  CAG  CAA  single    1.479  0.020  1.479
 GWF  CAG  OAI  single    1.326  0.020  1.326
 GWF  CAC  CAD  aromatic  1.394  0.020  1.394
 GWF  CAA  CAF  aromatic  1.393  0.020  1.393
 GWF  CAD  NAK  aromatic  1.358  0.020  1.358
 GWF  CAD  CAE  aromatic  1.406  0.020  1.406
 GWF  CAF  CAE  aromatic  1.382  0.020  1.382
 GWF  NAK  CAL  aromatic  1.304  0.020  1.304
 GWF  CAE  SAM  aromatic  1.740  0.020  1.740
 GWF  CAL  SAM  aromatic  1.767  0.020  1.767
 GWF  CAL  NAN  single    1.328  0.020  1.328
 GWF  CAU  NAN  single    1.462  0.020  1.462
 GWF  CAU  CAO  single    1.532  0.020  1.532
 GWF  CAU  CAT  single    1.529  0.020  1.529
 GWF  NAN  CAQ  single    1.461  0.020  1.461
 GWF  CAO  CAP  single    1.544  0.020  1.544
 GWF  FBP  CBM  single    1.334  0.020  1.334
 GWF  CAP  CAQ  single    1.535  0.020  1.535
 GWF  CAT  CAS  single    1.537  0.020  1.537
 GWF  CAQ  CAR  single    1.531  0.020  1.531
 GWF  CBH  CBI  aromatic  1.387  0.020  1.387
 GWF  CBH  CBG  aromatic  1.383  0.020  1.383
 GWF  CBM  FBO  single    1.323  0.020  1.323
 GWF  CBM  OBL  single    1.340  0.020  1.340
 GWF  CBM  FBN  single    1.333  0.020  1.333
 GWF  CBI  CBJ  aromatic  1.387  0.020  1.387
 GWF  OBL  CBG  single    1.388  0.020  1.388
 GWF  CAS  CAR  single    1.531  0.020  1.531
 GWF  CAS  OAV  single    1.415  0.020  1.415
 GWF  CBG  CBF  aromatic  1.390  0.020  1.390
 GWF  OAV  CAW  single    1.407  0.020  1.407
 GWF  CBJ  CBK  aromatic  1.386  0.020  1.386
 GWF  CAW  CAX  single    1.489  0.020  1.489
 GWF  CBF  CBK  aromatic  1.393  0.020  1.393
 GWF  CBF  CBB  single    1.471  0.020  1.471
 GWF  CAX  CBB  aromatic  1.424  0.020  1.424
 GWF  CAX  CAY  aromatic  1.360  0.020  1.360
 GWF  CBB  NBA  aromatic  1.302  0.020  1.302
 GWF  CAY  CBC  single    1.461  0.020  1.461
 GWF  CAY  OAZ  aromatic  1.335  0.020  1.335
 GWF  NBA  OAZ  aromatic  1.361  0.020  1.361
 GWF  CBC  CBD  single    1.508  0.020  1.508
 GWF  CBC  CBE  single    1.508  0.020  1.508
 GWF  CBD  CBE  single    1.489  0.020  1.489
 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
 GWF  OAI  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
 GWF  CAG  CAA  CAF  121.95  3.000
 GWF  CAF  CAA  CAB  120.42  3.000
 GWF  CAG  CAA  CAB  117.63  3.000
 GWF  H1   CAB  CAC  119.65  3.000
 GWF  H1   CAB  CAA  120.31  3.000
 GWF  CAC  CAB  CAA  120.04  3.000
 GWF  FAJ  CAC  CAD  118.37  3.000
 GWF  CAD  CAC  CAB  121.53  3.000
 GWF  FAJ  CAC  CAB  120.10  3.000
 GWF  NAK  CAD  CAE  116.91  3.000
 GWF  CAE  CAD  CAC  116.98  3.000
 GWF  NAK  CAD  CAC  126.10  3.000
 GWF  SAM  CAE  CAF  128.42  3.000
 GWF  SAM  CAE  CAD  108.52  3.000
 GWF  CAF  CAE  CAD  123.07  3.000
 GWF  H2   CAF  CAE  120.47  3.000
 GWF  H2   CAF  CAA  121.57  3.000
 GWF  CAE  CAF  CAA  117.96  3.000
 GWF  OAI  CAG  OAH  123.15  3.000
 GWF  OAI  CAG  CAA  113.06  3.000
 GWF  OAH  CAG  CAA  123.80  3.000
 GWF  SAM  CAL  NAN  119.78  3.000
 GWF  NAN  CAL  NAK  124.62  3.000
 GWF  SAM  CAL  NAK  115.57  3.000
 GWF  H6   CAP  H5   107.42  3.000
 GWF  H6   CAP  CAQ  111.78  3.000
 GWF  H5   CAP  CAQ  109.77  3.000
 GWF  H6   CAP  CAO  112.80  3.000
 GWF  H5   CAP  CAO  110.55  3.000
 GWF  CAQ  CAP  CAO  104.54  3.000
 GWF  H7   CAQ  NAN  111.25  3.000
 GWF  H7   CAQ  CAR  110.43  3.000
 GWF  NAN  CAQ  CAR  107.58  3.000
 GWF  H7   CAQ  CAP  111.77  3.000
 GWF  CAR  CAQ  CAP  114.02  3.000
 GWF  NAN  CAQ  CAP  101.40  3.000
 GWF  H9   CAR  H8   106.58  3.000
 GWF  H9   CAR  CAS  109.49  3.000
 GWF  H8   CAR  CAS  108.62  3.000
 GWF  H9   CAR  CAQ  110.43  3.000
 GWF  H8   CAR  CAQ  108.65  3.000
 GWF  CAS  CAR  CAQ  112.85  3.000
 GWF  H10  CAS  OAV  108.32  3.000
 GWF  H10  CAS  CAT  107.56  3.000
 GWF  OAV  CAS  CAT  113.63  3.000
 GWF  H10  CAS  CAR  108.27  3.000
 GWF  OAV  CAS  CAR  107.08  3.000
 GWF  CAT  CAS  CAR  111.83  3.000
 GWF  H12  CAT  H11  105.94  3.000
 GWF  H12  CAT  CAU  108.46  3.000
 GWF  H11  CAT  CAU  109.68  3.000
 GWF  H12  CAT  CAS  108.38  3.000
 GWF  H11  CAT  CAS  110.79  3.000
 GWF  CAU  CAT  CAS  113.30  3.000
 GWF  H13  CAU  NAN  110.49  3.000
 GWF  H13  CAU  CAT  110.43  3.000
 GWF  NAN  CAU  CAT  107.85  3.000
 GWF  H13  CAU  CAO  112.89  3.000
 GWF  CAT  CAU  CAO  113.54  3.000
 GWF  NAN  CAU  CAO  101.16  3.000
 GWF  CBB  CAX  CAY  103.11  3.000
 GWF  CAY  CAX  CAW  128.24  3.000
 GWF  CBB  CAX  CAW  128.49  3.000
 GWF  OAZ  CAY  CBC  118.52  3.000
 GWF  OAZ  CAY  CAX  109.31  3.000
 GWF  CBC  CAY  CAX  132.16  3.000
 GWF  NBA  CBB  CBF  119.00  3.000
 GWF  NBA  CBB  CAX  111.40  3.000
 GWF  CBF  CBB  CAX  129.53  3.000
 GWF  H16  CBC  CBE  116.27  3.000
 GWF  H16  CBC  CBD  116.13  3.000
 GWF  CBE  CBC  CBD   59.16  3.000
 GWF  H16  CBC  CAY  113.17  3.000
 GWF  CBE  CBC  CAY  121.02  3.000
 GWF  CBD  CBC  CAY  120.99  3.000
 GWF  H18  CBD  H17  114.55  3.000
 GWF  H18  CBD  CBE  118.61  3.000
 GWF  H17  CBD  CBE  118.26  3.000
 GWF  H18  CBD  CBC  116.62  3.000
 GWF  H17  CBD  CBC  117.87  3.000
 GWF  CBE  CBD  CBC   60.42  3.000
 GWF  H20  CBE  H19  114.56  3.000
 GWF  H20  CBE  CBD  118.37  3.000
 GWF  H19  CBE  CBD  118.53  3.000
 GWF  H20  CBE  CBC  117.98  3.000
 GWF  H19  CBE  CBC  116.43  3.000
 GWF  CBD  CBE  CBC   60.43  3.000
 GWF  CBK  CBF  CBG  117.97  3.000
 GWF  CBK  CBF  CBB  120.10  3.000
 GWF  CBG  CBF  CBB  121.92  3.000
 GWF  OBL  CBG  CBH  119.23  3.000
 GWF  OBL  CBG  CBF  118.71  3.000
 GWF  CBH  CBG  CBF  122.00  3.000
 GWF  H21  CBH  CBI  120.48  3.000
 GWF  H21  CBH  CBG  120.43  3.000
 GWF  CBI  CBH  CBG  119.09  3.000
 GWF  H22  CBI  CBJ  120.38  3.000
 GWF  H22  CBI  CBH  119.54  3.000
 GWF  CBJ  CBI  CBH  120.08  3.000
 GWF  H23  CBJ  CBK  119.80  3.000
 GWF  H23  CBJ  CBI  120.15  3.000
 GWF  CBK  CBJ  CBI  120.05  3.000
 GWF  H24  CBK  CBJ  120.03  3.000
 GWF  H24  CBK  CBF  119.17  3.000
 GWF  CBJ  CBK  CBF  120.79  3.000
 GWF  OBL  CBM  FBP  112.74  3.000
 GWF  OBL  CBM  FBO  107.54  3.000
 GWF  FBP  CBM  FBO  108.37  3.000
 GWF  OBL  CBM  FBN  112.71  3.000
 GWF  FBO  CBM  FBN  108.52  3.000
 GWF  FBP  CBM  FBN  106.82  3.000
 GWF  CAL  NAK  CAD  110.40  3.000
 GWF  CAU  NAN  CAQ  105.13  3.000
 GWF  CAQ  NAN  CAL  125.68  3.000
 GWF  CAU  NAN  CAL  123.44  3.000
 GWF  OAZ  NBA  CBB  106.08  3.000
 GWF  H25  OAI  CAG  109.89  3.000
 GWF  CAW  OAV  CAS  115.51  3.000
 GWF  NBA  OAZ  CAY  110.08  3.000
 GWF  CBM  OBL  CBG  118.38  3.000
 GWF  CAL  SAM  CAE   88.59  3.000
 GWF  H4   CAO  H3   107.32  3.000
 GWF  H4   CAO  CAU  111.23  3.000
 GWF  H3   CAO  CAU  109.81  3.000
 GWF  H4   CAO  CAP  113.16  3.000
 GWF  H3   CAO  CAP  110.53  3.000
 GWF  CAU  CAO  CAP  104.80  3.000
 GWF  H15  CAW  H14  106.37  3.000
 GWF  H15  CAW  OAV  111.09  3.000
 GWF  H14  CAW  OAV  111.35  3.000
 GWF  H15  CAW  CAX  109.24  3.000
 GWF  H14  CAW  CAX  110.94  3.000
 GWF  OAV  CAW  CAX  107.85  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  CONST_59  H25  OAI  CAG  CAA   180.00   0.0  0
 GWF  Var_01    NAK  CAL  NAN  CAQ   162.63  30.0  1
 GWF  Var_02    CAU  CAO  CAP  CAQ     0.66  30.0  3
 GWF  Var_03    CBD  CBC  CAY  CAX  -145.36  30.0  2
 GWF  Var_04    CBE  CBD  CBC  CAY  -109.98  30.0  1
 GWF  Var_05    OAH  CAG  CAA  CAB    -1.28  30.0  2
 GWF  Var_06    CAX  CAW  OAV  CAS   153.17  30.0  3
 GWF  Var_07    OAV  CAW  CAX  CAY  -127.48  30.0  2
 GWF  Var_08    FBP  CBM  OBL  CBG    61.85  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
 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
 GWF  plan-4  H25  0.020

