# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 13:31:27 2022
#   Inital geometry file: a 158 line input string
#   Ligand name: (2S)-tert-butoxy{4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(Cn2c(C)c(C)c3c2nc(C)c([C@H](OC(C)(C)C)C(O)=O)c3c4ccc(Cl)cc4)cn1
#
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
 WBV  WBV  "(2S)-tert-butoxy{4-(4-chlorophenyl)-2,3,6-trimethyl-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl}acetic acid"  ligand  65  35  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WBV
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
 WBV  CAA  C   CH3    0  -0.727  35.6293  -36.1020  -27.6698
 WBV  CAB  C   CH3    0  -0.760  37.9772  -29.6598  -28.0775
 WBV  CAC  C   CH3    0  -0.751  40.7140  -31.0288  -27.1278
 WBV  CAD  C   CH3    0  -0.506  43.5833  -35.1150  -30.3607
 WBV  CAE  C   CH3    0  -0.673  33.6933  -33.4100  -25.3902
 WBV  CAF  C   CH3    0  -0.690  31.7121  -32.7247  -26.7564
 WBV  CAG  C   CH3    0  -0.659  31.7805  -34.9783  -25.6921
 WBV  CAK  C   CR16   0  -0.202  34.1237  -29.0140  -27.6570
 WBV  CAL  C   CR16   0  -0.204  33.9156  -29.6669  -29.9706
 WBV  CAM  C   CR16   0  -0.281  34.8353  -30.1767  -27.4054
 WBV  CAN  C   CR16   0  -0.284  34.6200  -30.8306  -29.6997
 WBV  CAO  C   C1     0  -0.073  40.4006  -35.4089  -28.9761
 WBV  CAP  C   C1     0   0.024  42.2183  -34.3205  -28.4224
 WBV  CAQ  C   CH2    0  -0.434  40.2446  -33.9785  -26.7956
 WBV  CAU  C   C      0   0.395  33.7424  -34.4942  -29.8617
 WBV  CAV  C   CR6    0  -0.046  33.6750  -28.7670  -28.9441
 WBV  CAW  C   C      0   0.178  36.1444  -34.6910  -27.7259
 WBV  CAX  C   C      0  -0.128  40.9254  -34.5412  -28.0009
 WBV  CAY  C   CR5    0  -0.183  38.1986  -31.0965  -27.7321
 WBV  CAZ  C   CR5    0   0.328  39.3848  -31.6620  -27.3341
 WBV  CBA  C   CR6    0  -0.020  35.0931  -31.0980  -28.4173
 WBV  CBB  C   C      0   0.064  35.8880  -32.3122  -28.1093
 WBV  CBC  C   C      0   0.030  35.3328  -33.5940  -28.1007
 WBV  CBD  C   CR5    0   0.461  37.9223  -33.3384  -27.4110
 WBV  CBE  C   CR5    0   0.058  37.2406  -32.1662  -27.7773
 WBV  CBF  C   CH1    0  -0.204  33.8802  -33.8131  -28.4635
 WBV  NAR  N   N      0  -0.285  41.2954  -35.6907  -29.9051
 WBV  NAS  N   N      0  -0.474  37.4196  -34.5573  -27.3788
 WBV  NBG  N   N      0  -0.264  42.3905  -35.0248  -29.5546
 WBV  NBH  N   NR5    0  -0.552  39.2130  -33.0148  -27.1195
 WBV  OAI  O   O      0  -0.588  34.5206  -34.0573  -30.7334
 WBV  OAT  O   O2     0  -0.492  33.1694  -34.5476  -27.5012
 WBV  CLA  CL  CL     0  -0.133  32.7944  -27.3099  -29.2729
 WBV  H1   H   HCH3   0   0.232  36.4663  -36.7935  -27.7494
 WBV  H2   H   HCH3   0   0.244  35.1278  -36.2991  -26.7206
 WBV  H3   H   HCH3   0   0.241  34.9155  -36.3349  -28.4559
 WBV  H4   H   HCH3   0   0.235  37.3842  -29.1362  -27.3255
 WBV  H5   H   HCH3   0   0.243  38.9211  -29.1243  -28.1748
 WBV  H6   H   HCH3   0   0.236  37.4473  -29.5538  -29.0250
 WBV  H7   H   HCH3   0   0.254  41.0549  -31.1296  -26.0951
 WBV  H8   H   HCH3   0   0.253  41.4790  -31.4754  -27.7664
 WBV  H9   H   HCH3   0   0.262  40.6749  -29.9665  -27.3555
 WBV  H10  H   HCH3   0   0.258  43.3866  -34.7626  -31.3715
 WBV  H11  H   HCH3   0   0.258  44.3567  -34.4951  -29.9162
 WBV  H12  H   HCH3   0   0.257  43.9373  -36.1434  -30.4042
 WBV  H13  H   HCH3   0   0.225  33.2288  -33.0671  -24.4641
 WBV  H14  H   HCH3   0   0.228  34.3881  -34.2138  -25.1412
 WBV  H15  H   HCH3   0   0.235  34.2703  -32.5780  -25.7934
 WBV  H16  H   HCH3   0   0.234  31.1723  -32.3658  -25.8790
 WBV  H17  H   HCH3   0   0.232  32.2702  -31.8753  -27.1544
 WBV  H18  H   HCH3   0   0.229  30.9728  -33.0282  -27.5003
 WBV  H19  H   HCH3   0   0.217  31.3003  -34.5930  -24.7923
 WBV  H20  H   HCH3   0   0.226  30.9979  -35.3425  -26.3604
 WBV  H21  H   HCH3   0   0.226  32.4018  -35.8279  -25.4013
 WBV  H22  H   HCR6   0   0.277  33.9266  -28.3102  -26.8596
 WBV  H23  H   HCR6   0   0.276  33.5576  -29.4677  -30.9719
 WBV  H24  H   HCR6   0   0.263  35.1929  -30.3662  -26.4009
 WBV  H25  H   HCR6   0   0.267  34.7948  -31.5475  -30.4910
 WBV  H26  H   H      0   0.254  39.4083  -35.8321  -29.0252
 WBV  H27  H   H      0   0.289  43.0114  -33.7264  -27.9955
 WBV  H28  H   HCH2   0   0.275  39.7755  -34.7731  -26.2149
 WBV  H29  H   HCH2   0   0.281  40.9723  -33.5027  -26.1385
 WBV  H30  H   HCH1   0   0.239  33.4164  -32.8287  -28.6016
 WBV  CBI  C   CT     0   0.218  32.6170  -33.8933  -26.3642
 WBV  OAH  O   OC    -1  -0.587  32.8639  -35.3593  -29.9969

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
 WBV  OAI  CAU  deloc     1.248  0.020  1.248
 WBV  NAR  NBG  aromatic  1.329  0.020  1.329
 WBV  NAR  CAO  aromatic  1.320  0.020  1.320
 WBV  CAD  NBG  single    1.442  0.020  1.442
 WBV  OAH  CAU  deloc     1.240  0.020  1.240
 WBV  CAL  CAN  aromatic  1.387  0.020  1.387
 WBV  CAL  CAV  aromatic  1.386  0.020  1.386
 WBV  CAU  CBF  single    1.561  0.020  1.561
 WBV  CAN  CBA  aromatic  1.393  0.020  1.393
 WBV  NBG  CAP  aromatic  1.344  0.020  1.344
 WBV  CAO  CAX  aromatic  1.407  0.020  1.407
 WBV  CLA  CAV  single    1.734  0.020  1.734
 WBV  CAV  CAK  aromatic  1.385  0.020  1.385
 WBV  CBA  CBB  single    1.484  0.020  1.484
 WBV  CBA  CAM  aromatic  1.393  0.020  1.393
 WBV  CBF  CBC  single    1.513  0.020  1.513
 WBV  CBF  OAT  single    1.404  0.020  1.404
 WBV  CAP  CAX  aromatic  1.378  0.020  1.378
 WBV  CAX  CAQ  single    1.494  0.020  1.494
 WBV  CBB  CBC  aromatic  1.397  0.020  1.397
 WBV  CBB  CBE  aromatic  1.400  0.020  1.400
 WBV  CBC  CAW  aromatic  1.415  0.020  1.415
 WBV  CAB  CAY  single    1.494  0.020  1.494
 WBV  CBE  CAY  aromatic  1.437  0.020  1.437
 WBV  CBE  CBD  aromatic  1.405  0.020  1.405
 WBV  CAY  CAZ  aromatic  1.373  0.020  1.373
 WBV  CAW  CAA  single    1.503  0.020  1.503
 WBV  CAW  NAS  aromatic  1.328  0.020  1.328
 WBV  CAK  CAM  aromatic  1.386  0.020  1.386
 WBV  CBD  NAS  aromatic  1.319  0.020  1.319
 WBV  CBD  NBH  aromatic  1.362  0.020  1.362
 WBV  CAZ  CAC  single    1.487  0.020  1.487
 WBV  CAZ  NBH  aromatic  1.380  0.020  1.380
 WBV  OAT  CBI  single    1.423  0.020  1.423
 WBV  NBH  CAQ  single    1.448  0.020  1.448
 WBV  CAF  CBI  single    1.529  0.020  1.529
 WBV  CBI  CAG  single    1.526  0.020  1.526
 WBV  CBI  CAE  single    1.530  0.020  1.530
 WBV  CAA  H1   single    0.970  0.020  1.090
 WBV  CAA  H2   single    0.970  0.020  1.090
 WBV  CAA  H3   single    0.970  0.020  1.090
 WBV  CAB  H4   single    0.970  0.020  1.090
 WBV  CAB  H5   single    0.970  0.020  1.090
 WBV  CAB  H6   single    0.970  0.020  1.090
 WBV  CAC  H7   single    0.970  0.020  1.090
 WBV  CAC  H8   single    0.970  0.020  1.090
 WBV  CAC  H9   single    0.970  0.020  1.090
 WBV  CAD  H10  single    0.970  0.020  1.090
 WBV  CAD  H11  single    0.970  0.020  1.090
 WBV  CAD  H12  single    0.970  0.020  1.090
 WBV  CAE  H13  single    0.970  0.020  1.090
 WBV  CAE  H14  single    0.970  0.020  1.090
 WBV  CAE  H15  single    0.970  0.020  1.090
 WBV  CAF  H16  single    0.970  0.020  1.090
 WBV  CAF  H17  single    0.970  0.020  1.090
 WBV  CAF  H18  single    0.970  0.020  1.090
 WBV  CAG  H19  single    0.970  0.020  1.090
 WBV  CAG  H20  single    0.970  0.020  1.090
 WBV  CAG  H21  single    0.970  0.020  1.090
 WBV  CAK  H22  single    0.930  0.020  1.080
 WBV  CAL  H23  single    0.930  0.020  1.080
 WBV  CAM  H24  single    0.930  0.020  1.080
 WBV  CAN  H25  single    0.930  0.020  1.080
 WBV  CAO  H26  single    0.930  0.020  1.080
 WBV  CAP  H27  single    0.930  0.020  1.080
 WBV  CAQ  H28  single    0.970  0.020  1.090
 WBV  CAQ  H29  single    0.970  0.020  1.090
 WBV  CBF  H30  single    0.970  0.020  1.090

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
 WBV  H3   CAA  H2   106.77  3.000
 WBV  H3   CAA  H1   108.41  3.000
 WBV  H2   CAA  H1   107.59  3.000
 WBV  H3   CAA  CAW  113.53  3.000
 WBV  H2   CAA  CAW  111.07  3.000
 WBV  H1   CAA  CAW  109.27  3.000
 WBV  H6   CAB  H5   107.20  3.000
 WBV  H6   CAB  H4   106.73  3.000
 WBV  H5   CAB  H4   107.24  3.000
 WBV  H6   CAB  CAY  111.49  3.000
 WBV  H5   CAB  CAY  111.40  3.000
 WBV  H4   CAB  CAY  112.48  3.000
 WBV  H9   CAC  H8   107.60  3.000
 WBV  H9   CAC  H7   107.42  3.000
 WBV  H8   CAC  H7   107.25  3.000
 WBV  H9   CAC  CAZ  110.79  3.000
 WBV  H8   CAC  CAZ  111.78  3.000
 WBV  H7   CAC  CAZ  111.78  3.000
 WBV  H12  CAD  H11  108.90  3.000
 WBV  H12  CAD  H10  109.12  3.000
 WBV  H11  CAD  H10  108.90  3.000
 WBV  H12  CAD  NBG  110.51  3.000
 WBV  H11  CAD  NBG  108.93  3.000
 WBV  H10  CAD  NBG  110.45  3.000
 WBV  H15  CAE  H14  108.04  3.000
 WBV  H15  CAE  H13  107.42  3.000
 WBV  H14  CAE  H13  107.99  3.000
 WBV  H15  CAE  CBI  112.22  3.000
 WBV  H14  CAE  CBI  111.13  3.000
 WBV  H13  CAE  CBI  109.88  3.000
 WBV  H18  CAF  H17  108.31  3.000
 WBV  H18  CAF  H16  107.73  3.000
 WBV  H17  CAF  H16  106.88  3.000
 WBV  H18  CAF  CBI  111.29  3.000
 WBV  H17  CAF  CBI  112.68  3.000
 WBV  H16  CAF  CBI  109.75  3.000
 WBV  H21  CAG  H20  108.14  3.000
 WBV  H21  CAG  H19  107.81  3.000
 WBV  H20  CAG  H19  107.90  3.000
 WBV  H21  CAG  CBI  111.01  3.000
 WBV  H20  CAG  CBI  111.14  3.000
 WBV  H19  CAG  CBI  110.71  3.000
 WBV  H22  CAK  CAV  120.66  3.000
 WBV  H22  CAK  CAM  120.36  3.000
 WBV  CAV  CAK  CAM  118.98  3.000
 WBV  H23  CAL  CAV  120.56  3.000
 WBV  H23  CAL  CAN  120.22  3.000
 WBV  CAV  CAL  CAN  119.22  3.000
 WBV  H24  CAM  CBA  119.81  3.000
 WBV  H24  CAM  CAK  118.99  3.000
 WBV  CBA  CAM  CAK  121.20  3.000
 WBV  H25  CAN  CBA  119.43  3.000
 WBV  H25  CAN  CAL  119.68  3.000
 WBV  CBA  CAN  CAL  120.89  3.000
 WBV  H26  CAO  NAR  120.47  3.000
 WBV  H26  CAO  CAX  128.02  3.000
 WBV  NAR  CAO  CAX  111.51  3.000
 WBV  H27  CAP  NBG  121.83  3.000
 WBV  H27  CAP  CAX  131.07  3.000
 WBV  NBG  CAP  CAX  107.09  3.000
 WBV  H29  CAQ  H28  106.52  3.000
 WBV  H29  CAQ  NBH  108.66  3.000
 WBV  H28  CAQ  NBH  107.31  3.000
 WBV  H29  CAQ  CAX  110.28  3.000
 WBV  H28  CAQ  CAX  110.56  3.000
 WBV  NBH  CAQ  CAX  113.24  3.000
 WBV  OAI  CAU  OAH  127.58  3.000
 WBV  OAH  CAU  CBF  117.67  3.000
 WBV  OAI  CAU  CBF  114.70  3.000
 WBV  CLA  CAV  CAL  119.56  3.000
 WBV  CLA  CAV  CAK  119.37  3.000
 WBV  CAL  CAV  CAK  121.07  3.000
 WBV  NAS  CAW  CBC  122.80  3.000
 WBV  NAS  CAW  CAA  114.45  3.000
 WBV  CBC  CAW  CAA  122.75  3.000
 WBV  CAQ  CAX  CAP  127.88  3.000
 WBV  CAQ  CAX  CAO  128.42  3.000
 WBV  CAP  CAX  CAO  103.70  3.000
 WBV  CBE  CAY  CAZ  106.17  3.000
 WBV  CAZ  CAY  CAB  126.23  3.000
 WBV  CBE  CAY  CAB  127.58  3.000
 WBV  NBH  CAZ  CAY  109.95  3.000
 WBV  NBH  CAZ  CAC  120.47  3.000
 WBV  CAY  CAZ  CAC  129.58  3.000
 WBV  CBB  CBA  CAN  122.02  3.000
 WBV  CBB  CBA  CAM  119.33  3.000
 WBV  CAN  CBA  CAM  118.63  3.000
 WBV  CBE  CBB  CBC  118.56  3.000
 WBV  CBE  CBB  CBA  118.78  3.000
 WBV  CBC  CBB  CBA  122.64  3.000
 WBV  CBF  CBC  CBB  120.86  3.000
 WBV  CBB  CBC  CAW  119.02  3.000
 WBV  CBF  CBC  CAW  120.12  3.000
 WBV  NBH  CBD  NAS  125.14  3.000
 WBV  NBH  CBD  CBE  108.51  3.000
 WBV  NAS  CBD  CBE  126.34  3.000
 WBV  CBD  CBE  CBB  116.34  3.000
 WBV  CBD  CBE  CAY  106.83  3.000
 WBV  CBB  CBE  CAY  136.81  3.000
 WBV  H30  CBF  OAT  109.98  3.000
 WBV  H30  CBF  CBC  107.83  3.000
 WBV  OAT  CBF  CBC  113.42  3.000
 WBV  H30  CBF  CAU  103.97  3.000
 WBV  OAT  CBF  CAU  109.93  3.000
 WBV  CBC  CBF  CAU  111.26  3.000
 WBV  NBG  NAR  CAO  105.43  3.000
 WBV  CBD  NAS  CAW  116.91  3.000
 WBV  NAR  NBG  CAP  112.28  3.000
 WBV  CAP  NBG  CAD  127.54  3.000
 WBV  NAR  NBG  CAD  120.18  3.000
 WBV  CBD  NBH  CAZ  108.51  3.000
 WBV  CAZ  NBH  CAQ  126.74  3.000
 WBV  CBD  NBH  CAQ  124.38  3.000
 WBV  CBI  OAT  CBF  120.24  3.000
 WBV  OAT  CBI  CAG  103.75  3.000
 WBV  CAG  CBI  CAF  109.38  3.000
 WBV  OAT  CBI  CAF  112.09  3.000
 WBV  CAG  CBI  CAE  109.26  3.000
 WBV  CAF  CBI  CAE  109.77  3.000
 WBV  OAT  CBI  CAE  112.38  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
 WBV  CONST_01  CAN  CAL  CAV  CAK     0.00   0.0  0
 WBV  CONST_02  CAN  CBA  CAM  CAK     0.00   0.0  0
 WBV  CONST_03  CBB  CBA  CAM  CAK   180.00   0.0  0
 WBV  CONST_04  CBB  CBA  CAN  CAL   180.00   0.0  0
 WBV  CONST_05  CAM  CBA  CAN  CAL     0.00   0.0  0
 WBV  CONST_06  CAM  CAK  CAV  CAL     0.00   0.0  0
 WBV  CONST_11  CAP  NBG  NAR  CAO     0.00   0.0  0
 WBV  CONST_12  NBG  CAP  CAX  CAO     0.00   0.0  0
 WBV  CONST_13  NAR  CAO  CAX  CAP     0.00   0.0  0
 WBV  CONST_14  CBA  CAN  CAL  CAV     0.00   0.0  0
 WBV  CONST_15  CBA  CAM  CAK  CAV     0.00   0.0  0
 WBV  CONST_16  CBA  CBB  CBC  CAW   180.00   0.0  0
 WBV  CONST_17  CBE  CBB  CBC  CAW     0.00   0.0  0
 WBV  CONST_18  CBE  CBD  NAS  CAW     0.00   0.0  0
 WBV  CONST_19  NBH  CBD  NAS  CAW   180.00   0.0  0
 WBV  CONST_20  NBG  NAR  CAO  CAX     0.00   0.0  0
 WBV  CONST_21  NAR  NBG  CAP  CAX     0.00   0.0  0
 WBV  CONST_22  CBA  CBB  CBE  CAY     0.00   0.0  0
 WBV  CONST_23  CBC  CBB  CBE  CAY   180.00   0.0  0
 WBV  CONST_24  NAS  CBD  CBE  CAY   180.00   0.0  0
 WBV  CONST_25  NBH  CBD  CBE  CAY     0.00   0.0  0
 WBV  CONST_26  CBD  NBH  CAZ  CAY     0.00   0.0  0
 WBV  CONST_27  CBB  CBE  CAY  CAZ   180.00   0.0  0
 WBV  CONST_28  CBD  CBE  CAY  CAZ     0.00   0.0  0
 WBV  CONST_29  CBE  CBD  NBH  CAZ     0.00   0.0  0
 WBV  CONST_30  NAS  CBD  NBH  CAZ   180.00   0.0  0
 WBV  CONST_31  CBD  CBE  CBB  CBA   180.00   0.0  0
 WBV  CONST_32  NAS  CAW  CBC  CBB     0.00   0.0  0
 WBV  CONST_33  NAS  CBD  CBE  CBB     0.00   0.0  0
 WBV  CONST_34  NBH  CBD  CBE  CBB   180.00   0.0  0
 WBV  CONST_35  CBD  CBE  CBB  CBC     0.00   0.0  0
 WBV  CONST_36  CBD  NAS  CAW  CBC     0.00   0.0  0
 WBV  CONST_37  NBH  CAZ  CAY  CBE     0.00   0.0  0
 WBV  CONST_38  CBB  CBC  CAW  CAA   180.00   0.0  0
 WBV  CONST_39  CBD  NAS  CAW  CAA   180.00   0.0  0
 WBV  CONST_40  CBB  CBE  CAY  CAB     0.00   0.0  0
 WBV  CONST_41  CBD  CBE  CAY  CAB   180.00   0.0  0
 WBV  CONST_42  NBH  CAZ  CAY  CAB   180.00   0.0  0
 WBV  CONST_43  CBE  CAY  CAZ  CAC   180.00   0.0  0
 WBV  CONST_44  CBD  NBH  CAZ  CAC   180.00   0.0  0
 WBV  CONST_45  CAO  NAR  NBG  CAD   180.00   0.0  0
 WBV  CONST_46  CAX  CAP  NBG  CAD   180.00   0.0  0
 WBV  CONST_47  CLA  CAV  CAK  CAM   180.00   0.0  0
 WBV  CONST_48  CLA  CAV  CAL  CAN   180.00   0.0  0
 WBV  CONST_49  NAR  CAO  CAX  CAQ   180.00   0.0  0
 WBV  CONST_50  NBG  CAP  CAX  CAQ   180.00   0.0  0
 WBV  CONST_51  CBE  CBD  NBH  CAQ   180.00   0.0  0
 WBV  CONST_52  NAS  CBD  NBH  CAQ     0.00   0.0  0
 WBV  CONST_53  CAY  CAZ  NBH  CAQ   180.00   0.0  0
 WBV  CONST_54  CBF  CBC  CBB  CBA     0.00   0.0  0
 WBV  CONST_55  CBF  CBC  CBB  CBE   180.00   0.0  0
 WBV  CONST_56  NAS  CAW  CBC  CBF   180.00   0.0  0
 WBV  CONST_57  H23  CAL  CAV  CAK   180.00   0.0  0
 WBV  CONST_58  H22  CAK  CAV  CAL   180.00   0.0  0
 WBV  CONST_59  H25  CAN  CBA  CAM   180.00   0.0  0
 WBV  CONST_60  H24  CAM  CBA  CAN   180.00   0.0  0
 WBV  CONST_61  H27  CAP  CAX  CAO   180.00   0.0  0
 WBV  CONST_62  H26  CAO  CAX  CAP   180.00   0.0  0
 WBV  CONST_63  H25  CAN  CAL  CAV   180.00   0.0  0
 WBV  CONST_64  H24  CAM  CAK  CAV   180.00   0.0  0
 WBV  CONST_65  H23  CAL  CAN  CBA   180.00   0.0  0
 WBV  CONST_66  H22  CAK  CAM  CBA   180.00   0.0  0
 WBV  CONST_67  H25  CAN  CBA  CBB     0.00   0.0  0
 WBV  CONST_68  H24  CAM  CBA  CBB     0.00   0.0  0
 WBV  CONST_69  H27  CAP  NBG  NAR   180.00   0.0  0
 WBV  CONST_70  H26  CAO  NAR  NBG   180.00   0.0  0
 WBV  Var_01    NBH  CAQ  CAX  CAO   -69.20  30.0  2
 WBV  Var_02    NBH  CAQ  CAX  CAP   110.26  30.0  2
 WBV  Var_03    CBD  NBH  CAQ  CAX    85.98  30.0  2
 WBV  Var_04    CAZ  NBH  CAQ  CAX   -86.18  30.0  2
 WBV  Var_05    H28  CAQ  CAX  CAO    51.26  30.0  2
 WBV  Var_06    H29  CAQ  CAX  CAO   168.80  30.0  2
 WBV  Var_07    H10  CAD  NBG  CAP  -120.45  30.0  2
 WBV  Var_08    H11  CAD  NBG  CAP    -0.89  30.0  2
 WBV  Var_09    H12  CAD  NBG  CAP   118.71  30.0  2
 WBV  Var_10    H28  CAQ  CAX  CAP  -129.28  30.0  2
 WBV  Var_11    H29  CAQ  CAX  CAP   -11.74  30.0  2
 WBV  Var_12    H7   CAC  CAZ  CAY   118.85  30.0  2
 WBV  Var_13    H8   CAC  CAZ  CAY  -120.92  30.0  2
 WBV  Var_14    H9   CAC  CAZ  CAY    -0.93  30.0  2
 WBV  Var_15    H4   CAB  CAY  CAZ  -108.88  30.0  2
 WBV  Var_16    H5   CAB  CAY  CAZ    11.57  30.0  2
 WBV  Var_17    H6   CAB  CAY  CAZ   131.27  30.0  2
 WBV  Var_18    H28  CAQ  NBH  CAZ   151.53  30.0  2
 WBV  Var_19    H29  CAQ  NBH  CAZ    36.72  30.0  2
 WBV  Var_20    H1   CAA  CAW  CBC   157.88  30.0  2
 WBV  Var_21    H2   CAA  CAW  CBC   -83.59  30.0  2
 WBV  Var_22    H3   CAA  CAW  CBC    36.74  30.0  2
 WBV  Var_23    H28  CAQ  NBH  CBD   -36.31  30.0  2
 WBV  Var_24    H29  CAQ  NBH  CBD  -151.13  30.0  2
 WBV  Var_25    H4   CAB  CAY  CBE    72.79  30.0  2
 WBV  Var_26    H5   CAB  CAY  CBE  -166.77  30.0  2
 WBV  Var_27    H6   CAB  CAY  CBE   -47.07  30.0  2
 WBV  Var_28    H10  CAD  NBG  NAR    59.80  30.0  2
 WBV  Var_29    H11  CAD  NBG  NAR   179.37  30.0  2
 WBV  Var_30    H12  CAD  NBG  NAR   -61.03  30.0  2
 WBV  Var_31    H1   CAA  CAW  NAS   -22.91  30.0  2
 WBV  Var_32    H2   CAA  CAW  NAS    95.62  30.0  2
 WBV  Var_33    H3   CAA  CAW  NAS  -144.05  30.0  2
 WBV  Var_34    H7   CAC  CAZ  NBH   -61.11  30.0  2
 WBV  Var_35    H8   CAC  CAZ  NBH    59.12  30.0  2
 WBV  Var_36    H9   CAC  CAZ  NBH   179.11  30.0  2
 WBV  Var_37    CBF  OAT  CBI  CAE   -69.73  30.0  3
 WBV  Var_38    CBF  OAT  CBI  CAF    54.45  30.0  3
 WBV  Var_39    CBF  OAT  CBI  CAG   172.36  30.0  3
 WBV  Var_40    H16  CAF  CBI  CAE   -64.44  30.0  3
 WBV  Var_41    H17  CAF  CBI  CAE    54.53  30.0  3
 WBV  Var_42    H18  CAF  CBI  CAE   176.41  30.0  3
 WBV  Var_43    H19  CAG  CBI  CAE    59.83  30.0  3
 WBV  Var_44    H20  CAG  CBI  CAE   179.72  30.0  3
 WBV  Var_45    H21  CAG  CBI  CAE   -59.87  30.0  3
 WBV  Var_46    H19  CAG  CBI  CAF   -60.36  30.0  3
 WBV  Var_47    H20  CAG  CBI  CAF    59.54  30.0  3
 WBV  Var_48    H21  CAG  CBI  CAF   179.94  30.0  3
 WBV  Var_49    H13  CAE  CBI  CAF    63.90  30.0  3
 WBV  Var_50    H14  CAE  CBI  CAF  -176.64  30.0  3
 WBV  Var_51    H15  CAE  CBI  CAF   -55.55  30.0  3
 WBV  Var_52    H16  CAF  CBI  CAG    55.43  30.0  3
 WBV  Var_53    H17  CAF  CBI  CAG   174.40  30.0  3
 WBV  Var_54    H18  CAF  CBI  CAG   -63.71  30.0  3
 WBV  Var_55    H13  CAE  CBI  CAG   -56.04  30.0  3
 WBV  Var_56    H14  CAE  CBI  CAG    63.41  30.0  3
 WBV  Var_57    H15  CAE  CBI  CAG  -175.49  30.0  3
 WBV  Var_58    H16  CAF  CBI  OAT   169.94  30.0  3
 WBV  Var_59    H17  CAF  CBI  OAT   -71.09  30.0  3
 WBV  Var_60    H18  CAF  CBI  OAT    50.79  30.0  3
 WBV  Var_61    H19  CAG  CBI  OAT   179.87  30.0  3
 WBV  Var_62    H20  CAG  CBI  OAT   -60.23  30.0  3
 WBV  Var_63    H21  CAG  CBI  OAT    60.17  30.0  3
 WBV  Var_64    H13  CAE  CBI  OAT  -170.64  30.0  3
 WBV  Var_65    H14  CAE  CBI  OAT   -51.18  30.0  3
 WBV  Var_66    H15  CAE  CBI  OAT    69.91  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
 WBV  chir_01  CBF  CAU  CBC  OAT  positiv

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
 WBV  plan-1  CAD  0.020
 WBV  plan-1  CAO  0.020
 WBV  plan-1  CAP  0.020
 WBV  plan-1  CAQ  0.020
 WBV  plan-1  CAX  0.020
 WBV  plan-1  NAR  0.020
 WBV  plan-1  NBG  0.020
 WBV  plan-1  H26  0.020
 WBV  plan-1  H27  0.020
 WBV  plan-2  CAK  0.020
 WBV  plan-2  CAL  0.020
 WBV  plan-2  CAM  0.020
 WBV  plan-2  CAN  0.020
 WBV  plan-2  CAV  0.020
 WBV  plan-2  CBA  0.020
 WBV  plan-2  CBB  0.020
 WBV  plan-2  CLA  0.020
 WBV  plan-2  H22  0.020
 WBV  plan-2  H23  0.020
 WBV  plan-2  H24  0.020
 WBV  plan-2  H25  0.020
 WBV  plan-3  CAA  0.020
 WBV  plan-3  CAB  0.020
 WBV  plan-3  CAC  0.020
 WBV  plan-3  CAQ  0.020
 WBV  plan-3  CAW  0.020
 WBV  plan-3  CAY  0.020
 WBV  plan-3  CAZ  0.020
 WBV  plan-3  CBA  0.020
 WBV  plan-3  CBB  0.020
 WBV  plan-3  CBC  0.020
 WBV  plan-3  CBD  0.020
 WBV  plan-3  CBE  0.020
 WBV  plan-3  CBF  0.020
 WBV  plan-3  NAS  0.020
 WBV  plan-3  NBH  0.020
 WBV  plan-4  CAU  0.020
 WBV  plan-4  CBF  0.020
 WBV  plan-4  OAI  0.020
 WBV  plan-4  OAH  0.020

