# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 17:42:51 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: ~{N}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)C(=O)N(C)c2cc(N3CCCCC3)c(N[S](=O)(=O)c4ccc5CCCCc5c4)cc12
#
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
 WGX  WGX  ~{N}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-piperidin-1-yl-quinoxalin-6-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide  ligand  64  34  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WGX
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
 WGX  CAA  C  CH3   0  -0.567  -2.4235  -2.5936   3.0897
 WGX  CAB  C  CH3   0  -0.567  -3.6411  -1.0463  -2.2604
 WGX  CAG  C  CR16  0  -0.278   3.8283   0.8187  -0.8453
 WGX  CAH  C  CR16  0  -0.249   3.3439   1.2124   0.3877
 WGX  CAI  C  CR16  0  -0.264   1.9999  -0.7950   0.4448
 WGX  CAJ  C  CR16  0  -0.384  -1.2992  -0.2952   1.9370
 WGX  CAK  C  CR16  0  -0.395  -1.9001   0.4679  -0.6478
 WGX  CAL  C  CH2   0  -0.442   0.3351   4.6980  -1.9874
 WGX  CAM  C  CH2   0  -0.447   3.6558  -2.1463  -3.2366
 WGX  CAN  C  CH2   0  -0.447   2.2179  -2.5292  -2.9206
 WGX  CAO  C  CH2   0  -0.439  -0.5682   4.8177  -0.7655
 WGX  CAP  C  CH2   0  -0.437   1.2304   3.4698  -1.8726
 WGX  CAQ  C  CH2   0  -0.500   3.9197  -0.7021  -2.8331
 WGX  CAR  C  CH2   0  -0.498   1.9733  -2.4578  -1.4204
 WGX  CAS  C  CH2   0  -0.292  -1.3329   3.5263  -0.5249
 WGX  CAT  C  CH2   0  -0.292   0.4049   2.2220  -1.6064
 WGX  CAV  C  CR6   0   0.078   3.3997  -0.3579  -1.4618
 WGX  CAW  C  CR6   0   0.090   2.4711  -1.1739  -0.8082
 WGX  CAX  C  CR6   0   0.208  -0.6911   0.8232   1.3888
 WGX  CAY  C  CR6   0  -0.201   2.4256   0.3884   1.0270
 WGX  CAZ  C  CR6   0   0.299  -1.0016   1.2238   0.0891
 WGX  CBA  C  CR6   0   0.447  -3.6463  -2.9639   1.0336
 WGX  CBB  C  CR6   0   0.447  -3.9696  -2.5535  -0.3947
 WGX  CBC  C  CR66  0   0.374  -2.1771  -1.0658   1.1844
 WGX  CBD  C  CR66  0   0.383  -2.4789  -0.6850  -0.1301
 WGX  NAU  N  NC1   0  -0.781   0.2297   1.5939   2.1315
 WGX  NBE  N  NT    0  -0.526  -0.4012   2.4067  -0.4043
 WGX  NBF  N  NR6   0  -0.576  -2.7640  -2.2057   1.7293
 WGX  NBG  N  NR6   0  -0.576  -3.3596  -1.4504  -0.8917
 WGX  OAD  O  O     0  -0.443  -4.7519  -3.2373  -1.0199
 WGX  OAE  O  OS    0  -0.641   1.4008  -0.2864   3.3396
 WGX  OAF  O  OS    0  -0.648   2.4754   1.9783   3.1244
 WGX  SBH  S  S     0   1.340   1.6954   0.8966   2.5507
 WGX  H1   H  HCH3  0   0.291  -2.9337  -3.5159   3.3377
 WGX  H2   H  HCH3  0   0.265  -1.3497  -2.7516   3.1803
 WGX  H3   H  HCH3  0   0.269  -2.7327  -1.8230   3.7944
 WGX  H4   H  HCH3  0   0.291  -4.3222  -1.7569  -2.7113
 WGX  H5   H  HCH3  0   0.267  -4.1029  -0.0601  -2.2798
 WGX  H6   H  HCH3  0   0.265  -2.7226  -1.0229  -2.8451
 WGX  H8   H  HCR6  0   0.280   3.6795   2.1370   0.8368
 WGX  H9   H  HCR6  0   0.274   1.2943  -1.4384   0.9554
 WGX  H10  H  HCR6  0   0.301  -1.0829  -0.5562   2.9603
 WGX  H11  H  HCR6  0   0.289  -2.1353   0.7925  -1.6518
 WGX  H12  H  HCH2  0   0.213  -0.2832   4.6117  -2.8875
 WGX  H13  H  HCH2  0   0.235   0.9364   5.6018  -2.1061
 WGX  H14  H  HCH2  0   0.226   4.3376  -2.8147  -2.7016
 WGX  H15  H  HCH2  0   0.241   3.8665  -2.2710  -4.3000
 WGX  H16  H  HCH2  0   0.224   1.5349  -1.8510  -3.4417
 WGX  H17  H  HCH2  0   0.242   1.9956  -3.5353  -3.2804
 WGX  H18  H  HCH2  0   0.220   0.0321   5.0440   0.1207
 WGX  H19  H  HCH2  0   0.235  -1.2791   5.6375  -0.8885
 WGX  H20  H  HCH2  0   0.232   1.8139   3.3271  -2.7848
 WGX  H21  H  HCH2  0   0.220   1.9446   3.6012  -1.0544
 WGX  H22  H  HCH2  0   0.256   4.9873  -0.4757  -2.8840
 WGX  H23  H  HCH2  0   0.251   3.4396  -0.0318  -3.5545
 WGX  H24  H  HCH2  0   0.249   0.9098  -2.5764  -1.1997
 WGX  H25  H  HCH2  0   0.251   2.4769  -3.2979  -0.9310
 WGX  H26  H  HCH2  0   0.248  -1.9150   3.5959   0.3961
 WGX  H27  H  HCH2  0   0.207  -2.0482   3.3630  -1.3472
 WGX  H28  H  HCH2  0   0.202  -0.2255   2.0095  -2.4851
 WGX  H29  H  HCH2  0   0.256   1.0575   1.3606  -1.4609
 WGX  H30  H  HNC1  0   0.406   0.4098   2.4656   1.6278
 WGX  OAC  O  O     0  -0.442  -4.1872  -3.9540   1.4774
 WGX  H7   H  HCR6  0   0.260   4.5519   1.4471  -1.3510

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
 WGX  OAD  CBB  double    1.213  0.020  1.213
 WGX  CAB  NBG  single    1.455  0.020  1.455
 WGX  CBB  NBG  single    1.355  0.020  1.355
 WGX  CBB  CBA  single    1.521  0.020  1.521
 WGX  OAC  CBA  double    1.212  0.020  1.212
 WGX  NBG  CBD  single    1.393  0.020  1.393
 WGX  CBA  NBF  single    1.355  0.020  1.355
 WGX  CBD  CAK  aromatic  1.390  0.020  1.390
 WGX  CBD  CBC  aromatic  1.401  0.020  1.401
 WGX  NBF  CBC  single    1.393  0.020  1.393
 WGX  NBF  CAA  single    1.455  0.020  1.455
 WGX  CAK  CAZ  aromatic  1.386  0.020  1.386
 WGX  CBC  CAJ  aromatic  1.390  0.020  1.390
 WGX  CAZ  NBE  single    1.415  0.020  1.415
 WGX  CAZ  CAX  aromatic  1.395  0.020  1.395
 WGX  CAJ  CAX  aromatic  1.386  0.020  1.386
 WGX  CAT  NBE  single    1.459  0.020  1.459
 WGX  CAT  CAP  single    1.520  0.020  1.520
 WGX  NBE  CAS  single    1.462  0.020  1.462
 WGX  CAX  NAU  single    1.412  0.020  1.412
 WGX  CAS  CAO  single    1.520  0.020  1.520
 WGX  CAL  CAP  single    1.524  0.020  1.524
 WGX  CAL  CAO  single    1.524  0.020  1.524
 WGX  NAU  SBH  single    1.676  0.020  1.676
 WGX  OAF  SBH  double    1.452  0.020  1.452
 WGX  SBH  CAY  single    1.764  0.020  1.764
 WGX  SBH  OAE  double    1.452  0.020  1.452
 WGX  CAY  CAH  aromatic  1.390  0.020  1.390
 WGX  CAY  CAI  aromatic  1.386  0.020  1.386
 WGX  CAH  CAG  aromatic  1.382  0.020  1.382
 WGX  CAI  CAW  aromatic  1.391  0.020  1.391
 WGX  CAG  CAV  aromatic  1.396  0.020  1.396
 WGX  CAW  CAV  aromatic  1.398  0.020  1.398
 WGX  CAW  CAR  single    1.507  0.020  1.507
 WGX  CAN  CAR  single    1.522  0.020  1.522
 WGX  CAN  CAM  single    1.521  0.020  1.521
 WGX  CAV  CAQ  single    1.506  0.020  1.506
 WGX  CAQ  CAM  single    1.523  0.020  1.523
 WGX  CAA  H1   single    0.970  0.020  1.090
 WGX  CAA  H2   single    0.970  0.020  1.090
 WGX  CAA  H3   single    0.970  0.020  1.090
 WGX  CAB  H4   single    0.970  0.020  1.090
 WGX  CAB  H5   single    0.970  0.020  1.090
 WGX  CAB  H6   single    0.970  0.020  1.090
 WGX  CAG  H7   single    0.930  0.020  1.080
 WGX  CAH  H8   single    0.930  0.020  1.080
 WGX  CAI  H9   single    0.930  0.020  1.080
 WGX  CAJ  H10  single    0.930  0.020  1.080
 WGX  CAK  H11  single    0.930  0.020  1.080
 WGX  CAL  H12  single    0.970  0.020  1.090
 WGX  CAL  H13  single    0.970  0.020  1.090
 WGX  CAM  H14  single    0.970  0.020  1.090
 WGX  CAM  H15  single    0.970  0.020  1.090
 WGX  CAN  H16  single    0.970  0.020  1.090
 WGX  CAN  H17  single    0.970  0.020  1.090
 WGX  CAO  H18  single    0.970  0.020  1.090
 WGX  CAO  H19  single    0.970  0.020  1.090
 WGX  CAP  H20  single    0.970  0.020  1.090
 WGX  CAP  H21  single    0.970  0.020  1.090
 WGX  CAQ  H22  single    0.970  0.020  1.090
 WGX  CAQ  H23  single    0.970  0.020  1.090
 WGX  CAR  H24  single    0.970  0.020  1.090
 WGX  CAR  H25  single    0.970  0.020  1.090
 WGX  CAS  H26  single    0.970  0.020  1.090
 WGX  CAS  H27  single    0.970  0.020  1.090
 WGX  CAT  H28  single    0.970  0.020  1.090
 WGX  CAT  H29  single    0.970  0.020  1.090
 WGX  NAU  H30  single    0.890  0.020  1.040

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
 WGX  H3   CAA  H2   109.19  3.000
 WGX  H3   CAA  H1   108.71  3.000
 WGX  H2   CAA  H1   108.78  3.000
 WGX  H3   CAA  NBF  110.48  3.000
 WGX  H2   CAA  NBF  110.31  3.000
 WGX  H1   CAA  NBF  109.33  3.000
 WGX  H6   CAB  H5   109.18  3.000
 WGX  H6   CAB  H4   108.73  3.000
 WGX  H5   CAB  H4   108.67  3.000
 WGX  H6   CAB  NBG  110.36  3.000
 WGX  H5   CAB  NBG  110.51  3.000
 WGX  H4   CAB  NBG  109.35  3.000
 WGX  H7   CAG  CAV  119.19  3.000
 WGX  H7   CAG  CAH  119.03  3.000
 WGX  CAV  CAG  CAH  121.77  3.000
 WGX  H8   CAH  CAY  121.40  3.000
 WGX  H8   CAH  CAG  120.35  3.000
 WGX  CAY  CAH  CAG  118.25  3.000
 WGX  H9   CAI  CAY  120.62  3.000
 WGX  H9   CAI  CAW  118.92  3.000
 WGX  CAY  CAI  CAW  120.46  3.000
 WGX  H10  CAJ  CBC  120.44  3.000
 WGX  H10  CAJ  CAX  118.86  3.000
 WGX  CBC  CAJ  CAX  120.69  3.000
 WGX  H11  CAK  CBD  120.29  3.000
 WGX  H11  CAK  CAZ  118.10  3.000
 WGX  CBD  CAK  CAZ  121.61  3.000
 WGX  H13  CAL  H12  106.66  3.000
 WGX  H13  CAL  CAP  110.59  3.000
 WGX  H12  CAL  CAP  109.27  3.000
 WGX  H13  CAL  CAO  110.39  3.000
 WGX  H12  CAL  CAO  109.29  3.000
 WGX  CAP  CAL  CAO  110.55  3.000
 WGX  H15  CAM  H14  106.64  3.000
 WGX  H15  CAM  CAQ  109.46  3.000
 WGX  H14  CAM  CAQ  109.98  3.000
 WGX  H15  CAM  CAN  110.87  3.000
 WGX  H14  CAM  CAN  109.48  3.000
 WGX  CAQ  CAM  CAN  110.34  3.000
 WGX  H17  CAN  H16  106.69  3.000
 WGX  H17  CAN  CAR  109.61  3.000
 WGX  H16  CAN  CAR  109.88  3.000
 WGX  H17  CAN  CAM  110.86  3.000
 WGX  H16  CAN  CAM  109.56  3.000
 WGX  CAR  CAN  CAM  110.18  3.000
 WGX  H19  CAO  H18  107.05  3.000
 WGX  H19  CAO  CAS  109.15  3.000
 WGX  H18  CAO  CAS  108.88  3.000
 WGX  H19  CAO  CAL  110.76  3.000
 WGX  H18  CAO  CAL  109.91  3.000
 WGX  CAS  CAO  CAL  111.00  3.000
 WGX  H21  CAP  H20  106.95  3.000
 WGX  H21  CAP  CAT  108.80  3.000
 WGX  H20  CAP  CAT  109.23  3.000
 WGX  H21  CAP  CAL  110.06  3.000
 WGX  H20  CAP  CAL  110.86  3.000
 WGX  CAT  CAP  CAL  110.84  3.000
 WGX  H23  CAQ  H22  105.71  3.000
 WGX  H23  CAQ  CAV  107.96  3.000
 WGX  H22  CAQ  CAV  109.41  3.000
 WGX  H23  CAQ  CAM  109.26  3.000
 WGX  H22  CAQ  CAM  110.71  3.000
 WGX  CAV  CAQ  CAM  113.47  3.000
 WGX  H25  CAR  H24  105.91  3.000
 WGX  H25  CAR  CAW  108.67  3.000
 WGX  H24  CAR  CAW  109.39  3.000
 WGX  H25  CAR  CAN  109.31  3.000
 WGX  H24  CAR  CAN  110.51  3.000
 WGX  CAW  CAR  CAN  112.79  3.000
 WGX  H27  CAS  H26  107.03  3.000
 WGX  H27  CAS  NBE  111.21  3.000
 WGX  H26  CAS  NBE  108.61  3.000
 WGX  H27  CAS  CAO  109.53  3.000
 WGX  H26  CAS  CAO  110.34  3.000
 WGX  NBE  CAS  CAO  110.07  3.000
 WGX  H29  CAT  H28  107.24  3.000
 WGX  H29  CAT  NBE  108.70  3.000
 WGX  H28  CAT  NBE  111.42  3.000
 WGX  H29  CAT  CAP  110.29  3.000
 WGX  H28  CAT  CAP  109.24  3.000
 WGX  NBE  CAT  CAP  109.91  3.000
 WGX  CAW  CAV  CAQ  121.42  3.000
 WGX  CAQ  CAV  CAG  119.26  3.000
 WGX  CAW  CAV  CAG  119.30  3.000
 WGX  CAV  CAW  CAR  121.78  3.000
 WGX  CAR  CAW  CAI  119.08  3.000
 WGX  CAV  CAW  CAI  119.14  3.000
 WGX  NAU  CAX  CAZ  118.59  3.000
 WGX  NAU  CAX  CAJ  121.24  3.000
 WGX  CAZ  CAX  CAJ  120.17  3.000
 WGX  SBH  CAY  CAI  118.79  3.000
 WGX  CAI  CAY  CAH  121.06  3.000
 WGX  SBH  CAY  CAH  120.00  3.000
 WGX  NBE  CAZ  CAX  118.06  3.000
 WGX  CAX  CAZ  CAK  118.88  3.000
 WGX  NBE  CAZ  CAK  123.05  3.000
 WGX  OAC  CBA  NBF  124.01  3.000
 WGX  NBF  CBA  CBB  118.00  3.000
 WGX  OAC  CBA  CBB  117.99  3.000
 WGX  OAD  CBB  NBG  124.08  3.000
 WGX  NBG  CBB  CBA  117.93  3.000
 WGX  OAD  CBB  CBA  117.99  3.000
 WGX  NBF  CBC  CBD  119.90  3.000
 WGX  NBF  CBC  CAJ  120.54  3.000
 WGX  CBD  CBC  CAJ  119.56  3.000
 WGX  NBG  CBD  CBC  119.97  3.000
 WGX  CBC  CBD  CAK  119.02  3.000
 WGX  NBG  CBD  CAK  121.01  3.000
 WGX  H30  NAU  SBH  108.89  3.000
 WGX  H30  NAU  CAX  108.73  3.000
 WGX  SBH  NAU  CAX  118.34  3.000
 WGX  CAZ  NBE  CAT  114.57  3.000
 WGX  CAT  NBE  CAS  112.40  3.000
 WGX  CAZ  NBE  CAS  113.49  3.000
 WGX  CBC  NBF  CBA  122.09  3.000
 WGX  CBC  NBF  CAA  119.03  3.000
 WGX  CBA  NBF  CAA  118.89  3.000
 WGX  CBD  NBG  CBB  122.09  3.000
 WGX  CBD  NBG  CAB  118.95  3.000
 WGX  CBB  NBG  CAB  118.96  3.000
 WGX  OAF  SBH  OAE  120.09  3.000
 WGX  OAE  SBH  NAU  107.30  3.000
 WGX  OAF  SBH  NAU  104.99  3.000
 WGX  OAE  SBH  CAY  108.57  3.000
 WGX  OAF  SBH  CAY  109.48  3.000
 WGX  NAU  SBH  CAY  105.41  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
 WGX  CONST_01  CAI  CAY  CAH  CAG    0.00   0.0  0
 WGX  CONST_02  CAI  CAW  CAV  CAG    0.00   0.0  0
 WGX  CONST_03  CAW  CAI  CAY  CAH    0.00   0.0  0
 WGX  CONST_04  CAW  CAV  CAG  CAH    0.00   0.0  0
 WGX  CONST_05  CAK  CBD  CBC  CAJ    0.00   0.0  0
 WGX  CONST_06  CAK  CAZ  CAX  CAJ    0.00   0.0  0
 WGX  CONST_07  CAY  CAH  CAG  CAV    0.00   0.0  0
 WGX  CONST_08  CAY  CAI  CAW  CAV    0.00   0.0  0
 WGX  CONST_09  CBD  CAK  CAZ  CAX    0.00   0.0  0
 WGX  CONST_10  CBD  CBC  CAJ  CAX    0.00   0.0  0
 WGX  CONST_11  CBC  CBD  CAK  CAZ    0.00   0.0  0
 WGX  CONST_12  CBC  CAJ  CAX  CAZ    0.00   0.0  0
 WGX  CONST_13  NBE  CAZ  CAX  CAJ  180.00   0.0  0
 WGX  CONST_14  NBE  CAZ  CAK  CBD  180.00   0.0  0
 WGX  CONST_15  CBD  NBG  CBB  CBA    0.00   0.0  0
 WGX  CONST_16  CBC  NBF  CBA  CBB    0.00   0.0  0
 WGX  CONST_17  SBH  CAY  CAH  CAG  180.00   0.0  0
 WGX  CONST_18  NAU  CAX  CAZ  CAK  180.00   0.0  0
 WGX  CONST_19  SBH  CAY  CAI  CAW  180.00   0.0  0
 WGX  CONST_20  NAU  CAX  CAJ  CBC  180.00   0.0  0
 WGX  CONST_21  NBE  CAZ  CAX  NAU    0.00   0.0  0
 WGX  CONST_22  CBB  CBA  NBF  CAA  180.00   0.0  0
 WGX  CONST_23  CBA  CBB  NBG  CAB  180.00   0.0  0
 WGX  CONST_24  OAC  CBA  NBF  CBC  180.00   0.0  0
 WGX  CONST_25  OAD  CBB  NBG  CBD  180.00   0.0  0
 WGX  CONST_26  H9   CAI  CAY  CAH  180.00   0.0  0
 WGX  CONST_27  H8   CAH  CAY  CAI  180.00   0.0  0
 WGX  CONST_28  H7   CAG  CAV  CAQ    0.00   0.0  0
 WGX  CONST_29  H11  CAK  CAZ  CAX  180.00   0.0  0
 WGX  CONST_30  H10  CAJ  CAX  CAZ  180.00   0.0  0
 WGX  CONST_33  OAC  CBA  NBF  CAA    0.00   0.0  0
 WGX  CONST_34  OAD  CBB  NBG  CAB    0.00   0.0  0
 WGX  CONST_35  H30  NAU  CAX  CAJ  180.00   0.0  0
 WGX  Var_01    CAM  CAQ  CAV  CAG  165.64  30.0  1
 WGX  Var_02    CAN  CAR  CAW  CAI  162.13  30.0  1
 WGX  Var_03    CAT  NBE  CAZ  CAK  -60.47  30.0  2
 WGX  Var_04    NBE  CAT  CAP  CAL  -56.46  30.0  1
 WGX  Var_05    NBE  CAS  CAO  CAL   55.66  30.0  1
 WGX  Var_06    CAW  CAR  CAN  CAM   48.27  30.0  1
 WGX  Var_07    CAV  CAQ  CAM  CAN   46.11  30.0  1
 WGX  Var_08    CAZ  NBE  CAS  CAO  167.78  30.0  1
 WGX  Var_09    CAT  CAP  CAL  CAO   53.33  30.0  1
 WGX  Var_10    CAS  CAO  CAL  CAP  -52.95  30.0  1
 WGX  Var_11    CAR  CAN  CAM  CAQ  -63.13  30.0  1
 WGX  Var_12    NAU  SBH  CAY  CAH   95.72  30.0  3
 WGX  Var_13    CAY  SBH  NAU  CAX   56.55  30.0  3
 WGX  Var_14    H1   CAA  NBF  CBA    2.46  30.0  3
 WGX  Var_15    H4   CAB  NBG  CBB   -1.70  30.0  3

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
 WGX  plan-1  CAG  0.020
 WGX  plan-1  CAH  0.020
 WGX  plan-1  CAI  0.020
 WGX  plan-1  CAQ  0.020
 WGX  plan-1  CAR  0.020
 WGX  plan-1  CAV  0.020
 WGX  plan-1  CAW  0.020
 WGX  plan-1  CAY  0.020
 WGX  plan-1  SBH  0.020
 WGX  plan-1  H8   0.020
 WGX  plan-1  H9   0.020
 WGX  plan-1  H7   0.020
 WGX  plan-2  CAA  0.020
 WGX  plan-2  CAB  0.020
 WGX  plan-2  CAJ  0.020
 WGX  plan-2  CAK  0.020
 WGX  plan-2  CAX  0.020
 WGX  plan-2  CAZ  0.020
 WGX  plan-2  CBA  0.020
 WGX  plan-2  CBB  0.020
 WGX  plan-2  CBC  0.020
 WGX  plan-2  CBD  0.020
 WGX  plan-2  NAU  0.020
 WGX  plan-2  NBE  0.020
 WGX  plan-2  NBF  0.020
 WGX  plan-2  NBG  0.020
 WGX  plan-2  OAD  0.020
 WGX  plan-2  H10  0.020
 WGX  plan-2  H11  0.020
 WGX  plan-2  OAC  0.020
 WGX  plan-3  CAX  0.020
 WGX  plan-3  NAU  0.020
 WGX  plan-3  SBH  0.020
 WGX  plan-3  H30  0.020

