# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 07:07:57 2022
#   Inital geometry file: a 191 line input string
#   Ligand name: [9-[2-carboxy-5-[(4-methylphenyl)methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(O)=O)C(=O)NCc5ccc(C)cc5)=[N+](C)C)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
 OGQ  OGQ  '[9-[2-carboxy-5-[(4-methylphenyl)methylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethyl-azanium'  ligand  71  40  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OGQ
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
 OGQ  CAA  C  CR66   0  -0.029  19.0805  -3.2993  16.8245
 OGQ  CAB  C  CR16   0  -0.307  18.0301  -4.2316  16.6699
 OGQ  CAC  C  CR6    0   0.312  20.4350  -3.6001  16.6088
 OGQ  CAD  C  CR66   0   0.424  18.7190  -2.0084  17.2579
 OGQ  CAE  C  CR16   0  -0.332  16.7352  -3.9032  16.9281
 OGQ  CAF  C  CR6    0  -0.019  20.8196  -4.8915  15.9900
 OGQ  CAG  C  CR66   0  -0.035  21.3788  -2.5708  16.7494
 OGQ  CAH  C  CR16   0  -0.483  17.4182  -1.6470  17.5236
 OGQ  CAJ  C  CR6    0   0.430  16.3837  -2.5907  17.3702
 OGQ  CAK  C  CR16   0  -0.322  20.8438  -4.9539  14.6006
 OGQ  CAL  C  CR6    0  -0.107  21.1272  -6.0135  16.7533
 OGQ  CAM  C  CR16   0  -0.307  22.7641  -2.7323  16.5218
 OGQ  CAN  C  CR66   0   0.424  20.9548  -1.2979  17.1811
 OGQ  CAP  C  CR6    0  -0.015  21.1679  -6.1433  13.9564
 OGQ  CAQ  C  CR16   0  -0.277  21.4354  -7.2020  16.1014
 OGQ  CAR  C  CR16   0  -0.332  23.6450  -1.7115  16.7039
 OGQ  CAS  C  CR16   0  -0.483  21.8223  -0.2467  17.3707
 OGQ  CAT  C  CR16   0  -0.263  21.4453  -7.2741  14.7204
 OGQ  CAU  C  C      0   0.530  21.1974  -6.2732  12.4653
 OGQ  CAV  C  CR6    0   0.431  23.2001  -0.4246  17.1383
 OGQ  CAY  C  CH3    0  -0.547  23.6044   1.8783  17.7578
 OGQ  CAZ  C  CH3    0  -0.547  25.4885   0.3828  17.0742
 OGQ  CBA  C  CH3    0  -0.546  14.0481  -3.2496  17.4557
 OGQ  CBB  C  CH3    0  -0.547  14.7661  -0.9377  18.0787
 OGQ  CBC  C  CR16   0  -0.294  20.6769  -3.2474   8.9544
 OGQ  CBD  C  CR16   0  -0.282  19.1906  -4.8949   9.8396
 OGQ  CBE  C  CR16   0  -0.286  19.6038  -2.6070   8.3451
 OGQ  CBF  C  CR16   0  -0.278  18.1228  -4.2547   9.2333
 OGQ  CBG  C  CH2    0  -0.391  21.6555  -5.1070  10.3448
 OGQ  CBH  C  CH3    0  -0.721  17.1503  -2.4352   7.7890
 OGQ  CBJ  C  CR6    0   0.115  20.4873  -4.4009   9.7036
 OGQ  CBK  C  CR6    0   0.086  18.3100  -3.1010   8.4701
 OGQ  CBL  C  C      0   0.419  21.1219  -5.9094  18.2690
 OGQ  NAO  N  N      1  -0.491  15.1055  -2.2718  17.6281
 OGQ  NAX  N  NT     0  -0.490  24.0723   0.5801  17.3167
 OGQ  NBI  N  NH1    0  -0.633  21.5636  -5.1720  11.7881
 OGQ  OAI  O  O      0  -0.468  19.6554  -1.0588  17.4271
 OGQ  OAW  O  O      0  -0.484  20.9208  -7.3361  11.9270
 OGQ  OBM  O  OC    -1  -0.553  20.8523  -4.7712  18.7075
 OGQ  OBN  O  O      0  -0.557  21.3824  -6.9333  18.9156
 OGQ  H1   H  HCR6   0   0.275  18.2616  -5.2354  16.3395
 OGQ  H2   H  HCR6   0   0.288  15.9748  -4.6581  16.7957
 OGQ  H3   H  HCR6   0   0.296  17.2211  -0.6346  17.8457
 OGQ  H4   H  HCR6   0   0.266  20.5800  -4.0687  14.0332
 OGQ  H5   H  HCR6   0   0.275  23.1339  -3.6954  16.1958
 OGQ  H6   H  HCR6   0   0.257  21.6700  -8.0795  16.6887
 OGQ  H7   H  HCR6   0   0.288  24.6927  -1.8928  16.5168
 OGQ  H8   H  HCR6   0   0.296  21.4196   0.7000  17.7010
 OGQ  H9   H  HCR6   0   0.261  21.6827  -8.2091  14.2307
 OGQ  H10  H  HCH3   0   0.271  24.4485   2.5546  17.8443
 OGQ  H11  H  HCH3   0   0.251  22.8974   2.3133  17.0480
 OGQ  H12  H  HCH3   0   0.252  23.1188   1.8206  18.7342
 OGQ  H13  H  HCH3   0   0.269  26.0160   1.3085  17.2792
 OGQ  H14  H  HCH3   0   0.252  25.9072  -0.3892  17.7224
 OGQ  H15  H  HCH3   0   0.252  25.6866   0.1076  16.0367
 OGQ  H16  H  HCH3   0   0.269  13.0962  -2.7890  17.6991
 OGQ  H17  H  HCH3   0   0.252  13.9909  -3.6071  16.4260
 OGQ  H18  H  HCH3   0   0.252  14.1803  -4.1103  18.1140
 OGQ  H19  H  HCH3   0   0.251  15.0106  -0.1825  17.3281
 OGQ  H20  H  HCH3   0   0.271  13.6996  -0.8840  18.2718
 OGQ  H21  H  HCH3   0   0.252  15.2861  -0.6830  19.0042
 OGQ  H22  H  HCR6   0   0.248  21.6747  -2.8390   8.8412
 OGQ  H23  H  HCR6   0   0.248  19.0125  -5.7932  10.4189
 OGQ  H24  H  HCR6   0   0.244  19.7798  -1.7075   7.7667
 OGQ  H25  H  HCR6   0   0.244  17.1242  -4.6598   9.3516
 OGQ  H26  H  HCH2   0   0.266  21.7381  -6.1248   9.9643
 OGQ  H27  H  HCH2   0   0.271  22.5834  -4.5955  10.0859
 OGQ  H28  H  HCH3   0   0.246  16.8770  -2.9651   6.8741
 OGQ  H29  H  HCH3   0   0.243  16.2661  -2.4211   8.4264
 OGQ  H30  H  HCH3   0   0.243  17.3839  -1.4078   7.5123
 OGQ  H31  H  HNH1   0   0.409  21.8427  -4.3492  12.2970

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
 OGQ  CBH  CBK  single    1.501  0.020  1.501
 OGQ  CBE  CBK  aromatic  1.390  0.020  1.390
 OGQ  CBE  CBC  aromatic  1.390  0.020  1.390
 OGQ  CBK  CBF  aromatic  1.396  0.020  1.396
 OGQ  CBC  CBJ  aromatic  1.389  0.020  1.389
 OGQ  CBF  CBD  aromatic  1.385  0.020  1.385
 OGQ  CBJ  CBD  aromatic  1.394  0.020  1.394
 OGQ  CBJ  CBG  single    1.508  0.020  1.508
 OGQ  CBG  NBI  single    1.448  0.020  1.448
 OGQ  NBI  CAU  single    1.344  0.020  1.344
 OGQ  OAW  CAU  double    1.223  0.020  1.223
 OGQ  CAU  CAP  single    1.497  0.020  1.497
 OGQ  CAP  CAK  aromatic  1.391  0.020  1.391
 OGQ  CAP  CAT  aromatic  1.393  0.020  1.393
 OGQ  CAK  CAF  aromatic  1.391  0.020  1.391
 OGQ  CAT  CAQ  aromatic  1.383  0.020  1.383
 OGQ  CAF  CAC  single    1.483  0.020  1.483
 OGQ  CAF  CAL  aromatic  1.391  0.020  1.391
 OGQ  CAQ  CAL  aromatic  1.390  0.020  1.390
 OGQ  CAB  CAE  double    1.361  0.020  1.361
 OGQ  CAB  CAA  single    1.413  0.020  1.413
 OGQ  CAE  CAJ  single    1.429  0.020  1.429
 OGQ  CAC  CAA  double    1.404  0.020  1.404
 OGQ  CAC  CAG  single    1.404  0.020  1.404
 OGQ  CAL  CBL  single    1.519  0.020  1.519
 OGQ  CBA  NAO  single    1.450  0.020  1.450
 OGQ  CAA  CAD  single    1.409  0.020  1.409
 OGQ  CAJ  NAO  double    1.342  0.020  1.342
 OGQ  CAJ  CAH  single    1.409  0.020  1.409
 OGQ  CAM  CAG  aromatic  1.413  0.020  1.413
 OGQ  CAM  CAR  aromatic  1.361  0.020  1.361
 OGQ  CAG  CAN  aromatic  1.409  0.020  1.409
 OGQ  NAO  CBB  single    1.448  0.020  1.448
 OGQ  CAD  CAH  double    1.376  0.020  1.376
 OGQ  CAD  OAI  single    1.344  0.020  1.344
 OGQ  CAR  CAV  aromatic  1.429  0.020  1.429
 OGQ  CAN  OAI  single    1.344  0.020  1.344
 OGQ  CAN  CAS  aromatic  1.376  0.020  1.376
 OGQ  CBL  OBN  deloc     1.239  0.020  1.239
 OGQ  CBL  OBM  deloc     1.249  0.020  1.249
 OGQ  CAV  CAS  aromatic  1.409  0.020  1.409
 OGQ  CAV  NAX  single    1.342  0.020  1.342
 OGQ  CAZ  NAX  single    1.450  0.020  1.450
 OGQ  NAX  CAY  single    1.449  0.020  1.449
 OGQ  CAB  H1   single    0.930  0.020  1.080
 OGQ  CAE  H2   single    0.930  0.020  1.080
 OGQ  CAH  H3   single    0.930  0.020  1.080
 OGQ  CAK  H4   single    0.930  0.020  1.080
 OGQ  CAM  H5   single    0.930  0.020  1.080
 OGQ  CAQ  H6   single    0.930  0.020  1.080
 OGQ  CAR  H7   single    0.930  0.020  1.080
 OGQ  CAS  H8   single    0.930  0.020  1.080
 OGQ  CAT  H9   single    0.930  0.020  1.080
 OGQ  CAY  H10  single    0.970  0.020  1.090
 OGQ  CAY  H11  single    0.970  0.020  1.090
 OGQ  CAY  H12  single    0.970  0.020  1.090
 OGQ  CAZ  H13  single    0.970  0.020  1.090
 OGQ  CAZ  H14  single    0.970  0.020  1.090
 OGQ  CAZ  H15  single    0.970  0.020  1.090
 OGQ  CBA  H16  single    0.970  0.020  1.090
 OGQ  CBA  H17  single    0.970  0.020  1.090
 OGQ  CBA  H18  single    0.970  0.020  1.090
 OGQ  CBB  H19  single    0.970  0.020  1.090
 OGQ  CBB  H20  single    0.970  0.020  1.090
 OGQ  CBB  H21  single    0.970  0.020  1.090
 OGQ  CBC  H22  single    0.930  0.020  1.080
 OGQ  CBD  H23  single    0.930  0.020  1.080
 OGQ  CBE  H24  single    0.930  0.020  1.080
 OGQ  CBF  H25  single    0.930  0.020  1.080
 OGQ  CBG  H26  single    0.970  0.020  1.090
 OGQ  CBG  H27  single    0.970  0.020  1.090
 OGQ  CBH  H28  single    0.970  0.020  1.090
 OGQ  CBH  H29  single    0.970  0.020  1.090
 OGQ  CBH  H30  single    0.970  0.020  1.090
 OGQ  NBI  H31  single    0.860  0.020  1.020

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
 OGQ  CAD  CAA  CAC  119.41  3.000
 OGQ  CAD  CAA  CAB  116.58  3.000
 OGQ  CAC  CAA  CAB  123.99  3.000
 OGQ  H1   CAB  CAE  119.05  3.000
 OGQ  H1   CAB  CAA  119.11  3.000
 OGQ  CAE  CAB  CAA  121.84  3.000
 OGQ  CAG  CAC  CAF  120.40  3.000
 OGQ  CAG  CAC  CAA  118.44  3.000
 OGQ  CAF  CAC  CAA  120.06  3.000
 OGQ  OAI  CAD  CAH  116.66  3.000
 OGQ  OAI  CAD  CAA  120.48  3.000
 OGQ  CAH  CAD  CAA  122.86  3.000
 OGQ  H2   CAE  CAJ  120.46  3.000
 OGQ  H2   CAE  CAB  118.57  3.000
 OGQ  CAJ  CAE  CAB  120.97  3.000
 OGQ  CAL  CAF  CAK  120.52  3.000
 OGQ  CAL  CAF  CAC  122.06  3.000
 OGQ  CAK  CAF  CAC  117.41  3.000
 OGQ  CAN  CAG  CAM  116.58  3.000
 OGQ  CAN  CAG  CAC  119.39  3.000
 OGQ  CAM  CAG  CAC  124.01  3.000
 OGQ  H3   CAH  CAJ  121.74  3.000
 OGQ  H3   CAH  CAD  118.43  3.000
 OGQ  CAJ  CAH  CAD  119.82  3.000
 OGQ  NAO  CAJ  CAH  121.28  3.000
 OGQ  CAH  CAJ  CAE  117.93  3.000
 OGQ  NAO  CAJ  CAE  120.79  3.000
 OGQ  H4   CAK  CAP  120.83  3.000
 OGQ  H4   CAK  CAF  118.81  3.000
 OGQ  CAP  CAK  CAF  120.34  3.000
 OGQ  CBL  CAL  CAQ  121.82  3.000
 OGQ  CBL  CAL  CAF  119.42  3.000
 OGQ  CAQ  CAL  CAF  118.76  3.000
 OGQ  H5   CAM  CAR  119.14  3.000
 OGQ  H5   CAM  CAG  119.03  3.000
 OGQ  CAR  CAM  CAG  121.83  3.000
 OGQ  OAI  CAN  CAS  116.64  3.000
 OGQ  CAS  CAN  CAG  122.86  3.000
 OGQ  OAI  CAN  CAG  120.50  3.000
 OGQ  CAU  CAP  CAT  118.17  3.000
 OGQ  CAT  CAP  CAK  119.12  3.000
 OGQ  CAU  CAP  CAK  122.69  3.000
 OGQ  H6   CAQ  CAT  119.90  3.000
 OGQ  H6   CAQ  CAL  119.14  3.000
 OGQ  CAT  CAQ  CAL  120.96  3.000
 OGQ  H7   CAR  CAV  120.40  3.000
 OGQ  H7   CAR  CAM  118.62  3.000
 OGQ  CAV  CAR  CAM  120.97  3.000
 OGQ  H8   CAS  CAV  121.71  3.000
 OGQ  H8   CAS  CAN  118.46  3.000
 OGQ  CAV  CAS  CAN  119.83  3.000
 OGQ  H9   CAT  CAQ  119.91  3.000
 OGQ  H9   CAT  CAP  119.81  3.000
 OGQ  CAQ  CAT  CAP  120.27  3.000
 OGQ  OAW  CAU  NBI  123.50  3.000
 OGQ  OAW  CAU  CAP  120.62  3.000
 OGQ  NBI  CAU  CAP  115.87  3.000
 OGQ  NAX  CAV  CAS  121.27  3.000
 OGQ  NAX  CAV  CAR  120.80  3.000
 OGQ  CAS  CAV  CAR  117.93  3.000
 OGQ  H12  CAY  H11  108.31  3.000
 OGQ  H12  CAY  H10  107.91  3.000
 OGQ  H11  CAY  H10  107.89  3.000
 OGQ  H12  CAY  NAX  111.63  3.000
 OGQ  H11  CAY  NAX  111.60  3.000
 OGQ  H10  CAY  NAX  109.37  3.000
 OGQ  H15  CAZ  H14  108.46  3.000
 OGQ  H15  CAZ  H13  107.84  3.000
 OGQ  H14  CAZ  H13  107.74  3.000
 OGQ  H15  CAZ  NAX  111.75  3.000
 OGQ  H14  CAZ  NAX  111.81  3.000
 OGQ  H13  CAZ  NAX  109.09  3.000
 OGQ  H18  CBA  H17  108.48  3.000
 OGQ  H18  CBA  H16  107.80  3.000
 OGQ  H17  CBA  H16  107.73  3.000
 OGQ  H18  CBA  NAO  111.81  3.000
 OGQ  H17  CBA  NAO  111.78  3.000
 OGQ  H16  CBA  NAO  109.07  3.000
 OGQ  H21  CBB  H20  107.80  3.000
 OGQ  H21  CBB  H19  108.33  3.000
 OGQ  H20  CBB  H19  107.94  3.000
 OGQ  H21  CBB  NAO  111.53  3.000
 OGQ  H20  CBB  NAO  109.35  3.000
 OGQ  H19  CBB  NAO  111.75  3.000
 OGQ  H22  CBC  CBJ  119.67  3.000
 OGQ  H22  CBC  CBE  119.42  3.000
 OGQ  CBJ  CBC  CBE  120.91  3.000
 OGQ  H23  CBD  CBJ  119.92  3.000
 OGQ  H23  CBD  CBF  119.37  3.000
 OGQ  CBJ  CBD  CBF  120.71  3.000
 OGQ  H24  CBE  CBK  119.60  3.000
 OGQ  H24  CBE  CBC  119.39  3.000
 OGQ  CBK  CBE  CBC  121.01  3.000
 OGQ  H25  CBF  CBK  119.48  3.000
 OGQ  H25  CBF  CBD  119.33  3.000
 OGQ  CBK  CBF  CBD  121.20  3.000
 OGQ  H27  CBG  H26  106.90  3.000
 OGQ  H27  CBG  NBI  108.16  3.000
 OGQ  H26  CBG  NBI  108.12  3.000
 OGQ  H27  CBG  CBJ  109.79  3.000
 OGQ  H26  CBG  CBJ  110.33  3.000
 OGQ  NBI  CBG  CBJ  113.31  3.000
 OGQ  H30  CBH  H29  108.07  3.000
 OGQ  H30  CBH  H28  107.38  3.000
 OGQ  H29  CBH  H28  107.05  3.000
 OGQ  H30  CBH  CBK  111.59  3.000
 OGQ  H29  CBH  CBK  111.54  3.000
 OGQ  H28  CBH  CBK  111.00  3.000
 OGQ  CBG  CBJ  CBD  120.87  3.000
 OGQ  CBG  CBJ  CBC  120.84  3.000
 OGQ  CBD  CBJ  CBC  118.29  3.000
 OGQ  CBH  CBK  CBF  120.74  3.000
 OGQ  CBF  CBK  CBE  117.88  3.000
 OGQ  CBH  CBK  CBE  121.37  3.000
 OGQ  OBN  CBL  OBM  127.97  3.000
 OGQ  OBM  CBL  CAL  114.42  3.000
 OGQ  OBN  CBL  CAL  117.61  3.000
 OGQ  CBB  NAO  CBA  119.14  3.000
 OGQ  CBB  NAO  CAJ  120.11  3.000
 OGQ  CBA  NAO  CAJ  120.74  3.000
 OGQ  CAZ  NAX  CAY  119.22  3.000
 OGQ  CAY  NAX  CAV  120.09  3.000
 OGQ  CAZ  NAX  CAV  120.69  3.000
 OGQ  H31  NBI  CBG  116.72  3.000
 OGQ  H31  NBI  CAU  119.37  3.000
 OGQ  CBG  NBI  CAU  123.82  3.000
 OGQ  CAN  OAI  CAD  121.66  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
 OGQ  CONST_01  CAT  CAP  CAK  CAF     0.00   0.0  0
 OGQ  CONST_02  CAT  CAQ  CAL  CAF     0.00   0.0  0
 OGQ  CONST_03  CAV  CAR  CAM  CAG     0.00   0.0  0
 OGQ  CONST_04  CAV  CAS  CAN  CAG     0.00   0.0  0
 OGQ  CONST_05  CAQ  CAT  CAP  CAK     0.00   0.0  0
 OGQ  CONST_06  CAQ  CAL  CAF  CAK     0.00   0.0  0
 OGQ  CONST_07  CAP  CAK  CAF  CAL     0.00   0.0  0
 OGQ  CONST_08  CAP  CAT  CAQ  CAL     0.00   0.0  0
 OGQ  CONST_09  CAS  CAN  CAG  CAM     0.00   0.0  0
 OGQ  CONST_10  CAS  CAV  CAR  CAM     0.00   0.0  0
 OGQ  CONST_11  CAR  CAM  CAG  CAN     0.00   0.0  0
 OGQ  CONST_12  CAR  CAV  CAS  CAN     0.00   0.0  0
 OGQ  CONST_13  CBF  CBK  CBE  CBC     0.00   0.0  0
 OGQ  CONST_14  CBF  CBD  CBJ  CBC     0.00   0.0  0
 OGQ  CONST_15  CBE  CBK  CBF  CBD     0.00   0.0  0
 OGQ  CONST_16  CBE  CBC  CBJ  CBD     0.00   0.0  0
 OGQ  CONST_17  CBK  CBE  CBC  CBJ     0.00   0.0  0
 OGQ  CONST_18  CBK  CBF  CBD  CBJ     0.00   0.0  0
 OGQ  CONST_19  CAP  CAK  CAF  CAC   180.00   0.0  0
 OGQ  CONST_20  CAQ  CAL  CAF  CAC   180.00   0.0  0
 OGQ  CONST_21  CBL  CAL  CAF  CAC     0.00   0.0  0
 OGQ  CONST_22  CAU  CAP  CAK  CAF   180.00   0.0  0
 OGQ  CONST_23  CBL  CAL  CAF  CAK   180.00   0.0  0
 OGQ  CONST_24  NAX  CAV  CAR  CAM   180.00   0.0  0
 OGQ  CONST_25  NAX  CAV  CAS  CAN   180.00   0.0  0
 OGQ  CONST_26  CAU  CAP  CAT  CAQ   180.00   0.0  0
 OGQ  CONST_27  CBL  CAL  CAQ  CAT   180.00   0.0  0
 OGQ  CONST_28  CBH  CBK  CBE  CBC   180.00   0.0  0
 OGQ  CONST_29  CBH  CBK  CBF  CBD   180.00   0.0  0
 OGQ  CONST_30  CBG  CBJ  CBC  CBE   180.00   0.0  0
 OGQ  CONST_31  CBG  CBJ  CBD  CBF   180.00   0.0  0
 OGQ  CONST_32  H4   CAK  CAF  CAC     0.00   0.0  0
 OGQ  CONST_33  H5   CAM  CAG  CAC     0.00   0.0  0
 OGQ  CONST_34  H6   CAQ  CAL  CAF   180.00   0.0  0
 OGQ  CONST_35  H7   CAR  CAM  CAG   180.00   0.0  0
 OGQ  CONST_36  H8   CAS  CAN  CAG   180.00   0.0  0
 OGQ  CONST_37  H9   CAT  CAP  CAK   180.00   0.0  0
 OGQ  CONST_38  H23  CBD  CBJ  CBC   180.00   0.0  0
 OGQ  CONST_39  H22  CBC  CBJ  CBD   180.00   0.0  0
 OGQ  CONST_40  H25  CBF  CBK  CBE   180.00   0.0  0
 OGQ  CONST_41  H24  CBE  CBK  CBF   180.00   0.0  0
 OGQ  CONST_42  CAZ  NAX  CAV  CAR     0.00   0.0  0
 OGQ  CONST_43  CAY  NAX  CAV  CAR   180.00   0.0  0
 OGQ  CONST_44  CAZ  NAX  CAV  CAS   180.00   0.0  0
 OGQ  CONST_45  CAY  NAX  CAV  CAS     0.00   0.0  0
 OGQ  CONST_46  CBG  NBI  CAU  CAP   180.00   0.0  0
 OGQ  CONST_47  H31  NBI  CAU  CAP     0.00   0.0  0
 OGQ  CONST_48  OAW  CAU  NBI  CBG     0.00   0.0  0
 OGQ  Var_01    CAJ  CAH  CAD  CAA     0.31   0.0  0
 OGQ  Var_02    CAF  CAC  CAA  CAB     9.66   0.0  0
 OGQ  Var_03    CAK  CAF  CAC  CAA    86.21  30.0  2
 OGQ  Var_04    CBA  NAO  CAJ  CAE    -0.41   0.0  2
 OGQ  Var_05    OBN  CBL  CAL  CAF   179.02  30.0  2
 OGQ  Var_06    NBI  CAU  CAP  CAK    32.39  30.0  2
 OGQ  Var_07    NBI  CBG  CBJ  CBC   118.90  30.0  2
 OGQ  Var_08    H28  CBH  CBK  CBE   100.37  30.0  2
 OGQ  Var_09    CBJ  CBG  NBI  CAU   102.61  30.0  1
 OGQ  Var_10    H16  CBA  NAO  CAJ  -179.04  30.0  3
 OGQ  Var_11    H19  CBB  NAO  CAJ    62.84  30.0  3
 OGQ  Var_12    H13  CAZ  NAX  CAV  -179.76  30.0  3
 OGQ  Var_13    H10  CAY  NAX  CAV   179.98  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
 OGQ  plan-1  CAC  0.020
 OGQ  plan-1  CAF  0.020
 OGQ  plan-1  CAK  0.020
 OGQ  plan-1  CAL  0.020
 OGQ  plan-1  CAP  0.020
 OGQ  plan-1  CAQ  0.020
 OGQ  plan-1  CAT  0.020
 OGQ  plan-1  CAU  0.020
 OGQ  plan-1  CBL  0.020
 OGQ  plan-1  H4   0.020
 OGQ  plan-1  H6   0.020
 OGQ  plan-1  H9   0.020
 OGQ  plan-2  CAA  0.020
 OGQ  plan-2  CAB  0.020
 OGQ  plan-2  CAC  0.020
 OGQ  plan-2  CAD  0.020
 OGQ  plan-2  CAE  0.020
 OGQ  plan-2  CAF  0.020
 OGQ  plan-2  CAG  0.020
 OGQ  plan-2  CAH  0.020
 OGQ  plan-2  CAJ  0.020
 OGQ  plan-2  CAM  0.020
 OGQ  plan-2  CAN  0.020
 OGQ  plan-2  CAR  0.020
 OGQ  plan-2  CAS  0.020
 OGQ  plan-2  CAV  0.020
 OGQ  plan-2  CBA  0.020
 OGQ  plan-2  CBB  0.020
 OGQ  plan-2  NAO  0.020
 OGQ  plan-2  NAX  0.020
 OGQ  plan-2  OAI  0.020
 OGQ  plan-2  H1   0.020
 OGQ  plan-2  H2   0.020
 OGQ  plan-2  H3   0.020
 OGQ  plan-2  H5   0.020
 OGQ  plan-2  H7   0.020
 OGQ  plan-2  H8   0.020
 OGQ  plan-3  CBC  0.020
 OGQ  plan-3  CBD  0.020
 OGQ  plan-3  CBE  0.020
 OGQ  plan-3  CBF  0.020
 OGQ  plan-3  CBG  0.020
 OGQ  plan-3  CBH  0.020
 OGQ  plan-3  CBJ  0.020
 OGQ  plan-3  CBK  0.020
 OGQ  plan-3  H22  0.020
 OGQ  plan-3  H23  0.020
 OGQ  plan-3  H24  0.020
 OGQ  plan-3  H25  0.020
 OGQ  plan-4  CAP  0.020
 OGQ  plan-4  CAU  0.020
 OGQ  plan-4  CBG  0.020
 OGQ  plan-4  NBI  0.020
 OGQ  plan-4  OAW  0.020
 OGQ  plan-4  H31  0.020
 OGQ  plan-5  CAV  0.020
 OGQ  plan-5  CAY  0.020
 OGQ  plan-5  CAZ  0.020
 OGQ  plan-5  NAX  0.020
 OGQ  plan-6  CAL  0.020
 OGQ  plan-6  CBL  0.020
 OGQ  plan-6  OBM  0.020
 OGQ  plan-6  OBN  0.020

