# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 08:00:47 2020
#   Inital geometry file: a 178 line input string
#   Ligand name: N-{6-[3-(benzyloxy)phenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}-3,4-dimethoxybenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1OC)[S](=O)(=O)Nc2cc3N(C)C(=O)N(C)c3cc2Oc4cccc(OCc5ccccc5)c4
#
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
 4BJ  4BJ  N-{6-[3-(benzyloxy)phenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}-3,4-dimethoxybenzenesulfonamide  ligand  70  41  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4BJ
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
 4BJ  CBK  C  CH3   0  -0.443  -3.7631   1.3167  -2.1509
 4BJ  OBJ  O  O2    0  -0.457  -3.7472  -0.0858  -2.3344
 4BJ  CBE  C  CR6   0   0.335  -3.6219  -0.8633  -1.2488
 4BJ  CBD  C  CR16  0  -0.358  -3.6244  -0.4057   0.0533
 4BJ  CBF  C  CR6   0   0.319  -3.4807  -2.2481  -1.5019
 4BJ  OBI  O  O2    0  -0.451  -3.5028  -2.5985  -2.7912
 4BJ  CBL  C  CH3   0  -0.443  -3.3802  -3.9702  -3.1214
 4BJ  CBG  C  CR16  0  -0.377  -3.3220  -3.1278  -0.4416
 4BJ  CBH  C  CR16  0  -0.243  -3.2846  -2.6609   0.8676
 4BJ  CBC  C  CR6   0  -0.204  -3.4418  -1.3115   1.1015
 4BJ  SAZ  S  S     0   1.356  -3.2980  -0.6776   2.7370
 4BJ  OBA  O  OS    0  -0.646  -4.1859   0.4657   2.8562
 4BJ  OBB  O  OS    0  -0.653  -3.3812  -1.7677   3.6939
 4BJ  NAK  N  NC1   0  -0.785  -1.7384  -0.0848   2.8742
 4BJ  CAC  C  CR6   0   0.143  -1.3254   0.8723   1.9142
 4BJ  CAD  C  CR16  0  -0.325  -1.7385   2.1969   2.0559
 4BJ  CAE  C  CR56  0   0.323  -1.3775   3.0920   1.0747
 4BJ  NAG  N  NR5   0  -0.585  -1.6378   4.4362   0.9115
 4BJ  CBO  C  CH3   0  -0.536  -2.4113   5.2507   1.8123
 4BJ  CAH  C  CR5   0   0.657  -1.0452   4.8883  -0.2416
 4BJ  OBM  O  O     0  -0.499  -1.0738   6.0212  -0.6869
 4BJ  NAI  N  NR5   0  -0.585  -0.4090   3.7990  -0.8017
 4BJ  CBN  C  CH3   0  -0.538   0.3286   3.8228  -2.0384
 4BJ  CAF  C  CR56  0   0.359  -0.5996   2.6917  -0.0135
 4BJ  CAA  C  CR16  0  -0.421  -0.1616   1.3905  -0.1618
 4BJ  CAB  C  CR6   0   0.383  -0.5491   0.4780   0.8158
 4BJ  OAJ  O  O2    0  -0.517  -0.2269  -0.8412   0.7675
 4BJ  CAL  C  CR6   0   0.311   0.7302  -1.2687  -0.1188
 4BJ  CAM  C  CR16  0  -0.394   2.0645  -1.0445   0.1630
 4BJ  CAQ  C  CR16  0  -0.318   0.3302  -1.9490  -1.2595
 4BJ  CAP  C  CR16  0  -0.242   1.3096  -2.4158  -2.1207
 4BJ  CAO  C  CR16  0  -0.384   2.6592  -2.2044  -1.8681
 4BJ  CAN  C  CR6   0   0.395   3.0399  -1.5132  -0.7188
 4BJ  OAR  O  O2    0  -0.467   4.3133  -1.2512  -0.3733
 4BJ  CAS  C  CH2   0  -0.272   5.3585  -1.6866  -1.2362
 4BJ  CAT  C  CR6   0   0.100   6.6494  -1.2120  -0.6424
 4BJ  CAU  C  CR16  0  -0.292   7.1627   0.0361  -0.9818
 4BJ  CAV  C  CR16  0  -0.242   8.3397   0.4948  -0.4062
 4BJ  CAW  C  CR16  0  -0.261   9.0134  -0.2929   0.5184
 4BJ  CAX  C  CR16  0  -0.243   8.5072  -1.5396   0.8631
 4BJ  CAY  C  CR16  0  -0.290   7.3299  -1.9950   0.2854
 4BJ  H1   H  HCH3  0   0.269  -3.7839   1.7579  -3.1439
 4BJ  H2   H  HCH3  0   0.236  -4.6474   1.6478  -1.6003
 4BJ  H3   H  HCH3  0   0.223  -2.8678   1.6635  -1.6253
 4BJ  H4   H  HCR6  0   0.306  -3.7711   0.6448   0.2624
 4BJ  H5   H  HCH3  0   0.238  -4.1966  -4.5624  -2.7016
 4BJ  H6   H  HCH3  0   0.267  -3.4228  -4.0291  -4.2055
 4BJ  H7   H  HCH3  0   0.232  -2.4285  -4.3870  -2.7820
 4BJ  H8   H  HCR6  0   0.297  -3.2138  -4.1897  -0.6126
 4BJ  H9   H  HCR6  0   0.282  -3.1403  -3.3623   1.6770
 4BJ  H10  H  HNC1  0   0.413  -1.0771  -0.8401   3.0288
 4BJ  H11  H  HCR6  0   0.285  -2.3191   2.4903   2.9190
 4BJ  H12  H  HCH3  0   0.256  -1.8890   5.3974   2.7576
 4BJ  H13  H  HCH3  0   0.269  -2.5856   6.2198   1.3549
 4BJ  H14  H  HCH3  0   0.256  -3.3755   4.7841   2.0104
 4BJ  H15  H  HCH3  0   0.272   0.3359   4.8363  -2.4279
 4BJ  H16  H  HCH3  0   0.258   1.3580   3.5038  -1.8781
 4BJ  H17  H  HCH3  0   0.255  -0.1337   3.1682  -2.7774
 4BJ  H18  H  HCR6  0   0.299   0.4394   1.0932  -1.0109
 4BJ  H19  H  HCR6  0   0.282   2.3593  -0.5169   1.0622
 4BJ  H20  H  HCR6  0   0.268  -0.7194  -2.1130  -1.4599
 4BJ  H21  H  HCR6  0   0.266   1.0222  -2.9529  -3.0149
 4BJ  H22  H  HCR6  0   0.286   3.3894  -2.5839  -2.5689
 4BJ  H23  H  HCH2  0   0.245   5.3487  -2.7781  -1.3222
 4BJ  H24  H  HCH2  0   0.245   5.2208  -1.2694  -2.2385
 4BJ  H25  H  HCR6  0   0.255   6.6423   0.6532  -1.7049
 4BJ  H26  H  HCR6  0   0.259   8.7304   1.4663  -0.6798
 4BJ  H27  H  HCR6  0   0.259   9.9329   0.0613   0.9659
 4BJ  H28  H  HCR6  0   0.259   9.0298  -2.1584   1.5808
 4BJ  H29  H  HCR6  0   0.255   6.9409  -2.9704   0.5534

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
 4BJ  OBA  SAZ  double    1.453  0.020  1.453
 4BJ  OBB  SAZ  double    1.453  0.020  1.453
 4BJ  SAZ  CBC  single    1.760  0.020  1.760
 4BJ  SAZ  NAK  single    1.674  0.020  1.674
 4BJ  CBC  CBH  aromatic  1.379  0.020  1.379
 4BJ  CBC  CBD  aromatic  1.397  0.020  1.397
 4BJ  CBH  CBG  aromatic  1.390  0.020  1.390
 4BJ  CBD  CBE  aromatic  1.380  0.020  1.380
 4BJ  CBG  CBF  aromatic  1.387  0.020  1.387
 4BJ  NAK  CAC  single    1.417  0.020  1.417
 4BJ  CBE  CBF  aromatic  1.415  0.020  1.415
 4BJ  CBE  OBJ  single    1.341  0.020  1.341
 4BJ  CBF  OBI  single    1.336  0.020  1.336
 4BJ  CBO  NAG  single    1.440  0.020  1.440
 4BJ  CAD  CAC  aromatic  1.395  0.020  1.395
 4BJ  CAD  CAE  aromatic  1.376  0.020  1.376
 4BJ  CAC  CAB  aromatic  1.402  0.020  1.402
 4BJ  CBK  OBJ  single    1.414  0.020  1.414
 4BJ  OBI  CBL  single    1.416  0.020  1.416
 4BJ  NAG  CAE  single    1.379  0.020  1.379
 4BJ  NAG  CAH  single    1.373  0.020  1.373
 4BJ  CAE  CAF  aromatic  1.396  0.020  1.396
 4BJ  CAB  OAJ  single    1.359  0.020  1.359
 4BJ  CAB  CAA  aromatic  1.392  0.020  1.392
 4BJ  OAJ  CAL  single    1.373  0.020  1.373
 4BJ  CAH  OBM  double    1.218  0.020  1.218
 4BJ  CAH  NAI  single    1.380  0.020  1.380
 4BJ  CAF  CAA  aromatic  1.381  0.020  1.381
 4BJ  CAF  NAI  single    1.372  0.020  1.372
 4BJ  CAL  CAM  aromatic  1.382  0.020  1.382
 4BJ  CAL  CAQ  aromatic  1.387  0.020  1.387
 4BJ  CAM  CAN  aromatic  1.396  0.020  1.396
 4BJ  CAQ  CAP  aromatic  1.385  0.020  1.385
 4BJ  NAI  CBN  single    1.440  0.020  1.440
 4BJ  CAN  OAR  single    1.345  0.020  1.345
 4BJ  CAN  CAO  aromatic  1.394  0.020  1.394
 4BJ  OAR  CAS  single    1.424  0.020  1.424
 4BJ  CAO  CAP  aromatic  1.389  0.020  1.389
 4BJ  CAU  CAV  aromatic  1.388  0.020  1.388
 4BJ  CAU  CAT  aromatic  1.392  0.020  1.392
 4BJ  CAV  CAW  aromatic  1.389  0.020  1.389
 4BJ  CAT  CAS  single    1.498  0.020  1.498
 4BJ  CAT  CAY  aromatic  1.392  0.020  1.392
 4BJ  CAW  CAX  aromatic  1.389  0.020  1.389
 4BJ  CAY  CAX  aromatic  1.388  0.020  1.388
 4BJ  CBK  H1   single    0.970  0.020  1.090
 4BJ  CBK  H2   single    0.970  0.020  1.090
 4BJ  CBK  H3   single    0.970  0.020  1.090
 4BJ  CBD  H4   single    0.930  0.020  1.080
 4BJ  CBL  H5   single    0.970  0.020  1.090
 4BJ  CBL  H6   single    0.970  0.020  1.090
 4BJ  CBL  H7   single    0.970  0.020  1.090
 4BJ  CBG  H8   single    0.930  0.020  1.080
 4BJ  CBH  H9   single    0.930  0.020  1.080
 4BJ  NAK  H10  single    0.890  0.020  1.040
 4BJ  CAD  H11  single    0.930  0.020  1.080
 4BJ  CBO  H12  single    0.970  0.020  1.090
 4BJ  CBO  H13  single    0.970  0.020  1.090
 4BJ  CBO  H14  single    0.970  0.020  1.090
 4BJ  CBN  H15  single    0.970  0.020  1.090
 4BJ  CBN  H16  single    0.970  0.020  1.090
 4BJ  CBN  H17  single    0.970  0.020  1.090
 4BJ  CAA  H18  single    0.930  0.020  1.080
 4BJ  CAM  H19  single    0.930  0.020  1.080
 4BJ  CAQ  H20  single    0.930  0.020  1.080
 4BJ  CAP  H21  single    0.930  0.020  1.080
 4BJ  CAO  H22  single    0.930  0.020  1.080
 4BJ  CAS  H23  single    0.970  0.020  1.090
 4BJ  CAS  H24  single    0.970  0.020  1.090
 4BJ  CAU  H25  single    0.930  0.020  1.080
 4BJ  CAV  H26  single    0.930  0.020  1.080
 4BJ  CAW  H27  single    0.930  0.020  1.080
 4BJ  CAX  H28  single    0.930  0.020  1.080
 4BJ  CAY  H29  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
 4BJ  H3   CBK  H2   108.89  3.000
 4BJ  H3   CBK  H1   109.01  3.000
 4BJ  H2   CBK  H1   108.77  3.000
 4BJ  H3   CBK  OBJ  111.54  3.000
 4BJ  H2   CBK  OBJ  112.01  3.000
 4BJ  H1   CBK  OBJ  106.51  3.000
 4BJ  CBE  OBJ  CBK  118.09  3.000
 4BJ  CBF  CBE  CBD  119.57  3.000
 4BJ  CBF  CBE  OBJ  115.59  3.000
 4BJ  CBD  CBE  OBJ  124.84  3.000
 4BJ  H4   CBD  CBC  120.16  3.000
 4BJ  H4   CBD  CBE  120.32  3.000
 4BJ  CBC  CBD  CBE  119.51  3.000
 4BJ  CBG  CBF  OBI  124.98  3.000
 4BJ  OBI  CBF  CBE  115.32  3.000
 4BJ  CBG  CBF  CBE  119.70  3.000
 4BJ  CBL  OBI  CBF  118.52  3.000
 4BJ  H7   CBL  H6   108.86  3.000
 4BJ  H7   CBL  H5   108.94  3.000
 4BJ  H6   CBL  H5   108.95  3.000
 4BJ  H7   CBL  OBI  111.86  3.000
 4BJ  H6   CBL  OBI  106.37  3.000
 4BJ  H5   CBL  OBI  111.76  3.000
 4BJ  H8   CBG  CBH  118.43  3.000
 4BJ  H8   CBG  CBF  120.90  3.000
 4BJ  CBH  CBG  CBF  120.66  3.000
 4BJ  H9   CBH  CBC  121.57  3.000
 4BJ  H9   CBH  CBG  119.40  3.000
 4BJ  CBC  CBH  CBG  119.04  3.000
 4BJ  SAZ  CBC  CBH  120.06  3.000
 4BJ  CBH  CBC  CBD  121.47  3.000
 4BJ  SAZ  CBC  CBD  118.32  3.000
 4BJ  NAK  SAZ  OBB  105.38  3.000
 4BJ  NAK  SAZ  OBA  106.50  3.000
 4BJ  OBB  SAZ  OBA  120.10  3.000
 4BJ  NAK  SAZ  CBC  106.25  3.000
 4BJ  OBB  SAZ  CBC  109.70  3.000
 4BJ  OBA  SAZ  CBC  108.04  3.000
 4BJ  H10  NAK  CAC  114.56  3.000
 4BJ  H10  NAK  SAZ  110.83  3.000
 4BJ  CAC  NAK  SAZ  117.08  3.000
 4BJ  CAB  CAC  CAD  120.72  3.000
 4BJ  CAB  CAC  NAK  120.15  3.000
 4BJ  CAD  CAC  NAK  119.09  3.000
 4BJ  H11  CAD  CAE  122.25  3.000
 4BJ  H11  CAD  CAC  119.88  3.000
 4BJ  CAE  CAD  CAC  117.87  3.000
 4BJ  CAF  CAE  NAG  107.00  3.000
 4BJ  CAF  CAE  CAD  121.01  3.000
 4BJ  NAG  CAE  CAD  131.98  3.000
 4BJ  CAH  NAG  CBO  124.82  3.000
 4BJ  CAH  NAG  CAE  109.81  3.000
 4BJ  CBO  NAG  CAE  125.36  3.000
 4BJ  H14  CBO  H13  108.47  3.000
 4BJ  H14  CBO  H12  108.91  3.000
 4BJ  H13  CBO  H12  108.79  3.000
 4BJ  H14  CBO  NAG  110.31  3.000
 4BJ  H13  CBO  NAG  109.12  3.000
 4BJ  H12  CBO  NAG  111.18  3.000
 4BJ  NAI  CAH  OBM  126.64  3.000
 4BJ  NAI  CAH  NAG  106.25  3.000
 4BJ  OBM  CAH  NAG  127.11  3.000
 4BJ  CAF  NAI  CBN  125.28  3.000
 4BJ  CBN  NAI  CAH  124.85  3.000
 4BJ  CAF  NAI  CAH  109.86  3.000
 4BJ  H17  CBN  H16  108.94  3.000
 4BJ  H17  CBN  H15  108.67  3.000
 4BJ  H16  CBN  H15  108.65  3.000
 4BJ  H17  CBN  NAI  110.79  3.000
 4BJ  H16  CBN  NAI  110.65  3.000
 4BJ  H15  CBN  NAI  109.08  3.000
 4BJ  CAA  CAF  NAI  130.88  3.000
 4BJ  NAI  CAF  CAE  107.08  3.000
 4BJ  CAA  CAF  CAE  122.04  3.000
 4BJ  H18  CAA  CAB  121.71  3.000
 4BJ  H18  CAA  CAF  121.29  3.000
 4BJ  CAB  CAA  CAF  116.99  3.000
 4BJ  OAJ  CAB  CAA  123.05  3.000
 4BJ  CAA  CAB  CAC  121.33  3.000
 4BJ  OAJ  CAB  CAC  115.61  3.000
 4BJ  CAL  OAJ  CAB  119.38  3.000
 4BJ  CAQ  CAL  CAM  121.72  3.000
 4BJ  CAQ  CAL  OAJ  118.86  3.000
 4BJ  CAM  CAL  OAJ  119.40  3.000
 4BJ  H19  CAM  CAN  119.84  3.000
 4BJ  H19  CAM  CAL  120.73  3.000
 4BJ  CAN  CAM  CAL  119.43  3.000
 4BJ  H20  CAQ  CAP  121.34  3.000
 4BJ  H20  CAQ  CAL  120.46  3.000
 4BJ  CAP  CAQ  CAL  118.20  3.000
 4BJ  H21  CAP  CAO  118.93  3.000
 4BJ  H21  CAP  CAQ  119.56  3.000
 4BJ  CAO  CAP  CAQ  121.51  3.000
 4BJ  H22  CAO  CAN  121.61  3.000
 4BJ  H22  CAO  CAP  119.02  3.000
 4BJ  CAN  CAO  CAP  119.38  3.000
 4BJ  OAR  CAN  CAO  124.53  3.000
 4BJ  CAO  CAN  CAM  119.77  3.000
 4BJ  OAR  CAN  CAM  115.71  3.000
 4BJ  CAS  OAR  CAN  118.67  3.000
 4BJ  H24  CAS  H23  107.88  3.000
 4BJ  H24  CAS  CAT  110.53  3.000
 4BJ  H23  CAS  CAT  110.78  3.000
 4BJ  H24  CAS  OAR  110.25  3.000
 4BJ  H23  CAS  OAR  110.24  3.000
 4BJ  CAT  CAS  OAR  107.19  3.000
 4BJ  CAY  CAT  CAU  119.13  3.000
 4BJ  CAY  CAT  CAS  120.48  3.000
 4BJ  CAU  CAT  CAS  120.35  3.000
 4BJ  H25  CAU  CAV  119.71  3.000
 4BJ  H25  CAU  CAT  119.76  3.000
 4BJ  CAV  CAU  CAT  120.53  3.000
 4BJ  H26  CAV  CAW  120.15  3.000
 4BJ  H26  CAV  CAU  119.85  3.000
 4BJ  CAW  CAV  CAU  119.99  3.000
 4BJ  H27  CAW  CAX  120.05  3.000
 4BJ  H27  CAW  CAV  120.12  3.000
 4BJ  CAX  CAW  CAV  119.83  3.000
 4BJ  H28  CAX  CAY  119.87  3.000
 4BJ  H28  CAX  CAW  120.12  3.000
 4BJ  CAY  CAX  CAW  120.01  3.000
 4BJ  H29  CAY  CAX  119.78  3.000
 4BJ  H29  CAY  CAT  119.72  3.000
 4BJ  CAX  CAY  CAT  120.50  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
 4BJ  CONST_01  CBH  CBC  CBD  CBE    0.00   0.0  0
 4BJ  CONST_02  CBH  CBG  CBF  CBE    0.00   0.0  0
 4BJ  CONST_03  CBG  CBH  CBC  CBD    0.00   0.0  0
 4BJ  CONST_04  CBG  CBF  CBE  CBD    0.00   0.0  0
 4BJ  CONST_05  CBC  CBH  CBG  CBF    0.00   0.0  0
 4BJ  CONST_06  CBC  CBD  CBE  CBF    0.00   0.0  0
 4BJ  CONST_07  CAF  CAE  CAD  CAC    0.00   0.0  0
 4BJ  CONST_08  CAF  CAA  CAB  CAC    0.00   0.0  0
 4BJ  CONST_09  CAA  CAB  CAC  CAD    0.00   0.0  0
 4BJ  CONST_10  CAA  CAF  CAE  CAD    0.00   0.0  0
 4BJ  CONST_11  CAB  CAC  CAD  CAE    0.00   0.0  0
 4BJ  CONST_12  CAB  CAA  CAF  CAE    0.00   0.0  0
 4BJ  CONST_13  CAO  CAN  CAM  CAL    0.00   0.0  0
 4BJ  CONST_14  CAO  CAP  CAQ  CAL    0.00   0.0  0
 4BJ  CONST_15  CAP  CAQ  CAL  CAM    0.00   0.0  0
 4BJ  CONST_16  CAP  CAO  CAN  CAM    0.00   0.0  0
 4BJ  CONST_17  CAN  CAM  CAL  CAQ    0.00   0.0  0
 4BJ  CONST_18  CAN  CAO  CAP  CAQ    0.00   0.0  0
 4BJ  CONST_19  CAW  CAV  CAU  CAT    0.00   0.0  0
 4BJ  CONST_20  CAW  CAX  CAY  CAT    0.00   0.0  0
 4BJ  CONST_21  CAX  CAW  CAV  CAU    0.00   0.0  0
 4BJ  CONST_22  CAX  CAY  CAT  CAU    0.00   0.0  0
 4BJ  CONST_23  CAY  CAT  CAU  CAV    0.00   0.0  0
 4BJ  CONST_24  CAY  CAX  CAW  CAV    0.00   0.0  0
 4BJ  CONST_25  NAI  CAH  NAG  CAE    0.00   0.0  0
 4BJ  CONST_26  CAH  NAI  CAF  CAE    0.00   0.0  0
 4BJ  CONST_27  NAI  CAF  CAE  NAG    0.00   0.0  0
 4BJ  CONST_28  CAF  NAI  CAH  NAG    0.00   0.0  0
 4BJ  CONST_29  CAF  CAE  NAG  CAH    0.00   0.0  0
 4BJ  CONST_30  CBC  CBD  CBE  OBJ  180.00   0.0  0
 4BJ  CONST_31  CBG  CBF  CBE  OBJ  180.00   0.0  0
 4BJ  CONST_32  SAZ  CBC  CBD  CBE  180.00   0.0  0
 4BJ  CONST_33  OBI  CBF  CBE  CBD  180.00   0.0  0
 4BJ  CONST_34  CBH  CBG  CBF  OBI  180.00   0.0  0
 4BJ  CONST_35  SAZ  CBC  CBH  CBG  180.00   0.0  0
 4BJ  CONST_36  CAE  CAD  CAC  NAK  180.00   0.0  0
 4BJ  CONST_37  CAA  CAB  CAC  NAK  180.00   0.0  0
 4BJ  CONST_38  OAJ  CAB  CAC  CAD  180.00   0.0  0
 4BJ  CONST_39  OAJ  CAB  CAA  CAF  180.00   0.0  0
 4BJ  CONST_40  CAN  CAM  CAL  OAJ  180.00   0.0  0
 4BJ  CONST_41  CAP  CAQ  CAL  OAJ  180.00   0.0  0
 4BJ  CONST_42  OAR  CAN  CAM  CAL  180.00   0.0  0
 4BJ  CONST_43  OAR  CAN  CAO  CAP  180.00   0.0  0
 4BJ  CONST_44  CAV  CAU  CAT  CAS  180.00   0.0  0
 4BJ  CONST_45  CAX  CAY  CAT  CAS  180.00   0.0  0
 4BJ  CONST_46  OBM  CAH  NAG  CAE  180.00   0.0  0
 4BJ  CONST_47  CBN  NAI  CAF  CAE  180.00   0.0  0
 4BJ  CONST_48  CBN  NAI  CAH  NAG  180.00   0.0  0
 4BJ  CONST_49  CAF  CAE  NAG  CBO  180.00   0.0  0
 4BJ  CONST_50  NAI  CAH  NAG  CBO  180.00   0.0  0
 4BJ  CONST_51  CAF  NAI  CAH  OBM  180.00   0.0  0
 4BJ  CONST_52  H8   CBG  CBF  CBE  180.00   0.0  0
 4BJ  CONST_53  H9   CBH  CBC  CBD  180.00   0.0  0
 4BJ  CONST_54  H4   CBD  CBE  CBF  180.00   0.0  0
 4BJ  CONST_55  H18  CAA  CAB  CAC  180.00   0.0  0
 4BJ  CONST_56  H11  CAD  CAE  NAG    0.00   0.0  0
 4BJ  CONST_57  H21  CAP  CAQ  CAL  180.00   0.0  0
 4BJ  CONST_58  H20  CAQ  CAL  CAM  180.00   0.0  0
 4BJ  CONST_59  H22  CAO  CAN  CAM  180.00   0.0  0
 4BJ  CONST_60  H19  CAM  CAL  CAQ  180.00   0.0  0
 4BJ  CONST_61  H26  CAV  CAU  CAT  180.00   0.0  0
 4BJ  CONST_62  H28  CAX  CAY  CAT  180.00   0.0  0
 4BJ  CONST_63  H27  CAW  CAV  CAU  180.00   0.0  0
 4BJ  CONST_64  H29  CAY  CAT  CAU  180.00   0.0  0
 4BJ  CONST_65  H25  CAU  CAV  CAW  180.00   0.0  0
 4BJ  CONST_68  OBM  CAH  NAG  CBO    0.00   0.0  0
 4BJ  CONST_69  CBN  NAI  CAH  OBM    0.00   0.0  0
 4BJ  Var_01    CAM  CAL  OAJ  CAB   76.54  30.0  2
 4BJ  Var_02    CBD  CBE  OBJ  CBK    6.01  30.0  2
 4BJ  Var_03    OBA  SAZ  CBC  CBD   36.19  30.0  3
 4BJ  Var_04    CBG  CBF  OBI  CBL    1.19  30.0  1
 4BJ  Var_05    CAC  NAK  SAZ  CBC   55.03  30.0  3
 4BJ  Var_06    CAT  CAS  OAR  CAN  177.53  30.0  3
 4BJ  Var_07    CAU  CAT  CAS  OAR  -89.66  30.0  2
 4BJ  Var_08    H12  CBO  NAG  CAE   69.12  30.0  3
 4BJ  Var_09    H15  CBN  NAI  CAH    2.38  30.0  3
 4BJ  Var_10    H1   CBK  OBJ  CBE  175.22  30.0  3
 4BJ  Var_11    H5   CBL  OBI  CBF   61.18  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
 4BJ  plan-1  OBJ  0.020
 4BJ  plan-1  CBE  0.020
 4BJ  plan-1  CBD  0.020
 4BJ  plan-1  CBF  0.020
 4BJ  plan-1  OBI  0.020
 4BJ  plan-1  CBG  0.020
 4BJ  plan-1  CBH  0.020
 4BJ  plan-1  CBC  0.020
 4BJ  plan-1  SAZ  0.020
 4BJ  plan-1  H4   0.020
 4BJ  plan-1  H8   0.020
 4BJ  plan-1  H9   0.020
 4BJ  plan-2  OAJ  0.020
 4BJ  plan-2  CAL  0.020
 4BJ  plan-2  CAM  0.020
 4BJ  plan-2  CAQ  0.020
 4BJ  plan-2  CAP  0.020
 4BJ  plan-2  CAO  0.020
 4BJ  plan-2  CAN  0.020
 4BJ  plan-2  OAR  0.020
 4BJ  plan-2  H19  0.020
 4BJ  plan-2  H20  0.020
 4BJ  plan-2  H21  0.020
 4BJ  plan-2  H22  0.020
 4BJ  plan-3  CAS  0.020
 4BJ  plan-3  CAT  0.020
 4BJ  plan-3  CAU  0.020
 4BJ  plan-3  CAV  0.020
 4BJ  plan-3  CAW  0.020
 4BJ  plan-3  CAX  0.020
 4BJ  plan-3  CAY  0.020
 4BJ  plan-3  H25  0.020
 4BJ  plan-3  H26  0.020
 4BJ  plan-3  H27  0.020
 4BJ  plan-3  H28  0.020
 4BJ  plan-3  H29  0.020
 4BJ  plan-4  NAK  0.020
 4BJ  plan-4  CAC  0.020
 4BJ  plan-4  CAD  0.020
 4BJ  plan-4  CAE  0.020
 4BJ  plan-4  NAG  0.020
 4BJ  plan-4  CBO  0.020
 4BJ  plan-4  CAH  0.020
 4BJ  plan-4  OBM  0.020
 4BJ  plan-4  NAI  0.020
 4BJ  plan-4  CBN  0.020
 4BJ  plan-4  CAF  0.020
 4BJ  plan-4  CAA  0.020
 4BJ  plan-4  CAB  0.020
 4BJ  plan-4  OAJ  0.020
 4BJ  plan-4  H11  0.020
 4BJ  plan-4  H18  0.020
 4BJ  plan-5  SAZ  0.020
 4BJ  plan-5  NAK  0.020
 4BJ  plan-5  CAC  0.020
 4BJ  plan-5  H10  0.020

