# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 17:36:14 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: N-{1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}-1,2-dimethyl-1H-imidazole-4-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)COc1cccc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4cn(C)c(C)n4)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
 4BK  4BK  N-{1,3-dimethyl-6-[3-(2-methylpropoxy)phenoxy]-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl}-1,2-dimethyl-1H-imidazole-4-sulfonamide  ligand  64  35  .  2021-08-04  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_4BK
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
 4BK  CAX  C  CH3   0  -0.652   4.3435   0.2676   3.5134
 4BK  CAW  C  CH1   0  -0.283   4.7178   1.4715   2.6555
 4BK  CAY  C  CH3   0  -0.659   6.1392   1.9347   2.9591
 4BK  CAV  C  CH2   0  -0.162   4.6120   1.1773   1.1688
 4BK  OAU  O  O2    0  -0.476   3.2915   0.7607   0.8669
 4BK  CAS  C  CR6   0   0.403   2.9619   0.4950  -0.4094
 4BK  CAT  C  CR16  0  -0.423   1.6401   0.1003  -0.6186
 4BK  CAR  C  CR16  0  -0.393   3.8371   0.6138  -1.4870
 4BK  CAQ  C  CR16  0  -0.234   3.3665   0.3481  -2.7672
 4BK  CAP  C  CR16  0  -0.359   2.0596  -0.0454  -2.9939
 4BK  CAO  C  CR6   0   0.380   1.2051  -0.1663  -1.9037
 4BK  OAN  O  O2    0  -0.517  -0.0859  -0.5189  -2.1787
 4BK  CAC  C  CR6   0   0.323  -0.8142  -1.2441  -1.2813
 4BK  CAD  C  CR16  0  -0.388  -0.2873  -2.3823  -0.6724
 4BK  CAE  C  CR56  0   0.360  -1.1187  -3.0826   0.1743
 4BK  NAG  N  NR5   0  -0.587  -0.9086  -4.2184   0.9162
 4BK  CAL  C  CH3   0  -0.537   0.3361  -4.9388   1.0002
 4BK  CAH  C  CR5   0   0.659  -2.0606  -4.5536   1.5962
 4BK  OAJ  O  O     0  -0.498  -2.2147  -5.5020   2.3432
 4BK  NAI  N  NR5   0  -0.586  -2.9963  -3.6045   1.2598
 4BK  CAK  C  CH3   0  -0.536  -4.3530  -3.5750   1.7420
 4BK  CAF  C  CR56  0   0.335  -2.4453  -2.6940   0.3865
 4BK  CAA  C  CR16  0  -0.338  -2.9799  -1.5976  -0.2481
 4BK  CAB  C  CR6   0   0.182  -2.1402  -0.8531  -1.0812
 4BK  NAM  N  NC1   0  -0.800  -2.6653   0.2728  -1.7578
 4BK  SAZ  S  S     0   1.326  -2.9111   1.6862  -0.9154
 4BK  OBA  O  OS    0  -0.657  -3.4107   2.6241  -1.9045
 4BK  OBB  O  OS    0  -0.647  -3.7010   1.3568   0.2576
 4BK  CBC  C  CR5   0  -0.129  -1.3695   2.2461  -0.3381
 4BK  CBG  C  CR15  0  -0.041  -0.9436   2.2533   0.9584
 4BK  NBD  N  N     0  -0.431  -0.4461   2.7937  -1.1688
 4BK  CBE  C  CR5   0   0.456   0.5479   3.1404  -0.3913
 4BK  CBI  C  CH3   0  -0.759   1.7910   3.8136  -0.8420
 4BK  NBF  N  NR5   0  -0.429   0.2818   2.8352   0.9101
 4BK  CBH  C  CH3   0  -0.536   1.1268   3.0789   2.0615
 4BK  H1   H  HCH3  0   0.229   4.5011   0.4886   4.5703
 4BK  H2   H  HCH3  0   0.234   3.2993  -0.0197   3.3914
 4BK  H3   H  HCH3  0   0.215   4.9638  -0.5965   3.2618
 4BK  H4   H  HCH1  0   0.232   4.0356   2.2966   2.8888
 4BK  H5   H  HCH3  0   0.220   6.8612   1.1375   2.7679
 4BK  H6   H  HCH3  0   0.230   6.4248   2.7958   2.3523
 4BK  H7   H  HCH3  0   0.237   6.2347   2.2213   4.0065
 4BK  H8   H  HCH2  0   0.228   4.8678   2.0767   0.5955
 4BK  H9   H  HCH2  0   0.219   5.3295   0.3933   0.8928
 4BK  H10  H  HCR6  0   0.284   0.9703   0.0234   0.2293
 4BK  H11  H  HCR6  0   0.279   4.8674   0.9120  -1.3528
 4BK  H12  H  HCR6  0   0.263   4.0443   0.4432  -3.6053
 4BK  H13  H  HCR6  0   0.265   1.7036  -0.2557  -3.9935
 4BK  H14  H  HCR6  0   0.299   0.7315  -2.6964  -0.8583
 4BK  H15  H  HCH3  0   0.271   0.1809  -5.8556   1.5612
 4BK  H16  H  HCH3  0   0.258   0.6925  -5.1973   0.0038
 4BK  H17  H  HCH3  0   0.257   1.0973  -4.3440   1.5049
 4BK  H18  H  HCH3  0   0.270  -4.4873  -4.3618   2.4783
 4BK  H19  H  HCH3  0   0.256  -4.5675  -2.6168   2.2145
 4BK  H20  H  HCH3  0   0.257  -5.0596  -3.7326   0.9272
 4BK  H21  H  HCR6  0   0.285  -4.0150  -1.3130  -0.1240
 4BK  H22  H  HNC1  0   0.416  -2.2691   0.4542  -2.6739
 4BK  H23  H  HCR5  0   0.317  -1.3944   1.9157   1.8762
 4BK  H24  H  HCH3  0   0.268   1.8182   4.8571  -0.5235
 4BK  H25  H  HCH3  0   0.257   2.6859   3.3278  -0.4562
 4BK  H26  H  HCH3  0   0.273   1.8367   3.7883  -1.9275
 4BK  H27  H  HCH3  0   0.269   1.4726   2.1393   2.4853
 4BK  H28  H  HCH3  0   0.272   1.9900   3.6654   1.7631
 4BK  H29  H  HCH3  0   0.273   0.5752   3.6356   2.8148

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
 4BK  CAL  NAG  single    1.441  0.020  1.441
 4BK  OAJ  CAH  double    1.217  0.020  1.217
 4BK  NAG  CAH  single    1.379  0.020  1.379
 4BK  NAG  CAE  single    1.373  0.020  1.373
 4BK  CAH  NAI  single    1.375  0.020  1.375
 4BK  CAX  CAW  single    1.525  0.020  1.525
 4BK  CAY  CAW  single    1.525  0.020  1.525
 4BK  NAI  CAK  single    1.440  0.020  1.440
 4BK  NAI  CAF  single    1.377  0.020  1.377
 4BK  CAE  CAD  aromatic  1.378  0.020  1.378
 4BK  CAE  CAF  aromatic  1.399  0.020  1.399
 4BK  CAW  CAV  single    1.519  0.020  1.519
 4BK  CAD  CAC  aromatic  1.394  0.020  1.394
 4BK  CAF  CAA  aromatic  1.375  0.020  1.375
 4BK  CAV  OAU  single    1.417  0.020  1.417
 4BK  OAU  CAS  single    1.345  0.020  1.345
 4BK  CAS  CAT  aromatic  1.395  0.020  1.395
 4BK  CAS  CAR  aromatic  1.393  0.020  1.393
 4BK  CAT  CAO  aromatic  1.383  0.020  1.383
 4BK  CAC  OAN  single    1.364  0.020  1.364
 4BK  CAC  CAB  aromatic  1.397  0.020  1.397
 4BK  CAA  CAB  aromatic  1.398  0.020  1.398
 4BK  CAR  CAQ  aromatic  1.390  0.020  1.390
 4BK  CAO  OAN  single    1.366  0.020  1.366
 4BK  CAO  CAP  aromatic  1.390  0.020  1.390
 4BK  CAQ  CAP  aromatic  1.383  0.020  1.383
 4BK  CAB  NAM  single    1.415  0.020  1.415
 4BK  CBH  NBF  single    1.449  0.020  1.449
 4BK  NBF  CBG  aromatic  1.357  0.020  1.357
 4BK  NBF  CBE  aromatic  1.363  0.020  1.363
 4BK  CBG  CBC  aromatic  1.365  0.020  1.365
 4BK  NAM  SAZ  single    1.664  0.020  1.664
 4BK  CBE  CBI  single    1.484  0.020  1.484
 4BK  CBE  NBD  aromatic  1.309  0.020  1.309
 4BK  CBC  NBD  aromatic  1.357  0.020  1.357
 4BK  CBC  SAZ  single    1.739  0.020  1.739
 4BK  OBB  SAZ  double    1.452  0.020  1.452
 4BK  SAZ  OBA  double    1.452  0.020  1.452
 4BK  CAX  H1   single    0.970  0.020  1.090
 4BK  CAX  H2   single    0.970  0.020  1.090
 4BK  CAX  H3   single    0.970  0.020  1.090
 4BK  CAW  H4   single    0.970  0.020  1.090
 4BK  CAY  H5   single    0.970  0.020  1.090
 4BK  CAY  H6   single    0.970  0.020  1.090
 4BK  CAY  H7   single    0.970  0.020  1.090
 4BK  CAV  H8   single    0.970  0.020  1.090
 4BK  CAV  H9   single    0.970  0.020  1.090
 4BK  CAT  H10  single    0.930  0.020  1.080
 4BK  CAR  H11  single    0.930  0.020  1.080
 4BK  CAQ  H12  single    0.930  0.020  1.080
 4BK  CAP  H13  single    0.930  0.020  1.080
 4BK  CAD  H14  single    0.930  0.020  1.080
 4BK  CAL  H15  single    0.970  0.020  1.090
 4BK  CAL  H16  single    0.970  0.020  1.090
 4BK  CAL  H17  single    0.970  0.020  1.090
 4BK  CAK  H18  single    0.970  0.020  1.090
 4BK  CAK  H19  single    0.970  0.020  1.090
 4BK  CAK  H20  single    0.970  0.020  1.090
 4BK  CAA  H21  single    0.930  0.020  1.080
 4BK  NAM  H22  single    0.890  0.020  1.040
 4BK  CBG  H23  single    0.930  0.020  1.080
 4BK  CBI  H24  single    0.970  0.020  1.090
 4BK  CBI  H25  single    0.970  0.020  1.090
 4BK  CBI  H26  single    0.970  0.020  1.090
 4BK  CBH  H27  single    0.970  0.020  1.090
 4BK  CBH  H28  single    0.970  0.020  1.090
 4BK  CBH  H29  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
 4BK  H3   CAX  H2   108.03  3.000
 4BK  H3   CAX  H1   107.52  3.000
 4BK  H2   CAX  H1   107.47  3.000
 4BK  H3   CAX  CAW  110.81  3.000
 4BK  H2   CAX  CAW  112.35  3.000
 4BK  H1   CAX  CAW  110.46  3.000
 4BK  H4   CAW  CAV  108.11  3.000
 4BK  H4   CAW  CAY  108.01  3.000
 4BK  CAV  CAW  CAY  108.57  3.000
 4BK  H4   CAW  CAX  108.78  3.000
 4BK  CAV  CAW  CAX  112.37  3.000
 4BK  CAY  CAW  CAX  110.88  3.000
 4BK  H7   CAY  H6   107.69  3.000
 4BK  H7   CAY  H5   107.59  3.000
 4BK  H6   CAY  H5   107.79  3.000
 4BK  H7   CAY  CAW  110.65  3.000
 4BK  H6   CAY  CAW  111.88  3.000
 4BK  H5   CAY  CAW  111.07  3.000
 4BK  H9   CAV  H8   107.56  3.000
 4BK  H9   CAV  OAU  110.21  3.000
 4BK  H8   CAV  OAU  110.30  3.000
 4BK  H9   CAV  CAW  109.80  3.000
 4BK  H8   CAV  CAW  109.66  3.000
 4BK  OAU  CAV  CAW  109.29  3.000
 4BK  CAS  OAU  CAV  119.26  3.000
 4BK  CAR  CAS  CAT  120.22  3.000
 4BK  CAR  CAS  OAU  124.28  3.000
 4BK  CAT  CAS  OAU  115.49  3.000
 4BK  H10  CAT  CAO  121.29  3.000
 4BK  H10  CAT  CAS  119.24  3.000
 4BK  CAO  CAT  CAS  119.46  3.000
 4BK  H11  CAR  CAQ  119.34  3.000
 4BK  H11  CAR  CAS  121.75  3.000
 4BK  CAQ  CAR  CAS  118.91  3.000
 4BK  H12  CAQ  CAP  119.33  3.000
 4BK  H12  CAQ  CAR  118.99  3.000
 4BK  CAP  CAQ  CAR  121.68  3.000
 4BK  H13  CAP  CAO  120.35  3.000
 4BK  H13  CAP  CAQ  121.17  3.000
 4BK  CAO  CAP  CAQ  118.47  3.000
 4BK  OAN  CAO  CAP  116.45  3.000
 4BK  CAP  CAO  CAT  121.24  3.000
 4BK  OAN  CAO  CAT  122.28  3.000
 4BK  CAC  OAN  CAO  120.61  3.000
 4BK  CAB  CAC  CAD  121.65  3.000
 4BK  CAB  CAC  OAN  116.89  3.000
 4BK  CAD  CAC  OAN  121.29  3.000
 4BK  H14  CAD  CAE  121.74  3.000
 4BK  H14  CAD  CAC  121.18  3.000
 4BK  CAE  CAD  CAC  117.08  3.000
 4BK  CAF  CAE  NAG  107.04  3.000
 4BK  CAF  CAE  CAD  121.63  3.000
 4BK  NAG  CAE  CAD  131.32  3.000
 4BK  CAH  NAG  CAL  124.85  3.000
 4BK  CAH  NAG  CAE  109.86  3.000
 4BK  CAL  NAG  CAE  125.27  3.000
 4BK  H17  CAL  H16  108.94  3.000
 4BK  H17  CAL  H15  108.75  3.000
 4BK  H16  CAL  H15  108.59  3.000
 4BK  H17  CAL  NAG  110.95  3.000
 4BK  H16  CAL  NAG  110.37  3.000
 4BK  H15  CAL  NAG  109.20  3.000
 4BK  NAI  CAH  OAJ  127.01  3.000
 4BK  NAI  CAH  NAG  106.27  3.000
 4BK  OAJ  CAH  NAG  126.72  3.000
 4BK  CAF  NAI  CAK  125.16  3.000
 4BK  CAF  NAI  CAH  109.84  3.000
 4BK  CAK  NAI  CAH  125.00  3.000
 4BK  H20  CAK  H19  108.88  3.000
 4BK  H20  CAK  H18  108.78  3.000
 4BK  H19  CAK  H18  108.59  3.000
 4BK  H20  CAK  NAI  110.94  3.000
 4BK  H19  CAK  NAI  110.40  3.000
 4BK  H18  CAK  NAI  109.19  3.000
 4BK  CAA  CAF  NAI  131.65  3.000
 4BK  CAA  CAF  CAE  121.36  3.000
 4BK  NAI  CAF  CAE  106.98  3.000
 4BK  H21  CAA  CAB  120.24  3.000
 4BK  H21  CAA  CAF  121.97  3.000
 4BK  CAB  CAA  CAF  117.79  3.000
 4BK  NAM  CAB  CAA  119.08  3.000
 4BK  NAM  CAB  CAC  120.44  3.000
 4BK  CAA  CAB  CAC  120.44  3.000
 4BK  H22  NAM  SAZ  111.28  3.000
 4BK  H22  NAM  CAB  115.43  3.000
 4BK  SAZ  NAM  CAB  119.27  3.000
 4BK  CBC  SAZ  OBB  106.69  3.000
 4BK  OBB  SAZ  OBA  120.65  3.000
 4BK  CBC  SAZ  OBA  108.87  3.000
 4BK  OBA  SAZ  NAM  104.76  3.000
 4BK  OBB  SAZ  NAM  107.26  3.000
 4BK  CBC  SAZ  NAM  108.10  3.000
 4BK  NBD  CBC  CBG  111.53  3.000
 4BK  NBD  CBC  SAZ  121.99  3.000
 4BK  CBG  CBC  SAZ  126.44  3.000
 4BK  H23  CBG  NBF  122.86  3.000
 4BK  H23  CBG  CBC  132.64  3.000
 4BK  NBF  CBG  CBC  104.50  3.000
 4BK  CBE  NBD  CBC  105.07  3.000
 4BK  NBF  CBE  CBI  123.72  3.000
 4BK  CBI  CBE  NBD  125.17  3.000
 4BK  NBF  CBE  NBD  111.08  3.000
 4BK  H26  CBI  H25  108.00  3.000
 4BK  H26  CBI  H24  108.22  3.000
 4BK  H25  CBI  H24  107.62  3.000
 4BK  H26  CBI  CBE  109.15  3.000
 4BK  H25  CBI  CBE  112.24  3.000
 4BK  H24  CBI  CBE  111.47  3.000
 4BK  CBH  NBF  CBE  127.40  3.000
 4BK  CBE  NBF  CBG  107.83  3.000
 4BK  CBH  NBF  CBG  124.77  3.000
 4BK  H29  CBH  H28  108.50  3.000
 4BK  H29  CBH  H27  109.51  3.000
 4BK  H28  CBH  H27  108.74  3.000
 4BK  H29  CBH  NBF  109.93  3.000
 4BK  H28  CBH  NBF  109.64  3.000
 4BK  H27  CBH  NBF  110.48  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
 4BK  CONST_01  CAP  CAO  CAT  CAS     0.00   0.0  0
 4BK  CONST_02  CAP  CAQ  CAR  CAS     0.00   0.0  0
 4BK  CONST_03  CAQ  CAR  CAS  CAT     0.00   0.0  0
 4BK  CONST_04  CAQ  CAP  CAO  CAT     0.00   0.0  0
 4BK  CONST_05  CAO  CAT  CAS  CAR     0.00   0.0  0
 4BK  CONST_06  CAO  CAP  CAQ  CAR     0.00   0.0  0
 4BK  CONST_07  CAF  CAE  CAD  CAC     0.00   0.0  0
 4BK  CONST_08  CAF  CAA  CAB  CAC     0.00   0.0  0
 4BK  CONST_09  CAA  CAF  CAE  CAD     0.00   0.0  0
 4BK  CONST_10  CAA  CAB  CAC  CAD     0.00   0.0  0
 4BK  CONST_11  CAB  CAC  CAD  CAE     0.00   0.0  0
 4BK  CONST_12  CAB  CAA  CAF  CAE     0.00   0.0  0
 4BK  CONST_13  CBE  NBF  CBG  CBC     0.00   0.0  0
 4BK  CONST_14  NBF  CBE  NBD  CBC     0.00   0.0  0
 4BK  CONST_15  NBD  CBE  NBF  CBG     0.00   0.0  0
 4BK  CONST_16  CBE  NBD  CBC  CBG     0.00   0.0  0
 4BK  CONST_17  NBF  CBG  CBC  NBD     0.00   0.0  0
 4BK  CONST_18  NAI  CAH  NAG  CAE     0.00   0.0  0
 4BK  CONST_19  CAH  NAI  CAF  CAE     0.00   0.0  0
 4BK  CONST_20  CAF  NAI  CAH  NAG     0.00   0.0  0
 4BK  CONST_21  NAI  CAF  CAE  NAG     0.00   0.0  0
 4BK  CONST_22  CAF  CAE  NAG  CAH     0.00   0.0  0
 4BK  CONST_23  CAO  CAT  CAS  OAU   180.00   0.0  0
 4BK  CONST_24  CAQ  CAR  CAS  OAU   180.00   0.0  0
 4BK  CONST_25  OAN  CAO  CAT  CAS   180.00   0.0  0
 4BK  CONST_26  OAN  CAO  CAP  CAQ   180.00   0.0  0
 4BK  CONST_27  CAE  CAD  CAC  OAN   180.00   0.0  0
 4BK  CONST_28  CAA  CAB  CAC  OAN   180.00   0.0  0
 4BK  CONST_29  NAM  CAB  CAC  CAD   180.00   0.0  0
 4BK  CONST_30  NAM  CAB  CAA  CAF   180.00   0.0  0
 4BK  CONST_31  NBF  CBG  CBC  SAZ   180.00   0.0  0
 4BK  CONST_32  CBE  NBD  CBC  SAZ   180.00   0.0  0
 4BK  CONST_33  CBH  NBF  CBG  CBC   180.00   0.0  0
 4BK  CONST_34  CBI  CBE  NBD  CBC   180.00   0.0  0
 4BK  CONST_35  CBI  CBE  NBF  CBG   180.00   0.0  0
 4BK  CONST_36  CBH  NBF  CBE  NBD   180.00   0.0  0
 4BK  CONST_37  OAJ  CAH  NAG  CAE   180.00   0.0  0
 4BK  CONST_38  CAK  NAI  CAF  CAE   180.00   0.0  0
 4BK  CONST_39  CAK  NAI  CAH  NAG   180.00   0.0  0
 4BK  CONST_40  NAI  CAH  NAG  CAL   180.00   0.0  0
 4BK  CONST_41  CAF  CAE  NAG  CAL   180.00   0.0  0
 4BK  CONST_42  CAF  NAI  CAH  OAJ   180.00   0.0  0
 4BK  CONST_43  H12  CAQ  CAR  CAS   180.00   0.0  0
 4BK  CONST_44  H11  CAR  CAS  CAT   180.00   0.0  0
 4BK  CONST_45  H13  CAP  CAO  CAT   180.00   0.0  0
 4BK  CONST_46  H10  CAT  CAS  CAR   180.00   0.0  0
 4BK  CONST_47  H21  CAA  CAB  CAC   180.00   0.0  0
 4BK  CONST_48  H14  CAD  CAE  NAG     0.00   0.0  0
 4BK  CONST_49  H23  CBG  CBC  NBD   180.00   0.0  0
 4BK  CONST_52  OAJ  CAH  NAG  CAL     0.00   0.0  0
 4BK  CONST_53  CAK  NAI  CAH  OAJ     0.00   0.0  0
 4BK  Var_01    CAD  CAC  OAN  CAO   -47.29  30.0  1
 4BK  Var_02    CAT  CAS  OAU  CAV  -179.58  30.0  2
 4BK  Var_03    CBC  SAZ  NAM  CAB    62.45  30.0  3
 4BK  Var_04    CBG  CBC  SAZ  NAM  -109.47  30.0  2
 4BK  Var_05    H15  CAL  NAG  CAE  -173.39  30.0  3
 4BK  Var_06    H18  CAK  NAI  CAH     5.20  30.0  3
 4BK  Var_07    H27  CBH  NBF  CBG    67.32  30.0  2
 4BK  Var_08    H24  CBI  CBE  NBD   107.97  30.0  2
 4BK  Var_09    H8   CAV  OAU  CAS    56.93  30.0  1
 4BK  Var_10    OAU  CAV  CAW  CAX    57.69  30.0  3
 4BK  Var_11    H5   CAY  CAW  CAX    59.42  30.0  3
 4BK  Var_12    H1   CAX  CAW  CAY    54.09  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
 4BK  plan-1  SAZ  0.020
 4BK  plan-1  CBC  0.020
 4BK  plan-1  CBG  0.020
 4BK  plan-1  NBD  0.020
 4BK  plan-1  CBE  0.020
 4BK  plan-1  CBI  0.020
 4BK  plan-1  NBF  0.020
 4BK  plan-1  CBH  0.020
 4BK  plan-1  H23  0.020
 4BK  plan-2  OAU  0.020
 4BK  plan-2  CAS  0.020
 4BK  plan-2  CAT  0.020
 4BK  plan-2  CAR  0.020
 4BK  plan-2  CAQ  0.020
 4BK  plan-2  CAP  0.020
 4BK  plan-2  CAO  0.020
 4BK  plan-2  OAN  0.020
 4BK  plan-2  H10  0.020
 4BK  plan-2  H11  0.020
 4BK  plan-2  H12  0.020
 4BK  plan-2  H13  0.020
 4BK  plan-3  OAN  0.020
 4BK  plan-3  CAC  0.020
 4BK  plan-3  CAD  0.020
 4BK  plan-3  CAE  0.020
 4BK  plan-3  NAG  0.020
 4BK  plan-3  CAL  0.020
 4BK  plan-3  CAH  0.020
 4BK  plan-3  OAJ  0.020
 4BK  plan-3  NAI  0.020
 4BK  plan-3  CAK  0.020
 4BK  plan-3  CAF  0.020
 4BK  plan-3  CAA  0.020
 4BK  plan-3  CAB  0.020
 4BK  plan-3  NAM  0.020
 4BK  plan-3  H14  0.020
 4BK  plan-3  H21  0.020
 4BK  plan-4  CAB  0.020
 4BK  plan-4  NAM  0.020
 4BK  plan-4  SAZ  0.020
 4BK  plan-4  H22  0.020

