# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 09:24:53 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: N-(1,3-dimethyl-2-oxo-6-{3-[(3S)-tetrahydrofuran-3-ylmethoxy]phenoxy}-2,3-dihydro-1H-benzimidazol-5-yl)-1-methyl-1H-imidazole-4-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cnc(c1)[S](=O)(=O)Nc2cc3N(C)C(=O)N(C)c3cc2Oc4cccc(OC[C@H]5CCOC5)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
 4BV  4BV  N-(1,3-dimethyl-2-oxo-6-{3-[(3S)-tetrahydrofuran-3-ylmethoxy]phenoxy}-2,3-dihydro-1H-benzimidazol-5-yl)-1-methyl-1H-imidazole-4-sulfonamide  ligand  63  36  .  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_4BV
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
 4BV  CBG  C  CH2   0  -0.491   8.1388  -0.6057  -0.5887
 4BV  CBH  C  CH2   0  -0.153   8.7484  -1.9183  -1.0573
 4BV  OBI  O  O2    0  -0.504   7.7472  -2.9113  -0.8773
 4BV  CBJ  C  CH2   0  -0.119   6.4992  -2.3028  -0.5886
 4BV  CBF  C  CH1   0  -0.346   6.6600  -0.8175  -0.9039
 4BV  CBE  C  CH2   0  -0.174   5.7512   0.0802  -0.0995
 4BV  OBD  O  O2    0  -0.477   4.4108  -0.2603  -0.4188
 4BV  CAZ  C  CR6   0   0.407   3.4065   0.3751   0.2109
 4BV  CAY  C  CR16  0  -0.437   2.1200  -0.0422  -0.1285
 4BV  CBA  C  CR16  0  -0.393   3.5836   1.3957   1.1439
 4BV  CBB  C  CR16  0  -0.234   2.4638   1.9735   1.7280
 4BV  CBC  C  CR16  0  -0.353   1.1780   1.5671   1.4110
 4BV  CAX  C  CR6   0   0.368   1.0235   0.5509   0.4725
 4BV  OAM  O  O2    0  -0.509  -0.1938   0.0469   0.1173
 4BV  CAB  C  CR6   0   0.335  -1.3152   0.8134   0.2483
 4BV  CAA  C  CR16  0  -0.381  -1.4320   2.0149  -0.4477
 4BV  CAF  C  CR56  0   0.357  -2.6224   2.6976  -0.3245
 4BV  NAI  N  NR5   0  -0.587  -3.0493   3.8807  -0.8723
 4BV  CAK  C  CH3   0  -0.538  -2.2740   4.7116  -1.7573
 4BV  CAH  C  CR5   0   0.660  -4.3366   4.1520  -0.4581
 4BV  OAJ  O  O     0  -0.496  -5.0101   5.1195  -0.7594
 4BV  NAG  N  NR5   0  -0.586  -4.7035   3.1117   0.3628
 4BV  CAL  C  CH3   0  -0.535  -5.9783   2.9900   1.0218
 4BV  CAE  C  CR56  0   0.335  -3.6704   2.2080   0.4635
 4BV  CAD  C  CR16  0  -0.340  -3.5507   1.0291   1.1612
 4BV  CAC  C  CR6   0   0.167  -2.3470   0.3276   1.0547
 4BV  NAN  N  NC1   0  -0.793  -2.2031  -0.8839   1.7752
 4BV  SAO  S  S     0   1.336  -2.7721  -2.2812   1.0595
 4BV  OAP  O  OS    0  -0.654  -2.5235  -3.3377   2.0218
 4BV  OAQ  O  OS    0  -0.648  -4.1168  -1.9873   0.5993
 4BV  CAR  C  CR5   0  -0.123  -1.7898  -2.5507  -0.3483
 4BV  CAV  C  CR15  0  -0.024  -2.0512  -2.0985  -1.6128
 4BV  NAS  N  N     0  -0.417  -0.5621  -3.1229  -0.2660
 4BV  CAT  C  CR15  0   0.104  -0.0819  -3.0309  -1.4755
 4BV  NAU  N  NR5   0  -0.397  -0.9455  -2.4228  -2.3244
 4BV  CAW  C  CH3   0  -0.520  -0.7161  -2.1459  -3.7278
 4BV  H1   H  HCH2  0   0.237   8.2817  -0.4699   0.4871
 4BV  H2   H  HCH2  0   0.258   8.5671   0.2586  -1.0954
 4BV  H3   H  HCH2  0   0.205   9.0285  -1.8591  -2.1153
 4BV  H4   H  HCH2  0   0.223   9.6423  -2.1930  -0.4923
 4BV  H5   H  HCH2  0   0.226   5.7168  -2.7803  -1.1823
 4BV  H6   H  HCH2  0   0.197   6.2462  -2.4413   0.4716
 4BV  H7   H  HCH1  0   0.259   6.4898  -0.6424  -1.9714
 4BV  H8   H  HCH2  0   0.223   5.9353  -0.0649   0.9723
 4BV  H9   H  HCH2  0   0.241   5.9471   1.1321  -0.3343
 4BV  H10  H  HCR6  0   0.271   1.9810  -0.8333  -0.8553
 4BV  H11  H  HCR6  0   0.280   4.5663   1.7474   1.4239
 4BV  H12  H  HCR6  0   0.266   2.5996   2.7627   2.4557
 4BV  H13  H  HCR6  0   0.277   0.3261   2.0295   1.8910
 4BV  H14  H  HCR6  0   0.297  -0.6220   2.3788  -1.0669
 4BV  H15  H  HCH3  0   0.258  -2.0613   4.1901  -2.6901
 4BV  H16  H  HCH3  0   0.272  -2.8335   5.6144  -1.9822
 4BV  H17  H  HCH3  0   0.258  -1.3327   4.9927  -1.2866
 4BV  H18  H  HCH3  0   0.270  -6.6291   3.7932   0.6898
 4BV  H19  H  HCH3  0   0.256  -6.4446   2.0377   0.7715
 4BV  H20  H  HCH3  0   0.257  -5.8648   3.0549   2.1038
 4BV  H21  H  HCR6  0   0.285  -4.3425   0.6501   1.7924
 4BV  H22  H  HNC1  0   0.414  -1.2921  -1.0327   2.1984
 4BV  H23  H  HCR5  0   0.319  -2.9024  -1.5993  -2.0438
 4BV  H24  H  HCR5  0   0.299   0.8788  -3.3979  -1.8041
 4BV  H25  H  HCH3  0   0.269  -0.5906  -1.0776  -3.8890
 4BV  H26  H  HCH3  0   0.271   0.1862  -2.6602  -4.0455
 4BV  H27  H  HCH3  0   0.272  -1.5525  -2.5046  -4.3219

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
 4BV  CAK  NAI  single    1.440  0.020  1.440
 4BV  OAJ  CAH  double    1.217  0.020  1.217
 4BV  OBI  CBH  single    1.422  0.020  1.422
 4BV  OBI  CBJ  single    1.418  0.020  1.418
 4BV  CAH  NAI  single    1.379  0.020  1.379
 4BV  CAH  NAG  single    1.375  0.020  1.375
 4BV  NAI  CAF  single    1.372  0.020  1.372
 4BV  CBH  CBG  single    1.521  0.020  1.521
 4BV  CBJ  CBF  single    1.527  0.020  1.527
 4BV  NAG  CAL  single    1.440  0.020  1.440
 4BV  NAG  CAE  single    1.376  0.020  1.376
 4BV  CAF  CAA  aromatic  1.378  0.020  1.378
 4BV  CAF  CAE  aromatic  1.400  0.020  1.400
 4BV  CBG  CBF  single    1.527  0.020  1.527
 4BV  CBF  CBE  single    1.510  0.020  1.510
 4BV  CAA  CAB  aromatic  1.393  0.020  1.393
 4BV  CAE  CAD  aromatic  1.375  0.020  1.375
 4BV  CBE  OBD  single    1.419  0.020  1.419
 4BV  OBD  CAZ  single    1.345  0.020  1.345
 4BV  CAZ  CAY  aromatic  1.394  0.020  1.394
 4BV  CAZ  CBA  aromatic  1.394  0.020  1.394
 4BV  CAB  OAM  single    1.365  0.020  1.365
 4BV  CAB  CAC  aromatic  1.397  0.020  1.397
 4BV  CAY  CAX  aromatic  1.384  0.020  1.384
 4BV  CAD  CAC  aromatic  1.397  0.020  1.397
 4BV  CBA  CBB  aromatic  1.389  0.020  1.389
 4BV  CAX  OAM  single    1.365  0.020  1.365
 4BV  CAX  CBC  aromatic  1.392  0.020  1.392
 4BV  CAC  NAN  single    1.417  0.020  1.417
 4BV  CBB  CBC  aromatic  1.385  0.020  1.385
 4BV  CAW  NAU  single    1.449  0.020  1.449
 4BV  NAU  CAV  aromatic  1.354  0.020  1.354
 4BV  NAU  CAT  aromatic  1.355  0.020  1.355
 4BV  CAV  CAR  aromatic  1.368  0.020  1.368
 4BV  NAN  SAO  single    1.670  0.020  1.670
 4BV  CAT  NAS  aromatic  1.305  0.020  1.305
 4BV  CAR  NAS  aromatic  1.357  0.020  1.357
 4BV  CAR  SAO  single    1.738  0.020  1.738
 4BV  SAO  OAQ  double    1.451  0.020  1.451
 4BV  SAO  OAP  double    1.450  0.020  1.450
 4BV  CBG  H1   single    0.970  0.020  1.090
 4BV  CBG  H2   single    0.970  0.020  1.090
 4BV  CBH  H3   single    0.970  0.020  1.090
 4BV  CBH  H4   single    0.970  0.020  1.090
 4BV  CBJ  H5   single    0.970  0.020  1.090
 4BV  CBJ  H6   single    0.970  0.020  1.090
 4BV  CBF  H7   single    0.970  0.020  1.090
 4BV  CBE  H8   single    0.970  0.020  1.090
 4BV  CBE  H9   single    0.970  0.020  1.090
 4BV  CAY  H10  single    0.930  0.020  1.080
 4BV  CBA  H11  single    0.930  0.020  1.080
 4BV  CBB  H12  single    0.930  0.020  1.080
 4BV  CBC  H13  single    0.930  0.020  1.080
 4BV  CAA  H14  single    0.930  0.020  1.080
 4BV  CAK  H15  single    0.970  0.020  1.090
 4BV  CAK  H16  single    0.970  0.020  1.090
 4BV  CAK  H17  single    0.970  0.020  1.090
 4BV  CAL  H18  single    0.970  0.020  1.090
 4BV  CAL  H19  single    0.970  0.020  1.090
 4BV  CAL  H20  single    0.970  0.020  1.090
 4BV  CAD  H21  single    0.930  0.020  1.080
 4BV  NAN  H22  single    0.890  0.020  1.040
 4BV  CAV  H23  single    0.930  0.020  1.080
 4BV  CAT  H24  single    0.930  0.020  1.080
 4BV  CAW  H25  single    0.970  0.020  1.090
 4BV  CAW  H26  single    0.970  0.020  1.090
 4BV  CAW  H27  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
 4BV  H2   CBG  H1   107.91  3.000
 4BV  H2   CBG  CBF  113.25  3.000
 4BV  H1   CBG  CBF  110.30  3.000
 4BV  H2   CBG  CBH  112.56  3.000
 4BV  H1   CBG  CBH  110.96  3.000
 4BV  CBF  CBG  CBH  101.82  3.000
 4BV  H4   CBH  H3   107.67  3.000
 4BV  H4   CBH  OBI  109.58  3.000
 4BV  H3   CBH  OBI  109.87  3.000
 4BV  H4   CBH  CBG  112.68  3.000
 4BV  H3   CBH  CBG  110.68  3.000
 4BV  OBI  CBH  CBG  106.35  3.000
 4BV  CBJ  OBI  CBH  110.23  3.000
 4BV  H6   CBJ  H5   107.72  3.000
 4BV  H6   CBJ  CBF  110.25  3.000
 4BV  H5   CBJ  CBF  112.86  3.000
 4BV  H6   CBJ  OBI  110.19  3.000
 4BV  H5   CBJ  OBI  109.40  3.000
 4BV  CBF  CBJ  OBI  106.42  3.000
 4BV  H7   CBF  CBE  109.32  3.000
 4BV  H7   CBF  CBJ  109.91  3.000
 4BV  CBE  CBF  CBJ  113.89  3.000
 4BV  H7   CBF  CBG  109.25  3.000
 4BV  CBE  CBF  CBG  112.99  3.000
 4BV  CBJ  CBF  CBG  101.20  3.000
 4BV  H9   CBE  H8   107.84  3.000
 4BV  H9   CBE  OBD  110.55  3.000
 4BV  H8   CBE  OBD  110.27  3.000
 4BV  H9   CBE  CBF  110.43  3.000
 4BV  H8   CBE  CBF  109.93  3.000
 4BV  OBD  CBE  CBF  107.82  3.000
 4BV  CAZ  OBD  CBE  119.11  3.000
 4BV  CBA  CAZ  CAY  119.94  3.000
 4BV  CBA  CAZ  OBD  124.36  3.000
 4BV  CAY  CAZ  OBD  115.70  3.000
 4BV  H10  CAY  CAX  120.18  3.000
 4BV  H10  CAY  CAZ  120.01  3.000
 4BV  CAX  CAY  CAZ  119.80  3.000
 4BV  H11  CBA  CBB  119.27  3.000
 4BV  H11  CBA  CAZ  121.81  3.000
 4BV  CBB  CBA  CAZ  118.92  3.000
 4BV  H12  CBB  CBC  118.97  3.000
 4BV  H12  CBB  CBA  119.02  3.000
 4BV  CBC  CBB  CBA  122.01  3.000
 4BV  H13  CBC  CAX  121.60  3.000
 4BV  H13  CBC  CBB  120.27  3.000
 4BV  CAX  CBC  CBB  118.13  3.000
 4BV  OAM  CAX  CBC  122.97  3.000
 4BV  CBC  CAX  CAY  121.18  3.000
 4BV  OAM  CAX  CAY  115.82  3.000
 4BV  CAB  OAM  CAX  120.04  3.000
 4BV  CAC  CAB  CAA  121.76  3.000
 4BV  CAC  CAB  OAM  117.85  3.000
 4BV  CAA  CAB  OAM  120.35  3.000
 4BV  H14  CAA  CAF  122.07  3.000
 4BV  H14  CAA  CAB  120.85  3.000
 4BV  CAF  CAA  CAB  117.07  3.000
 4BV  CAE  CAF  NAI  107.07  3.000
 4BV  CAE  CAF  CAA  121.60  3.000
 4BV  NAI  CAF  CAA  131.34  3.000
 4BV  CAH  NAI  CAK  124.99  3.000
 4BV  CAH  NAI  CAF  109.88  3.000
 4BV  CAK  NAI  CAF  125.12  3.000
 4BV  H17  CAK  H16  108.68  3.000
 4BV  H17  CAK  H15  108.95  3.000
 4BV  H16  CAK  H15  108.74  3.000
 4BV  H17  CAK  NAI  110.39  3.000
 4BV  H16  CAK  NAI  109.24  3.000
 4BV  H15  CAK  NAI  110.79  3.000
 4BV  NAG  CAH  OAJ  126.99  3.000
 4BV  NAG  CAH  NAI  106.24  3.000
 4BV  OAJ  CAH  NAI  126.77  3.000
 4BV  CAE  NAG  CAL  125.13  3.000
 4BV  CAE  NAG  CAH  109.88  3.000
 4BV  CAL  NAG  CAH  124.98  3.000
 4BV  H20  CAL  H19  108.95  3.000
 4BV  H20  CAL  H18  108.78  3.000
 4BV  H19  CAL  H18  108.65  3.000
 4BV  H20  CAL  NAG  110.92  3.000
 4BV  H19  CAL  NAG  110.34  3.000
 4BV  H18  CAL  NAG  109.15  3.000
 4BV  CAD  CAE  NAG  131.71  3.000
 4BV  CAD  CAE  CAF  121.36  3.000
 4BV  NAG  CAE  CAF  106.93  3.000
 4BV  H21  CAD  CAC  119.96  3.000
 4BV  H21  CAD  CAE  122.21  3.000
 4BV  CAC  CAD  CAE  117.82  3.000
 4BV  NAN  CAC  CAD  118.56  3.000
 4BV  NAN  CAC  CAB  121.06  3.000
 4BV  CAD  CAC  CAB  120.39  3.000
 4BV  H22  NAN  SAO  111.20  3.000
 4BV  H22  NAN  CAC  115.37  3.000
 4BV  SAO  NAN  CAC  117.58  3.000
 4BV  CAR  SAO  OAQ  107.35  3.000
 4BV  OAQ  SAO  OAP  121.11  3.000
 4BV  CAR  SAO  OAP  109.13  3.000
 4BV  OAP  SAO  NAN  105.47  3.000
 4BV  OAQ  SAO  NAN  106.39  3.000
 4BV  CAR  SAO  NAN  106.52  3.000
 4BV  NAS  CAR  CAV  111.61  3.000
 4BV  NAS  CAR  SAO  121.85  3.000
 4BV  CAV  CAR  SAO  126.12  3.000
 4BV  H23  CAV  NAU  123.10  3.000
 4BV  H23  CAV  CAR  132.40  3.000
 4BV  NAU  CAV  CAR  104.51  3.000
 4BV  CAT  NAS  CAR  104.30  3.000
 4BV  H24  CAT  NAU  121.93  3.000
 4BV  H24  CAT  NAS  125.86  3.000
 4BV  NAU  CAT  NAS  112.20  3.000
 4BV  CAW  NAU  CAT  126.28  3.000
 4BV  CAT  NAU  CAV  107.37  3.000
 4BV  CAW  NAU  CAV  126.34  3.000
 4BV  H27  CAW  H26  108.86  3.000
 4BV  H27  CAW  H25  109.39  3.000
 4BV  H26  CAW  H25  109.02  3.000
 4BV  H27  CAW  NAU  110.15  3.000
 4BV  H26  CAW  NAU  108.93  3.000
 4BV  H25  CAW  NAU  110.46  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
 4BV  CONST_01  CBC  CAX  CAY  CAZ     0.00   0.0  0
 4BV  CONST_02  CBC  CBB  CBA  CAZ     0.00   0.0  0
 4BV  CONST_03  CBB  CBA  CAZ  CAY     0.00   0.0  0
 4BV  CONST_04  CBB  CBC  CAX  CAY     0.00   0.0  0
 4BV  CONST_05  CAX  CAY  CAZ  CBA     0.00   0.0  0
 4BV  CONST_06  CAX  CBC  CBB  CBA     0.00   0.0  0
 4BV  CONST_07  CAE  CAF  CAA  CAB     0.00   0.0  0
 4BV  CONST_08  CAE  CAD  CAC  CAB     0.00   0.0  0
 4BV  CONST_09  CAD  CAE  CAF  CAA     0.00   0.0  0
 4BV  CONST_10  CAD  CAC  CAB  CAA     0.00   0.0  0
 4BV  CONST_11  CAC  CAB  CAA  CAF     0.00   0.0  0
 4BV  CONST_12  CAC  CAD  CAE  CAF     0.00   0.0  0
 4BV  CONST_13  CAT  NAU  CAV  CAR     0.00   0.0  0
 4BV  CONST_14  NAU  CAT  NAS  CAR     0.00   0.0  0
 4BV  CONST_15  NAS  CAT  NAU  CAV     0.00   0.0  0
 4BV  CONST_16  CAT  NAS  CAR  CAV     0.00   0.0  0
 4BV  CONST_17  NAU  CAV  CAR  NAS     0.00   0.0  0
 4BV  CONST_18  NAG  CAH  NAI  CAF     0.00   0.0  0
 4BV  CONST_19  CAH  NAG  CAE  CAF     0.00   0.0  0
 4BV  CONST_20  CAE  NAG  CAH  NAI     0.00   0.0  0
 4BV  CONST_21  NAG  CAE  CAF  NAI     0.00   0.0  0
 4BV  CONST_22  CAE  CAF  NAI  CAH     0.00   0.0  0
 4BV  CONST_23  CAX  CAY  CAZ  OBD   180.00   0.0  0
 4BV  CONST_24  CBB  CBA  CAZ  OBD   180.00   0.0  0
 4BV  CONST_25  OAM  CAX  CAY  CAZ   180.00   0.0  0
 4BV  CONST_26  OAM  CAX  CBC  CBB   180.00   0.0  0
 4BV  CONST_27  CAF  CAA  CAB  OAM   180.00   0.0  0
 4BV  CONST_28  CAD  CAC  CAB  OAM   180.00   0.0  0
 4BV  CONST_29  NAN  CAC  CAB  CAA   180.00   0.0  0
 4BV  CONST_30  NAN  CAC  CAD  CAE   180.00   0.0  0
 4BV  CONST_31  NAU  CAV  CAR  SAO   180.00   0.0  0
 4BV  CONST_32  CAT  NAS  CAR  SAO   180.00   0.0  0
 4BV  CONST_33  CAW  NAU  CAV  CAR   180.00   0.0  0
 4BV  CONST_34  CAW  NAU  CAT  NAS   180.00   0.0  0
 4BV  CONST_35  OAJ  CAH  NAI  CAF   180.00   0.0  0
 4BV  CONST_36  CAL  NAG  CAE  CAF   180.00   0.0  0
 4BV  CONST_37  CAL  NAG  CAH  NAI   180.00   0.0  0
 4BV  CONST_38  NAG  CAH  NAI  CAK   180.00   0.0  0
 4BV  CONST_39  CAE  CAF  NAI  CAK   180.00   0.0  0
 4BV  CONST_40  CAE  NAG  CAH  OAJ   180.00   0.0  0
 4BV  CONST_41  H12  CBB  CBA  CAZ   180.00   0.0  0
 4BV  CONST_42  H11  CBA  CAZ  CAY   180.00   0.0  0
 4BV  CONST_43  H13  CBC  CAX  CAY   180.00   0.0  0
 4BV  CONST_44  H10  CAY  CAZ  CBA   180.00   0.0  0
 4BV  CONST_45  H21  CAD  CAC  CAB   180.00   0.0  0
 4BV  CONST_46  H14  CAA  CAF  NAI     0.00   0.0  0
 4BV  CONST_47  H24  CAT  NAS  CAR   180.00   0.0  0
 4BV  CONST_48  H23  CAV  CAR  NAS   180.00   0.0  0
 4BV  CONST_51  OAJ  CAH  NAI  CAK     0.00   0.0  0
 4BV  CONST_52  CAL  NAG  CAH  OAJ     0.00   0.0  0
 4BV  Var_01    CBF  CBJ  OBI  CBH    12.82  30.0  1
 4BV  Var_02    CBF  CBG  CBH  OBI   -30.34  30.0  1
 4BV  Var_03    CAA  CAB  OAM  CAX    60.61  30.0  2
 4BV  Var_04    H3   CBH  OBI  CBJ  -108.55  30.0  1
 4BV  Var_05    CAY  CAZ  OBD  CBE  -178.19  30.0  2
 4BV  Var_06    CAR  SAO  NAN  CAC    65.41  30.0  3
 4BV  Var_07    CAV  CAR  SAO  NAN   -91.25  30.0  1
 4BV  Var_08    H15  CAK  NAI  CAF    63.94  30.0  3
 4BV  Var_09    H18  CAL  NAG  CAH     5.53  30.0  3
 4BV  Var_10    H25  CAW  NAU  CAV    69.02  30.0  2
 4BV  Var_11    H8   CBE  OBD  CAZ    57.67  30.0  2

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
 4BV  chir_01  CBF  CBJ  CBG  CBE  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
 4BV  plan-1  SAO  0.020
 4BV  plan-1  CAR  0.020
 4BV  plan-1  CAV  0.020
 4BV  plan-1  NAS  0.020
 4BV  plan-1  CAT  0.020
 4BV  plan-1  NAU  0.020
 4BV  plan-1  CAW  0.020
 4BV  plan-1  H23  0.020
 4BV  plan-1  H24  0.020
 4BV  plan-2  OBD  0.020
 4BV  plan-2  CAZ  0.020
 4BV  plan-2  CAY  0.020
 4BV  plan-2  CBA  0.020
 4BV  plan-2  CBB  0.020
 4BV  plan-2  CBC  0.020
 4BV  plan-2  CAX  0.020
 4BV  plan-2  OAM  0.020
 4BV  plan-2  H10  0.020
 4BV  plan-2  H11  0.020
 4BV  plan-2  H12  0.020
 4BV  plan-2  H13  0.020
 4BV  plan-3  OAM  0.020
 4BV  plan-3  CAB  0.020
 4BV  plan-3  CAA  0.020
 4BV  plan-3  CAF  0.020
 4BV  plan-3  NAI  0.020
 4BV  plan-3  CAK  0.020
 4BV  plan-3  CAH  0.020
 4BV  plan-3  OAJ  0.020
 4BV  plan-3  NAG  0.020
 4BV  plan-3  CAL  0.020
 4BV  plan-3  CAE  0.020
 4BV  plan-3  CAD  0.020
 4BV  plan-3  CAC  0.020
 4BV  plan-3  NAN  0.020
 4BV  plan-3  H14  0.020
 4BV  plan-3  H21  0.020
 4BV  plan-4  CAC  0.020
 4BV  plan-4  NAN  0.020
 4BV  plan-4  SAO  0.020
 4BV  plan-4  H22  0.020

