# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 14:05:24 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: naphthalene-2,6-disulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)c1ccc2cc(ccc2c1)[S](O)(=O)=O
#
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
 BIH  BIH  'naphthalene-2,6-disulfonic acid'  ligand  24  18  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BIH
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
 BIH  O31  O  OS     0  -0.752   4.7664  -0.7883   1.1620
 BIH  S3   S  S      0   1.416   4.2813   0.0802   0.0761
 BIH  O32  O  OS     0  -0.742   4.4846   1.5156   0.3324
 BIH  O3   O  OS    -1  -0.754   4.7403  -0.3496  -1.2559
 BIH  C2   C  CR6    0  -0.212   2.5105  -0.1734   0.0428
 BIH  C1   C  CR16   0  -0.252   2.0298  -1.4934  -0.1107
 BIH  C    C  CR16   0  -0.303   0.6862  -1.7299  -0.1640
 BIH  C8A  C  CR66   0   0.133  -0.2416  -0.6650  -0.0683
 BIH  C5   C  CR16   0  -0.328  -1.6376  -0.8861  -0.1211
 BIH  C4A  C  CR66   0   0.133   0.2456   0.6556   0.0868
 BIH  C4   C  CR16   0  -0.328   1.6417   0.8766   0.1399
 BIH  C9   C  CR16   0  -0.303  -0.6821   1.7204   0.1827
 BIH  C8   C  CR16   0  -0.252  -2.0257   1.4838   0.1297
 BIH  C7   C  CR6    0  -0.212  -2.5065   0.1639  -0.0236
 BIH  S6   S  S      0   1.416  -4.2772  -0.0897  -0.0578
 BIH  O6   O  OS    -1  -0.754  -4.7375   0.3449   1.2722
 BIH  O61  O  OS     0  -0.752  -4.7612   0.7748  -1.1472
 BIH  O1   O  OS     0  -0.742  -4.4802  -1.5261  -0.3090
 BIH  H1   H  HCR6   0   0.269   2.7246  -2.3201  -0.1811
 BIH  H    H  HCR6   0   0.261   0.3172  -2.7415  -0.2808
 BIH  H5   H  HCR6   0   0.266  -2.0059  -1.8973  -0.2405
 BIH  H4   H  HCR6   0   0.266   2.0100   1.8879   0.2592
 BIH  H9   H  HCR6   0   0.261  -0.3129   2.7319   0.2996
 BIH  H8   H  HCR6   0   0.269  -2.7206   2.3103   0.2012

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
 BIH  O31  S3   deloc     1.473  0.020  1.473
 BIH  S3   O32  deloc     1.472  0.020  1.472
 BIH  S3   O3   deloc     1.473  0.020  1.473
 BIH  S3   C2   single    1.789  0.020  1.789
 BIH  C2   C1   aromatic  1.413  0.020  1.413
 BIH  C2   C4   aromatic  1.366  0.020  1.366
 BIH  C1   C    aromatic  1.365  0.020  1.365
 BIH  C1   H1   single    0.930  0.020  1.080
 BIH  C    C8A  aromatic  1.416  0.020  1.416
 BIH  C    H    single    0.930  0.020  1.080
 BIH  C8A  C5   aromatic  1.414  0.020  1.414
 BIH  C8A  C4A  aromatic  1.416  0.020  1.416
 BIH  C5   C7   aromatic  1.366  0.020  1.366
 BIH  C5   H5   single    0.930  0.020  1.080
 BIH  C4A  C4   aromatic  1.415  0.020  1.415
 BIH  C4A  C9   aromatic  1.415  0.020  1.415
 BIH  C4   H4   single    0.930  0.020  1.080
 BIH  C9   C8   aromatic  1.365  0.020  1.365
 BIH  C9   H9   single    0.930  0.020  1.080
 BIH  C8   C7   aromatic  1.413  0.020  1.413
 BIH  C8   H8   single    0.930  0.020  1.080
 BIH  C7   S6   single    1.789  0.020  1.789
 BIH  S6   O6   deloc     1.473  0.020  1.473
 BIH  S6   O61  deloc     1.473  0.020  1.473
 BIH  S6   O1   deloc     1.472  0.020  1.472

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
 BIH  C2   S3   O3   104.49  3.000
 BIH  C2   S3   O32  106.15  3.000
 BIH  O3   S3   O32  113.51  3.000
 BIH  C2   S3   O31  104.84  3.000
 BIH  O3   S3   O31  113.08  3.000
 BIH  O32  S3   O31  113.65  3.000
 BIH  C4   C2   C1   120.61  3.000
 BIH  C4   C2   S3   121.28  3.000
 BIH  C1   C2   S3   118.10  3.000
 BIH  H1   C1   C    119.81  3.000
 BIH  H1   C1   C2   120.14  3.000
 BIH  C    C1   C2   120.05  3.000
 BIH  H    C    C8A  119.12  3.000
 BIH  H    C    C1   120.08  3.000
 BIH  C8A  C    C1   120.80  3.000
 BIH  C4A  C8A  C5   119.30  3.000
 BIH  C4A  C8A  C    118.91  3.000
 BIH  C5   C8A  C    121.79  3.000
 BIH  H5   C5   C7   120.62  3.000
 BIH  H5   C5   C8A  119.06  3.000
 BIH  C7   C5   C8A  120.32  3.000
 BIH  C9   C4A  C4   121.79  3.000
 BIH  C9   C4A  C8A  118.91  3.000
 BIH  C4   C4A  C8A  119.30  3.000
 BIH  H4   C4   C4A  119.06  3.000
 BIH  H4   C4   C2   120.61  3.000
 BIH  C4A  C4   C2   120.32  3.000
 BIH  H9   C9   C8   120.10  3.000
 BIH  H9   C9   C4A  119.11  3.000
 BIH  C8   C9   C4A  120.80  3.000
 BIH  H8   C8   C7   120.13  3.000
 BIH  H8   C8   C9   119.81  3.000
 BIH  C7   C8   C9   120.06  3.000
 BIH  S6   C7   C8   118.12  3.000
 BIH  S6   C7   C5   121.27  3.000
 BIH  C8   C7   C5   120.61  3.000
 BIH  O1   S6   O61  113.65  3.000
 BIH  O1   S6   O6   113.51  3.000
 BIH  O61  S6   O6   113.08  3.000
 BIH  O1   S6   C7   106.14  3.000
 BIH  O61  S6   C7   104.84  3.000
 BIH  O6   S6   C7   104.49  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
 BIH  CONST_01  C8A  C    C1   C2     0.00   0.0  0
 BIH  CONST_02  C8A  C4A  C4   C2     0.00   0.0  0
 BIH  CONST_03  C9   C4A  C4   C2   180.00   0.0  0
 BIH  CONST_04  C4A  C4   C2   C1     0.00   0.0  0
 BIH  CONST_05  C5   C8A  C    C1   180.00   0.0  0
 BIH  CONST_06  C4A  C8A  C    C1     0.00   0.0  0
 BIH  CONST_07  C4   C2   C1   C      0.00   0.0  0
 BIH  CONST_08  C7   C5   C8A  C    180.00   0.0  0
 BIH  CONST_09  C4   C4A  C8A  C      0.00   0.0  0
 BIH  CONST_10  C9   C4A  C8A  C    180.00   0.0  0
 BIH  CONST_11  C8   C7   C5   C8A    0.00   0.0  0
 BIH  CONST_12  C8   C9   C4A  C8A    0.00   0.0  0
 BIH  CONST_13  C4   C4A  C8A  C5   180.00   0.0  0
 BIH  CONST_14  C9   C4A  C8A  C5     0.00   0.0  0
 BIH  CONST_15  C9   C8   C7   C5     0.00   0.0  0
 BIH  CONST_16  C7   C5   C8A  C4A    0.00   0.0  0
 BIH  CONST_17  C7   C8   C9   C4A    0.00   0.0  0
 BIH  CONST_18  C8   C9   C4A  C4   180.00   0.0  0
 BIH  CONST_19  C    C1   C2   S3   180.00   0.0  0
 BIH  CONST_20  C4A  C4   C2   S3   180.00   0.0  0
 BIH  CONST_21  S6   C7   C5   C8A  180.00   0.0  0
 BIH  CONST_22  S6   C7   C8   C9   180.00   0.0  0
 BIH  CONST_23  H    C    C1   C2   180.00   0.0  0
 BIH  CONST_24  H4   C4   C2   C1   180.00   0.0  0
 BIH  CONST_25  H5   C5   C8A  C      0.00   0.0  0
 BIH  CONST_26  H1   C1   C    C8A  180.00   0.0  0
 BIH  CONST_27  H9   C9   C4A  C8A  180.00   0.0  0
 BIH  CONST_28  H8   C8   C7   C5   180.00   0.0  0
 BIH  Var_01    C1   C2   S3   O31  -55.79  30.0  2
 BIH  Var_02    O6   S6   C7   C5   115.79  30.0  2

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
 BIH  plan-1  S3   0.020
 BIH  plan-1  C2   0.020
 BIH  plan-1  C1   0.020
 BIH  plan-1  C    0.020
 BIH  plan-1  C8A  0.020
 BIH  plan-1  C5   0.020
 BIH  plan-1  C4A  0.020
 BIH  plan-1  C4   0.020
 BIH  plan-1  C9   0.020
 BIH  plan-1  C8   0.020
 BIH  plan-1  C7   0.020
 BIH  plan-1  S6   0.020
 BIH  plan-1  H1   0.020
 BIH  plan-1  H    0.020
 BIH  plan-1  H5   0.020
 BIH  plan-1  H4   0.020
 BIH  plan-1  H9   0.020
 BIH  plan-1  H8   0.020

