# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 17 11:37:18 2020
#   Inital geometry file: a 63 line input string
#   Ligand name: naphthalene-2-sulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[S](=O)(=O)c1ccc2ccccc2c1
#
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
 NAS  NAS  'naphthalene-2-sulfonic acid'  ligand  22  14  .  2021-08-15  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NAS
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
 NAS  S     S  S     0   1.471   0.2275   0.1596   2.5014
 NAS  O1S   O  OS    0  -0.639  -0.8052   0.8972   3.2022
 NAS  O2S   O  OS    0  -0.635   1.6095   0.5532   2.6876
 NAS  O3S   O  OS    0  -0.715   0.0707  -1.3987   2.8352
 NAS  C1    C  CR16  0  -0.286   0.8613   0.0973  -0.1274
 NAS  C2    C  CR6   0  -0.240  -0.1550   0.0784   0.7865
 NAS  C3    C  CR16  0  -0.229  -1.5107   0.0048   0.4003
 NAS  C4    C  CR16  0  -0.301  -1.8165  -0.0505  -0.9281
 NAS  C5    C  CR16  0  -0.306  -1.0972  -0.0847  -3.2933
 NAS  C6    C  CR16  0  -0.244  -0.0910  -0.0652  -4.2207
 NAS  C7    C  CR16  0  -0.253   1.2580   0.0062  -3.8147
 NAS  C8    C  CR16  0  -0.300   1.5772   0.0595  -2.4858
 NAS  C9    C  CR66  0   0.128   0.5580   0.0415  -1.5058
 NAS  C10   C  CR66  0   0.131  -0.7993  -0.0331  -1.9129
 NAS  HOS3  H  H     0   0.505   0.1132  -1.5645   3.7939
 NAS  H3    H  HCR6  0   0.287  -2.2977  -0.0018   1.1415
 NAS  H4    H  HCR6  0   0.272  -2.8520  -0.1052  -1.2395
 NAS  H5    H  HCR6  0   0.265  -2.1319  -0.1406  -3.6081
 NAS  H6    H  HCR6  0   0.268  -0.3269  -0.1052  -5.2758
 NAS  H7    H  HCR6  0   0.269   2.0402   0.0198  -4.5617
 NAS  H8    H  HCR6  0   0.266   2.6117   0.1163  -2.1707
 NAS  H1    H  HCR6  0   0.288   1.8966   0.1585   0.1835

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
 NAS  S    O1S   double    1.450  0.020  1.450
 NAS  S    O2S   double    1.449  0.020  1.449
 NAS  S    O3S   single    1.601  0.020  1.601
 NAS  S    C2    single    1.759  0.020  1.759
 NAS  O3S  HOS3  single    0.850  0.020  0.980
 NAS  C1   C2    aromatic  1.367  0.020  1.367
 NAS  C1   C9    aromatic  1.412  0.020  1.412
 NAS  C1   H1    single    0.930  0.020  1.080
 NAS  C2   C3    aromatic  1.412  0.020  1.412
 NAS  C3   C4    aromatic  1.364  0.020  1.364
 NAS  C3   H3    single    0.930  0.020  1.080
 NAS  C4   C10   aromatic  1.416  0.020  1.416
 NAS  C4   H4    single    0.930  0.020  1.080
 NAS  C5   C6    aromatic  1.369  0.020  1.369
 NAS  C5   C10   aromatic  1.413  0.020  1.413
 NAS  C5   H5    single    0.930  0.020  1.080
 NAS  C6   C7    aromatic  1.411  0.020  1.411
 NAS  C6   H6    single    0.930  0.020  1.080
 NAS  C7   C8    aromatic  1.368  0.020  1.368
 NAS  C7   H7    single    0.930  0.020  1.080
 NAS  C8   C9    aromatic  1.414  0.020  1.414
 NAS  C8   H8    single    0.930  0.020  1.080
 NAS  C9   C10   aromatic  1.419  0.020  1.419

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
 NAS  C2    S    O3S   97.88  3.000
 NAS  C2    S    O2S  110.20  3.000
 NAS  O3S   S    O2S  109.33  3.000
 NAS  C2    S    O1S  109.87  3.000
 NAS  O3S   S    O1S  108.94  3.000
 NAS  O2S   S    O1S  118.63  3.000
 NAS  HOS3  O3S  S    111.51  3.000
 NAS  H1    C1   C9   119.20  3.000
 NAS  H1    C1   C2   121.31  3.000
 NAS  C9    C1   C2   119.49  3.000
 NAS  C3    C2   C1   122.13  3.000
 NAS  C3    C2   S    118.56  3.000
 NAS  C1    C2   S    119.31  3.000
 NAS  H3    C3   C4   120.28  3.000
 NAS  H3    C3   C2   120.79  3.000
 NAS  C4    C3   C2   118.93  3.000
 NAS  H4    C4   C10  119.19  3.000
 NAS  H4    C4   C3   119.77  3.000
 NAS  C10   C4   C3   121.05  3.000
 NAS  H5    C5   C10  119.16  3.000
 NAS  H5    C5   C6   120.41  3.000
 NAS  C10   C5   C6   120.43  3.000
 NAS  H6    C6   C7   119.41  3.000
 NAS  H6    C6   C5   120.00  3.000
 NAS  C7    C6   C5   120.59  3.000
 NAS  H7    C7   C8   120.11  3.000
 NAS  H7    C7   C6   119.57  3.000
 NAS  C8    C7   C6   120.32  3.000
 NAS  H8    C8   C9   119.18  3.000
 NAS  H8    C8   C7   120.51  3.000
 NAS  C9    C8   C7   120.31  3.000
 NAS  C10   C9   C8   119.42  3.000
 NAS  C10   C9   C1   119.17  3.000
 NAS  C8    C9   C1   121.40  3.000
 NAS  C9    C10  C5   118.93  3.000
 NAS  C9    C10  C4   119.23  3.000
 NAS  C5    C10  C4   121.84  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
 NAS  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 NAS  CONST_02  C7   C8   C9   C1   180.00   0.0  0
 NAS  CONST_03  C4   C10  C9   C1     0.00   0.0  0
 NAS  CONST_04  C5   C10  C9   C1   180.00   0.0  0
 NAS  CONST_05  C8   C9   C1   C2   180.00   0.0  0
 NAS  CONST_06  C10  C9   C1   C2     0.00   0.0  0
 NAS  CONST_07  C10  C4   C3   C2     0.00   0.0  0
 NAS  CONST_08  C9   C1   C2   C3     0.00   0.0  0
 NAS  CONST_09  C5   C10  C4   C3   180.00   0.0  0
 NAS  CONST_10  C9   C10  C4   C3     0.00   0.0  0
 NAS  CONST_11  C6   C5   C10  C4   180.00   0.0  0
 NAS  CONST_12  C8   C9   C10  C4   180.00   0.0  0
 NAS  CONST_13  C8   C7   C6   C5     0.00   0.0  0
 NAS  CONST_14  C8   C9   C10  C5     0.00   0.0  0
 NAS  CONST_15  C9   C10  C5   C6     0.00   0.0  0
 NAS  CONST_16  C9   C8   C7   C6     0.00   0.0  0
 NAS  CONST_17  C10  C5   C6   C7     0.00   0.0  0
 NAS  CONST_18  C10  C9   C8   C7     0.00   0.0  0
 NAS  CONST_19  C9   C1   C2   S    180.00   0.0  0
 NAS  CONST_20  C4   C3   C2   S    180.00   0.0  0
 NAS  CONST_21  H3   C3   C2   C1   180.00   0.0  0
 NAS  CONST_22  H8   C8   C9   C1     0.00   0.0  0
 NAS  CONST_23  H4   C4   C3   C2   180.00   0.0  0
 NAS  CONST_24  H1   C1   C2   C3   180.00   0.0  0
 NAS  CONST_25  H5   C5   C10  C4     0.00   0.0  0
 NAS  CONST_26  H7   C7   C6   C5   180.00   0.0  0
 NAS  CONST_27  H6   C6   C7   C8   180.00   0.0  0
 NAS  Var_01    C1   C2   S    O1S  145.95  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
 NAS  plan-1  S    0.020
 NAS  plan-1  C1   0.020
 NAS  plan-1  C2   0.020
 NAS  plan-1  C3   0.020
 NAS  plan-1  C4   0.020
 NAS  plan-1  C5   0.020
 NAS  plan-1  C6   0.020
 NAS  plan-1  C7   0.020
 NAS  plan-1  C8   0.020
 NAS  plan-1  C9   0.020
 NAS  plan-1  C10  0.020
 NAS  plan-1  H3   0.020
 NAS  plan-1  H4   0.020
 NAS  plan-1  H5   0.020
 NAS  plan-1  H6   0.020
 NAS  plan-1  H7   0.020
 NAS  plan-1  H8   0.020
 NAS  plan-1  H1   0.020

