# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 20:41:37 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  21  14  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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   1.414   0.1321   0.0242   2.5630
 NAS  O1S  O  OS     0  -0.753  -0.6637   1.1439   3.0948
 NAS  O2S  O  OS     0  -0.744   1.5852   0.2144   2.7104
 NAS  O3S  O  OS    -1  -0.755  -0.3375  -1.2916   3.0299
 NAS  C1   C  CR16   0  -0.330   0.8208   0.0675  -0.1065
 NAS  C2   C  CR6    0  -0.212  -0.1949   0.0193   0.8049
 NAS  C3   C  CR16   0  -0.253  -1.5409  -0.0619   0.3788
 NAS  C4   C  CR16   0  -0.303  -1.8352  -0.0934  -0.9534
 NAS  C5   C  CR16   0  -0.310  -1.0830  -0.0837  -3.3128
 NAS  C6   C  CR16   0  -0.255  -0.0650  -0.0401  -4.2271
 NAS  C7   C  CR16   0  -0.258   1.2757   0.0420  -3.7973
 NAS  C8   C  CR16   0  -0.310   1.5722   0.0784  -2.4615
 NAS  C9   C  CR66   0   0.134   0.5413   0.0340  -1.4945
 NAS  C10  C  CR66   0   0.111  -0.8067  -0.0485  -1.9268
 NAS  H3   H  HCR6   0   0.267  -2.3403  -0.0947   1.1074
 NAS  H4   H  HCR6   0   0.258  -2.8664  -0.1542  -1.2799
 NAS  H5   H  HCR6   0   0.257  -2.1129  -0.1470  -3.6435
 NAS  H6   H  HCR6   0   0.260  -0.2848  -0.0686  -5.2864
 NAS  H7   H  HCR6   0   0.261   2.0707   0.0747  -4.5304
 NAS  H8   H  HCR6   0   0.257   2.6020   0.1412  -2.1310
 NAS  H1   H  HCR6   0   0.264   1.8512   0.1341   0.2201

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  deloc     1.473  0.020  1.473
 NAS  S   O2S  deloc     1.473  0.020  1.473
 NAS  S   O3S  deloc     1.473  0.020  1.473
 NAS  S   C2   single    1.788  0.020  1.788
 NAS  C1  C2   aromatic  1.366  0.020  1.366
 NAS  C1  C9   aromatic  1.416  0.020  1.416
 NAS  C1  H1   single    0.930  0.020  1.080
 NAS  C2  C3   aromatic  1.414  0.020  1.414
 NAS  C3  C4   aromatic  1.365  0.020  1.365
 NAS  C3  H3   single    0.930  0.020  1.080
 NAS  C4  C10  aromatic  1.417  0.020  1.417
 NAS  C4  H4   single    0.930  0.020  1.080
 NAS  C5  C6   aromatic  1.369  0.020  1.369
 NAS  C5  C10  aromatic  1.414  0.020  1.414
 NAS  C5  H5   single    0.930  0.020  1.080
 NAS  C6  C7   aromatic  1.410  0.020  1.410
 NAS  C6  H6   single    0.930  0.020  1.080
 NAS  C7  C8   aromatic  1.369  0.020  1.369
 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  1.418  0.020  1.418

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  104.53  3.000
 NAS  C2   S    O2S  106.21  3.000
 NAS  O3S  S    O2S  113.46  3.000
 NAS  C2   S    O1S  104.97  3.000
 NAS  O3S  S    O1S  113.10  3.000
 NAS  O2S  S    O1S  113.50  3.000
 NAS  H1   C1   C9   119.00  3.000
 NAS  H1   C1   C2   120.57  3.000
 NAS  C9   C1   C2   120.43  3.000
 NAS  C3   C2   C1   120.59  3.000
 NAS  C3   C2   S    118.06  3.000
 NAS  C1   C2   S    121.33  3.000
 NAS  H3   C3   C4   119.82  3.000
 NAS  H3   C3   C2   120.13  3.000
 NAS  C4   C3   C2   120.05  3.000
 NAS  H4   C4   C10  119.06  3.000
 NAS  H4   C4   C3   120.05  3.000
 NAS  C10  C4   C3   120.89  3.000
 NAS  H5   C5   C10  119.11  3.000
 NAS  H5   C5   C6   120.32  3.000
 NAS  C10  C5   C6   120.57  3.000
 NAS  H6   C6   C7   119.53  3.000
 NAS  H6   C6   C5   120.12  3.000
 NAS  C7   C6   C5   120.35  3.000
 NAS  H7   C7   C8   120.08  3.000
 NAS  H7   C7   C6   119.60  3.000
 NAS  C8   C7   C6   120.32  3.000
 NAS  H8   C8   C9   119.09  3.000
 NAS  H8   C8   C7   120.34  3.000
 NAS  C9   C8   C7   120.57  3.000
 NAS  C10  C9   C8   119.10  3.000
 NAS  C10  C9   C1   119.19  3.000
 NAS  C8   C9   C1   121.71  3.000
 NAS  C9   C10  C5   119.09  3.000
 NAS  C9   C10  C4   118.85  3.000
 NAS  C5   C10  C4   122.07  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  125.71  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

