# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 17:42:31 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: 2-[(2-hydroxyethyl)sulfanyl]naphthalene-1,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCSC1=CC(=O)c2ccccc2C1=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
 NQS  NQS  2-[(2-hydroxyethyl)sulfanyl]naphthalene-1,4-dione  ligand  26  16  .  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_NQS
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
 NQS  C1    C  CR16  0  -0.230  -4.4880   0.5547  -0.0028
 NQS  C2    C  CR16  0  -0.234  -4.3089  -0.8227  -0.0073
 NQS  C3    C  CR16  0  -0.264  -3.0303  -1.3580  -0.0048
 NQS  C4    C  CR66  0  -0.015  -1.9254  -0.5137   0.0020
 NQS  C5    C  CR66  0  -0.027  -2.1048   0.8722   0.0068
 NQS  C6    C  CR16  0  -0.267  -3.3889   1.4010   0.0043
 NQS  C7    C  CR6   0   0.391  -0.9297   1.7793   0.0150
 NQS  C8    C  CR16  0  -0.375   0.4049   1.1785   0.0179
 NQS  C9    C  CR6   0  -0.221   0.5919  -0.1529   0.0125
 NQS  C10   C  CR6   0   0.396  -0.5675  -1.0935   0.0037
 NQS  O1    O  O     0  -0.353  -0.3675  -2.2877  -0.0013
 NQS  O2    O  O     0  -0.390  -1.0628   2.9886   0.0187
 NQS  S6    S  S2    0   0.130   2.1036  -0.9967   0.0142
 NQS  C11   C  CH2   0  -0.612   3.3043   0.3562   0.0237
 NQS  C12   C  CH2   0  -0.135   4.6963  -0.2569   0.0217
 NQS  O15   O  OH1   0  -0.666   5.6151   0.8074   0.0349
 NQS  H1    H  HCR6  0   0.278  -5.4867   0.9704  -0.0048
 NQS  H2    H  HCR6  0   0.278  -5.1663  -1.4818  -0.0133
 NQS  H3    H  HCR6  0   0.276  -2.8933  -2.4307  -0.0081
 NQS  H6    H  HCR6  0   0.274  -3.5299   2.4732   0.0081
 NQS  H4    H  HCR6  0   0.295   1.2304   1.8778   0.0240
 NQS  H11   H  HCH2  0   0.291   3.1618   0.9790  -0.8614
 NQS  H111  H  HCH2  0   0.291   3.1601   0.9683   0.9161
 NQS  H12   H  HCH2  0   0.214   4.8110  -0.9061   0.8985
 NQS  H121  H  HCH2  0   0.214   4.8160  -0.8883  -0.8672
 NQS  H15   H  HOH1  0   0.461   6.5024   0.4367   0.0303

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
 NQS  C1   C2    aromatic  1.389  0.020  1.389
 NQS  C1   C6    aromatic  1.387  0.020  1.387
 NQS  C2   C3    aromatic  1.386  0.020  1.386
 NQS  C3   C4    aromatic  1.391  0.020  1.391
 NQS  C4   C5    aromatic  1.397  0.020  1.397
 NQS  C4   C10   single    1.477  0.020  1.477
 NQS  C5   C6    aromatic  1.389  0.020  1.389
 NQS  C5   C7    single    1.484  0.020  1.484
 NQS  C7   C8    single    1.464  0.020  1.464
 NQS  C7   O2    double    1.217  0.020  1.217
 NQS  C8   C9    double    1.345  0.020  1.345
 NQS  C9   C10   single    1.493  0.020  1.493
 NQS  C9   S6    single    1.731  0.020  1.731
 NQS  C10  O1    double    1.211  0.020  1.211
 NQS  S6   C11   single    1.809  0.020  1.809
 NQS  C11  C12   single    1.521  0.020  1.521
 NQS  C12  O15   single    1.406  0.020  1.406
 NQS  C1   H1    single    0.930  0.020  1.080
 NQS  C2   H2    single    0.930  0.020  1.080
 NQS  C3   H3    single    0.930  0.020  1.080
 NQS  C6   H6    single    0.930  0.020  1.080
 NQS  C8   H4    single    0.930  0.020  1.080
 NQS  C11  H11   single    0.970  0.020  1.090
 NQS  C11  H111  single    0.970  0.020  1.090
 NQS  C12  H12   single    0.970  0.020  1.090
 NQS  C12  H121  single    0.970  0.020  1.090
 NQS  O15  H15   single    0.850  0.020  0.980

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
 NQS  H1    C1   C6   119.81  3.000
 NQS  H1    C1   C2   120.01  3.000
 NQS  C6    C1   C2   120.19  3.000
 NQS  H2    C2   C3   119.74  3.000
 NQS  H2    C2   C1   120.14  3.000
 NQS  C3    C2   C1   120.12  3.000
 NQS  H3    C3   C4   120.11  3.000
 NQS  H3    C3   C2   119.99  3.000
 NQS  C4    C3   C2   119.90  3.000
 NQS  C10   C4   C5   120.50  3.000
 NQS  C10   C4   C3   119.50  3.000
 NQS  C5    C4   C3   120.01  3.000
 NQS  C7    C5   C6   119.95  3.000
 NQS  C7    C5   C4   120.29  3.000
 NQS  C6    C5   C4   119.76  3.000
 NQS  H6    C6   C5   119.87  3.000
 NQS  H6    C6   C1   120.11  3.000
 NQS  C5    C6   C1   120.02  3.000
 NQS  O2    C7   C8   120.51  3.000
 NQS  O2    C7   C5   121.38  3.000
 NQS  C8    C7   C5   118.10  3.000
 NQS  H4    C8   C9   122.27  3.000
 NQS  H4    C8   C7   115.50  3.000
 NQS  C9    C8   C7   122.23  3.000
 NQS  S6    C9   C10  111.78  3.000
 NQS  S6    C9   C8   127.16  3.000
 NQS  C10   C9   C8   121.06  3.000
 NQS  O1    C10  C9   119.54  3.000
 NQS  O1    C10  C4   122.63  3.000
 NQS  C9    C10  C4   117.83  3.000
 NQS  C11   S6   C9   102.42  3.000
 NQS  H111  C11  H11  109.01  3.000
 NQS  H111  C11  C12  110.36  3.000
 NQS  H11   C11  C12  110.39  3.000
 NQS  H111  C11  S6   109.63  3.000
 NQS  H11   C11  S6   109.62  3.000
 NQS  C12   C11  S6   107.82  3.000
 NQS  H121  C12  H12  107.20  3.000
 NQS  H121  C12  O15  111.84  3.000
 NQS  H12   C12  O15  111.85  3.000
 NQS  H121  C12  C11  109.44  3.000
 NQS  H12   C12  C11  109.46  3.000
 NQS  O15   C12  C11  107.03  3.000
 NQS  H15   O15  C12  108.12  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
 NQS  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 NQS  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 NQS  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 NQS  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 NQS  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 NQS  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 NQS  CONST_07  H3   C3   C2   C1   180.00   0.0  0
 NQS  CONST_08  H6   C6   C1   C2   180.00   0.0  0
 NQS  CONST_09  H1   C1   C2   C3   180.00   0.0  0
 NQS  CONST_10  H2   C2   C3   C4   180.00   0.0  0
 NQS  Var_01    C12  C11  S6   C9  -179.83  30.0  3
 NQS  Var_02    O15  C12  C11  S6  -179.76  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
 NQS  plan-1  C1   0.020
 NQS  plan-1  C2   0.020
 NQS  plan-1  C3   0.020
 NQS  plan-1  C4   0.020
 NQS  plan-1  C5   0.020
 NQS  plan-1  C6   0.020
 NQS  plan-1  C7   0.020
 NQS  plan-1  C8   0.020
 NQS  plan-1  C9   0.020
 NQS  plan-1  C10  0.020
 NQS  plan-1  O1   0.020
 NQS  plan-1  O2   0.020
 NQS  plan-1  S6   0.020
 NQS  plan-1  H1   0.020
 NQS  plan-1  H2   0.020
 NQS  plan-1  H3   0.020
 NQS  plan-1  H6   0.020
 NQS  plan-1  H4   0.020

