# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 17:57:21 2022
#   Inital geometry file: a 56 line input string
#   Ligand name: 2-sulfanylquinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: SC1=Nc2ccccc2C(=O)N1
#
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
 D1V  D1V  2-sulfanylquinazolin-4(3H)-one  ligand  18  12  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_D1V
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
 D1V  O4   O  O     0  -0.436   0.2508  -2.7600   0.0042
 D1V  C3   C  CR6   0   0.565   0.0267  -1.5667   0.0020
 D1V  C4   C  CR66  0  -0.101   1.0276  -0.5072  -0.0014
 D1V  C1   C  CR66  0   0.269   0.6041   0.8306  -0.0020
 D1V  N1   N  N     0  -0.449  -0.7263   1.1839  -0.0005
 D1V  C2   C  CR6   0   0.288  -1.5872   0.2376   0.0023
 D1V  S1   S  S2    0  -0.085  -3.3107   0.5561   0.0073
 D1V  N2   N  NR16  0  -0.679  -1.2697  -1.0880   0.0042
 D1V  C8   C  CR16  0  -0.293   1.5704   1.8444  -0.0013
 D1V  C7   C  CR16  0  -0.213   2.9094   1.5220  -0.0018
 D1V  C6   C  CR16  0  -0.235   3.3261   0.1875  -0.0033
 D1V  C5   C  CR16  0  -0.253   2.3883  -0.8203  -0.0022
 D1V  HS1  H  HSH1  0   0.249  -3.1896   1.8859  -0.0107
 D1V  HN2  H  HNR6  0   0.406  -2.0010  -1.7862   0.0031
 D1V  H8   H  HCR6  0   0.245   1.2458   2.8760   0.0066
 D1V  H7   H  HCR6  0   0.240   3.6471   2.3132   0.0008
 D1V  H6   H  HCR6  0   0.235   4.3810  -0.0497  -0.0044
 D1V  H5   H  HCR6  0   0.248   2.6920  -1.8586  -0.0011

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
 D1V  O4  C3   double    1.214  0.020  1.214
 D1V  C3  C4   single    1.457  0.020  1.457
 D1V  C3  N2   single    1.382  0.020  1.382
 D1V  C4  C1   aromatic  1.403  0.020  1.403
 D1V  C4  C5   aromatic  1.396  0.020  1.396
 D1V  C1  N1   single    1.376  0.020  1.376
 D1V  C1  C8   aromatic  1.401  0.020  1.401
 D1V  N1  C2   double    1.279  0.020  1.279
 D1V  C2  S1   single    1.753  0.020  1.753
 D1V  C2  N2   single    1.363  0.020  1.363
 D1V  C8  C7   aromatic  1.377  0.020  1.377
 D1V  C7  C6   aromatic  1.398  0.020  1.398
 D1V  C6  C5   aromatic  1.377  0.020  1.377
 D1V  S1  HS1  single    1.200  0.020  1.300
 D1V  N2  HN2  single    0.860  0.020  1.020
 D1V  C8  H8   single    0.930  0.020  1.080
 D1V  C7  H7   single    0.930  0.020  1.080
 D1V  C6  H6   single    0.930  0.020  1.080
 D1V  C5  H5   single    0.930  0.020  1.080

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
 D1V  N2   C3  C4  113.10  3.000
 D1V  N2   C3  O4  120.90  3.000
 D1V  C4   C3  O4  125.99  3.000
 D1V  C5   C4  C1  120.52  3.000
 D1V  C5   C4  C3  120.41  3.000
 D1V  C1   C4  C3  119.07  3.000
 D1V  C8   C1  N1  118.76  3.000
 D1V  C8   C1  C4  118.80  3.000
 D1V  N1   C1  C4  122.44  3.000
 D1V  C2   N1  C1  117.42  3.000
 D1V  N2   C2  S1  113.94  3.000
 D1V  N2   C2  N1  124.24  3.000
 D1V  S1   C2  N1  121.83  3.000
 D1V  HS1  S1  C2   95.26  3.000
 D1V  HN2  N2  C2  120.21  3.000
 D1V  HN2  N2  C3  116.05  3.000
 D1V  C2   N2  C3  123.73  3.000
 D1V  H8   C8  C7  121.00  3.000
 D1V  H8   C8  C1  118.90  3.000
 D1V  C7   C8  C1  120.09  3.000
 D1V  H7   C7  C6  119.66  3.000
 D1V  H7   C7  C8  119.46  3.000
 D1V  C6   C7  C8  120.88  3.000
 D1V  H6   C6  C5  120.27  3.000
 D1V  H6   C6  C7  120.01  3.000
 D1V  C5   C6  C7  119.72  3.000
 D1V  H5   C5  C6  120.76  3.000
 D1V  H5   C5  C4  119.26  3.000
 D1V  C6   C5  C4  119.98  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
 D1V  CONST_01  C7   C8  C1  C4    0.00  0.0  0
 D1V  CONST_02  C7   C6  C5  C4    0.00  0.0  0
 D1V  CONST_03  C6   C5  C4  C1    0.00  0.0  0
 D1V  CONST_04  C6   C7  C8  C1    0.00  0.0  0
 D1V  CONST_05  C5   C4  C1  C8    0.00  0.0  0
 D1V  CONST_06  C5   C6  C7  C8    0.00  0.0  0
 D1V  CONST_07  N1   C2  N2  C3    0.00  0.0  0
 D1V  CONST_08  C2   N2  C3  C4    0.00  0.0  0
 D1V  CONST_09  N2   C2  N1  C1    0.00  0.0  0
 D1V  CONST_10  C2   N2  C3  O4  180.00  0.0  0
 D1V  CONST_11  S1   C2  N2  C3  180.00  0.0  0
 D1V  CONST_12  S1   C2  N1  C1  180.00  0.0  0
 D1V  CONST_13  H5   C5  C4  C3    0.00  0.0  0
 D1V  CONST_14  H8   C8  C1  C4  180.00  0.0  0
 D1V  CONST_15  H6   C6  C5  C4  180.00  0.0  0
 D1V  CONST_16  H7   C7  C8  C1  180.00  0.0  0
 D1V  CONST_17  HN2  N2  C3  C4  180.00  0.0  0

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
 D1V  plan-1  O4   0.020
 D1V  plan-1  C3   0.020
 D1V  plan-1  C4   0.020
 D1V  plan-1  C1   0.020
 D1V  plan-1  N1   0.020
 D1V  plan-1  C2   0.020
 D1V  plan-1  S1   0.020
 D1V  plan-1  N2   0.020
 D1V  plan-1  C8   0.020
 D1V  plan-1  C7   0.020
 D1V  plan-1  C6   0.020
 D1V  plan-1  C5   0.020
 D1V  plan-1  HN2  0.020
 D1V  plan-1  H8   0.020
 D1V  plan-1  H7   0.020
 D1V  plan-1  H6   0.020
 D1V  plan-1  H5   0.020

