# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 02:59:39 2020
#   Inital geometry file: a 60 line input string
#   Ligand name: 6,9-dichloro[1]benzothieno[3,2-d]pyrimidin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(Cl)c2c1sc3C(=O)NC=Nc23
#
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
 LWG  LWG  6,9-dichloro[1]benzothieno[3,2-d]pyrimidin-4(3H)-one  ligand  20  16  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LWG
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
 LWG  C1   C   CR6   0   0.573   2.7533  -1.4736   0.0303
 LWG  N1   N   NR16  0  -0.652   3.6895  -0.4540   0.0337
 LWG  O1   O   O     0  -0.452   3.0569  -2.6525   0.0352
 LWG  S1   S   S2    0   0.302   0.0071  -1.9204   0.0171
 LWG  CL1  CL  CL    0  -0.099  -3.2083  -1.9828   0.0003
 LWG  C2   C   CR16  0   0.157   3.3815   0.8625   0.0288
 LWG  N2   N   N     0  -0.436   2.1837   1.3379   0.0204
 LWG  CL2  CL  CL    0  -0.101  -0.1019   3.4235  -0.0046
 LWG  C3   C   CR56  0   0.304   1.1848   0.4167   0.0163
 LWG  C4   C   CR56  0  -0.404   1.4229  -0.9385   0.0210
 LWG  C5   C   CR56  0  -0.174  -0.9724  -0.4923   0.0073
 LWG  C6   C   CR6   0  -0.088  -2.3616  -0.4835  -0.0000
 LWG  C7   C   CR16  0  -0.238  -3.0281   0.7211  -0.0072
 LWG  C8   C   CR16  0  -0.224  -2.3100   1.9176  -0.0075
 LWG  C9   C   CR6   0  -0.133  -0.9304   1.9144  -0.0009
 LWG  C10  C   CR56  0   0.316  -0.2303   0.7021   0.0073
 LWG  HN1  H   HNR6  0   0.443   4.6681  -0.7154   0.0387
 LWG  H2   H   HCR6  0   0.309   4.2290   1.5351   0.0335
 LWG  H7   H   HCR6  0   0.300  -4.1088   0.7487  -0.0117
 LWG  H8   H   HCR6  0   0.298  -2.8496   2.8541  -0.0136

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
 LWG  O1   C1   double    1.217  0.020  1.217
 LWG  C1   C4   single    1.434  0.020  1.434
 LWG  C1   N1   single    1.384  0.020  1.384
 LWG  N1   C2   single    1.352  0.020  1.352
 LWG  N1   HN1  single    0.860  0.020  1.020
 LWG  S1   C4   aromatic  1.723  0.020  1.723
 LWG  S1   C5   aromatic  1.732  0.020  1.732
 LWG  CL1  C6   single    1.722  0.020  1.722
 LWG  C2   N2   double    1.289  0.020  1.289
 LWG  C2   H2   single    0.930  0.020  1.080
 LWG  C3   N2   single    1.359  0.020  1.359
 LWG  C9   CL2  single    1.722  0.020  1.722
 LWG  C4   C3   aromatic  1.376  0.020  1.376
 LWG  C3   C10  aromatic  1.444  0.020  1.444
 LWG  C6   C5   aromatic  1.389  0.020  1.389
 LWG  C5   C10  aromatic  1.406  0.020  1.406
 LWG  C6   C7   aromatic  1.377  0.020  1.377
 LWG  C7   C8   aromatic  1.395  0.020  1.395
 LWG  C7   H7   single    0.930  0.020  1.080
 LWG  C8   C9   aromatic  1.380  0.020  1.380
 LWG  C8   H8   single    0.930  0.020  1.080
 LWG  C10  C9   aromatic  1.400  0.020  1.400

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
 LWG  C4   C1   O1   126.36  3.000
 LWG  C4   C1   N1   110.65  3.000
 LWG  O1   C1   N1   123.00  3.000
 LWG  HN1  N1   C2   118.12  3.000
 LWG  HN1  N1   C1   117.61  3.000
 LWG  C2   N1   C1   124.27  3.000
 LWG  C5   S1   C4    89.70  3.000
 LWG  H2   C2   N2   119.91  3.000
 LWG  H2   C2   N1   115.27  3.000
 LWG  N2   C2   N1   124.81  3.000
 LWG  C3   N2   C2   115.67  3.000
 LWG  C10  C3   C4   111.37  3.000
 LWG  C10  C3   N2   125.91  3.000
 LWG  C4   C3   N2   122.72  3.000
 LWG  C3   C4   S1   114.78  3.000
 LWG  C3   C4   C1   121.88  3.000
 LWG  S1   C4   C1   123.34  3.000
 LWG  C10  C5   C6   121.49  3.000
 LWG  C10  C5   S1   113.70  3.000
 LWG  C6   C5   S1   124.81  3.000
 LWG  C7   C6   C5   119.32  3.000
 LWG  C7   C6   CL1  121.59  3.000
 LWG  C5   C6   CL1  119.09  3.000
 LWG  H7   C7   C8   119.51  3.000
 LWG  H7   C7   C6   120.42  3.000
 LWG  C8   C7   C6   120.07  3.000
 LWG  H8   C8   C9   120.08  3.000
 LWG  H8   C8   C7   119.07  3.000
 LWG  C9   C8   C7   120.85  3.000
 LWG  C10  C9   C8   120.14  3.000
 LWG  C10  C9   CL2  121.23  3.000
 LWG  C8   C9   CL2  118.64  3.000
 LWG  C9   C10  C5   118.14  3.000
 LWG  C9   C10  C3   131.41  3.000
 LWG  C5   C10  C3   110.45  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
 LWG  CONST_01  C10  C3   C4   S1     0.00  0.0  0
 LWG  CONST_02  C7   C6   C5   S1   180.00  0.0  0
 LWG  CONST_03  C3   C10  C5   S1     0.00  0.0  0
 LWG  CONST_04  C9   C10  C5   S1   180.00  0.0  0
 LWG  CONST_05  C5   S1   C4   C3     0.00  0.0  0
 LWG  CONST_06  C6   C5   C10  C3   180.00  0.0  0
 LWG  CONST_07  C8   C9   C10  C3   180.00  0.0  0
 LWG  CONST_08  C6   C5   S1   C4   180.00  0.0  0
 LWG  CONST_09  C10  C5   S1   C4     0.00  0.0  0
 LWG  CONST_10  C5   C10  C3   C4     0.00  0.0  0
 LWG  CONST_11  C9   C10  C3   C4   180.00  0.0  0
 LWG  CONST_12  C8   C7   C6   C5     0.00  0.0  0
 LWG  CONST_13  C8   C9   C10  C5     0.00  0.0  0
 LWG  CONST_14  C9   C10  C5   C6     0.00  0.0  0
 LWG  CONST_15  C9   C8   C7   C6     0.00  0.0  0
 LWG  CONST_16  C10  C5   C6   C7     0.00  0.0  0
 LWG  CONST_17  C10  C9   C8   C7     0.00  0.0  0
 LWG  CONST_18  N2   C2   N1   C1     0.00  0.0  0
 LWG  CONST_19  C3   N2   C2   N1     0.00  0.0  0
 LWG  CONST_20  C4   C1   N1   C2     0.00  0.0  0
 LWG  CONST_21  CL1  C6   C5   S1     0.00  0.0  0
 LWG  CONST_22  C10  C5   C6   CL1  180.00  0.0  0
 LWG  CONST_23  C8   C7   C6   CL1  180.00  0.0  0
 LWG  CONST_24  C7   C8   C9   CL2  180.00  0.0  0
 LWG  CONST_25  C3   C10  C9   CL2    0.00  0.0  0
 LWG  CONST_26  C5   C10  C9   CL2  180.00  0.0  0
 LWG  CONST_27  C2   N1   C1   O1   180.00  0.0  0
 LWG  CONST_28  H7   C7   C6   C5   180.00  0.0  0
 LWG  CONST_29  H8   C8   C7   C6   180.00  0.0  0
 LWG  CONST_30  H2   C2   N1   C1   180.00  0.0  0
 LWG  CONST_31  HN1  N1   C2   N2   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
 LWG  plan-1  C1   0.020
 LWG  plan-1  N1   0.020
 LWG  plan-1  O1   0.020
 LWG  plan-1  S1   0.020
 LWG  plan-1  CL1  0.020
 LWG  plan-1  C2   0.020
 LWG  plan-1  N2   0.020
 LWG  plan-1  CL2  0.020
 LWG  plan-1  C3   0.020
 LWG  plan-1  C4   0.020
 LWG  plan-1  C5   0.020
 LWG  plan-1  C6   0.020
 LWG  plan-1  C7   0.020
 LWG  plan-1  C8   0.020
 LWG  plan-1  C9   0.020
 LWG  plan-1  C10  0.020
 LWG  plan-1  HN1  0.020
 LWG  plan-1  H2   0.020
 LWG  plan-1  H7   0.020
 LWG  plan-1  H8   0.020

