# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 19:25:33 2020
#   Inital geometry file: a 72 line input string
#   Ligand name: 5-phenylthieno[2,3-d]pyrimidin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC=Nc2scc(c3ccccc3)c12
#
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
 22L  22L  5-phenylthieno[2,3-d]pyrimidin-4(3H)-one  ligand  24  16  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_22L
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
 22L  C1   C  CR16  0  -0.263   4.3833   0.2403  -0.0767
 22L  C2   C  CR16  0  -0.244   3.8700  -0.6904   0.8152
 22L  C3   C  CR16  0  -0.301   2.5085  -0.9631   0.8292
 22L  C7   C  CR5   0   0.201   0.2115  -0.6552  -0.0569
 22L  C8   C  CR15  0  -0.552  -0.2177  -1.9414  -0.1750
 22L  C10  C  CR56  0  -0.019  -2.1216  -0.3958  -0.0393
 22L  C11  C  CR56  0  -0.095  -0.8979   0.2498   0.0288
 22L  C12  C  CR6   0   0.526  -0.9022   1.6786   0.2426
 22L  C15  C  CR16  0   0.159  -3.3245   1.4579   0.1759
 22L  C4   C  CR6   0   0.066   1.6438  -0.3078  -0.0460
 22L  C5   C  CR16  0  -0.279   2.1685   0.6254  -0.9401
 22L  C6   C  CR16  0  -0.248   3.5281   0.8947  -0.9561
 22L  S9   S  S2    0   0.256  -1.9315  -2.0973  -0.1972
 22L  O13  O  O     0  -0.447   0.0585   2.4101   0.3917
 22L  N14  N  NR16  0  -0.652  -2.1965   2.1895   0.2784
 22L  N16  N  N     0  -0.430  -3.3448   0.1769   0.0246
 22L  H1   H  HCR6  0   0.257   5.4439   0.4559  -0.0888
 22L  H2   H  HCR6  0   0.257   4.5267  -1.2035   1.5057
 22L  H3   H  HCR6  0   0.253   2.1099  -1.6835   1.5328
 22L  H4   H  HCR5  0   0.304   0.3993  -2.8214  -0.2778
 22L  H5   H  HCR6  0   0.309  -4.2522   2.0124   0.2322
 22L  H6   H  HCR6  0   0.248   1.5146   1.1294  -1.6393
 22L  H7   H  HCR6  0   0.257   3.9236   1.6153  -1.6605
 22L  H8   H  HNR6  0   0.438  -2.2904   3.1886   0.4106

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
 22L  C15  N16  double    1.290  0.020  1.290
 22L  C15  N14  single    1.348  0.020  1.348
 22L  N16  C10  single    1.352  0.020  1.352
 22L  N14  C12  single    1.392  0.020  1.392
 22L  C10  C11  aromatic  1.385  0.020  1.385
 22L  C10  S9   aromatic  1.719  0.020  1.719
 22L  C12  O13  double    1.217  0.020  1.217
 22L  C12  C11  single    1.445  0.020  1.445
 22L  C11  C7   aromatic  1.434  0.020  1.434
 22L  S9   C8   aromatic  1.721  0.020  1.721
 22L  C7   C8   aromatic  1.361  0.020  1.361
 22L  C7   C4   single    1.474  0.020  1.474
 22L  C5   C4   aromatic  1.395  0.020  1.395
 22L  C5   C6   aromatic  1.386  0.020  1.386
 22L  C4   C3   aromatic  1.394  0.020  1.394
 22L  C6   C1   aromatic  1.390  0.020  1.390
 22L  C3   C2   aromatic  1.389  0.020  1.389
 22L  C1   C2   aromatic  1.388  0.020  1.388
 22L  C1   H1   single    0.930  0.020  1.080
 22L  C2   H2   single    0.930  0.020  1.080
 22L  C3   H3   single    0.930  0.020  1.080
 22L  C8   H4   single    0.930  0.020  1.080
 22L  C15  H5   single    0.930  0.020  1.080
 22L  C5   H6   single    0.930  0.020  1.080
 22L  C6   H7   single    0.930  0.020  1.080
 22L  N14  H8   single    0.860  0.020  1.020

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
 22L  H1   C1   C6   120.13  3.000
 22L  H1   C1   C2   120.22  3.000
 22L  C6   C1   C2   119.65  3.000
 22L  H2   C2   C3   119.69  3.000
 22L  H2   C2   C1   120.25  3.000
 22L  C3   C2   C1   120.06  3.000
 22L  H3   C3   C4   119.49  3.000
 22L  H3   C3   C2   119.87  3.000
 22L  C4   C3   C2   120.64  3.000
 22L  C4   C7   C11  127.05  3.000
 22L  C4   C7   C8   121.99  3.000
 22L  C11  C7   C8   110.95  3.000
 22L  H4   C8   S9   119.60  3.000
 22L  H4   C8   C7   126.75  3.000
 22L  S9   C8   C7   113.62  3.000
 22L  N16  C10  S9   121.56  3.000
 22L  S9   C10  C11  111.60  3.000
 22L  N16  C10  C11  126.83  3.000
 22L  C12  C11  C10  117.74  3.000
 22L  C12  C11  C7   129.43  3.000
 22L  C10  C11  C7   112.72  3.000
 22L  N14  C12  O13  120.69  3.000
 22L  O13  C12  C11  127.62  3.000
 22L  N14  C12  C11  111.69  3.000
 22L  H5   C15  N16  120.09  3.000
 22L  H5   C15  N14  115.80  3.000
 22L  N16  C15  N14  124.11  3.000
 22L  C5   C4   C7   121.23  3.000
 22L  C5   C4   C3   118.92  3.000
 22L  C7   C4   C3   119.78  3.000
 22L  H6   C5   C6   119.66  3.000
 22L  H6   C5   C4   119.91  3.000
 22L  C6   C5   C4   120.42  3.000
 22L  H7   C6   C5   119.69  3.000
 22L  H7   C6   C1   120.01  3.000
 22L  C5   C6   C1   120.31  3.000
 22L  C10  S9   C8    91.10  3.000
 22L  H8   N14  C15  117.89  3.000
 22L  H8   N14  C12  116.87  3.000
 22L  C15  N14  C12  125.23  3.000
 22L  C15  N16  C10  114.32  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
 22L  CONST_01  C4   C5   C6   C1     0.00  0.0  0
 22L  CONST_02  C4   C3   C2   C1     0.00  0.0  0
 22L  CONST_03  C7   C4   C3   C2   180.00  0.0  0
 22L  CONST_04  C5   C4   C3   C2     0.00  0.0  0
 22L  CONST_05  C5   C6   C1   C2     0.00  0.0  0
 22L  CONST_08  C6   C5   C4   C3     0.00  0.0  0
 22L  CONST_09  C6   C1   C2   C3     0.00  0.0  0
 22L  CONST_10  S9   C10  C11  C7     0.00  0.0  0
 22L  CONST_11  C10  S9   C8   C7     0.00  0.0  0
 22L  CONST_12  C6   C5   C4   C7   180.00  0.0  0
 22L  CONST_13  C11  C10  S9   C8     0.00  0.0  0
 22L  CONST_14  C10  C11  C7   C8     0.00  0.0  0
 22L  CONST_16  C4   C7   C11  C10  180.00  0.0  0
 22L  CONST_17  S9   C8   C7   C11    0.00  0.0  0
 22L  CONST_19  S9   C8   C7   C4   180.00  0.0  0
 22L  CONST_20  C4   C7   C11  C12    0.00  0.0  0
 22L  CONST_21  N14  C15  N16  C10    0.00  0.0  0
 22L  CONST_22  C15  N14  C12  C11    0.00  0.0  0
 22L  CONST_23  N16  C15  N14  C12    0.00  0.0  0
 22L  CONST_24  O13  C12  N14  C15  180.00  0.0  0
 22L  CONST_25  H6   C5   C6   C1   180.00  0.0  0
 22L  CONST_26  H3   C3   C2   C1   180.00  0.0  0
 22L  CONST_27  H7   C6   C1   C2   180.00  0.0  0
 22L  CONST_28  H1   C1   C2   C3   180.00  0.0  0
 22L  CONST_29  H4   C8   S9   C10  180.00  0.0  0
 22L  CONST_30  H2   C2   C3   C4   180.00  0.0  0
 22L  CONST_31  H5   C15  N16  C10  180.00  0.0  0
 22L  CONST_32  H8   N14  C12  C11  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
 22L  plan-1  C1   0.020
 22L  plan-1  C2   0.020
 22L  plan-1  C3   0.020
 22L  plan-1  C7   0.020
 22L  plan-1  C4   0.020
 22L  plan-1  C5   0.020
 22L  plan-1  C6   0.020
 22L  plan-1  H1   0.020
 22L  plan-1  H2   0.020
 22L  plan-1  H3   0.020
 22L  plan-1  H6   0.020
 22L  plan-1  H7   0.020
 22L  plan-2  C7   0.020
 22L  plan-2  C8   0.020
 22L  plan-2  C10  0.020
 22L  plan-2  C11  0.020
 22L  plan-2  C12  0.020
 22L  plan-2  C15  0.020
 22L  plan-2  C4   0.020
 22L  plan-2  S9   0.020
 22L  plan-2  O13  0.020
 22L  plan-2  N14  0.020
 22L  plan-2  N16  0.020
 22L  plan-2  H4   0.020
 22L  plan-2  H5   0.020
 22L  plan-2  H8   0.020

