# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 03:53:41 2021
#   Inital geometry file: a 79 line input string
#   Ligand name: (7E)-7-imino-2-phenylthieno[3,2-c]pyridine-4,6(5H,7H)-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N=C1C(=O)NC(=O)c2cc(sc12)c3ccccc3
#
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
 UAY  UAY  (7E)-7-imino-2-phenylthieno[3,2-c]pyridine-4,6(5H,7H)-dione  ligand  26  18  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_UAY
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
 UAY  C4   C  CR6   0   0.136  27.3600  90.0981  16.7368
 UAY  C5   C  CR16  0  -0.311  26.6914  90.2632  17.9522
 UAY  C6   C  CR16  0  -0.234  27.3440  90.8139  19.0431
 UAY  C7   C  CR16  0  -0.258  28.6746  91.2000  18.9418
 UAY  C8   C  CR16  0  -0.235  29.3479  91.0357  17.7387
 UAY  C9   C  CR16  0  -0.313  28.6962  90.4928  16.6424
 UAY  C10  C  CR5   0  -0.193  26.0896  88.3422  13.4962
 UAY  C11  C  C     0   0.038  26.0088  87.6065  12.2505
 UAY  C12  C  C     0   0.554  24.6114  87.4507  11.6769
 UAY  O1   O  O     0  -0.393  24.4127  86.8432  10.6565
 UAY  N    N  NH1   0  -0.739  23.5836  88.0377  12.3739
 UAY  C    C  C     0   0.557  23.6535  88.7507  13.5538
 UAY  O    O  O     0  -0.400  22.6631  89.2213  14.0634
 UAY  C1   C  CR5   0   0.013  24.9978  88.8825  14.1230
 UAY  S    S  S2    0   0.317  27.5196  88.6499  14.3793
 UAY  C3   C  CR5   0  -0.203  26.6548  89.5225  15.5943
 UAY  C2   C  CR15  0  -0.226  25.3140  89.5580  15.3197
 UAY  H1   H  HCR6  0   0.263  25.6625  89.9428  18.0542
 UAY  H2   H  HCR6  0   0.266  26.8137  90.9318  19.9789
 UAY  H3   H  H     0   0.361  27.8572  87.2173  12.0083
 UAY  H4   H  HCR6  0   0.265  29.1839  91.6247  19.7967
 UAY  H5   H  HCR6  0   0.267  30.3827  91.3374  17.6473
 UAY  H6   H  HCR6  0   0.261  29.2341  90.3974  15.7063
 UAY  H7   H  HNH1  0   0.431  22.6585  87.9289  11.9729
 UAY  H8   H  HCR5  0   0.288  24.5884  90.0669  15.9374
 UAY  N1   N  N     0  -0.513  26.9443  87.0805  11.5801

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
 UAY  O1   C12  double    1.204  0.020  1.204
 UAY  N1   C11  double    1.265  0.020  1.265
 UAY  C12  C11  single    1.518  0.020  1.518
 UAY  C12  N    single    1.374  0.020  1.374
 UAY  C11  C10  single    1.449  0.020  1.449
 UAY  N    C    single    1.380  0.020  1.380
 UAY  C10  C1   aromatic  1.370  0.020  1.370
 UAY  C10  S    aromatic  1.709  0.020  1.709
 UAY  C    C1   single    1.466  0.020  1.466
 UAY  C    O    double    1.209  0.020  1.209
 UAY  C1   C2   aromatic  1.410  0.020  1.410
 UAY  S    C3   aromatic  1.728  0.020  1.728
 UAY  C2   C3   aromatic  1.369  0.020  1.369
 UAY  C3   C4   single    1.461  0.020  1.461
 UAY  C9   C4   aromatic  1.396  0.020  1.396
 UAY  C9   C8   aromatic  1.386  0.020  1.386
 UAY  C4   C5   aromatic  1.397  0.020  1.397
 UAY  C8   C7   aromatic  1.389  0.020  1.389
 UAY  C5   C6   aromatic  1.385  0.020  1.385
 UAY  C7   C6   aromatic  1.389  0.020  1.389
 UAY  C5   H1   single    0.930  0.020  1.080
 UAY  C6   H2   single    0.930  0.020  1.080
 UAY  N1   H3   single    0.890  0.020  1.040
 UAY  C7   H4   single    0.930  0.020  1.080
 UAY  C8   H5   single    0.930  0.020  1.080
 UAY  C9   H6   single    0.930  0.020  1.080
 UAY  N    H7   single    0.860  0.020  1.020
 UAY  C2   H8   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
 UAY  C3   C4   C9   121.36  3.000
 UAY  C9   C4   C5   118.91  3.000
 UAY  C3   C4   C5   119.73  3.000
 UAY  H1   C5   C6   119.42  3.000
 UAY  H1   C5   C4   120.13  3.000
 UAY  C6   C5   C4   120.44  3.000
 UAY  H2   C6   C7   120.15  3.000
 UAY  H2   C6   C5   119.57  3.000
 UAY  C7   C6   C5   120.28  3.000
 UAY  H4   C7   C8   120.19  3.000
 UAY  H4   C7   C6   120.16  3.000
 UAY  C8   C7   C6   119.65  3.000
 UAY  H5   C8   C9   119.48  3.000
 UAY  H5   C8   C7   120.27  3.000
 UAY  C9   C8   C7   120.25  3.000
 UAY  H6   C9   C8   118.96  3.000
 UAY  H6   C9   C4   120.56  3.000
 UAY  C8   C9   C4   120.47  3.000
 UAY  S    C10  C1   111.07  3.000
 UAY  S    C10  C11  125.62  3.000
 UAY  C1   C10  C11  123.31  3.000
 UAY  C12  C11  C10  115.35  3.000
 UAY  C10  C11  N1   128.70  3.000
 UAY  C12  C11  N1   115.95  3.000
 UAY  N    C12  O1   121.48  3.000
 UAY  N    C12  C11  116.94  3.000
 UAY  O1   C12  C11  121.58  3.000
 UAY  H7   N    C    116.09  3.000
 UAY  H7   N    C12  115.85  3.000
 UAY  C    N    C12  128.07  3.000
 UAY  C1   C    O    123.55  3.000
 UAY  O    C    N    121.31  3.000
 UAY  C1   C    N    115.14  3.000
 UAY  C2   C1   C    125.33  3.000
 UAY  C2   C1   C10  113.49  3.000
 UAY  C    C1   C10  121.18  3.000
 UAY  C3   S    C10   92.03  3.000
 UAY  C2   C3   S    111.24  3.000
 UAY  C2   C3   C4   128.27  3.000
 UAY  S    C3   C4   120.48  3.000
 UAY  H8   C2   C3   123.74  3.000
 UAY  H8   C2   C1   124.07  3.000
 UAY  C3   C2   C1   112.17  3.000
 UAY  H3   N1   C11  112.61  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
 UAY  CONST_01  C10  S   C3   C4   180.00  0.0  0
 UAY  CONST_02  C1   C2  C3   C4   180.00  0.0  0
 UAY  CONST_03  C7   C8  C9   C4     0.00  0.0  0
 UAY  CONST_04  C7   C6  C5   C4     0.00  0.0  0
 UAY  CONST_07  C8   C9  C4   C5     0.00  0.0  0
 UAY  CONST_08  C8   C7  C6   C5     0.00  0.0  0
 UAY  CONST_09  C3   C4  C5   C6   180.00  0.0  0
 UAY  CONST_10  C9   C4  C5   C6     0.00  0.0  0
 UAY  CONST_11  C9   C8  C7   C6     0.00  0.0  0
 UAY  CONST_12  C3   C4  C9   C8   180.00  0.0  0
 UAY  CONST_15  C3   C2  C1   C10    0.00  0.0  0
 UAY  CONST_16  C2   C3  S    C10    0.00  0.0  0
 UAY  CONST_17  C3   S   C10  C1     0.00  0.0  0
 UAY  CONST_18  S    C3  C2   C1     0.00  0.0  0
 UAY  CONST_19  C2   C1  C10  S      0.00  0.0  0
 UAY  CONST_20  C    N   C12  C11    0.00  0.0  0
 UAY  CONST_21  C    N   C12  O1   180.00  0.0  0
 UAY  CONST_22  H8   C2  C3   C4     0.00  0.0  0
 UAY  CONST_23  H5   C8  C9   C4   180.00  0.0  0
 UAY  CONST_24  H2   C6  C5   C4   180.00  0.0  0
 UAY  CONST_25  H6   C9  C4   C5   180.00  0.0  0
 UAY  CONST_26  H4   C7  C6   C5   180.00  0.0  0
 UAY  CONST_27  H1   C5  C6   C7   180.00  0.0  0
 UAY  CONST_28  H7   N   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
 UAY  plan-1  C4   0.020
 UAY  plan-1  C5   0.020
 UAY  plan-1  C6   0.020
 UAY  plan-1  C7   0.020
 UAY  plan-1  C8   0.020
 UAY  plan-1  C9   0.020
 UAY  plan-1  C3   0.020
 UAY  plan-1  H1   0.020
 UAY  plan-1  H2   0.020
 UAY  plan-1  H4   0.020
 UAY  plan-1  H5   0.020
 UAY  plan-1  H6   0.020
 UAY  plan-2  C4   0.020
 UAY  plan-2  C10  0.020
 UAY  plan-2  C11  0.020
 UAY  plan-2  C12  0.020
 UAY  plan-2  O1   0.020
 UAY  plan-2  N    0.020
 UAY  plan-2  C    0.020
 UAY  plan-2  O    0.020
 UAY  plan-2  C1   0.020
 UAY  plan-2  S    0.020
 UAY  plan-2  C3   0.020
 UAY  plan-2  C2   0.020
 UAY  plan-2  H3   0.020
 UAY  plan-2  H7   0.020
 UAY  plan-2  H8   0.020
 UAY  plan-2  N1   0.020

