# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 28 21:18:11 2022
#   Inital geometry file: a 64 line input string
#   Ligand name: 8-oxidanyl-4~{H}-thieno[2,3-c]isoquinolin-5-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc2C(=O)Nc3sccc3c2c1
#
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
 0UI  0UI  "8-oxidanyl-4~{H}-thieno[2,3-c]isoquinolin-5-one"  ligand  22  15  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0UI
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
 0UI  C4   C  CR15  0  -0.227  53.9518  18.3709  13.4539
 0UI  C5   C  CR56  0   0.041  52.9312  18.6445  12.4910
 0UI  C6   C  CR66  0   0.300  53.0236  19.2265  11.1777
 0UI  C11  C  CR66  0  -0.209  51.8354  19.3903  10.4408
 0UI  C7   C  CR16  0  -0.507  54.2393  19.6294  10.6197
 0UI  C8   C  CR6   0   0.411  54.2791  20.1869   9.3522
 0UI  C9   C  CR16  0  -0.344  53.0943  20.3562   8.6184
 0UI  C10  C  CR16  0  -0.256  51.8984  19.9593   9.1632
 0UI  N1   N  NR16  0  -0.738  50.5502  18.4341  12.2275
 0UI  C3   C  CR15  0  -0.476  53.4678  17.8165  14.5887
 0UI  C1   C  CR6   0   0.514  50.5308  18.9833  10.9675
 0UI  C2   C  CR56  0   0.049  51.6930  18.2747  12.9534
 0UI  S1   S  S2    0   0.244  51.7513  17.6042  14.5346
 0UI  O2   O  OH1   0  -0.618  55.4182  20.5851   8.7709
 0UI  H1   H  HCR5  0   0.271  55.0015  18.5794  13.3054
 0UI  H2   H  HCR6  0   0.271  55.1597  19.5057  11.1790
 0UI  H3   H  HCR6  0   0.270  53.1329  20.7946   7.6294
 0UI  H4   H  HCR6  0   0.265  50.9863  20.0878   8.5960
 0UI  H5   H  HNR6  0   0.421  49.6600  18.1442  12.6106
 0UI  H6   H  HCR5  0   0.301  54.0115  17.5116  15.4689
 0UI  H7   H  HOH1  0   0.479  56.1745  20.4255   9.3484
 0UI  O1   O  O     0  -0.463  49.4756  19.1064  10.3632

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
 0UI  C9   C10  aromatic  1.373  0.020  1.373
 0UI  C9   C8   aromatic  1.404  0.020  1.404
 0UI  O2   C8   single    1.339  0.020  1.339
 0UI  C10  C11  aromatic  1.400  0.020  1.400
 0UI  C8   C7   aromatic  1.385  0.020  1.385
 0UI  O1   C1   double    1.222  0.020  1.222
 0UI  C11  C1   single    1.465  0.020  1.465
 0UI  C11  C6   aromatic  1.408  0.020  1.408
 0UI  C7   C6   aromatic  1.397  0.020  1.397
 0UI  C1   N1   single    1.375  0.020  1.375
 0UI  C6   C5   aromatic  1.440  0.020  1.440
 0UI  N1   C2   single    1.363  0.020  1.363
 0UI  C5   C2   aromatic  1.372  0.020  1.372
 0UI  C5   C4   aromatic  1.430  0.020  1.430
 0UI  C2   S1   aromatic  1.718  0.020  1.718
 0UI  C4   C3   aromatic  1.353  0.020  1.353
 0UI  S1   C3   aromatic  1.730  0.020  1.730
 0UI  C4   H1   single    0.930  0.020  1.080
 0UI  C7   H2   single    0.930  0.020  1.080
 0UI  C9   H3   single    0.930  0.020  1.080
 0UI  C10  H4   single    0.930  0.020  1.080
 0UI  N1   H5   single    0.860  0.020  1.020
 0UI  C3   H6   single    0.930  0.020  1.080
 0UI  O2   H7   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
 0UI  H1   C4   C3   122.82  3.000
 0UI  H1   C4   C5   124.34  3.000
 0UI  C3   C4   C5   112.84  3.000
 0UI  C2   C5   C6   118.31  3.000
 0UI  C2   C5   C4   111.44  3.000
 0UI  C6   C5   C4   130.24  3.000
 0UI  C7   C6   C11  119.46  3.000
 0UI  C7   C6   C5   122.47  3.000
 0UI  C11  C6   C5   118.06  3.000
 0UI  C1   C11  C10  118.77  3.000
 0UI  C1   C11  C6   122.09  3.000
 0UI  C10  C11  C6   119.15  3.000
 0UI  H2   C7   C8   119.58  3.000
 0UI  H2   C7   C6   119.99  3.000
 0UI  C8   C7   C6   120.43  3.000
 0UI  O2   C8   C9   117.06  3.000
 0UI  O2   C8   C7   122.77  3.000
 0UI  C9   C8   C7   120.17  3.000
 0UI  H3   C9   C10  120.71  3.000
 0UI  H3   C9   C8   119.75  3.000
 0UI  C10  C9   C8   119.53  3.000
 0UI  H4   C10  C9   119.48  3.000
 0UI  H4   C10  C11  119.27  3.000
 0UI  C9   C10  C11  121.25  3.000
 0UI  H5   N1   C2   120.17  3.000
 0UI  H5   N1   C1   116.70  3.000
 0UI  C2   N1   C1   123.13  3.000
 0UI  H6   C3   S1   119.40  3.000
 0UI  H6   C3   C4   128.33  3.000
 0UI  S1   C3   C4   112.27  3.000
 0UI  O1   C1   N1   120.37  3.000
 0UI  N1   C1   C11  115.35  3.000
 0UI  O1   C1   C11  124.28  3.000
 0UI  S1   C2   N1   124.33  3.000
 0UI  S1   C2   C5   112.61  3.000
 0UI  N1   C2   C5   123.05  3.000
 0UI  C2   S1   C3    90.84  3.000
 0UI  H7   O2   C8   110.96  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
 0UI  CONST_01  C11  C6   C5   C4    180.00   0.0  0
 0UI  CONST_02  C7   C6   C5   C4      0.00   0.0  0
 0UI  CONST_03  S1   C2   C5   C4      0.00   0.0  0
 0UI  CONST_04  C2   S1   C3   C4      0.00   0.0  0
 0UI  CONST_05  C10  C11  C6   C5    180.00   0.0  0
 0UI  CONST_06  C8   C7   C6   C5    180.00   0.0  0
 0UI  CONST_07  C3   S1   C2   C5      0.00   0.0  0
 0UI  CONST_08  S1   C3   C4   C5      0.00   0.0  0
 0UI  CONST_09  C9   C10  C11  C6      0.00   0.0  0
 0UI  CONST_10  C9   C8   C7   C6      0.00   0.0  0
 0UI  CONST_11  S1   C2   C5   C6    180.00   0.0  0
 0UI  CONST_12  C3   C4   C5   C6    180.00   0.0  0
 0UI  CONST_13  C8   C9   C10  C11     0.00   0.0  0
 0UI  CONST_14  C2   N1   C1   C11     0.00   0.0  0
 0UI  CONST_15  C8   C7   C6   C11     0.00   0.0  0
 0UI  CONST_16  C2   C5   C6   C11     0.00   0.0  0
 0UI  CONST_17  C10  C9   C8   C7      0.00   0.0  0
 0UI  CONST_18  C10  C11  C6   C7      0.00   0.0  0
 0UI  CONST_19  C2   C5   C6   C7    180.00   0.0  0
 0UI  CONST_20  C2   C5   C4   C3      0.00   0.0  0
 0UI  CONST_21  O2   C8   C7   C6    180.00   0.0  0
 0UI  CONST_22  O2   C8   C9   C10   180.00   0.0  0
 0UI  CONST_23  C2   N1   C1   O1    180.00   0.0  0
 0UI  CONST_24  H2   C7   C6   C5      0.00   0.0  0
 0UI  CONST_25  H6   C3   C4   C5    180.00   0.0  0
 0UI  CONST_26  H4   C10  C11  C6    180.00   0.0  0
 0UI  CONST_27  H1   C4   C5   C6      0.00   0.0  0
 0UI  CONST_28  H3   C9   C10  C11   180.00   0.0  0
 0UI  CONST_29  H5   N1   C1   C11   180.00   0.0  0
 0UI  CONST_30  H2   C7   C6   C11   180.00   0.0  0
 0UI  CONST_31  H3   C9   C8   C7    180.00   0.0  0
 0UI  CONST_32  H4   C10  C9   C8    180.00   0.0  0
 0UI  CONST_33  H2   C7   C8   C9    180.00   0.0  0
 0UI  CONST_34  H4   C10  C11  C1      0.00   0.0  0
 0UI  CONST_35  H1   C4   C5   C2    180.00   0.0  0
 0UI  CONST_36  H6   C3   S1   C2    180.00   0.0  0
 0UI  CONST_37  H1   C4   C3   S1    180.00   0.0  0
 0UI  CONST_38  H5   N1   C1   O1      0.00   0.0  0
 0UI  Var_01    C1   N1   C2   C5     -0.21  30.0  1
 0UI  Var_02    N1   C1   C11  C6      0.08  30.0  1
 0UI  Var_03    N1   C1   C11  C10  -179.97  30.0  1
 0UI  Var_04    S1   C2   N1   C1    179.49  30.0  1
 0UI  Var_05    O1   C1   C11  C6   -179.98  30.0  1
 0UI  Var_06    O1   C1   C11  C10    -0.02  30.0  1
 0UI  Var_07    H5   N1   C2   C5    179.89  30.0  1
 0UI  Var_08    H5   N1   C2   S1     -0.42  30.0  1

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
 0UI  plan-1  C11  0.020
 0UI  plan-1  N1   0.020
 0UI  plan-1  C1   0.020
 0UI  plan-1  C2   0.020
 0UI  plan-1  H5   0.020
 0UI  plan-1  O1   0.020
 0UI  plan-2  C4   0.020
 0UI  plan-2  C5   0.020
 0UI  plan-2  C6   0.020
 0UI  plan-2  N1   0.020
 0UI  plan-2  C3   0.020
 0UI  plan-2  C2   0.020
 0UI  plan-2  S1   0.020
 0UI  plan-2  H1   0.020
 0UI  plan-2  H6   0.020
 0UI  plan-3  C5   0.020
 0UI  plan-3  C6   0.020
 0UI  plan-3  C11  0.020
 0UI  plan-3  C7   0.020
 0UI  plan-3  C8   0.020
 0UI  plan-3  C9   0.020
 0UI  plan-3  C10  0.020
 0UI  plan-3  C1   0.020
 0UI  plan-3  O2   0.020
 0UI  plan-3  H2   0.020
 0UI  plan-3  H3   0.020
 0UI  plan-3  H4   0.020

