# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 28 21:49:01 2022
#   Inital geometry file: a 76 line input string
#   Ligand name: 8-ethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ccc2C(=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
 1O7  1O7  "8-ethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one"  ligand  28  17  .  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_1O7
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
 1O7  C4   C  CR16  0  -0.351  -14.7263  13.9212   -8.7969
 1O7  C5   C  CR16  0  -0.254  -15.9511  14.0916   -9.3867
 1O7  C6   C  CR66  0  -0.216  -16.0691  14.6726  -10.6566
 1O7  C11  C  CR56  0   0.043  -15.0488  15.6831  -12.6290
 1O7  C7   C  CR6   0   0.513  -17.4024  14.8289  -11.2411
 1O7  C8   C  CR56  0   0.048  -16.3122  15.8135  -13.1485
 1O7  C9   C  CR15  0  -0.476  -14.5916  16.6827  -14.6703
 1O7  C10  C  CR15  0  -0.230  -14.0602  16.1940  -13.5266
 1O7  C12  C  CR66  0   0.318  -14.9046  15.0855  -11.3273
 1O7  C13  C  CR16  0  -0.516  -13.6535  14.9096  -10.7247
 1O7  N1   N  NR16  0  -0.737  -17.4324  15.4053  -12.4885
 1O7  C3   C  CR6   0   0.437  -13.5596  14.3304   -9.4695
 1O7  C1   C  CH3   0  -0.679  -10.0592  14.1205   -8.4949
 1O7  C2   C  CH2   0  -0.195  -11.1819  14.4920   -9.4326
 1O7  O1   O  O2    0  -0.462  -12.4120  14.1187   -8.8189
 1O7  O2   O  O     0  -0.464  -18.4410  14.4859  -10.6948
 1O7  S1   S  S2    0   0.244  -16.3164  16.5430  -14.7048
 1O7  H1   H  HCR6  0   0.267  -14.6438  13.4716   -7.8158
 1O7  H2   H  HCR6  0   0.264  -16.8422  13.7720   -8.8635
 1O7  H3   H  HCR5  0   0.301  -14.0796  17.1235  -15.5110
 1O7  H4   H  HCR5  0   0.271  -12.9984  16.1969  -13.3261
 1O7  H5   H  HCR6  0   0.281  -12.7684  15.2332  -11.2545
 1O7  H6   H  HNR6  0   0.421  -18.3425  15.5234  -12.9141
 1O7  H7   H  HCH3  0   0.239   -9.1074  14.3945   -8.9488
 1O7  H8   H  HCH3  0   0.236  -10.1407  14.6472   -7.5443
 1O7  H9   H  HCH3  0   0.236  -10.0405  13.0484   -8.3002
 1O7  H10  H  HCH2  0   0.230  -11.0688  13.9743  -10.3906
 1O7  H11  H  HCH2  0   0.230  -11.1752  15.5682   -9.6337

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
 1O7  C9   S1   aromatic  1.731  0.020  1.731
 1O7  C9   C10  aromatic  1.353  0.020  1.353
 1O7  S1   C8   aromatic  1.719  0.020  1.719
 1O7  C10  C11  aromatic  1.430  0.020  1.430
 1O7  C8   C11  aromatic  1.372  0.020  1.372
 1O7  C8   N1   single    1.363  0.020  1.363
 1O7  C11  C12  aromatic  1.439  0.020  1.439
 1O7  N1   C7   single    1.374  0.020  1.374
 1O7  C12  C13  aromatic  1.400  0.020  1.400
 1O7  C12  C6   aromatic  1.406  0.020  1.406
 1O7  C7   C6   single    1.464  0.020  1.464
 1O7  C7   O2   double    1.223  0.020  1.223
 1O7  C13  C3   aromatic  1.386  0.020  1.386
 1O7  C6   C5   aromatic  1.401  0.020  1.401
 1O7  C3   O1   single    1.336  0.020  1.336
 1O7  C3   C4   aromatic  1.407  0.020  1.407
 1O7  C5   C4   aromatic  1.370  0.020  1.370
 1O7  C2   O1   single    1.424  0.020  1.424
 1O7  C2   C1   single    1.509  0.020  1.509
 1O7  C4   H1   single    0.930  0.020  1.080
 1O7  C5   H2   single    0.930  0.020  1.080
 1O7  C9   H3   single    0.930  0.020  1.080
 1O7  C10  H4   single    0.930  0.020  1.080
 1O7  C13  H5   single    0.930  0.020  1.080
 1O7  N1   H6   single    0.860  0.020  1.020
 1O7  C1   H7   single    0.970  0.020  1.090
 1O7  C1   H8   single    0.970  0.020  1.090
 1O7  C1   H9   single    0.970  0.020  1.090
 1O7  C2   H10  single    0.970  0.020  1.090
 1O7  C2   H11  single    0.970  0.020  1.090

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
 1O7  H1   C4   C3   119.39  3.000
 1O7  H1   C4   C5   120.66  3.000
 1O7  C3   C4   C5   119.95  3.000
 1O7  H2   C5   C6   119.44  3.000
 1O7  H2   C5   C4   119.44  3.000
 1O7  C6   C5   C4   121.12  3.000
 1O7  C12  C6   C7   122.17  3.000
 1O7  C7   C6   C5   118.86  3.000
 1O7  C12  C6   C5   118.97  3.000
 1O7  C12  C11  C10  130.30  3.000
 1O7  C12  C11  C8   118.30  3.000
 1O7  C10  C11  C8   111.40  3.000
 1O7  O2   C7   N1   120.31  3.000
 1O7  O2   C7   C6   124.42  3.000
 1O7  N1   C7   C6   115.27  3.000
 1O7  S1   C8   N1   124.31  3.000
 1O7  N1   C8   C11  123.02  3.000
 1O7  S1   C8   C11  112.67  3.000
 1O7  H3   C9   S1   119.38  3.000
 1O7  H3   C9   C10  128.33  3.000
 1O7  S1   C9   C10  112.29  3.000
 1O7  H4   C10  C9   122.82  3.000
 1O7  H4   C10  C11  124.33  3.000
 1O7  C9   C10  C11  112.85  3.000
 1O7  C13  C12  C11  122.07  3.000
 1O7  C13  C12  C6   119.87  3.000
 1O7  C11  C12  C6   118.06  3.000
 1O7  H5   C13  C3   120.90  3.000
 1O7  H5   C13  C12  118.89  3.000
 1O7  C3   C13  C12  120.20  3.000
 1O7  H6   N1   C8   120.06  3.000
 1O7  H6   N1   C7   116.77  3.000
 1O7  C8   N1   C7   123.17  3.000
 1O7  O1   C3   C13  124.44  3.000
 1O7  O1   C3   C4   115.67  3.000
 1O7  C13  C3   C4   119.89  3.000
 1O7  H9   C1   H8   108.71  3.000
 1O7  H9   C1   H7   107.87  3.000
 1O7  H8   C1   H7   107.89  3.000
 1O7  H9   C1   C2   111.47  3.000
 1O7  H8   C1   C2   111.55  3.000
 1O7  H7   C1   C2   109.22  3.000
 1O7  H11  C2   H10  107.67  3.000
 1O7  H11  C2   O1   110.00  3.000
 1O7  H10  C2   O1   110.01  3.000
 1O7  H11  C2   C1   110.58  3.000
 1O7  H10  C2   C1   110.51  3.000
 1O7  O1   C2   C1   108.07  3.000
 1O7  C2   O1   C3   119.37  3.000
 1O7  C9   S1   C8    90.79  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
 1O7  CONST_01  C12  C13  C3   C4      0.00   0.0  0
 1O7  CONST_02  C12  C6   C5   C4      0.00   0.0  0
 1O7  CONST_03  C11  C12  C6   C5    180.00   0.0  0
 1O7  CONST_04  C13  C12  C6   C5      0.00   0.0  0
 1O7  CONST_05  C13  C3   C4   C5      0.00   0.0  0
 1O7  CONST_06  C10  C11  C12  C6    180.00   0.0  0
 1O7  CONST_07  C8   C11  C12  C6      0.00   0.0  0
 1O7  CONST_08  C3   C13  C12  C6      0.00   0.0  0
 1O7  CONST_09  C8   N1   C7   C6      0.00   0.0  0
 1O7  CONST_10  C3   C4   C5   C6      0.00   0.0  0
 1O7  CONST_11  S1   C9   C10  C11     0.00   0.0  0
 1O7  CONST_12  C9   S1   C8   C11     0.00   0.0  0
 1O7  CONST_13  C3   C13  C12  C11   180.00   0.0  0
 1O7  CONST_14  C10  C9   S1   C8      0.00   0.0  0
 1O7  CONST_15  C9   C10  C11  C8      0.00   0.0  0
 1O7  CONST_16  C13  C12  C11  C8    180.00   0.0  0
 1O7  CONST_17  C12  C11  C10  C9    180.00   0.0  0
 1O7  CONST_18  S1   C8   C11  C10     0.00   0.0  0
 1O7  CONST_19  C13  C12  C11  C10     0.00   0.0  0
 1O7  CONST_20  S1   C8   C11  C12   180.00   0.0  0
 1O7  CONST_21  O1   C3   C4   C5    180.00   0.0  0
 1O7  CONST_22  O2   C7   N1   C8    180.00   0.0  0
 1O7  CONST_23  O1   C3   C13  C12   180.00   0.0  0
 1O7  CONST_24  H5   C13  C3   C4    180.00   0.0  0
 1O7  CONST_25  H5   C13  C12  C6    180.00   0.0  0
 1O7  CONST_26  H6   N1   C7   C6    180.00   0.0  0
 1O7  CONST_27  H1   C4   C5   C6    180.00   0.0  0
 1O7  CONST_28  H3   C9   C10  C11   180.00   0.0  0
 1O7  CONST_29  H5   C13  C12  C11     0.00   0.0  0
 1O7  CONST_30  H2   C5   C6   C7      0.00   0.0  0
 1O7  CONST_31  H3   C9   S1   C8    180.00   0.0  0
 1O7  CONST_32  H4   C10  C11  C8    180.00   0.0  0
 1O7  CONST_33  H4   C10  C11  C12     0.00   0.0  0
 1O7  CONST_34  H2   C5   C6   C12   180.00   0.0  0
 1O7  CONST_35  H1   C4   C3   C13   180.00   0.0  0
 1O7  CONST_36  H2   C5   C4   C3    180.00   0.0  0
 1O7  CONST_37  H4   C10  C9   S1    180.00   0.0  0
 1O7  CONST_38  H6   N1   C7   O2      0.00   0.0  0
 1O7  Var_01    N1   C7   C6   C5   -179.93  30.0  1
 1O7  Var_02    C7   N1   C8   C11     0.18  30.0  1
 1O7  Var_03    S1   C8   N1   C7   -179.73  30.0  1
 1O7  Var_04    N1   C7   C6   C12     0.05  30.0  1
 1O7  Var_05    O2   C7   C6   C5      0.08  30.0  1
 1O7  Var_06    O2   C7   C6   C12  -179.94  30.0  1
 1O7  Var_07    H6   N1   C8   C11   179.99  30.0  1
 1O7  Var_08    H6   N1   C8   S1      0.08  30.0  1
 1O7  Var_09    C2   O1   C3   C4    179.44  30.0  2
 1O7  Var_10    C2   O1   C3   C13    -0.52  30.0  2
 1O7  Var_11    C1   C2   O1   C3   -179.04  30.0  2
 1O7  Var_12    H10  C2   O1   C3    -58.31  30.0  2
 1O7  Var_13    H11  C2   O1   C3     60.14  30.0  2
 1O7  Var_14    H7   C1   C2   O1    179.75  30.0  3
 1O7  Var_15    H8   C1   C2   O1    -61.07  30.0  3
 1O7  Var_16    H9   C1   C2   O1     60.66  30.0  3

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
 1O7  plan-1  C6   0.020
 1O7  plan-1  C7   0.020
 1O7  plan-1  C8   0.020
 1O7  plan-1  N1   0.020
 1O7  plan-1  O2   0.020
 1O7  plan-1  H6   0.020
 1O7  plan-2  C11  0.020
 1O7  plan-2  C8   0.020
 1O7  plan-2  C9   0.020
 1O7  plan-2  C10  0.020
 1O7  plan-2  C12  0.020
 1O7  plan-2  N1   0.020
 1O7  plan-2  S1   0.020
 1O7  plan-2  H3   0.020
 1O7  plan-2  H4   0.020
 1O7  plan-3  C4   0.020
 1O7  plan-3  C5   0.020
 1O7  plan-3  C6   0.020
 1O7  plan-3  C11  0.020
 1O7  plan-3  C7   0.020
 1O7  plan-3  C12  0.020
 1O7  plan-3  C13  0.020
 1O7  plan-3  C3   0.020
 1O7  plan-3  O1   0.020
 1O7  plan-3  H1   0.020
 1O7  plan-3  H2   0.020
 1O7  plan-3  H5   0.020

