# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 19:47:44 2022
#   Inital geometry file: a 58 line input string
#   Ligand name: 4-oxidanyl-2~{H}-isoquinolin-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC1=CNC(=O)c2ccccc12
#
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
 U8N  U8N  "4-oxidanyl-2~{H}-isoquinolin-1-one"
  ligand  19  12  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U8N
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
 U8N  C2  C  CR16  0  -0.257  28.7857  -10.8333  -12.6103
 U8N  C   C  CR16  0  -0.318  30.5665   -9.2452  -12.9492
 U8N  O   O  O     0  -0.483  28.1844  -10.8995  -16.7726
 U8N  C3  C  CR16  0  -0.267  28.5640  -10.8762  -13.9687
 U8N  C4  C  CR66  0  -0.150  29.3365  -10.1061  -14.8429
 U8N  C5  C  CR6   0   0.517  29.0602  -10.1953  -16.2807
 U8N  C6  C  CR16  0  -0.099  30.8635   -8.5943  -16.5842
 U8N  C7  C  CR6   0   0.207  31.1312   -8.4877  -15.2680
 U8N  C8  C  CR66  0   0.127  30.3552   -9.2713  -14.3379
 U8N  N   N  NR16  0  -0.670  29.8712   -9.4216  -17.0498
 U8N  O1  O  OH1   0  -0.634  32.1199   -7.6455  -14.8854
 U8N  C1  C  CR16  0  -0.227  29.7953  -10.0121  -12.1042
 U8N  H1  H  HCR6  0   0.264  28.1846  -11.4323  -11.9397
 U8N  H2  H  HCR6  0   0.255  31.3387   -8.6287  -12.5067
 U8N  H3  H  HCR6  0   0.264  27.7874  -11.5104  -14.3738
 U8N  H4  H  HCR6  0   0.304  31.4082   -8.0404  -17.3349
 U8N  H5  H  HNR6  0   0.418  29.7209   -9.4550  -18.0483
 U8N  H6  H  HOH1  0   0.480  32.2238   -7.6162  -13.9305
 U8N  H7  H  HCR6  0   0.269  29.9786   -9.9759  -11.0384

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
 U8N  N   C6  single    1.373  0.020  1.373
 U8N  N   C5  single    1.359  0.020  1.359
 U8N  O   C5  double    1.227  0.020  1.227
 U8N  C6  C7  double    1.347  0.020  1.347
 U8N  C5  C4  single    1.467  0.020  1.467
 U8N  C7  O1  single    1.354  0.020  1.354
 U8N  C7  C8  single    1.443  0.020  1.443
 U8N  C4  C8  aromatic  1.410  0.020  1.410
 U8N  C4  C3  aromatic  1.398  0.020  1.398
 U8N  C8  C   aromatic  1.405  0.020  1.405
 U8N  C3  C2  aromatic  1.377  0.020  1.377
 U8N  C   C1  aromatic  1.377  0.020  1.377
 U8N  C2  C1  aromatic  1.396  0.020  1.396
 U8N  C2  H1  single    0.930  0.020  1.080
 U8N  C   H2  single    0.930  0.020  1.080
 U8N  C3  H3  single    0.930  0.020  1.080
 U8N  C6  H4  single    0.930  0.020  1.080
 U8N  N   H5  single    0.860  0.020  1.020
 U8N  O1  H6  single    0.850  0.020  0.980
 U8N  C1  H7  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
 U8N  H1  C2  C1  120.18  3.000
 U8N  H1  C2  C3  120.33  3.000
 U8N  C1  C2  C3  119.49  3.000
 U8N  H2  C   C1  117.75  3.000
 U8N  H2  C   C8  121.46  3.000
 U8N  C1  C   C8  120.79  3.000
 U8N  H3  C3  C4  119.06  3.000
 U8N  H3  C3  C2  120.23  3.000
 U8N  C4  C3  C2  120.72  3.000
 U8N  C8  C4  C5  121.53  3.000
 U8N  C8  C4  C3  120.08  3.000
 U8N  C5  C4  C3  118.39  3.000
 U8N  N   C5  C4  114.05  3.000
 U8N  C4  C5  O   124.22  3.000
 U8N  N   C5  O   121.73  3.000
 U8N  H4  C6  N   115.95  3.000
 U8N  H4  C6  C7  122.56  3.000
 U8N  N   C6  C7  121.50  3.000
 U8N  O1  C7  C8  123.26  3.000
 U8N  C8  C7  C6  118.68  3.000
 U8N  O1  C7  C6  118.06  3.000
 U8N  C7  C8  C4  118.63  3.000
 U8N  C4  C8  C   118.26  3.000
 U8N  C7  C8  C   123.11  3.000
 U8N  H5  N   C6  117.55  3.000
 U8N  H5  N   C5  116.84  3.000
 U8N  C6  N   C5  125.60  3.000
 U8N  H6  O1  C7  112.25  3.000
 U8N  H7  C1  C   119.40  3.000
 U8N  H7  C1  C2  119.94  3.000
 U8N  C   C1  C2  120.66  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
 U8N  CONST_01  C8  C4  C3  C2     0.00   0.0  0
 U8N  CONST_02  C8  C   C1  C2     0.00   0.0  0
 U8N  CONST_03  C3  C4  C8  C      0.00   0.0  0
 U8N  CONST_04  C3  C2  C1  C      0.00   0.0  0
 U8N  CONST_05  C1  C   C8  C4     0.00   0.0  0
 U8N  CONST_06  C1  C2  C3  C4     0.00   0.0  0
 U8N  CONST_07  C6  N   C5  C4     0.00   0.0  0
 U8N  CONST_08  C6  N   C5  O    180.00   0.0  0
 U8N  CONST_09  H2  C   C1  C2   180.00   0.0  0
 U8N  CONST_10  H1  C2  C1  C    180.00   0.0  0
 U8N  CONST_11  H7  C1  C2  C3   180.00   0.0  0
 U8N  CONST_12  H2  C   C8  C4   180.00   0.0  0
 U8N  CONST_13  H1  C2  C3  C4   180.00   0.0  0
 U8N  CONST_14  H3  C3  C4  C5     0.00   0.0  0
 U8N  CONST_15  H2  C   C8  C7     0.00   0.0  0
 U8N  CONST_16  H3  C3  C4  C8   180.00   0.0  0
 U8N  CONST_17  H7  C1  C   C8   180.00   0.0  0
 U8N  CONST_18  H3  C3  C2  C1   180.00   0.0  0
 U8N  CONST_19  H5  N   C5  C4   180.00   0.0  0
 U8N  CONST_20  H5  N   C5  O      0.00   0.0  0
 U8N  Var_01    C6  C7  C8  C    179.16  30.0  1
 U8N  Var_02    N   C5  C4  C3  -179.34  30.0  1
 U8N  Var_03    C6  C7  C8  C4    -0.74  30.0  1
 U8N  Var_04    C7  C6  N   C5     0.58  30.0  1
 U8N  Var_05    N   C6  C7  C8     0.34  30.0  1
 U8N  Var_06    N   C5  C4  C8     0.50  30.0  1
 U8N  Var_07    O1  C7  C8  C     -0.86  30.0  1
 U8N  Var_08    C8  C4  C5  O   -179.69  30.0  1
 U8N  Var_09    C3  C4  C5  O      0.47  30.0  1
 U8N  Var_10    O1  C7  C8  C4   179.25  30.0  1
 U8N  Var_11    O1  C7  C6  N   -179.64  30.0  1
 U8N  Var_12    H4  C6  N   C5  -179.36  30.0  1
 U8N  Var_13    H5  N   C6  C7   179.95  30.0  1
 U8N  Var_14    H4  C6  C7  C8  -179.72  30.0  1
 U8N  Var_15    H4  C6  C7  O1     0.29  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
 U8N  plan-1  O   0.020
 U8N  plan-1  C4  0.020
 U8N  plan-1  C5  0.020
 U8N  plan-1  C6  0.020
 U8N  plan-1  N   0.020
 U8N  plan-1  H5  0.020
 U8N  plan-2  C2  0.020
 U8N  plan-2  C   0.020
 U8N  plan-2  C3  0.020
 U8N  plan-2  C4  0.020
 U8N  plan-2  C5  0.020
 U8N  plan-2  C7  0.020
 U8N  plan-2  C8  0.020
 U8N  plan-2  C1  0.020
 U8N  plan-2  H1  0.020
 U8N  plan-2  H2  0.020
 U8N  plan-2  H3  0.020
 U8N  plan-2  H7  0.020

