# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 05:04:53 2020
#   Inital geometry file: a 70 line input string
#   Ligand name: 1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-ethanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCC(=O)N1CCc2ccccc2C1
#
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
 BQ2  BQ2  1-(3,4-dihydro-1~{H}-isoquinolin-2-yl)-2-oxidanyl-ethanone  ligand  27  14  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_BQ2
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
 BQ2  N1   N  NT    0  -0.462  -1.0443   0.3969  -0.5714
 BQ2  C4   C  CR6   0   0.042   1.2249  -0.5013  -0.3691
 BQ2  C5   C  CH2   0  -0.333  -0.4578   1.7072  -0.7771
 BQ2  C6   C  CR6   0   0.081   1.6371   0.7225   0.1570
 BQ2  C8   C  CH2   0  -0.490   0.6987   1.9003   0.1886
 BQ2  C13  C  CR16  0  -0.262   3.3989  -1.4481   0.0987
 BQ2  C12  C  CR16  0  -0.300   2.9346   0.8396   0.6549
 BQ2  C14  C  CR16  0  -0.255   3.8120  -0.2317   0.6306
 BQ2  C11  C  CR16  0  -0.283   2.1124  -1.5752  -0.3974
 BQ2  C3   C  CH2   0  -0.342  -0.1626  -0.6886  -0.9373
 BQ2  C2   C  C     0   0.519  -2.2583   0.2566   0.0021
 BQ2  O7   O  O     0  -0.492  -2.9471   1.2086   0.3300
 BQ2  C9   C  CH2   0  -0.285  -2.7525  -1.1673   0.2197
 BQ2  O10  O  OH1   0  -0.657  -4.0321  -1.1007   0.7764
 BQ2  H1   H  HCH2  0   0.253  -0.1023   1.7689  -1.8099
 BQ2  H2   H  HCH2  0   0.271  -1.2144   2.4748  -0.6447
 BQ2  H3   H  HCH2  0   0.255   1.2379   2.8170  -0.0598
 BQ2  H4   H  HCH2  0   0.255   0.3070   2.0366   1.2013
 BQ2  H5   H  HCR6  0   0.254   4.0754  -2.2925   0.0756
 BQ2  H6   H  HCR6  0   0.249   3.2591   1.7903   1.0622
 BQ2  H7   H  HCR6  0   0.254   4.8150  -0.1196   1.0221
 BQ2  H8   H  HCR6  0   0.250   1.7859  -2.5237  -0.8090
 BQ2  H9   H  HCH2  0   0.277  -0.5565  -1.6428  -0.5956
 BQ2  H10  H  HCH2  0   0.269  -0.1020  -0.7572  -2.0297
 BQ2  H11  H  HCH2  0   0.239  -2.7473  -1.7028  -0.7396
 BQ2  H12  H  HCH2  0   0.236  -2.0460  -1.6942   0.8761
 BQ2  H13  H  HOH1  0   0.460  -4.3294  -2.0035   0.9211

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
 BQ2  C14  C13  aromatic  1.390  0.020  1.390
 BQ2  C14  C12  aromatic  1.385  0.020  1.385
 BQ2  C13  C11  aromatic  1.385  0.020  1.385
 BQ2  C12  C6   aromatic  1.395  0.020  1.395
 BQ2  C11  C4   aromatic  1.393  0.020  1.393
 BQ2  C6   C4   aromatic  1.394  0.020  1.394
 BQ2  C6   C8   single    1.506  0.020  1.506
 BQ2  C4   C3   single    1.511  0.020  1.511
 BQ2  C8   C5   single    1.519  0.020  1.519
 BQ2  C3   N1   single    1.446  0.020  1.446
 BQ2  C5   N1   single    1.450  0.020  1.450
 BQ2  N1   C2   single    1.350  0.020  1.350
 BQ2  C2   O7   double    1.220  0.020  1.220
 BQ2  C2   C9   single    1.523  0.020  1.523
 BQ2  C9   O10  single    1.397  0.020  1.397
 BQ2  C5   H1   single    0.970  0.020  1.090
 BQ2  C5   H2   single    0.970  0.020  1.090
 BQ2  C8   H3   single    0.970  0.020  1.090
 BQ2  C8   H4   single    0.970  0.020  1.090
 BQ2  C13  H5   single    0.930  0.020  1.080
 BQ2  C12  H6   single    0.930  0.020  1.080
 BQ2  C14  H7   single    0.930  0.020  1.080
 BQ2  C11  H8   single    0.930  0.020  1.080
 BQ2  C3   H9   single    0.970  0.020  1.090
 BQ2  C3   H10  single    0.970  0.020  1.090
 BQ2  C9   H11  single    0.970  0.020  1.090
 BQ2  C9   H12  single    0.970  0.020  1.090
 BQ2  O10  H13  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
 BQ2  C2   N1   C3   125.31  3.000
 BQ2  C2   N1   C5   121.19  3.000
 BQ2  C3   N1   C5   113.32  3.000
 BQ2  C3   C4   C11  118.80  3.000
 BQ2  C3   C4   C6   121.48  3.000
 BQ2  C11  C4   C6   119.72  3.000
 BQ2  H2   C5   H1   107.56  3.000
 BQ2  H2   C5   C8   111.29  3.000
 BQ2  H1   C5   C8   110.22  3.000
 BQ2  H2   C5   N1   109.85  3.000
 BQ2  H1   C5   N1   108.44  3.000
 BQ2  C8   C5   N1   109.43  3.000
 BQ2  C12  C6   C8   120.43  3.000
 BQ2  C8   C6   C4   120.66  3.000
 BQ2  C12  C6   C4   118.91  3.000
 BQ2  H4   C8   H3   106.42  3.000
 BQ2  H4   C8   C6   109.86  3.000
 BQ2  H3   C8   C6   110.12  3.000
 BQ2  H4   C8   C5   109.37  3.000
 BQ2  H3   C8   C5   109.75  3.000
 BQ2  C6   C8   C5   111.20  3.000
 BQ2  H5   C13  C11  120.11  3.000
 BQ2  H5   C13  C14  120.33  3.000
 BQ2  C11  C13  C14  119.56  3.000
 BQ2  H6   C12  C14  119.69  3.000
 BQ2  H6   C12  C6   119.10  3.000
 BQ2  C14  C12  C6   121.21  3.000
 BQ2  H7   C14  C12  120.04  3.000
 BQ2  H7   C14  C13  120.28  3.000
 BQ2  C12  C14  C13  119.68  3.000
 BQ2  H8   C11  C13  119.74  3.000
 BQ2  H8   C11  C4   119.35  3.000
 BQ2  C13  C11  C4   120.92  3.000
 BQ2  H10  C3   H9   106.15  3.000
 BQ2  H10  C3   C4   109.38  3.000
 BQ2  H9   C3   C4   108.86  3.000
 BQ2  H10  C3   N1   109.45  3.000
 BQ2  H9   C3   N1   111.01  3.000
 BQ2  C4   C3   N1   111.83  3.000
 BQ2  C9   C2   O7   120.54  3.000
 BQ2  C9   C2   N1   116.73  3.000
 BQ2  O7   C2   N1   122.74  3.000
 BQ2  H12  C9   H11  106.55  3.000
 BQ2  H12  C9   O10  111.94  3.000
 BQ2  H11  C9   O10  112.05  3.000
 BQ2  H12  C9   C2   108.97  3.000
 BQ2  H11  C9   C2   109.24  3.000
 BQ2  O10  C9   C2   108.03  3.000
 BQ2  H13  O10  C9   107.36  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
 BQ2  CONST_01  C14  C13  C11  C4      0.00   0.0  0
 BQ2  CONST_02  C14  C12  C6   C4      0.00   0.0  0
 BQ2  CONST_03  C13  C14  C12  C6      0.00   0.0  0
 BQ2  CONST_04  C13  C11  C4   C6      0.00   0.0  0
 BQ2  CONST_05  C11  C13  C14  C12     0.00   0.0  0
 BQ2  CONST_06  C11  C4   C6   C12     0.00   0.0  0
 BQ2  CONST_07  H5   C13  C11  C4    180.00   0.0  0
 BQ2  CONST_08  H6   C12  C6   C4    180.00   0.0  0
 BQ2  CONST_09  H7   C14  C12  C6    180.00   0.0  0
 BQ2  CONST_10  H8   C11  C4   C6    180.00   0.0  0
 BQ2  CONST_11  O7   C2   N1   C5      0.00   0.0  0
 BQ2  CONST_12  C9   C2   N1   C5    180.00   0.0  0
 BQ2  CONST_13  O7   C2   N1   C3    180.00   0.0  0
 BQ2  CONST_14  C9   C2   N1   C3      0.00   0.0  0
 BQ2  Var_01    C11  C4   C3   N1    167.18  30.0  1
 BQ2  Var_02    C6   C8   C5   N1     49.43  30.0  1
 BQ2  Var_03    C5   C8   C6   C4    -18.41  30.0  1
 BQ2  Var_04    C5   N1   C3   C4     47.38  30.0  1
 BQ2  Var_05    C3   N1   C5   C8    -66.91  30.0  1
 BQ2  Var_06    O10  C9   C2   N1   -178.04  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
 BQ2  plan-1  N1   0.020
 BQ2  plan-1  C5   0.020
 BQ2  plan-1  C3   0.020
 BQ2  plan-1  C2   0.020
 BQ2  plan-1  O7   0.020
 BQ2  plan-1  C9   0.020
 BQ2  plan-2  C4   0.020
 BQ2  plan-2  C6   0.020
 BQ2  plan-2  C8   0.020
 BQ2  plan-2  C13  0.020
 BQ2  plan-2  C12  0.020
 BQ2  plan-2  C14  0.020
 BQ2  plan-2  C11  0.020
 BQ2  plan-2  C3   0.020
 BQ2  plan-2  H5   0.020
 BQ2  plan-2  H6   0.020
 BQ2  plan-2  H7   0.020
 BQ2  plan-2  H8   0.020

