# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 05:00:10 2020
#   Inital geometry file: a 56 line input string
#   Ligand name: 3,4-dihydroisoquinolin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NCCc2ccccc12
#
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
 JOZ  JOZ  3,4-dihydroisoquinolin-1(2H)-one  ligand  20  11  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_JOZ
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
 JOZ  C4    C  CR16  0  -0.269   1.1382  -1.3824  -0.1133
 JOZ  C5    C  CH2   0  -0.521  -0.7019   1.8951   0.3078
 JOZ  C6    C  CH2   0  -0.281  -1.9301   1.4204  -0.4429
 JOZ  C7    C  CR6   0   0.115   0.4208   0.9141   0.1383
 JOZ  C8    C  CR6   0  -0.079   0.1171  -0.4446   0.0143
 JOZ  C1    C  CR16  0  -0.237   2.7682   0.3752  -0.0037
 JOZ  C2    C  CR16  0  -0.262   2.4617  -0.9749  -0.1278
 JOZ  C3    C  CR16  0  -0.315   1.7531   1.3113   0.1308
 JOZ  C9    C  C     0   0.507  -1.2978  -0.9130   0.0433
 JOZ  N10   N  NH1   0  -0.640  -2.2289   0.0471  -0.0841
 JOZ  O11   O  O     0  -0.488  -1.5828  -2.0966   0.1869
 JOZ  H4    H  HCR6  0   0.259   0.8941  -2.4324  -0.2050
 JOZ  H5    H  HCH2  0   0.265  -0.4096   2.8828  -0.0495
 JOZ  H5A   H  HCH2  0   0.263  -0.9395   1.9984   1.3715
 JOZ  H6    H  HCH2  0   0.265  -2.7931   2.0323  -0.1868
 JOZ  H6A   H  HCH2  0   0.241  -1.7715   1.5134  -1.5225
 JOZ  H1    H  HCR6  0   0.262   3.8010   0.6993  -0.0137
 JOZ  H2    H  HCR6  0   0.260   3.2525  -1.7054  -0.2339
 JOZ  H3    H  HCR6  0   0.256   1.9956   2.3627   0.2283
 JOZ  HN10  H  HNH1  0   0.400  -3.1899  -0.2568  -0.1334

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
 JOZ  C4   C8    aromatic  1.392  0.020  1.392
 JOZ  C4   C2    aromatic  1.385  0.020  1.385
 JOZ  C5   C6    single    1.516  0.020  1.516
 JOZ  C5   C7    single    1.500  0.020  1.500
 JOZ  C6   N10   single    1.450  0.020  1.450
 JOZ  C7   C8    aromatic  1.398  0.020  1.398
 JOZ  C7   C3    aromatic  1.390  0.020  1.390
 JOZ  C8   C9    single    1.491  0.020  1.491
 JOZ  C1   C2    aromatic  1.390  0.020  1.390
 JOZ  C1   C3    aromatic  1.387  0.020  1.387
 JOZ  C9   N10   single    1.343  0.020  1.343
 JOZ  C9   O11   double    1.226  0.020  1.226
 JOZ  C4   H4    single    0.930  0.020  1.080
 JOZ  C5   H5    single    0.970  0.020  1.090
 JOZ  C5   H5A   single    0.970  0.020  1.090
 JOZ  C6   H6    single    0.970  0.020  1.090
 JOZ  C6   H6A   single    0.970  0.020  1.090
 JOZ  C1   H1    single    0.930  0.020  1.080
 JOZ  C2   H2    single    0.930  0.020  1.080
 JOZ  C3   H3    single    0.930  0.020  1.080
 JOZ  N10  HN10  single    0.860  0.020  1.020

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
 JOZ  H4    C4   C2   120.02  3.000
 JOZ  H4    C4   C8   119.73  3.000
 JOZ  C2    C4   C8   120.25  3.000
 JOZ  H5A   C5   H5   106.93  3.000
 JOZ  H5A   C5   C7   109.50  3.000
 JOZ  H5    C5   C7   110.77  3.000
 JOZ  H5A   C5   C6   109.57  3.000
 JOZ  H5    C5   C6   109.79  3.000
 JOZ  C7    C5   C6   110.22  3.000
 JOZ  H6A   C6   H6   107.40  3.000
 JOZ  H6A   C6   N10  110.74  3.000
 JOZ  H6    C6   N10  108.10  3.000
 JOZ  H6A   C6   C5   110.14  3.000
 JOZ  H6    C6   C5   110.48  3.000
 JOZ  N10   C6   C5   109.93  3.000
 JOZ  C3    C7   C8   119.04  3.000
 JOZ  C3    C7   C5   122.06  3.000
 JOZ  C8    C7   C5   118.88  3.000
 JOZ  C9    C8   C7   120.66  3.000
 JOZ  C9    C8   C4   119.10  3.000
 JOZ  C7    C8   C4   120.23  3.000
 JOZ  H1    C1   C3   119.80  3.000
 JOZ  H1    C1   C2   120.02  3.000
 JOZ  C3    C1   C2   120.17  3.000
 JOZ  H2    C2   C1   120.23  3.000
 JOZ  H2    C2   C4   120.06  3.000
 JOZ  C1    C2   C4   119.71  3.000
 JOZ  H3    C3   C1   119.98  3.000
 JOZ  H3    C3   C7   119.42  3.000
 JOZ  C1    C3   C7   120.59  3.000
 JOZ  O11   C9   N10  122.68  3.000
 JOZ  O11   C9   C8   121.76  3.000
 JOZ  N10   C9   C8   115.56  3.000
 JOZ  HN10  N10  C9   116.71  3.000
 JOZ  HN10  N10  C6   117.98  3.000
 JOZ  C9    N10  C6   123.87  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
 JOZ  CONST_01  C3    C7   C8   C4     0.00   0.0  0
 JOZ  CONST_02  C3    C1   C2   C4     0.00   0.0  0
 JOZ  CONST_03  C2    C4   C8   C7     0.00   0.0  0
 JOZ  CONST_04  C2    C1   C3   C7     0.00   0.0  0
 JOZ  CONST_05  C1    C2   C4   C8     0.00   0.0  0
 JOZ  CONST_06  C1    C3   C7   C8     0.00   0.0  0
 JOZ  CONST_07  C8    C9   N10  C6     0.00   0.0  0
 JOZ  CONST_08  O11   C9   N10  C6   180.00   0.0  0
 JOZ  CONST_09  H1    C1   C2   C4   180.00   0.0  0
 JOZ  CONST_10  H3    C3   C7   C5     0.00   0.0  0
 JOZ  CONST_11  H4    C4   C8   C7   180.00   0.0  0
 JOZ  CONST_12  H2    C2   C4   C8   180.00   0.0  0
 JOZ  CONST_13  HN10  N10  C9   C8   180.00   0.0  0
 JOZ  Var_01    N10   C9   C8   C4  -168.03  30.0  1
 JOZ  Var_02    C9    N10  C6   C5   -42.59  30.0  1
 JOZ  Var_03    C8    C7   C5   C6   -32.72  30.0  1
 JOZ  Var_04    N10   C6   C5   C7    51.04  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
 JOZ  plan-1  C6    0.020
 JOZ  plan-1  C8    0.020
 JOZ  plan-1  C9    0.020
 JOZ  plan-1  N10   0.020
 JOZ  plan-1  O11   0.020
 JOZ  plan-1  HN10  0.020
 JOZ  plan-2  C4    0.020
 JOZ  plan-2  C5    0.020
 JOZ  plan-2  C7    0.020
 JOZ  plan-2  C8    0.020
 JOZ  plan-2  C1    0.020
 JOZ  plan-2  C2    0.020
 JOZ  plan-2  C3    0.020
 JOZ  plan-2  C9    0.020
 JOZ  plan-2  H4    0.020
 JOZ  plan-2  H1    0.020
 JOZ  plan-2  H2    0.020
 JOZ  plan-2  H3    0.020

