# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 15:11:21 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: 6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2CCN(Cc2cc1OC)C=O
#
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
 AH9  AH9  6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-carbaldehyde  ligand  31  16  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_AH9
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
 AH9  C4   C  CR16  0  -0.418   0.4649   1.2609   0.2154
 AH9  C5   C  CR6   0   0.019  -0.6028   0.3554   0.2217
 AH9  C6   C  CR6   0   0.065  -0.3538  -0.9972   0.0773
 AH9  C11  C  CH3   0  -0.437   2.6556   3.0206   0.1992
 AH9  C7   C  CH2   0  -0.306  -1.9959   0.9027   0.4115
 AH9  C8   C  CH2   0  -0.324  -2.6990  -1.4204   0.7866
 AH9  C9   C  CH2   0  -0.488  -1.4777  -1.9979   0.0951
 AH9  C10  C  CH3   0  -0.437   3.6356  -2.2558  -0.3842
 AH9  N1   N  NT    0  -0.422  -3.0052  -0.1175   0.2349
 AH9  C3   C  CR6   0   0.313   1.7677   0.8317   0.0585
 AH9  C1   C  CR16  0  -0.438   0.9667  -1.4352  -0.0851
 AH9  C2   C  CR6   0   0.314   2.0245  -0.5482  -0.0978
 AH9  O1   O  O2    0  -0.465   3.3198  -0.8864  -0.2428
 AH9  O2   O  O2    0  -0.466   2.8515   1.6311   0.0391
 AH9  O3   O  O     0  -0.497  -4.4875   1.1874  -0.9034
 AH9  H1   H  HCR6  0   0.276   0.2495   2.3155   0.3374
 AH9  H2   H  HCH3  0   0.260   3.6405   3.4791   0.1548
 AH9  H3   H  HCH3  0   0.227   2.0354   3.4407  -0.5973
 AH9  H4   H  HCH3  0   0.227   2.1985   3.2612   1.1631
 AH9  H5   H  HCH2  0   0.261  -2.0851   1.3421   1.4121
 AH9  H6   H  HCH2  0   0.270  -2.1850   1.7052  -0.3012
 AH9  H7   H  HCH2  0   0.267  -3.5626  -2.0738   0.6649
 AH9  H8   H  HCH2  0   0.252  -2.5148  -1.3219   1.8603
 AH9  H9   H  HCH2  0   0.253  -1.7432  -2.2889  -0.9257
 AH9  H10  H  HCH2  0   0.253  -1.1642  -2.9092   0.6086
 AH9  H11  H  HCH3  0   0.227   3.3245  -2.8385   0.4872
 AH9  H12  H  HCH3  0   0.227   3.1793  -2.6907  -1.2776
 AH9  H13  H  HCH3  0   0.260   4.7171  -2.3163  -0.4786
 AH9  H14  H  H     0   0.196  -4.7907  -0.7742  -0.4657
 AH9  H15  H  HCR6  0   0.275   1.1406  -2.4983  -0.1964
 AH9  C12  C  C1    0   0.256  -4.1520   0.1212  -0.4149

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
 AH9  C10  O1   single    1.412  0.020  1.412
 AH9  O1   C2   single    1.347  0.020  1.347
 AH9  O2   C11  single    1.412  0.020  1.412
 AH9  O2   C3   single    1.347  0.020  1.347
 AH9  C2   C3   aromatic  1.412  0.020  1.412
 AH9  C2   C1   aromatic  1.381  0.020  1.381
 AH9  C3   C4   aromatic  1.381  0.020  1.381
 AH9  C1   C6   aromatic  1.401  0.020  1.401
 AH9  C4   C5   aromatic  1.400  0.020  1.400
 AH9  C6   C5   aromatic  1.383  0.020  1.383
 AH9  C6   C9   single    1.505  0.020  1.505
 AH9  C5   C7   single    1.509  0.020  1.509
 AH9  C9   C8   single    1.518  0.020  1.518
 AH9  C7   N1   single    1.446  0.020  1.446
 AH9  C8   N1   single    1.448  0.020  1.448
 AH9  N1   C12  single    1.340  0.020  1.340
 AH9  C12  O3   double    1.220  0.020  1.220
 AH9  C4   H1   single    0.930  0.020  1.080
 AH9  C11  H2   single    0.970  0.020  1.090
 AH9  C11  H3   single    0.970  0.020  1.090
 AH9  C11  H4   single    0.970  0.020  1.090
 AH9  C7   H5   single    0.970  0.020  1.090
 AH9  C7   H6   single    0.970  0.020  1.090
 AH9  C8   H7   single    0.970  0.020  1.090
 AH9  C8   H8   single    0.970  0.020  1.090
 AH9  C9   H9   single    0.970  0.020  1.090
 AH9  C9   H10  single    0.970  0.020  1.090
 AH9  C10  H11  single    0.970  0.020  1.090
 AH9  C10  H12  single    0.970  0.020  1.090
 AH9  C10  H13  single    0.970  0.020  1.090
 AH9  C12  H14  single    0.930  0.020  1.080
 AH9  C1   H15  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
 AH9  H1   C4   C3   120.20  3.000
 AH9  H1   C4   C5   118.52  3.000
 AH9  C3   C4   C5   121.28  3.000
 AH9  C7   C5   C6   122.29  3.000
 AH9  C7   C5   C4   118.04  3.000
 AH9  C6   C5   C4   119.66  3.000
 AH9  C1   C6   C9   119.84  3.000
 AH9  C9   C6   C5   120.97  3.000
 AH9  C1   C6   C5   119.19  3.000
 AH9  H4   C11  H3   108.69  3.000
 AH9  H4   C11  H2   108.78  3.000
 AH9  H3   C11  H2   108.78  3.000
 AH9  H4   C11  O2   111.99  3.000
 AH9  H3   C11  O2   111.96  3.000
 AH9  H2   C11  O2   106.54  3.000
 AH9  H6   C7   H5   106.71  3.000
 AH9  H6   C7   N1   108.57  3.000
 AH9  H5   C7   N1   109.72  3.000
 AH9  H6   C7   C5   110.19  3.000
 AH9  H5   C7   C5   109.59  3.000
 AH9  N1   C7   C5   111.91  3.000
 AH9  H8   C8   H7   107.28  3.000
 AH9  H8   C8   N1   109.19  3.000
 AH9  H7   C8   N1   109.24  3.000
 AH9  H8   C8   C9   110.24  3.000
 AH9  H7   C8   C9   111.02  3.000
 AH9  N1   C8   C9   109.82  3.000
 AH9  H10  C9   H9   106.64  3.000
 AH9  H10  C9   C8   109.53  3.000
 AH9  H9   C9   C8   109.33  3.000
 AH9  H10  C9   C6   110.25  3.000
 AH9  H9   C9   C6   110.30  3.000
 AH9  C8   C9   C6   110.70  3.000
 AH9  H13  C10  H12  108.78  3.000
 AH9  H13  C10  H11  108.82  3.000
 AH9  H12  C10  H11  108.70  3.000
 AH9  H13  C10  O1   106.55  3.000
 AH9  H12  C10  O1   111.97  3.000
 AH9  H11  C10  O1   111.92  3.000
 AH9  C12  N1   C8   121.76  3.000
 AH9  C12  N1   C7   122.08  3.000
 AH9  C8   N1   C7   116.16  3.000
 AH9  O2   C3   C2   115.59  3.000
 AH9  C2   C3   C4   119.20  3.000
 AH9  O2   C3   C4   125.21  3.000
 AH9  H15  C1   C2   120.45  3.000
 AH9  H15  C1   C6   118.05  3.000
 AH9  C2   C1   C6   121.50  3.000
 AH9  O1   C2   C1   125.22  3.000
 AH9  C1   C2   C3   119.17  3.000
 AH9  O1   C2   C3   115.61  3.000
 AH9  C2   O1   C10  117.99  3.000
 AH9  C3   O2   C11  118.08  3.000
 AH9  H14  C12  O3   122.20  3.000
 AH9  H14  C12  N1   111.96  3.000
 AH9  O3   C12  N1   125.84  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
 AH9  CONST_01  C1   C2   C3  C4      0.00   0.0  0
 AH9  CONST_02  C1   C6   C5  C4      0.00   0.0  0
 AH9  CONST_03  C2   C3   C4  C5      0.00   0.0  0
 AH9  CONST_04  C2   C1   C6  C5      0.00   0.0  0
 AH9  CONST_05  C3   C2   C1  C6      0.00   0.0  0
 AH9  CONST_06  C3   C4   C5  C6      0.00   0.0  0
 AH9  CONST_07  O1   C2   C3  C4    180.00   0.0  0
 AH9  CONST_08  O2   C3   C4  C5    180.00   0.0  0
 AH9  CONST_09  O1   C2   C1  C6    180.00   0.0  0
 AH9  CONST_10  O2   C3   C2  C1    180.00   0.0  0
 AH9  CONST_11  H15  C1   C6  C5    180.00   0.0  0
 AH9  CONST_12  H1   C4   C5  C6    180.00   0.0  0
 AH9  CONST_13  O3   C12  N1  C7      0.00   0.0  0
 AH9  CONST_14  O3   C12  N1  C8    180.00   0.0  0
 AH9  Var_01    N1   C7   C5  C4    173.00  30.0  1
 AH9  Var_02    C8   C9   C6  C5    -21.44  30.0  1
 AH9  Var_03    C8   N1   C7  C5     39.94  30.0  1
 AH9  Var_04    N1   C8   C9  C6     50.07  30.0  1
 AH9  Var_05    C9   C8   N1  C7    -62.71  30.0  1
 AH9  Var_06    C2   C3   O2  C11  -179.62  30.0  2
 AH9  Var_07    C3   C2   O1  C10   179.14  30.0  2
 AH9  Var_08    H2   C11  O2  C3    179.97  30.0  3
 AH9  Var_09    H11  C10  O1  C2    -60.71  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
 AH9  plan-1  C7   0.020
 AH9  plan-1  C8   0.020
 AH9  plan-1  N1   0.020
 AH9  plan-1  O3   0.020
 AH9  plan-1  H14  0.020
 AH9  plan-1  C12  0.020
 AH9  plan-2  C4   0.020
 AH9  plan-2  C5   0.020
 AH9  plan-2  C6   0.020
 AH9  plan-2  C7   0.020
 AH9  plan-2  C9   0.020
 AH9  plan-2  C3   0.020
 AH9  plan-2  C1   0.020
 AH9  plan-2  C2   0.020
 AH9  plan-2  O1   0.020
 AH9  plan-2  O2   0.020
 AH9  plan-2  H1   0.020
 AH9  plan-2  H15  0.020

