# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 09:04:24 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: 5-methyl-3,4-dihydroisoquinolin-1(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc2C(=O)NCCc12
#
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
 DHQ  DHQ  5-methyl-3,4-dihydroisoquinolin-1(2H)-one  ligand  23  12  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DHQ
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
 DHQ  C1   C  C     0   0.508  42.9860  23.7306  20.8799
 DHQ  O    O  O     0  -0.489  44.1869  23.8008  21.1169
 DHQ  N2   N  NH1   0  -0.638  42.4490  24.1659  19.7289
 DHQ  C3   C  CH2   0  -0.279  41.0219  24.2777  19.5078
 DHQ  C4   C  CH2   0  -0.528  40.3111  23.0541  20.0490
 DHQ  C4A  C  CR6   0   0.071  40.7336  22.7773  21.4634
 DHQ  C5   C  CR6   0   0.059  39.8793  22.1493  22.3777
 DHQ  C6   C  CR16  0  -0.296  40.3376  21.9183  23.6707
 DHQ  C7   C  CR16  0  -0.248  41.6197  22.2831  24.0621
 DHQ  C8   C  CR16  0  -0.293  42.4710  22.8796  23.1507
 DHQ  C8A  C  CR6   0  -0.071  42.0290  23.1280  21.8538
 DHQ  C9   C  CH3   0  -0.744  38.4956  21.7231  21.9785
 DHQ  HN2  H  HNH1  0   0.399  43.0693  24.6322  19.0840
 DHQ  H31  H  HCH2  0   0.240  40.6262  25.1800  19.9858
 DHQ  H32  H  HCH2  0   0.264  40.8502  24.3746  18.4375
 DHQ  H41  H  HCH2  0   0.263  39.2356  23.2186  19.9848
 DHQ  H42  H  HCH2  0   0.264  40.5306  22.1836  19.4213
 DHQ  H6   H  HCR6  0   0.253  39.6782  21.4406  24.3857
 DHQ  H7   H  HCR6  0   0.257  41.9503  22.0933  25.0746
 DHQ  H8   H  HCR6  0   0.256  43.4754  23.1577  23.4397
 DHQ  H91  H  HCH3  0   0.254  37.9837  21.2341  22.8056
 DHQ  H92  H  HCH3  0   0.249  37.8828  22.5714  21.6665
 DHQ  H93  H  HCH3  0   0.248  38.5178  21.0226  21.1419

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
 DHQ  C1   O    double    1.226  0.020  1.226
 DHQ  C1   N2   single    1.343  0.020  1.343
 DHQ  C1   C8A  single    1.492  0.020  1.492
 DHQ  N2   C3   single    1.449  0.020  1.449
 DHQ  N2   HN2  single    0.860  0.020  1.020
 DHQ  C3   C4   single    1.515  0.020  1.515
 DHQ  C3   H31  single    0.970  0.020  1.090
 DHQ  C3   H32  single    0.970  0.020  1.090
 DHQ  C4   C4A  single    1.502  0.020  1.502
 DHQ  C4   H41  single    0.970  0.020  1.090
 DHQ  C4   H42  single    0.970  0.020  1.090
 DHQ  C4A  C5   aromatic  1.400  0.020  1.400
 DHQ  C4A  C8A  aromatic  1.398  0.020  1.398
 DHQ  C5   C6   aromatic  1.391  0.020  1.391
 DHQ  C5   C9   single    1.502  0.020  1.502
 DHQ  C6   C7   aromatic  1.389  0.020  1.389
 DHQ  C6   H6   single    0.930  0.020  1.080
 DHQ  C7   C8   aromatic  1.382  0.020  1.382
 DHQ  C7   H7   single    0.930  0.020  1.080
 DHQ  C8   C8A  aromatic  1.392  0.020  1.392
 DHQ  C8   H8   single    0.930  0.020  1.080
 DHQ  C9   H91  single    0.970  0.020  1.090
 DHQ  C9   H92  single    0.970  0.020  1.090
 DHQ  C9   H93  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
 DHQ  C8A  C1   N2   115.72  3.000
 DHQ  C8A  C1   O    121.67  3.000
 DHQ  N2   C1   O    122.60  3.000
 DHQ  HN2  N2   C3   118.19  3.000
 DHQ  HN2  N2   C1   116.87  3.000
 DHQ  C3   N2   C1   123.36  3.000
 DHQ  H32  C3   H31  107.39  3.000
 DHQ  H32  C3   C4   110.44  3.000
 DHQ  H31  C3   C4   109.88  3.000
 DHQ  H32  C3   N2   108.20  3.000
 DHQ  H31  C3   N2   110.67  3.000
 DHQ  C4   C3   N2   110.20  3.000
 DHQ  H42  C4   H41  106.49  3.000
 DHQ  H42  C4   C4A  109.68  3.000
 DHQ  H41  C4   C4A  111.16  3.000
 DHQ  H42  C4   C3   110.06  3.000
 DHQ  H41  C4   C3   108.66  3.000
 DHQ  C4A  C4   C3   110.69  3.000
 DHQ  C8A  C4A  C5   119.71  3.000
 DHQ  C8A  C4A  C4   118.53  3.000
 DHQ  C5   C4A  C4   121.74  3.000
 DHQ  C9   C5   C6   120.23  3.000
 DHQ  C9   C5   C4A  121.06  3.000
 DHQ  C6   C5   C4A  118.72  3.000
 DHQ  H6   C6   C7   119.44  3.000
 DHQ  H6   C6   C5   119.08  3.000
 DHQ  C7   C6   C5   121.48  3.000
 DHQ  H7   C7   C8   120.29  3.000
 DHQ  H7   C7   C6   119.98  3.000
 DHQ  C8   C7   C6   119.73  3.000
 DHQ  H8   C8   C8A  119.85  3.000
 DHQ  H8   C8   C7   120.44  3.000
 DHQ  C8A  C8   C7   119.70  3.000
 DHQ  C8   C8A  C4A  120.64  3.000
 DHQ  C8   C8A  C1   118.44  3.000
 DHQ  C4A  C8A  C1   120.88  3.000
 DHQ  H93  C9   H92  106.92  3.000
 DHQ  H93  C9   H91  107.68  3.000
 DHQ  H92  C9   H91  107.59  3.000
 DHQ  H93  C9   C5   111.54  3.000
 DHQ  H92  C9   C5   111.87  3.000
 DHQ  H91  C9   C5   111.02  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
 DHQ  CONST_01  C7   C6   C5   C4A    0.00   0.0  0
 DHQ  CONST_02  C7   C8   C8A  C4A    0.00   0.0  0
 DHQ  CONST_03  C8   C8A  C4A  C5     0.00   0.0  0
 DHQ  CONST_04  C8   C7   C6   C5     0.00   0.0  0
 DHQ  CONST_05  C8A  C4A  C5   C6     0.00   0.0  0
 DHQ  CONST_06  C8A  C8   C7   C6     0.00   0.0  0
 DHQ  CONST_07  C8A  C1   N2   C3     0.00   0.0  0
 DHQ  CONST_08  C9   C5   C4A  C4     0.00   0.0  0
 DHQ  CONST_09  C9   C5   C6   C7   180.00   0.0  0
 DHQ  CONST_10  C9   C5   C4A  C8A  180.00   0.0  0
 DHQ  CONST_11  C3   N2   C1   O    180.00   0.0  0
 DHQ  CONST_12  H8   C8   C8A  C1     0.00   0.0  0
 DHQ  CONST_13  H6   C6   C5   C4A  180.00   0.0  0
 DHQ  CONST_14  H7   C7   C6   C5   180.00   0.0  0
 DHQ  CONST_15  HN2  N2   C1   C8A  180.00   0.0  0
 DHQ  Var_01    C4   C3   N2   C1   -43.30  30.0  1
 DHQ  Var_02    C4A  C8A  C1   N2    13.61  30.0  1
 DHQ  Var_03    C4A  C4   C3   N2    50.61  30.0  1
 DHQ  Var_04    C5   C4A  C4   C3   151.02  30.0  1
 DHQ  Var_05    H91  C9   C5   C4A  178.74  30.0  2

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
 DHQ  plan-1  C1   0.020
 DHQ  plan-1  O    0.020
 DHQ  plan-1  N2   0.020
 DHQ  plan-1  C3   0.020
 DHQ  plan-1  C8A  0.020
 DHQ  plan-1  HN2  0.020
 DHQ  plan-2  C1   0.020
 DHQ  plan-2  C4   0.020
 DHQ  plan-2  C4A  0.020
 DHQ  plan-2  C5   0.020
 DHQ  plan-2  C6   0.020
 DHQ  plan-2  C7   0.020
 DHQ  plan-2  C8   0.020
 DHQ  plan-2  C8A  0.020
 DHQ  plan-2  C9   0.020
 DHQ  plan-2  H6   0.020
 DHQ  plan-2  H7   0.020
 DHQ  plan-2  H8   0.020

