# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 12:26:56 2022
#   Inital geometry file: a 69 line input string
#   Ligand name: 5,6-dihydrobenzo[h]cinnolin-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cc2CCc3ccccc3c2nn1
#
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
 86Q  86Q  "5,6-Dihydro-benzo[H]cinnolin-3-ylamine"
  ligand  26  15  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_86Q
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
 86Q  C4   C  CR16  0  -0.328  25.4748  30.2055  12.3073
 86Q  C14  C  CR66  0   0.098  24.4407  29.3366  12.0932
 86Q  C5   C  C     0  -0.526  23.4797  28.9824  13.1863
 86Q  C6   C  C     0  -0.522  22.1922  28.2880  12.7330
 86Q  C11  C  CR66  0   0.033  22.2597  27.5667  11.4129
 86Q  C7   C  CR16  0  -0.291  21.2484  26.6638  11.0882
 86Q  C8   C  CR16  0  -0.251  21.2401  25.9985   9.8742
 86Q  C9   C  CR16  0  -0.254  22.2609  26.2307   8.9583
 86Q  C10  C  CR16  0  -0.282  23.2694  27.1246   9.2660
 86Q  C12  C  CR66  0   0.058  23.2812  27.8015  10.4898
 86Q  C13  C  CR66  0   0.148  24.3469  28.7641  10.8091
 86Q  N1   N  N     0  -0.283  25.2115  29.0623   9.8581
 86Q  N2   N  N     0  -0.316  26.2000  29.8981  10.0546
 86Q  C3   C  CR6   0   0.430  26.3578  30.4696  11.2464
 86Q  N3   N  NH2   0  -0.835  27.4318  31.2854  11.4028
 86Q  H1   H  HCR6  0   0.275  25.6142  30.6848  13.2695
 86Q  H2   H  H     0   0.273  24.0097  28.3550  13.9075
 86Q  H3   H  H     0   0.263  21.3776  29.0154  12.6873
 86Q  H4   H  HCR6  0   0.249  20.4564  26.4836  11.8061
 86Q  H5   H  HCR6  0   0.253  20.4462  25.2997   9.6440
 86Q  H6   H  HCR6  0   0.252  22.2699  25.7132   8.0078
 86Q  H7   H  HCR6  0   0.247  24.0640  27.3045   8.5551
 86Q  H8   H  HNH2  0   0.386  27.8766  31.6151  10.5614
 86Q  H9   H  HNH2  0   0.396  27.4152  31.9509  12.1576
 86Q  H10  H  H     0   0.268  23.2249  29.8958  13.7260
 86Q  H11  H  H     0   0.260  21.8972  27.5699  13.4998

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
 86Q  C9   C10  aromatic  1.382  0.020  1.382
 86Q  C9   C8   aromatic  1.391  0.020  1.391
 86Q  C10  C12  aromatic  1.399  0.020  1.399
 86Q  C8   C7   aromatic  1.384  0.020  1.384
 86Q  N1   N2   aromatic  1.309  0.020  1.309
 86Q  N1   C13  aromatic  1.319  0.020  1.319
 86Q  N2   C3   aromatic  1.331  0.020  1.331
 86Q  C12  C13  aromatic  1.471  0.020  1.471
 86Q  C12  C11  aromatic  1.397  0.020  1.397
 86Q  C13  C14  aromatic  1.409  0.020  1.409
 86Q  C7   C11  aromatic  1.394  0.020  1.394
 86Q  C3   N3   single    1.358  0.020  1.358
 86Q  C3   C4   aromatic  1.405  0.020  1.405
 86Q  C11  C6   single    1.506  0.020  1.506
 86Q  C14  C4   aromatic  1.368  0.020  1.368
 86Q  C14  C5   single    1.498  0.020  1.498
 86Q  C6   C5   single    1.532  0.020  1.532
 86Q  C4   H1   single    0.930  0.020  1.080
 86Q  C5   H2   single    0.970  0.020  1.090
 86Q  C6   H3   single    0.970  0.020  1.090
 86Q  C7   H4   single    0.930  0.020  1.080
 86Q  C8   H5   single    0.930  0.020  1.080
 86Q  C9   H6   single    0.930  0.020  1.080
 86Q  C10  H7   single    0.930  0.020  1.080
 86Q  N3   H8   single    0.890  0.020  1.040
 86Q  N3   H9   single    0.890  0.020  1.040
 86Q  C5   H10  single    0.970  0.020  1.090
 86Q  C6   H11  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
 86Q  H1   C4   C3   120.41  3.000
 86Q  H1   C4   C14  121.14  3.000
 86Q  C3   C4   C14  118.45  3.000
 86Q  C13  C14  C5   121.75  3.000
 86Q  C5   C14  C4   121.41  3.000
 86Q  C13  C14  C4   116.82  3.000
 86Q  H10  C5   H2   105.51  3.000
 86Q  H10  C5   C6   109.25  3.000
 86Q  H2   C5   C6   110.04  3.000
 86Q  H10  C5   C14  108.23  3.000
 86Q  H2   C5   C14  107.82  3.000
 86Q  C6   C5   C14  115.50  3.000
 86Q  H11  C6   H3   105.42  3.000
 86Q  H11  C6   C11  108.24  3.000
 86Q  H3   C6   C11  108.39  3.000
 86Q  H11  C6   C5   108.52  3.000
 86Q  H3   C6   C5   109.70  3.000
 86Q  C11  C6   C5   116.04  3.000
 86Q  C12  C11  C7   119.04  3.000
 86Q  C7   C11  C6   118.81  3.000
 86Q  C12  C11  C6   122.12  3.000
 86Q  H4   C7   C8   119.77  3.000
 86Q  H4   C7   C11  118.91  3.000
 86Q  C8   C7   C11  121.33  3.000
 86Q  H5   C8   C9   120.40  3.000
 86Q  H5   C8   C7   120.08  3.000
 86Q  C9   C8   C7   119.53  3.000
 86Q  H6   C9   C10  119.91  3.000
 86Q  H6   C9   C8   120.30  3.000
 86Q  C10  C9   C8   119.78  3.000
 86Q  H7   C10  C12  119.25  3.000
 86Q  H7   C10  C9   119.82  3.000
 86Q  C12  C10  C9   120.93  3.000
 86Q  C13  C12  C10  120.85  3.000
 86Q  C13  C12  C11  119.76  3.000
 86Q  C10  C12  C11  119.39  3.000
 86Q  N1   C13  C12  117.78  3.000
 86Q  C12  C13  C14  120.79  3.000
 86Q  N1   C13  C14  121.43  3.000
 86Q  N2   N1   C13  122.06  3.000
 86Q  C3   N2   N1   119.86  3.000
 86Q  N3   C3   N2   117.06  3.000
 86Q  N3   C3   C4   121.53  3.000
 86Q  N2   C3   C4   121.38  3.000
 86Q  H9   N3   H8   114.67  3.000
 86Q  H9   N3   C3   118.07  3.000
 86Q  H8   N3   C3   116.73  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
 86Q  CONST_01  N1   N2   C3   C4      0.00   0.0  0
 86Q  CONST_02  N1   C13  C14  C4      0.00   0.0  0
 86Q  CONST_03  C12  C13  C14  C4    180.00   0.0  0
 86Q  CONST_04  N2   N1   C13  C14     0.00   0.0  0
 86Q  CONST_05  C10  C12  C13  C14   180.00   0.0  0
 86Q  CONST_06  C11  C12  C13  C14     0.00   0.0  0
 86Q  CONST_07  N2   C3   C4   C14     0.00   0.0  0
 86Q  CONST_09  C9   C10  C12  C11     0.00   0.0  0
 86Q  CONST_10  N1   C13  C12  C11   180.00   0.0  0
 86Q  CONST_11  C9   C8   C7   C11     0.00   0.0  0
 86Q  CONST_12  C10  C9   C8   C7      0.00   0.0  0
 86Q  CONST_13  C10  C12  C11  C7      0.00   0.0  0
 86Q  CONST_14  C13  C12  C11  C7    180.00   0.0  0
 86Q  CONST_15  C12  C10  C9   C8      0.00   0.0  0
 86Q  CONST_16  C12  C11  C7   C8      0.00   0.0  0
 86Q  CONST_17  C13  C12  C10  C9    180.00   0.0  0
 86Q  CONST_18  N1   C13  C12  C10     0.00   0.0  0
 86Q  CONST_19  N2   N1   C13  C12   180.00   0.0  0
 86Q  CONST_20  C3   N2   N1   C13     0.00   0.0  0
 86Q  CONST_21  C3   C4   C14  C13     0.00   0.0  0
 86Q  CONST_22  N3   C3   C4   C14   180.00   0.0  0
 86Q  CONST_23  N3   C3   N2   N1    180.00   0.0  0
 86Q  CONST_24  H1   C4   C14  C5      0.00   0.0  0
 86Q  CONST_25  H4   C7   C11  C6      0.00   0.0  0
 86Q  CONST_26  H7   C10  C12  C11   180.00   0.0  0
 86Q  CONST_27  H5   C8   C7   C11   180.00   0.0  0
 86Q  CONST_28  H6   C9   C8   C7    180.00   0.0  0
 86Q  CONST_29  H7   C10  C9   C8    180.00   0.0  0
 86Q  CONST_30  H4   C7   C8   C9    180.00   0.0  0
 86Q  CONST_31  H5   C8   C9   C10   180.00   0.0  0
 86Q  CONST_32  H6   C9   C10  C12   180.00   0.0  0
 86Q  CONST_33  H4   C7   C11  C12   180.00   0.0  0
 86Q  CONST_34  H7   C10  C12  C13     0.00   0.0  0
 86Q  CONST_35  H1   C4   C14  C13   180.00   0.0  0
 86Q  CONST_36  H1   C4   C3   N2    180.00   0.0  0
 86Q  Var_01    C6   C5   C14  C4    165.50  30.0  1
 86Q  Var_02    C12  C11  C6   C5    -16.70  30.0  1
 86Q  Var_03    C7   C11  C6   C5    165.14  30.0  1
 86Q  Var_04    C13  C14  C5   C6    -16.32  30.0  1
 86Q  Var_05    H2   C5   C14  C4    -70.98  30.0  1
 86Q  Var_06    H10  C5   C14  C4     42.70  30.0  1
 86Q  Var_07    H3   C6   C5   C14   -99.83  30.0  1
 86Q  Var_08    H11  C6   C5   C14   145.47  30.0  1
 86Q  Var_09    H2   C5   C6   C11   -98.95  30.0  1
 86Q  Var_10    H10  C5   C6   C11   145.66  30.0  1
 86Q  Var_11    H3   C6   C11  C7    -70.95  30.0  1
 86Q  Var_12    H11  C6   C11  C7     42.92  30.0  1
 86Q  Var_13    H3   C6   C11  C12   107.21  30.0  1
 86Q  Var_14    H11  C6   C11  C12  -138.93  30.0  1
 86Q  Var_15    H2   C5   C14  C13   107.20  30.0  1
 86Q  Var_16    H10  C5   C14  C13  -139.12  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
 86Q  plan-1  C6   0.020
 86Q  plan-1  C11  0.020
 86Q  plan-1  C7   0.020
 86Q  plan-1  C8   0.020
 86Q  plan-1  C9   0.020
 86Q  plan-1  C10  0.020
 86Q  plan-1  C12  0.020
 86Q  plan-1  C13  0.020
 86Q  plan-1  H4   0.020
 86Q  plan-1  H5   0.020
 86Q  plan-1  H6   0.020
 86Q  plan-1  H7   0.020
 86Q  plan-2  C3   0.020
 86Q  plan-2  N3   0.020
 86Q  plan-2  H8   0.020
 86Q  plan-2  H9   0.020
 86Q  plan-3  C4   0.020
 86Q  plan-3  C14  0.020
 86Q  plan-3  C5   0.020
 86Q  plan-3  C12  0.020
 86Q  plan-3  C13  0.020
 86Q  plan-3  N1   0.020
 86Q  plan-3  N2   0.020
 86Q  plan-3  C3   0.020
 86Q  plan-3  N3   0.020
 86Q  plan-3  H1   0.020

