# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:08:43 2022
#   Inital geometry file: a 52 line input string
#   Ligand name: isoquinolin-1-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nccc2ccccc12
#
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
 1SQ  1SQ  'isoquinolin-1-amine      '  ligand  19  11  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1SQ
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
 1SQ  N1    N  NH2   0  -0.830  -2.9386  1.8717   3.5144
 1SQ  C2    C  CR6   0   0.414  -1.6441  2.2201   3.7370
 1SQ  N3    N  N     0  -0.468  -1.3945  2.9636   4.7907
 1SQ  C4    C  CR16  0  -0.073  -0.1275  3.3636   5.0235
 1SQ  C5    C  CR16  0  -0.420   0.9381  3.0359   4.2417
 1SQ  C6    C  CR66  0   0.201   0.7080  2.2373   3.0937
 1SQ  C7    C  CR16  0  -0.311   1.7467  1.8553   2.2168
 1SQ  C8    C  CR16  0  -0.246   1.4798  1.0994   1.1060
 1SQ  C9    C  CR16  0  -0.258   0.1631  0.6963   0.8199
 1SQ  C10   C  CR16  0  -0.295  -0.8628  1.0520   1.6575
 1SQ  C11   C  CR66  0  -0.042  -0.6131  1.8189   2.8140
 1SQ  HN11  H  HNH2  0   0.389  -3.5738  2.0385   4.2779
 1SQ  HN12  H  HNH2  0   0.398  -3.1469  1.0448   2.9821
 1SQ  H4    H  HCR6  0   0.253   0.0101  3.9795   5.9052
 1SQ  H5    H  HCR6  0   0.254   1.9351  3.3779   4.4845
 1SQ  H7    H  HCR6  0   0.258   2.7595  2.1717   2.4339
 1SQ  H8    H  HCR6  0   0.263   2.2839  0.8135   0.4402
 1SQ  H9    H  HCR6  0   0.263  -0.0404  0.1086  -0.0652
 1SQ  H10   H  HCR6  0   0.250  -1.8684  0.7405   1.4069

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
 1SQ  N1   C2    single    1.359  0.020  1.359
 1SQ  N1   HN11  single    0.890  0.020  1.040
 1SQ  N1   HN12  single    0.890  0.020  1.040
 1SQ  C2   N3    aromatic  1.314  0.020  1.314
 1SQ  C2   C11   aromatic  1.441  0.020  1.441
 1SQ  N3   C4    aromatic  1.349  0.020  1.349
 1SQ  C4   C5    aromatic  1.362  0.020  1.362
 1SQ  C4   H4    single    0.930  0.020  1.080
 1SQ  C5   C6    aromatic  1.417  0.020  1.417
 1SQ  C5   H5    single    0.930  0.020  1.080
 1SQ  C6   C11   aromatic  1.414  0.020  1.414
 1SQ  C6   C7    aromatic  1.412  0.020  1.412
 1SQ  C7   C8    aromatic  1.370  0.020  1.370
 1SQ  C7   H7    single    0.930  0.020  1.080
 1SQ  C8   C9    aromatic  1.406  0.020  1.406
 1SQ  C8   H8    single    0.930  0.020  1.080
 1SQ  C9   C10   aromatic  1.371  0.020  1.371
 1SQ  C9   H9    single    0.930  0.020  1.080
 1SQ  C10  C11   aromatic  1.410  0.020  1.410
 1SQ  C10  H10   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
 1SQ  HN12  N1   HN11  114.02  3.000
 1SQ  HN12  N1   C2    119.67  3.000
 1SQ  HN11  N1   C2    115.73  3.000
 1SQ  C11   C2   N3    122.38  3.000
 1SQ  C11   C2   N1    120.36  3.000
 1SQ  N3    C2   N1    117.23  3.000
 1SQ  C4    N3   C2    119.00  3.000
 1SQ  H4    C4   C5    120.28  3.000
 1SQ  H4    C4   N3    115.34  3.000
 1SQ  C5    C4   N3    124.37  3.000
 1SQ  H5    C5   C6    120.64  3.000
 1SQ  H5    C5   C4    121.09  3.000
 1SQ  C6    C5   C4    118.27  3.000
 1SQ  C11   C6   C7    118.98  3.000
 1SQ  C7    C6   C5    122.42  3.000
 1SQ  C11   C6   C5    118.60  3.000
 1SQ  H7    C7   C8    120.39  3.000
 1SQ  H7    C7   C6    118.97  3.000
 1SQ  C8    C7   C6    120.63  3.000
 1SQ  H8    C8   C9    119.64  3.000
 1SQ  H8    C8   C7    119.99  3.000
 1SQ  C9    C8   C7    120.36  3.000
 1SQ  H9    C9   C10   120.00  3.000
 1SQ  H9    C9   C8    119.88  3.000
 1SQ  C10   C9   C8    120.12  3.000
 1SQ  H10   C10  C11   120.74  3.000
 1SQ  H10   C10  C9    118.63  3.000
 1SQ  C11   C10  C9    120.63  3.000
 1SQ  C10   C11  C6    119.26  3.000
 1SQ  C10   C11  C2    123.38  3.000
 1SQ  C6    C11  C2    117.36  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
 1SQ  CONST_01  C5    C4   N3   C2    0.00  0.0  0
 1SQ  CONST_02  C5    C6   C11  C2    0.00  0.0  0
 1SQ  CONST_03  C7    C6   C11  C2  180.00  0.0  0
 1SQ  CONST_04  C9    C10  C11  C2  180.00  0.0  0
 1SQ  CONST_05  C6    C11  C2   N3    0.00  0.0  0
 1SQ  CONST_06  C10   C11  C2   N3  180.00  0.0  0
 1SQ  CONST_07  C6    C5   C4   N3    0.00  0.0  0
 1SQ  CONST_08  C11   C2   N3   C4    0.00  0.0  0
 1SQ  CONST_09  C11   C6   C5   C4    0.00  0.0  0
 1SQ  CONST_10  C7    C6   C5   C4  180.00  0.0  0
 1SQ  CONST_11  C10   C11  C6   C5  180.00  0.0  0
 1SQ  CONST_12  C8    C7   C6   C5  180.00  0.0  0
 1SQ  CONST_13  C9    C10  C11  C6    0.00  0.0  0
 1SQ  CONST_14  C9    C8   C7   C6    0.00  0.0  0
 1SQ  CONST_15  C10   C11  C6   C7    0.00  0.0  0
 1SQ  CONST_16  C10   C9   C8   C7    0.00  0.0  0
 1SQ  CONST_17  C11   C6   C7   C8    0.00  0.0  0
 1SQ  CONST_18  C11   C10  C9   C8    0.00  0.0  0
 1SQ  CONST_19  C4    N3   C2   N1  180.00  0.0  0
 1SQ  CONST_20  C6    C11  C2   N1  180.00  0.0  0
 1SQ  CONST_21  C10   C11  C2   N1    0.00  0.0  0
 1SQ  CONST_22  H4    C4   N3   C2  180.00  0.0  0
 1SQ  CONST_23  H10   C10  C11  C2    0.00  0.0  0
 1SQ  CONST_24  H5    C5   C4   N3  180.00  0.0  0
 1SQ  CONST_25  H7    C7   C6   C5    0.00  0.0  0
 1SQ  CONST_26  H8    C8   C7   C6  180.00  0.0  0
 1SQ  CONST_27  H9    C9   C8   C7  180.00  0.0  0
 1SQ  CONST_28  HN11  N1   C2   N3    0.00  0.0  0

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
 1SQ  plan-1  N1    0.020
 1SQ  plan-1  C2    0.020
 1SQ  plan-1  N3    0.020
 1SQ  plan-1  C4    0.020
 1SQ  plan-1  C5    0.020
 1SQ  plan-1  C6    0.020
 1SQ  plan-1  C7    0.020
 1SQ  plan-1  C8    0.020
 1SQ  plan-1  C9    0.020
 1SQ  plan-1  C10   0.020
 1SQ  plan-1  C11   0.020
 1SQ  plan-1  H4    0.020
 1SQ  plan-1  H5    0.020
 1SQ  plan-1  H7    0.020
 1SQ  plan-1  H8    0.020
 1SQ  plan-1  H9    0.020
 1SQ  plan-1  H10   0.020
 1SQ  plan-2  N1    0.020
 1SQ  plan-2  C2    0.020
 1SQ  plan-2  HN11  0.020
 1SQ  plan-2  HN12  0.020

