# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:14:40 2022
#   Inital geometry file: a 52 line input string
#   Ligand name: quinolin-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2ccccc2n1
#
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
 2AQ  2AQ  'quinolin-2-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_2AQ
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
 2AQ  N1    N  NH2   0  -0.835  -6.0014   2.8556  -1.5376
 2AQ  C2    C  CR6   0   0.439  -4.6684   2.9786  -1.3265
 2AQ  C3    C  CR16  0  -0.376  -4.0455   4.2475  -1.5521
 2AQ  C4    C  CR16  0  -0.179  -2.7047   4.3560  -1.3822
 2AQ  C5    C  CR66  0   0.054  -1.9446   3.2230  -0.9910
 2AQ  C6    C  CR16  0  -0.316  -0.5497   3.2611  -0.8026
 2AQ  C7    C  CR16  0  -0.270   0.1333   2.1326  -0.4250
 2AQ  C8    C  CR16  0  -0.259  -0.5675   0.9290  -0.2232
 2AQ  C9    C  CR16  0  -0.307  -1.9270   0.8677  -0.3997
 2AQ  C10   C  CR66  0   0.212  -2.6541   2.0141  -0.7901
 2AQ  N11   N  N     0  -0.505  -3.9945   1.9147  -0.9565
 2AQ  HN11  H  HNH2  0   0.387  -6.4599   2.0343  -1.1804
 2AQ  HN12  H  HNH2  0   0.397  -6.5685   3.6843  -1.5837
 2AQ  H3    H  HCR6  0   0.273  -4.6441   5.0982  -1.8515
 2AQ  H4    H  HCR6  0   0.268  -2.2070   5.3044  -1.5457
 2AQ  H6    H  HCR6  0   0.256  -0.0225   4.1945  -0.9623
 2AQ  H7    H  HCR6  0   0.255   1.2053   2.1638  -0.2833
 2AQ  H8    H  HCR6  0   0.257  -0.0260   0.0403   0.0750
 2AQ  H9    H  HCR6  0   0.251  -2.4652  -0.0589  -0.2431

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
 2AQ  N1   C2    single    1.355  0.020  1.355
 2AQ  N1   HN11  single    0.890  0.020  1.040
 2AQ  N1   HN12  single    0.890  0.020  1.040
 2AQ  C2   N11   aromatic  1.313  0.020  1.313
 2AQ  C2   C3    aromatic  1.431  0.020  1.431
 2AQ  C3   C4    aromatic  1.356  0.020  1.356
 2AQ  C3   H3    single    0.930  0.020  1.080
 2AQ  C4   C5    aromatic  1.419  0.020  1.419
 2AQ  C4   H4    single    0.930  0.020  1.080
 2AQ  C5   C10   aromatic  1.416  0.020  1.416
 2AQ  C5   C6    aromatic  1.408  0.020  1.408
 2AQ  C6   C7    aromatic  1.372  0.020  1.372
 2AQ  C6   H6    single    0.930  0.020  1.080
 2AQ  C7   C8    aromatic  1.407  0.020  1.407
 2AQ  C7   H7    single    0.930  0.020  1.080
 2AQ  C8   C9    aromatic  1.372  0.020  1.372
 2AQ  C8   H8    single    0.930  0.020  1.080
 2AQ  C9   C10   aromatic  1.412  0.020  1.412
 2AQ  C9   H9    single    0.930  0.020  1.080
 2AQ  C10  N11   aromatic  1.354  0.020  1.354

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
 2AQ  HN12  N1   HN11  115.60  3.000
 2AQ  HN12  N1   C2    119.16  3.000
 2AQ  HN11  N1   C2    117.84  3.000
 2AQ  N11   C2   C3    122.65  3.000
 2AQ  C3    C2   N1    118.94  3.000
 2AQ  N11   C2   N1    118.38  3.000
 2AQ  H3    C3   C4    121.24  3.000
 2AQ  H3    C3   C2    119.97  3.000
 2AQ  C4    C3   C2    118.78  3.000
 2AQ  H4    C4   C5    119.63  3.000
 2AQ  H4    C4   C3    120.36  3.000
 2AQ  C5    C4   C3    120.01  3.000
 2AQ  C10   C5   C6    120.03  3.000
 2AQ  C6    C5   C4    123.08  3.000
 2AQ  C10   C5   C4    116.89  3.000
 2AQ  H6    C6   C7    120.45  3.000
 2AQ  H6    C6   C5    119.04  3.000
 2AQ  C7    C6   C5    120.51  3.000
 2AQ  H7    C7   C8    119.96  3.000
 2AQ  H7    C7   C6    120.37  3.000
 2AQ  C8    C7   C6    119.67  3.000
 2AQ  H8    C8   C9    119.62  3.000
 2AQ  H8    C8   C7    119.51  3.000
 2AQ  C9    C8   C7    120.87  3.000
 2AQ  H9    C9   C10   118.59  3.000
 2AQ  H9    C9   C8    120.79  3.000
 2AQ  C10   C9   C8    120.61  3.000
 2AQ  N11   C10  C9    118.94  3.000
 2AQ  N11   C10  C5    122.76  3.000
 2AQ  C9    C10  C5    118.30  3.000
 2AQ  C10   N11  C2    118.90  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
 2AQ  CONST_01  C5    C10  N11  C2    0.00  0.0  0
 2AQ  CONST_02  C9    C10  N11  C2  180.00  0.0  0
 2AQ  CONST_03  C5    C4   C3   C2    0.00  0.0  0
 2AQ  CONST_04  C10   N11  C2   C3    0.00  0.0  0
 2AQ  CONST_05  C10   C5   C4   C3    0.00  0.0  0
 2AQ  CONST_06  C6    C5   C4   C3  180.00  0.0  0
 2AQ  CONST_07  N11   C2   C3   C4    0.00  0.0  0
 2AQ  CONST_08  C9    C10  C5   C4  180.00  0.0  0
 2AQ  CONST_09  N11   C10  C5   C4    0.00  0.0  0
 2AQ  CONST_10  C7    C6   C5   C4  180.00  0.0  0
 2AQ  CONST_11  C8    C9   C10  C5    0.00  0.0  0
 2AQ  CONST_12  C8    C7   C6   C5    0.00  0.0  0
 2AQ  CONST_13  C9    C10  C5   C6    0.00  0.0  0
 2AQ  CONST_14  N11   C10  C5   C6  180.00  0.0  0
 2AQ  CONST_15  C9    C8   C7   C6    0.00  0.0  0
 2AQ  CONST_16  C10   C5   C6   C7    0.00  0.0  0
 2AQ  CONST_17  C10   C9   C8   C7    0.00  0.0  0
 2AQ  CONST_18  N11   C10  C9   C8  180.00  0.0  0
 2AQ  CONST_19  C10   N11  C2   N1  180.00  0.0  0
 2AQ  CONST_20  C4    C3   C2   N1  180.00  0.0  0
 2AQ  CONST_21  H4    C4   C3   C2  180.00  0.0  0
 2AQ  CONST_22  H6    C6   C5   C4    0.00  0.0  0
 2AQ  CONST_23  H3    C3   C4   C5  180.00  0.0  0
 2AQ  CONST_24  H9    C9   C10  C5  180.00  0.0  0
 2AQ  CONST_25  H7    C7   C6   C5  180.00  0.0  0
 2AQ  CONST_26  H8    C8   C7   C6  180.00  0.0  0
 2AQ  CONST_27  HN11  N1   C2   C3  180.00  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
 2AQ  plan-1  N1    0.020
 2AQ  plan-1  C2    0.020
 2AQ  plan-1  C3    0.020
 2AQ  plan-1  C4    0.020
 2AQ  plan-1  C5    0.020
 2AQ  plan-1  C6    0.020
 2AQ  plan-1  C7    0.020
 2AQ  plan-1  C8    0.020
 2AQ  plan-1  C9    0.020
 2AQ  plan-1  C10   0.020
 2AQ  plan-1  N11   0.020
 2AQ  plan-1  H3    0.020
 2AQ  plan-1  H4    0.020
 2AQ  plan-1  H6    0.020
 2AQ  plan-1  H7    0.020
 2AQ  plan-1  H8    0.020
 2AQ  plan-1  H9    0.020
 2AQ  plan-2  N1    0.020
 2AQ  plan-2  C2    0.020
 2AQ  plan-2  HN11  0.020
 2AQ  plan-2  HN12  0.020

