# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 13:26:51 2020
#   Inital geometry file: a 52 line input string
#   Ligand name: quinolin-3-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1cnc2ccccc2c1
#
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
 4FS  4FS  'quinolin-3-amine         '  ligand  19  11  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_4FS
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
 4FS  C1  C  CR16  0  -0.147   1.7471   1.1209   0.0562
 4FS  C5  C  CR16  0  -0.254  -2.6902  -1.0126  -0.0160
 4FS  C3  C  CR16  0  -0.287  -1.8216   1.2344  -0.0311
 4FS  C6  C  CR16  0  -0.326  -1.4241  -1.5319   0.0242
 4FS  C   C  CR6   0   0.249   2.0757  -0.2669   0.0916
 4FS  C8  C  CR16  0  -0.285   1.0266  -1.1569   0.0766
 4FS  C7  C  CR66  0   0.098  -0.2974  -0.6762   0.0391
 4FS  C2  C  CR66  0   0.179  -0.5056   0.7248   0.0092
 4FS  N1  N  N     0  -0.418   0.5367   1.5921   0.0159
 4FS  C4  C  CR16  0  -0.275  -2.8945   0.3833  -0.0425
 4FS  H1  H  HCR6  0   0.266   2.5576   1.8456   0.0629
 4FS  H2  H  HCR6  0   0.258  -3.5441  -1.6774  -0.0299
 4FS  H3  H  HCR6  0   0.255  -1.9580   2.3085  -0.0521
 4FS  H4  H  HCR6  0   0.255  -1.2723  -2.6045   0.0432
 4FS  H5  H  HNH2  0   0.385   4.0685   0.0136  -0.1671
 4FS  H6  H  HNH2  0   0.386   3.6051  -1.5909  -0.0758
 4FS  H7  H  HCR6  0   0.266   1.2053  -2.2263   0.0947
 4FS  H8  H  HCR6  0   0.256  -3.9019   0.7772  -0.0715
 4FS  N   N  NH2   0  -0.861   3.3915  -0.6425   0.1879

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
 4FS  N1  C1  aromatic  1.300  0.020  1.300
 4FS  N1  C2  aromatic  1.356  0.020  1.356
 4FS  C3  C2  aromatic  1.412  0.020  1.412
 4FS  C3  C4  aromatic  1.370  0.020  1.370
 4FS  C1  C   aromatic  1.427  0.020  1.427
 4FS  C2  C7  aromatic  1.417  0.020  1.417
 4FS  C4  C5  aromatic  1.411  0.020  1.411
 4FS  C   N   single    1.372  0.020  1.372
 4FS  C   C8  aromatic  1.376  0.020  1.376
 4FS  C7  C8  aromatic  1.409  0.020  1.409
 4FS  C7  C6  aromatic  1.415  0.020  1.415
 4FS  C5  C6  aromatic  1.369  0.020  1.369
 4FS  C1  H1  single    0.930  0.020  1.080
 4FS  C5  H2  single    0.930  0.020  1.080
 4FS  C3  H3  single    0.930  0.020  1.080
 4FS  C6  H4  single    0.930  0.020  1.080
 4FS  N   H5  single    0.890  0.020  1.040
 4FS  N   H6  single    0.890  0.020  1.040
 4FS  C8  H7  single    0.930  0.020  1.080
 4FS  C4  H8  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
 4FS  H1  C1  N1  116.92  3.000
 4FS  H1  C1  C   118.46  3.000
 4FS  N1  C1  C   124.62  3.000
 4FS  H2  C5  C4  119.55  3.000
 4FS  H2  C5  C6  119.81  3.000
 4FS  C4  C5  C6  120.64  3.000
 4FS  H3  C3  C4  121.17  3.000
 4FS  H3  C3  C2  118.42  3.000
 4FS  C4  C3  C2  120.41  3.000
 4FS  H4  C6  C7  119.14  3.000
 4FS  H4  C6  C5  120.37  3.000
 4FS  C7  C6  C5  120.49  3.000
 4FS  C8  C   N   123.72  3.000
 4FS  C8  C   C1  116.96  3.000
 4FS  N   C   C1  119.28  3.000
 4FS  H7  C8  C7  119.46  3.000
 4FS  H7  C8  C   120.80  3.000
 4FS  C7  C8  C   119.74  3.000
 4FS  C2  C7  C8  118.43  3.000
 4FS  C8  C7  C6  122.83  3.000
 4FS  C2  C7  C6  118.74  3.000
 4FS  N1  C2  C7  121.30  3.000
 4FS  C7  C2  C3  119.64  3.000
 4FS  N1  C2  C3  119.06  3.000
 4FS  C2  N1  C1  118.96  3.000
 4FS  H8  C4  C3  120.22  3.000
 4FS  H8  C4  C5  119.70  3.000
 4FS  C3  C4  C5  120.08  3.000
 4FS  H6  N   H5  112.24  3.000
 4FS  H6  N   C   116.29  3.000
 4FS  H5  N   C   116.20  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
 4FS  CONST_01  C3  C2  N1  C1  180.00  0.0  0
 4FS  CONST_02  C7  C2  N1  C1    0.00  0.0  0
 4FS  CONST_03  C7  C8  C   C1    0.00  0.0  0
 4FS  CONST_04  C2  C3  C4  C5    0.00  0.0  0
 4FS  CONST_05  C2  C7  C6  C5    0.00  0.0  0
 4FS  CONST_06  C8  C7  C6  C5  180.00  0.0  0
 4FS  CONST_07  C8  C7  C2  C3  180.00  0.0  0
 4FS  CONST_08  C6  C7  C2  C3    0.00  0.0  0
 4FS  CONST_09  C6  C5  C4  C3    0.00  0.0  0
 4FS  CONST_10  N1  C2  C7  C6  180.00  0.0  0
 4FS  CONST_11  C   C8  C7  C6  180.00  0.0  0
 4FS  CONST_12  C2  N1  C1  C     0.00  0.0  0
 4FS  CONST_13  C2  C7  C8  C     0.00  0.0  0
 4FS  CONST_14  N1  C1  C   C8    0.00  0.0  0
 4FS  CONST_15  N1  C2  C7  C8    0.00  0.0  0
 4FS  CONST_16  C4  C3  C2  C7    0.00  0.0  0
 4FS  CONST_17  C4  C5  C6  C7    0.00  0.0  0
 4FS  CONST_18  C4  C3  C2  N1  180.00  0.0  0
 4FS  CONST_19  N1  C1  C   N   180.00  0.0  0
 4FS  CONST_20  C7  C8  C   N   180.00  0.0  0
 4FS  CONST_21  H7  C8  C   C1  180.00  0.0  0
 4FS  CONST_22  H3  C3  C4  C5  180.00  0.0  0
 4FS  CONST_23  H2  C5  C4  C3  180.00  0.0  0
 4FS  CONST_24  H8  C4  C5  C6  180.00  0.0  0
 4FS  CONST_25  H1  C1  C   C8  180.00  0.0  0
 4FS  CONST_26  H4  C6  C7  C8    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
 4FS  plan-1  C1  0.020
 4FS  plan-1  C5  0.020
 4FS  plan-1  C3  0.020
 4FS  plan-1  C6  0.020
 4FS  plan-1  C   0.020
 4FS  plan-1  C8  0.020
 4FS  plan-1  C7  0.020
 4FS  plan-1  C2  0.020
 4FS  plan-1  N1  0.020
 4FS  plan-1  C4  0.020
 4FS  plan-1  H1  0.020
 4FS  plan-1  H2  0.020
 4FS  plan-1  H3  0.020
 4FS  plan-1  H4  0.020
 4FS  plan-1  H7  0.020
 4FS  plan-1  H8  0.020
 4FS  plan-1  N   0.020
 4FS  plan-2  C   0.020
 4FS  plan-2  H5  0.020
 4FS  plan-2  H6  0.020
 4FS  plan-2  N   0.020

