# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 18:29:04 2020
#   Inital geometry file: a 71 line input string
#   Ligand name: N-(quinolin-3-yl)propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)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
 4JS  4JS  N-(quinolin-3-yl)propanamide  ligand  27  15  .  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_4JS
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
 4JS  N1   N  N     0  -0.416  -1.4763   1.8491   0.0807
 4JS  C11  C  CR16  0  -0.268  -0.1507  -0.6183  -0.0121
 4JS  C5   C  CR66  0   0.190  -2.1957   0.7004   0.0551
 4JS  C4   C  CR16  0  -0.157  -0.1805   1.7731   0.0631
 4JS  C3   C  CR6   0   0.298   0.5582   0.5568   0.0167
 4JS  C6   C  CR16  0  -0.287  -3.6053   0.7727   0.0764
 4JS  C1   C  CH2   0  -0.587   4.3052   0.2337   0.0356
 4JS  C2   C  C     0   0.553   2.8879  -0.2959   0.0330
 4JS  C9   C  CR16  0  -0.318  -2.3598  -1.7299  -0.0203
 4JS  C8   C  CR16  0  -0.253  -3.7252  -1.6349   0.0006
 4JS  C7   C  CR16  0  -0.266  -4.3542  -0.3732   0.0500
 4JS  O    O  O     0  -0.461   2.6169  -1.4809   0.0579
 4JS  C    C  CH3   0  -0.659   5.3592  -0.8573   0.0339
 4JS  N    N  NH1   0  -0.750   1.9418   0.6855   0.0036
 4JS  C10  C  CR66  0   0.106  -1.5617  -0.5633   0.0074
 4JS  H1   H  HCR6  0   0.288   0.3378  -1.5790  -0.0514
 4JS  H2   H  HCR6  0   0.276   0.3658   2.7135   0.0862
 4JS  H3   H  HCR6  0   0.261  -4.0737   1.7480   0.1147
 4JS  H4   H  HCH2  0   0.273   4.4293   0.8888  -0.8316
 4JS  H5   H  HCH2  0   0.275   4.4251   0.8812   0.9093
 4JS  H6   H  HCR6  0   0.260  -1.8765  -2.6986  -0.0590
 4JS  H7   H  HCR6  0   0.263  -4.3310  -2.5312  -0.0210
 4JS  H8   H  HCR6  0   0.262  -5.4344  -0.3152   0.0667
 4JS  H9   H  HCH3  0   0.237   6.3525  -0.4102   0.0394
 4JS  H10  H  HCH3  0   0.231   5.2789  -1.4968   0.9119
 4JS  H11  H  HCH3  0   0.231   5.2849  -1.4881  -0.8509
 4JS  H12  H  HNH1  0   0.419   2.2858   1.6349  -0.0121

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
 4JS  C    C1   single    1.517  0.020  1.517
 4JS  C1   C2   single    1.513  0.020  1.513
 4JS  C2   N    single    1.364  0.020  1.364
 4JS  C2   O    double    1.216  0.020  1.216
 4JS  N    C3   single    1.390  0.020  1.390
 4JS  C3   C11  aromatic  1.373  0.020  1.373
 4JS  C3   C4   aromatic  1.424  0.020  1.424
 4JS  C11  C10  aromatic  1.412  0.020  1.412
 4JS  C4   N1   aromatic  1.298  0.020  1.298
 4JS  C10  C9   aromatic  1.414  0.020  1.414
 4JS  C10  C5   aromatic  1.415  0.020  1.415
 4JS  C9   C8   aromatic  1.369  0.020  1.369
 4JS  N1   C5   aromatic  1.356  0.020  1.356
 4JS  C5   C6   aromatic  1.412  0.020  1.412
 4JS  C8   C7   aromatic  1.411  0.020  1.411
 4JS  C6   C7   aromatic  1.369  0.020  1.369
 4JS  C11  H1   single    0.930  0.020  1.080
 4JS  C4   H2   single    0.930  0.020  1.080
 4JS  C6   H3   single    0.930  0.020  1.080
 4JS  C1   H4   single    0.970  0.020  1.090
 4JS  C1   H5   single    0.970  0.020  1.090
 4JS  C9   H6   single    0.930  0.020  1.080
 4JS  C8   H7   single    0.930  0.020  1.080
 4JS  C7   H8   single    0.930  0.020  1.080
 4JS  C    H9   single    0.970  0.020  1.090
 4JS  C    H10  single    0.970  0.020  1.090
 4JS  C    H11  single    0.970  0.020  1.090
 4JS  N    H12  single    0.860  0.020  1.020

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
 4JS  C4   N1   C5   118.68  3.000
 4JS  H1   C11  C10  119.19  3.000
 4JS  H1   C11  C3   121.96  3.000
 4JS  C10  C11  C3   118.85  3.000
 4JS  C10  C5   C6   119.59  3.000
 4JS  C6   C5   N1   119.09  3.000
 4JS  C10  C5   N1   121.32  3.000
 4JS  H2   C4   C3   118.60  3.000
 4JS  H2   C4   N1   116.77  3.000
 4JS  C3   C4   N1   124.63  3.000
 4JS  N    C3   C4   115.96  3.000
 4JS  C4   C3   C11  117.65  3.000
 4JS  N    C3   C11  126.39  3.000
 4JS  H3   C6   C7   121.20  3.000
 4JS  H3   C6   C5   118.60  3.000
 4JS  C7   C6   C5   120.20  3.000
 4JS  H5   C1   H4   105.44  3.000
 4JS  H5   C1   C    110.51  3.000
 4JS  H4   C1   C    110.55  3.000
 4JS  H5   C1   C2   108.13  3.000
 4JS  H4   C1   C2   108.33  3.000
 4JS  C    C1   C2   113.52  3.000
 4JS  N    C2   O    123.17  3.000
 4JS  O    C2   C1   123.37  3.000
 4JS  N    C2   C1   113.46  3.000
 4JS  H6   C9   C10  119.13  3.000
 4JS  H6   C9   C8   120.50  3.000
 4JS  C10  C9   C8   120.37  3.000
 4JS  H7   C8   C7   119.47  3.000
 4JS  H7   C8   C9   120.05  3.000
 4JS  C7   C8   C9   120.49  3.000
 4JS  H8   C7   C8   119.59  3.000
 4JS  H8   C7   C6   120.06  3.000
 4JS  C8   C7   C6   120.35  3.000
 4JS  H11  C    H10  108.04  3.000
 4JS  H11  C    H9   107.70  3.000
 4JS  H10  C    H9   107.71  3.000
 4JS  H11  C    C1   111.72  3.000
 4JS  H10  C    C1   111.72  3.000
 4JS  H9   C    C1   109.78  3.000
 4JS  H12  N    C2   116.14  3.000
 4JS  H12  N    C3   115.24  3.000
 4JS  C2   N    C3   128.61  3.000
 4JS  C9   C10  C5   119.00  3.000
 4JS  C5   C10  C11  118.88  3.000
 4JS  C9   C10  C11  122.12  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
 4JS  CONST_01  C11  C3   C4   N1      0.00   0.0  0
 4JS  CONST_02  C11  C10  C5   N1      0.00   0.0  0
 4JS  CONST_03  C9   C10  C5   N1    180.00   0.0  0
 4JS  CONST_04  C7   C6   C5   N1    180.00   0.0  0
 4JS  CONST_05  C8   C9   C10  C11   180.00   0.0  0
 4JS  CONST_06  C6   C5   C10  C11   180.00   0.0  0
 4JS  CONST_07  C3   C11  C10  C5      0.00   0.0  0
 4JS  CONST_08  C8   C9   C10  C5      0.00   0.0  0
 4JS  CONST_09  C3   C4   N1   C5      0.00   0.0  0
 4JS  CONST_10  C8   C7   C6   C5      0.00   0.0  0
 4JS  CONST_11  C10  C11  C3   C4      0.00   0.0  0
 4JS  CONST_12  C10  C5   N1   C4      0.00   0.0  0
 4JS  CONST_13  C6   C5   N1   C4    180.00   0.0  0
 4JS  CONST_14  C9   C10  C11  C3    180.00   0.0  0
 4JS  CONST_15  C9   C10  C5   C6      0.00   0.0  0
 4JS  CONST_16  C9   C8   C7   C6      0.00   0.0  0
 4JS  CONST_17  C10  C9   C8   C7      0.00   0.0  0
 4JS  CONST_18  C10  C5   C6   C7      0.00   0.0  0
 4JS  CONST_19  N    C3   C4   N1    180.00   0.0  0
 4JS  CONST_20  C10  C11  C3   N     180.00   0.0  0
 4JS  CONST_21  H3   C6   C5   N1      0.00   0.0  0
 4JS  CONST_22  H2   C4   C3   C11   180.00   0.0  0
 4JS  CONST_23  H6   C9   C10  C11     0.00   0.0  0
 4JS  CONST_24  H1   C11  C10  C5    180.00   0.0  0
 4JS  CONST_25  H8   C7   C6   C5    180.00   0.0  0
 4JS  CONST_26  H7   C8   C7   C6    180.00   0.0  0
 4JS  CONST_27  C2   N    C3   C11     0.00   0.0  0
 4JS  CONST_28  C2   N    C3   C4    180.00   0.0  0
 4JS  CONST_29  H12  N    C3   C11   180.00   0.0  0
 4JS  CONST_30  C1   C2   N    C3    180.00   0.0  0
 4JS  CONST_31  O    C2   N    C3      0.00   0.0  0
 4JS  Var_01    C    C1   C2   O       1.59  30.0  2
 4JS  Var_02    H9   C    C1   C2   -179.81  30.0  3

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
 4JS  plan-1  N1   0.020
 4JS  plan-1  C11  0.020
 4JS  plan-1  C5   0.020
 4JS  plan-1  C4   0.020
 4JS  plan-1  C3   0.020
 4JS  plan-1  C6   0.020
 4JS  plan-1  C9   0.020
 4JS  plan-1  C8   0.020
 4JS  plan-1  C7   0.020
 4JS  plan-1  N    0.020
 4JS  plan-1  C10  0.020
 4JS  plan-1  H1   0.020
 4JS  plan-1  H2   0.020
 4JS  plan-1  H3   0.020
 4JS  plan-1  H6   0.020
 4JS  plan-1  H7   0.020
 4JS  plan-1  H8   0.020
 4JS  plan-2  C3   0.020
 4JS  plan-2  C1   0.020
 4JS  plan-2  C2   0.020
 4JS  plan-2  O    0.020
 4JS  plan-2  N    0.020
 4JS  plan-2  H12  0.020

