# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 22:19:05 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: N-methylquinoline-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)c1cnc2ccccc2c1
#
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
 8RM  8RM  N-methylquinoline-3-carboxamide  ligand  24  14  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8RM
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
 8RM  N1   N  NH1   0  -0.640   3.3220  -0.5063  -0.1419
 8RM  C4   C  CR16  0  -0.199   0.0221   0.9679   0.0557
 8RM  C5   C  CR66  0   0.092  -1.3347   0.5983  -0.0012
 8RM  C6   C  CR16  0  -0.304  -2.3787   1.5415  -0.1384
 8RM  C7   C  CR16  0  -0.254  -3.6796   1.1230  -0.1896
 8RM  C8   C  CR16  0  -0.252  -3.9898  -0.2516  -0.1039
 8RM  C10  C  CR66  0   0.213  -1.6462  -0.7815   0.0857
 8RM  C1   C  CH3   0  -0.516   4.7401  -0.2311  -0.1419
 8RM  C2   C  C     0   0.533   2.4214   0.4131   0.2280
 8RM  C3   C  CR6   0  -0.124   0.9864   0.0013   0.1686
 8RM  C9   C  CR16  0  -0.288  -2.9986  -1.1856   0.0319
 8RM  N2   N  N     0  -0.425  -0.6851  -1.7257   0.2251
 8RM  C11  C  CR16  0  -0.101   0.5618  -1.3469   0.2608
 8RM  O1   O  O     0  -0.489   2.7377   1.5380   0.5935
 8RM  H1   H  HNH1  0   0.412   3.0161  -1.3674  -0.5618
 8RM  H3   H  HCR6  0   0.266  -2.1345   2.5946  -0.2031
 8RM  H4   H  HCR6  0   0.268  -4.4785   1.8445  -0.2955
 8RM  H5   H  HCR6  0   0.268  -5.0248  -0.5649  -0.1461
 8RM  H6   H  HCH3  0   0.253   5.2638  -1.1391  -0.4260
 8RM  H7   H  HCH3  0   0.240   5.0026   0.5559  -0.8505
 8RM  H8   H  HCH3  0   0.244   5.0844   0.0692   0.8471
 8RM  H9   H  HCR6  0   0.265  -3.2270  -2.2414   0.1006
 8RM  H10  H  HCR6  0   0.265   1.2905  -2.1401   0.3959
 8RM  H2   H  HCR6  0   0.274   0.2939   2.0151  -0.0002

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
 8RM  C8   C7   aromatic  1.412  0.020  1.412
 8RM  C8   C9   aromatic  1.369  0.020  1.369
 8RM  C7   C6   aromatic  1.367  0.020  1.367
 8RM  C9   C10  aromatic  1.412  0.020  1.412
 8RM  C6   C5   aromatic  1.414  0.020  1.414
 8RM  C10  C5   aromatic  1.417  0.020  1.417
 8RM  C10  N2   aromatic  1.354  0.020  1.354
 8RM  C5   C4   aromatic  1.407  0.020  1.407
 8RM  N2   C11  aromatic  1.304  0.020  1.304
 8RM  C4   C3   aromatic  1.370  0.020  1.370
 8RM  C11  C3   aromatic  1.416  0.020  1.416
 8RM  C3   C2   single    1.494  0.020  1.494
 8RM  N1   C2   single    1.339  0.020  1.339
 8RM  N1   C1   single    1.445  0.020  1.445
 8RM  C2   O1   double    1.224  0.020  1.224
 8RM  N1   H1   single    0.860  0.020  1.020
 8RM  C4   H2   single    0.930  0.020  1.080
 8RM  C6   H3   single    0.930  0.020  1.080
 8RM  C7   H4   single    0.930  0.020  1.080
 8RM  C8   H5   single    0.930  0.020  1.080
 8RM  C1   H6   single    0.970  0.020  1.090
 8RM  C1   H7   single    0.970  0.020  1.090
 8RM  C1   H8   single    0.970  0.020  1.090
 8RM  C9   H9   single    0.930  0.020  1.080
 8RM  C11  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
 8RM  H1   N1   C2   119.91  3.000
 8RM  H1   N1   C1   117.50  3.000
 8RM  C2   N1   C1   121.97  3.000
 8RM  H2   C4   C3   120.65  3.000
 8RM  H2   C4   C5   119.58  3.000
 8RM  C3   C4   C5   119.77  3.000
 8RM  C10  C5   C6   119.55  3.000
 8RM  C10  C5   C4   117.72  3.000
 8RM  C6   C5   C4   122.73  3.000
 8RM  H3   C6   C7   120.65  3.000
 8RM  H3   C6   C5   119.22  3.000
 8RM  C7   C6   C5   120.13  3.000
 8RM  H4   C7   C8   119.54  3.000
 8RM  H4   C7   C6   120.15  3.000
 8RM  C8   C7   C6   120.31  3.000
 8RM  H5   C8   C9   119.93  3.000
 8RM  H5   C8   C7   119.32  3.000
 8RM  C9   C8   C7   120.75  3.000
 8RM  N2   C10  C9   118.94  3.000
 8RM  N2   C10  C5   121.94  3.000
 8RM  C9   C10  C5   119.12  3.000
 8RM  H8   C1   H7   108.34  3.000
 8RM  H8   C1   H6   108.40  3.000
 8RM  H7   C1   H6   108.49  3.000
 8RM  H8   C1   N1   111.27  3.000
 8RM  H7   C1   N1   111.94  3.000
 8RM  H6   C1   N1   108.31  3.000
 8RM  O1   C2   C3   120.88  3.000
 8RM  O1   C2   N1   122.65  3.000
 8RM  C3   C2   N1   116.47  3.000
 8RM  C11  C3   C2   123.21  3.000
 8RM  C2   C3   C4   119.00  3.000
 8RM  C11  C3   C4   117.77  3.000
 8RM  H9   C9   C10  118.59  3.000
 8RM  H9   C9   C8   121.28  3.000
 8RM  C10  C9   C8   120.13  3.000
 8RM  C11  N2   C10  118.62  3.000
 8RM  H10  C11  N2   115.67  3.000
 8RM  H10  C11  C3   120.16  3.000
 8RM  N2   C11  C3   124.15  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
 8RM  CONST_01  C7   C6   C5   C4    180.00   0.0  0
 8RM  CONST_02  C9   C10  C5   C4    180.00   0.0  0
 8RM  CONST_03  N2   C10  C5   C4      0.00   0.0  0
 8RM  CONST_04  N2   C11  C3   C4      0.00   0.0  0
 8RM  CONST_05  C8   C7   C6   C5      0.00   0.0  0
 8RM  CONST_06  C8   C9   C10  C5      0.00   0.0  0
 8RM  CONST_07  C11  N2   C10  C5      0.00   0.0  0
 8RM  CONST_08  C11  C3   C4   C5      0.00   0.0  0
 8RM  CONST_09  C9   C8   C7   C6      0.00   0.0  0
 8RM  CONST_10  C9   C10  C5   C6      0.00   0.0  0
 8RM  CONST_11  N2   C10  C5   C6    180.00   0.0  0
 8RM  CONST_12  C3   C4   C5   C6    180.00   0.0  0
 8RM  CONST_13  C10  C9   C8   C7      0.00   0.0  0
 8RM  CONST_14  C10  C5   C6   C7      0.00   0.0  0
 8RM  CONST_15  N2   C10  C9   C8    180.00   0.0  0
 8RM  CONST_16  C3   C4   C5   C10     0.00   0.0  0
 8RM  CONST_17  C3   C11  N2   C10     0.00   0.0  0
 8RM  CONST_18  C11  N2   C10  C9    180.00   0.0  0
 8RM  CONST_19  C2   C3   C4   C5    180.00   0.0  0
 8RM  CONST_20  N2   C11  C3   C2    180.00   0.0  0
 8RM  CONST_21  H3   C6   C5   C4      0.00   0.0  0
 8RM  CONST_22  H10  C11  C3   C4    180.00   0.0  0
 8RM  CONST_23  H4   C7   C6   C5    180.00   0.0  0
 8RM  CONST_24  H9   C9   C10  C5    180.00   0.0  0
 8RM  CONST_25  H5   C8   C7   C6    180.00   0.0  0
 8RM  CONST_26  H2   C4   C5   C6      0.00   0.0  0
 8RM  CONST_27  C3   C2   N1   C1    180.00   0.0  0
 8RM  CONST_28  H1   N1   C2   C3      0.00   0.0  0
 8RM  CONST_29  O1   C2   N1   C1      0.00   0.0  0
 8RM  Var_01    C4   C3   C2   N1   -156.67  30.0  2
 8RM  Var_02    H6   C1   N1   C2    176.99  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
 8RM  plan-1  C4   0.020
 8RM  plan-1  C5   0.020
 8RM  plan-1  C6   0.020
 8RM  plan-1  C7   0.020
 8RM  plan-1  C8   0.020
 8RM  plan-1  C10  0.020
 8RM  plan-1  C2   0.020
 8RM  plan-1  C3   0.020
 8RM  plan-1  C9   0.020
 8RM  plan-1  N2   0.020
 8RM  plan-1  C11  0.020
 8RM  plan-1  H3   0.020
 8RM  plan-1  H4   0.020
 8RM  plan-1  H5   0.020
 8RM  plan-1  H9   0.020
 8RM  plan-1  H10  0.020
 8RM  plan-1  H2   0.020
 8RM  plan-2  N1   0.020
 8RM  plan-2  C1   0.020
 8RM  plan-2  C2   0.020
 8RM  plan-2  C3   0.020
 8RM  plan-2  O1   0.020
 8RM  plan-2  H1   0.020

