# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 08:02:04 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: N-(quinolin-3-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=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
 691  691  N-(quinolin-3-yl)acetamide  ligand  24  14  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_691
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
 691  O    O  O     0  -0.457   2.9456   1.7181  -0.1159
 691  C1   C  C     0   0.529   3.2858   0.5513  -0.0945
 691  C    C  CH3   0  -0.747   4.7337   0.1352  -0.0773
 691  N    N  NH1   0  -0.733   2.4011  -0.4839  -0.0649
 691  C2   C  CR6   0   0.312   1.0112  -0.4398  -0.0574
 691  C10  C  CR16  0  -0.251   0.2339   0.6902  -0.0513
 691  C9   C  CR66  0   0.119  -1.1707   0.5485  -0.0457
 691  C4   C  CR66  0   0.200  -1.7258  -0.7523  -0.0497
 691  N1   N  N     0  -0.410  -0.9386  -1.8552  -0.0553
 691  C3   C  CR16  0  -0.131   0.3471  -1.6976  -0.0575
 691  C8   C  CR16  0  -0.294  -2.0403   1.6621  -0.0346
 691  C7   C  CR16  0  -0.225  -3.3960   1.4818  -0.0284
 691  C6   C  CR16  0  -0.239  -3.9454   0.1840  -0.0341
 691  C5   C  CR16  0  -0.264  -3.1274  -0.9121  -0.0447
 691  H1   H  HCH3  0   0.269   5.1635   0.3781   0.8946
 691  H2   H  HCH3  0   0.230   4.8954  -0.9245  -0.2631
 691  H3   H  HCH3  0   0.265   5.2809   0.7019  -0.8276
 691  H4   H  HNH1  0   0.383   2.7987  -1.4083  -0.0492
 691  H5   H  HCR6  0   0.277   0.6676   1.6773  -0.0502
 691  H6   H  HCR6  0   0.234   0.9459  -2.6065  -0.0535
 691  H7   H  HCR6  0   0.229  -1.6198   2.6602  -0.0289
 691  H8   H  HCR6  0   0.233  -4.0560   2.3388  -0.0187
 691  H9   H  HCR6  0   0.232  -5.0199   0.0590  -0.0293
 691  H10  H  HCR6  0   0.237  -3.5301  -1.9167  -0.0486

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
 691  O    C1   double    1.216  0.020  1.216
 691  C8   C7   aromatic  1.368  0.020  1.368
 691  C8   C9   aromatic  1.413  0.020  1.413
 691  C7   C6   aromatic  1.409  0.020  1.409
 691  C1   C    single    1.507  0.020  1.507
 691  C1   N    single    1.362  0.020  1.362
 691  C10  C9   aromatic  1.412  0.020  1.412
 691  C10  C2   aromatic  1.372  0.020  1.372
 691  C9   C4   aromatic  1.414  0.020  1.414
 691  C6   C5   aromatic  1.368  0.020  1.368
 691  N    C2   single    1.391  0.020  1.391
 691  C2   C3   aromatic  1.422  0.020  1.422
 691  C4   C5   aromatic  1.411  0.020  1.411
 691  C4   N1   aromatic  1.355  0.020  1.355
 691  C3   N1   aromatic  1.295  0.020  1.295
 691  C    H1   single    0.970  0.020  1.090
 691  C    H2   single    0.970  0.020  1.090
 691  C    H3   single    0.970  0.020  1.090
 691  N    H4   single    0.860  0.020  1.020
 691  C10  H5   single    0.930  0.020  1.080
 691  C3   H6   single    0.930  0.020  1.080
 691  C8   H7   single    0.930  0.020  1.080
 691  C7   H8   single    0.930  0.020  1.080
 691  C6   H9   single    0.930  0.020  1.080
 691  C5   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
 691  N    C1   C    114.46  3.000
 691  N    C1   O    123.24  3.000
 691  C    C1   O    122.29  3.000
 691  H3   C    H2   108.34  3.000
 691  H3   C    H1   107.49  3.000
 691  H2   C    H1   108.11  3.000
 691  H3   C    C1   109.37  3.000
 691  H2   C    C1   114.20  3.000
 691  H1   C    C1   109.12  3.000
 691  H4   N    C2   115.08  3.000
 691  H4   N    C1   116.22  3.000
 691  C2   N    C1   128.70  3.000
 691  C3   C2   C10  117.64  3.000
 691  C3   C2   N    116.02  3.000
 691  C10  C2   N    126.34  3.000
 691  H5   C10  C9   119.48  3.000
 691  H5   C10  C2   121.75  3.000
 691  C9   C10  C2   118.77  3.000
 691  C8   C9   C4   118.91  3.000
 691  C4   C9   C10  118.86  3.000
 691  C8   C9   C10  122.23  3.000
 691  C5   C4   N1   119.01  3.000
 691  N1   C4   C9   121.38  3.000
 691  C5   C4   C9   119.61  3.000
 691  C3   N1   C4   118.53  3.000
 691  H6   C3   N1   116.39  3.000
 691  H6   C3   C2   118.79  3.000
 691  N1   C3   C2   124.82  3.000
 691  H7   C8   C7   120.42  3.000
 691  H7   C8   C9   119.17  3.000
 691  C7   C8   C9   120.41  3.000
 691  H8   C7   C6   119.45  3.000
 691  H8   C7   C8   120.03  3.000
 691  C6   C7   C8   120.52  3.000
 691  H9   C6   C5   120.10  3.000
 691  H9   C6   C7   119.58  3.000
 691  C5   C6   C7   120.32  3.000
 691  H10  C5   C6   121.42  3.000
 691  H10  C5   C4   118.35  3.000
 691  C6   C5   C4   120.23  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
 691  CONST_01  C8   C9   C10  C2   180.00   0.0  0
 691  CONST_02  C4   C9   C10  C2     0.00   0.0  0
 691  CONST_03  C4   N1   C3   C2     0.00   0.0  0
 691  CONST_04  C7   C8   C9   C10  180.00   0.0  0
 691  CONST_05  C5   C4   C9   C10  180.00   0.0  0
 691  CONST_06  N1   C4   C9   C10    0.00   0.0  0
 691  CONST_07  N1   C3   C2   C10    0.00   0.0  0
 691  CONST_08  C6   C7   C8   C9     0.00   0.0  0
 691  CONST_09  C3   C2   C10  C9     0.00   0.0  0
 691  CONST_10  C6   C5   C4   C9     0.00   0.0  0
 691  CONST_11  C3   N1   C4   C9     0.00   0.0  0
 691  CONST_12  C7   C8   C9   C4     0.00   0.0  0
 691  CONST_13  C7   C6   C5   C4     0.00   0.0  0
 691  CONST_14  C8   C9   C4   N1   180.00   0.0  0
 691  CONST_15  C6   C5   C4   N1   180.00   0.0  0
 691  CONST_16  C5   C4   N1   C3   180.00   0.0  0
 691  CONST_17  C5   C6   C7   C8     0.00   0.0  0
 691  CONST_18  C5   C4   C9   C8     0.00   0.0  0
 691  CONST_19  C9   C10  C2   N    180.00   0.0  0
 691  CONST_20  N1   C3   C2   N    180.00   0.0  0
 691  CONST_21  H7   C8   C9   C10    0.00   0.0  0
 691  CONST_22  H6   C3   C2   C10  180.00   0.0  0
 691  CONST_23  H8   C7   C8   C9   180.00   0.0  0
 691  CONST_24  H10  C5   C4   C9   180.00   0.0  0
 691  CONST_25  H5   C10  C9   C4   180.00   0.0  0
 691  CONST_26  H9   C6   C5   C4   180.00   0.0  0
 691  CONST_27  C10  C2   N    C1     0.00   0.0  0
 691  CONST_28  C3   C2   N    C1   180.00   0.0  0
 691  CONST_29  H4   N    C2   C10  180.00   0.0  0
 691  CONST_30  C2   N    C1   O      0.00   0.0  0
 691  CONST_31  C2   N    C1   C    180.00   0.0  0
 691  Var_01    H1   C    C1   O     70.78  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
 691  plan-1  N    0.020
 691  plan-1  C2   0.020
 691  plan-1  C10  0.020
 691  plan-1  C9   0.020
 691  plan-1  C4   0.020
 691  plan-1  N1   0.020
 691  plan-1  C3   0.020
 691  plan-1  C8   0.020
 691  plan-1  C7   0.020
 691  plan-1  C6   0.020
 691  plan-1  C5   0.020
 691  plan-1  H5   0.020
 691  plan-1  H6   0.020
 691  plan-1  H7   0.020
 691  plan-1  H8   0.020
 691  plan-1  H9   0.020
 691  plan-1  H10  0.020
 691  plan-2  O    0.020
 691  plan-2  C1   0.020
 691  plan-2  C    0.020
 691  plan-2  N    0.020
 691  plan-2  C2   0.020
 691  plan-2  H4   0.020

