# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 04:48:34 2020
#   Inital geometry file: a 69 line input string
#   Ligand name: 3-(quinolin-2-yl)propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCc1ccc2ccccc2n1
#
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
 EYY  EYY  '3-(quinolin-2-yl)propanoic acid'  ligand  25  15  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EYY
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
 EYY  C1   C  CH2    0  -0.590  -2.6162  -0.0578   0.5363
 EYY  O1   O  OC    -1  -0.628  -4.8141   0.3037   1.3297
 EYY  C2   C  CH2    0  -0.500  -1.7936  -0.3571  -0.7153
 EYY  C3   C  CR6    0   0.232  -0.3325  -0.4561  -0.3934
 EYY  C4   C  CR16   0  -0.326   0.1573  -1.6037   0.2867
 EYY  C5   C  CR16   0  -0.186   1.4770  -1.6792   0.6147
 EYY  C6   C  CR6    0   0.076   2.3378  -0.6105   0.2732
 EYY  C7   C  C1     0  -0.315   3.7166  -0.6027   0.5755
 EYY  C8   C  C1     0  -0.259   4.4980   0.4620   0.2134
 EYY  C9   C  C1     0  -0.259   3.9288   1.5585  -0.4662
 EYY  C10  C  C1     0  -0.301   2.5930   1.5750  -0.7696
 EYY  C11  C  CR6    0   0.196   1.7634   0.4904  -0.4066
 EYY  C    C  C      0   0.418  -4.1315   0.0971   0.3051
 EYY  O    O  O      0  -0.604  -4.5541   0.0125  -0.8637
 EYY  N    N  N      0  -0.458   0.4457   0.5431  -0.7240
 EYY  H1   H  HCH2   0   0.232  -2.4625  -0.8450   1.2819
 EYY  H2   H  HCH2   0   0.235  -2.2443   0.8596   1.0055
 EYY  H4   H  HCH2   0   0.234  -2.1335  -1.2954  -1.1609
 EYY  H5   H  HCH2   0   0.236  -1.9407   0.4268  -1.4581
 EYY  H6   H  HCR6   0   0.263  -0.5243  -2.4070   0.5357
 EYY  H7   H  HCR6   0   0.267   1.8754  -2.5458   1.1285
 EYY  H8   H  H      0   0.260   4.1463  -1.4501   1.0961
 EYY  H9   H  H      0   0.260   5.5544   0.4667   0.4473
 EYY  H10  H  H      0   0.261   4.5567   2.3930  -0.7504
 EYY  H11  H  H      0   0.257   2.1489   2.4148  -1.2890

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
 EYY  C10  C9   aromatic  1.370  0.020  1.370
 EYY  C10  C11  aromatic  1.413  0.020  1.413
 EYY  C9   C8   aromatic  1.410  0.020  1.410
 EYY  N    C11  aromatic  1.356  0.020  1.356
 EYY  N    C3   aromatic  1.309  0.020  1.309
 EYY  C11  C6   aromatic  1.416  0.020  1.416
 EYY  C2   C3   single    1.499  0.020  1.499
 EYY  C2   C1   single    1.527  0.020  1.527
 EYY  C8   C7   aromatic  1.369  0.020  1.369
 EYY  O    C    deloc     1.246  0.020  1.246
 EYY  C3   C4   aromatic  1.421  0.020  1.421
 EYY  C6   C7   aromatic  1.412  0.020  1.412
 EYY  C6   C5   aromatic  1.414  0.020  1.414
 EYY  C1   C    single    1.541  0.020  1.541
 EYY  C    O1   deloc     1.248  0.020  1.248
 EYY  C4   C5   aromatic  1.362  0.020  1.362
 EYY  C1   H1   single    0.970  0.020  1.090
 EYY  C1   H2   single    0.970  0.020  1.090
 EYY  C2   H4   single    0.970  0.020  1.090
 EYY  C2   H5   single    0.970  0.020  1.090
 EYY  C4   H6   single    0.930  0.020  1.080
 EYY  C5   H7   single    0.930  0.020  1.080
 EYY  C7   H8   single    0.930  0.020  1.080
 EYY  C8   H9   single    0.930  0.020  1.080
 EYY  C9   H10  single    0.930  0.020  1.080
 EYY  C10  H11  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
 EYY  H2   C1   H1   105.23  3.000
 EYY  H2   C1   C    108.30  3.000
 EYY  H1   C1   C    108.21  3.000
 EYY  H2   C1   C2   109.40  3.000
 EYY  H1   C1   C2   109.97  3.000
 EYY  C    C1   C2   115.24  3.000
 EYY  H5   C2   H4   107.32  3.000
 EYY  H5   C2   C3   108.98  3.000
 EYY  H4   C2   C3   109.50  3.000
 EYY  H5   C2   C1   110.18  3.000
 EYY  H4   C2   C1   109.56  3.000
 EYY  C3   C2   C1   111.21  3.000
 EYY  N    C3   C4   122.17  3.000
 EYY  C4   C3   C2   119.47  3.000
 EYY  N    C3   C2   118.34  3.000
 EYY  H6   C4   C5   120.90  3.000
 EYY  H6   C4   C3   119.49  3.000
 EYY  C5   C4   C3   119.60  3.000
 EYY  H7   C5   C6   119.68  3.000
 EYY  H7   C5   C4   120.99  3.000
 EYY  C6   C5   C4   119.33  3.000
 EYY  C11  C6   C7   119.66  3.000
 EYY  C7   C6   C5   123.16  3.000
 EYY  C11  C6   C5   117.17  3.000
 EYY  H8   C7   C8   120.59  3.000
 EYY  H8   C7   C6   119.08  3.000
 EYY  C8   C7   C6   120.33  3.000
 EYY  H9   C8   C9   119.67  3.000
 EYY  H9   C8   C7   120.22  3.000
 EYY  C9   C8   C7   120.12  3.000
 EYY  H10  C9   C10  119.88  3.000
 EYY  H10  C9   C8   119.47  3.000
 EYY  C10  C9   C8   120.65  3.000
 EYY  H11  C10  C11  118.54  3.000
 EYY  H11  C10  C9   121.04  3.000
 EYY  C11  C10  C9   120.42  3.000
 EYY  N    C11  C10  118.72  3.000
 EYY  N    C11  C6   122.46  3.000
 EYY  C10  C11  C6   118.82  3.000
 EYY  O    C    O1   126.57  3.000
 EYY  O1   C    C1   115.55  3.000
 EYY  O    C    C1   117.88  3.000
 EYY  C11  N    C3   119.26  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
 EYY  CONST_01  C10  C11  N    C3   180.00   0.0  0
 EYY  CONST_02  C6   C11  N    C3     0.00   0.0  0
 EYY  CONST_03  C6   C5   C4   C3     0.00   0.0  0
 EYY  CONST_04  C11  N    C3   C4     0.00   0.0  0
 EYY  CONST_05  C11  C6   C5   C4     0.00   0.0  0
 EYY  CONST_06  C7   C6   C5   C4   180.00   0.0  0
 EYY  CONST_07  C10  C11  C6   C5   180.00   0.0  0
 EYY  CONST_08  N    C11  C6   C5     0.00   0.0  0
 EYY  CONST_09  C8   C7   C6   C5   180.00   0.0  0
 EYY  CONST_10  N    C3   C4   C5     0.00   0.0  0
 EYY  CONST_11  C9   C10  C11  C6     0.00   0.0  0
 EYY  CONST_12  C9   C8   C7   C6     0.00   0.0  0
 EYY  CONST_13  C10  C9   C8   C7     0.00   0.0  0
 EYY  CONST_14  C10  C11  C6   C7     0.00   0.0  0
 EYY  CONST_15  N    C11  C6   C7   180.00   0.0  0
 EYY  CONST_16  C11  C10  C9   C8     0.00   0.0  0
 EYY  CONST_17  C11  C6   C7   C8     0.00   0.0  0
 EYY  CONST_18  N    C11  C10  C9   180.00   0.0  0
 EYY  CONST_19  C11  N    C3   C2   180.00   0.0  0
 EYY  CONST_20  C5   C4   C3   C2   180.00   0.0  0
 EYY  CONST_21  H7   C5   C4   C3   180.00   0.0  0
 EYY  CONST_22  H8   C7   C6   C5     0.00   0.0  0
 EYY  CONST_23  H11  C10  C11  C6   180.00   0.0  0
 EYY  CONST_24  H9   C8   C7   C6   180.00   0.0  0
 EYY  CONST_25  H6   C4   C5   C6   180.00   0.0  0
 EYY  CONST_26  H10  C9   C8   C7   180.00   0.0  0
 EYY  Var_01    N    C3   C2   C1  -104.53  30.0  2
 EYY  Var_02    C    C1   C2   C3   178.60  30.0  3
 EYY  Var_03    C2   C1   C    O1   178.03  30.0  2

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
 EYY  plan-1  C2   0.020
 EYY  plan-1  C3   0.020
 EYY  plan-1  C4   0.020
 EYY  plan-1  C5   0.020
 EYY  plan-1  C6   0.020
 EYY  plan-1  C7   0.020
 EYY  plan-1  C8   0.020
 EYY  plan-1  C9   0.020
 EYY  plan-1  C10  0.020
 EYY  plan-1  C11  0.020
 EYY  plan-1  N    0.020
 EYY  plan-1  H6   0.020
 EYY  plan-1  H7   0.020
 EYY  plan-1  H8   0.020
 EYY  plan-1  H9   0.020
 EYY  plan-1  H10  0.020
 EYY  plan-1  H11  0.020
 EYY  plan-2  C1   0.020
 EYY  plan-2  O1   0.020
 EYY  plan-2  C    0.020
 EYY  plan-2  O    0.020

