# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 18:36:24 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: methyl 6-azanyl-3,4-dihydro-2~{H}-quinoline-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)N1CCCc2cc(N)ccc12
#
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
 7FF  7FF  'methyl 6-azanyl-3,4-dihydro-2~{H}-quinoline-1-carboxylate'  ligand  29  15  .  2021-08-05  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7FF
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
 7FF  N1   N  NR6   0  -0.586  -1.0070   0.2032   0.4869
 7FF  C4   C  CR66  0   0.071   1.2619   0.8732  -0.0745
 7FF  C5   C  CR16  0  -0.270   0.8574  -1.3838   0.6528
 7FF  C7   C  CR16  0  -0.381   2.6131   0.5600  -0.1972
 7FF  C8   C  CR6   0   0.305   3.1066  -0.7135   0.0783
 7FF  C10  C  C     0  -0.338  -1.2655   1.5962   0.8380
 7FF  N12  N  NH2   0  -0.862   4.4575  -0.9951  -0.0107
 7FF  C13  C  C     0  -0.488   0.8200   2.2921  -0.3368
 7FF  C15  C  CH3   0  -0.412  -4.2409  -0.8597  -0.5221
 7FF  C2   C  CR66  0   0.264   0.3688  -0.1168   0.3373
 7FF  C3   C  C     0   0.733  -1.9456  -0.5941  -0.0958
 7FF  O6   O  O     0  -0.509  -1.7124  -1.6407  -0.6630
 7FF  O9   O  O2    0  -0.477  -3.1765  -0.1036   0.0464
 7FF  C11  C  CR16  0  -0.342   2.1980  -1.6845   0.5184
 7FF  C14  C  C     0  -0.450  -0.6897   2.4902  -0.2476
 7FF  H1   H  HCR6  0   0.256   0.1858  -2.1502   1.0138
 7FF  H2   H  HCR6  0   0.247   3.2992   1.3382  -0.5175
 7FF  H3   H  H     0   0.275  -2.3287   1.7631   0.9721
 7FF  H4   H  H     0   0.251  -0.7836   1.8009   1.7975
 7FF  H5   H  HNH2  0   0.375   4.9766  -0.4042  -0.6407
 7FF  H6   H  HNH2  0   0.376   4.6815  -1.9661  -0.1608
 7FF  H7   H  H     0   0.251   1.3102   2.9353   0.4000
 7FF  H8   H  H     0   0.257   1.1909   2.6192  -1.3106
 7FF  H9   H  HCH3  0   0.235  -4.1378  -0.9500  -1.6033
 7FF  H10  H  HCH3  0   0.235  -4.3089  -1.8551  -0.0836
 7FF  H11  H  HCH3  0   0.248  -5.1482  -0.3067  -0.2958
 7FF  H12  H  HCR6  0   0.254   2.5488  -2.6788   0.7679
 7FF  H13  H  H     0   0.236  -1.1726   2.2443  -1.1967
 7FF  H14  H  H     0   0.246  -0.9183   3.5357  -0.0352

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
 7FF  N12  C8   single    1.383  0.020  1.383
 7FF  C7   C8   aromatic  1.393  0.020  1.393
 7FF  C7   C4   aromatic  1.392  0.020  1.392
 7FF  C8   C11  aromatic  1.401  0.020  1.401
 7FF  C13  C4   single    1.509  0.020  1.509
 7FF  C13  C14  single    1.525  0.020  1.525
 7FF  C4   C2   aromatic  1.395  0.020  1.395
 7FF  C11  C5   aromatic  1.380  0.020  1.380
 7FF  C14  C10  single    1.520  0.020  1.520
 7FF  C2   C5   aromatic  1.394  0.020  1.394
 7FF  C2   N1   single    1.420  0.020  1.420
 7FF  C10  N1   single    1.460  0.020  1.460
 7FF  N1   C3   single    1.362  0.020  1.362
 7FF  C3   O9   single    1.333  0.020  1.333
 7FF  C3   O6   double    1.213  0.020  1.213
 7FF  O9   C15  single    1.424  0.020  1.424
 7FF  C5   H1   single    0.930  0.020  1.080
 7FF  C7   H2   single    0.930  0.020  1.080
 7FF  C10  H3   single    0.970  0.020  1.090
 7FF  C10  H4   single    0.970  0.020  1.090
 7FF  N12  H5   single    0.890  0.020  1.040
 7FF  N12  H6   single    0.890  0.020  1.040
 7FF  C13  H7   single    0.970  0.020  1.090
 7FF  C13  H8   single    0.970  0.020  1.090
 7FF  C15  H9   single    0.970  0.020  1.090
 7FF  C15  H10  single    0.970  0.020  1.090
 7FF  C15  H11  single    0.970  0.020  1.090
 7FF  C11  H12  single    0.930  0.020  1.080
 7FF  C14  H13  single    0.970  0.020  1.090
 7FF  C14  H14  single    0.970  0.020  1.090

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
 7FF  C3   N1   C2   119.37  3.000
 7FF  C3   N1   C10  122.64  3.000
 7FF  C2   N1   C10  114.32  3.000
 7FF  C2   C4   C13  122.06  3.000
 7FF  C2   C4   C7   119.18  3.000
 7FF  C13  C4   C7   118.71  3.000
 7FF  H1   C5   C11  118.77  3.000
 7FF  H1   C5   C2   120.14  3.000
 7FF  C11  C5   C2   121.09  3.000
 7FF  H2   C7   C8   119.32  3.000
 7FF  H2   C7   C4   118.55  3.000
 7FF  C8   C7   C4   122.13  3.000
 7FF  C11  C8   N12  120.85  3.000
 7FF  C11  C8   C7   117.78  3.000
 7FF  N12  C8   C7   121.29  3.000
 7FF  H4   C10  H3   107.15  3.000
 7FF  H4   C10  C14  110.48  3.000
 7FF  H3   C10  C14  111.66  3.000
 7FF  H4   C10  N1   108.17  3.000
 7FF  H3   C10  N1   110.50  3.000
 7FF  C14  C10  N1   108.82  3.000
 7FF  H6   N12  H5   110.94  3.000
 7FF  H6   N12  C8   115.02  3.000
 7FF  H5   N12  C8   115.09  3.000
 7FF  H8   C13  H7   105.80  3.000
 7FF  H8   C13  C14  110.45  3.000
 7FF  H7   C13  C14  109.13  3.000
 7FF  H8   C13  C4   109.70  3.000
 7FF  H7   C13  C4   107.73  3.000
 7FF  C14  C13  C4   113.69  3.000
 7FF  H11  C15  H10  109.20  3.000
 7FF  H11  C15  H9   109.14  3.000
 7FF  H10  C15  H9   109.23  3.000
 7FF  H11  C15  O9   105.72  3.000
 7FF  H10  C15  O9   111.77  3.000
 7FF  H9   C15  O9   111.68  3.000
 7FF  C5   C2   C4   119.15  3.000
 7FF  C5   C2   N1   121.36  3.000
 7FF  C4   C2   N1   119.42  3.000
 7FF  O9   C3   O6   123.02  3.000
 7FF  O6   C3   N1   124.92  3.000
 7FF  O9   C3   N1   112.05  3.000
 7FF  C3   O9   C15  116.90  3.000
 7FF  H12  C11  C8   119.90  3.000
 7FF  H12  C11  C5   119.47  3.000
 7FF  C8   C11  C5   120.63  3.000
 7FF  H14  C14  H13  106.98  3.000
 7FF  H14  C14  C13  110.08  3.000
 7FF  H13  C14  C13  110.93  3.000
 7FF  H14  C14  C10  110.20  3.000
 7FF  H13  C14  C10  108.70  3.000
 7FF  C13  C14  C10  109.90  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
 7FF  CONST_01  C11  C8   C7   C4     0.00   0.0  0
 7FF  CONST_02  C11  C5   C2   C4     0.00   0.0  0
 7FF  CONST_03  C7   C8   C11  C5     0.00   0.0  0
 7FF  CONST_04  C7   C4   C2   C5     0.00   0.0  0
 7FF  CONST_05  C2   C4   C7   C8     0.00   0.0  0
 7FF  CONST_06  C2   C5   C11  C8     0.00   0.0  0
 7FF  CONST_07  N12  C8   C7   C4   180.00   0.0  0
 7FF  CONST_08  N12  C8   C11  C5   180.00   0.0  0
 7FF  CONST_09  H1   C5   C2   N1     0.00   0.0  0
 7FF  CONST_10  H12  C11  C8   C7   180.00   0.0  0
 7FF  CONST_11  H2   C7   C4   C13    0.00   0.0  0
 7FF  Var_01    C13  C14  C10  N1   -61.62  30.0  1
 7FF  Var_02    C10  C14  C13  C4    35.25  30.0  1
 7FF  Var_03    C10  N1   C2   C4   -28.89  30.0  1
 7FF  Var_04    C14  C13  C4   C7   176.72  30.0  1
 7FF  Var_05    C14  C10  N1   C2    59.14  30.0  1
 7FF  Var_06    O9   C3   N1   C10  -17.85  30.0  2
 7FF  Var_07    H9   C15  O9   C3   -61.86  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
 7FF  plan-1  N1   0.020
 7FF  plan-1  C4   0.020
 7FF  plan-1  C5   0.020
 7FF  plan-1  C7   0.020
 7FF  plan-1  C8   0.020
 7FF  plan-1  N12  0.020
 7FF  plan-1  C13  0.020
 7FF  plan-1  C2   0.020
 7FF  plan-1  C11  0.020
 7FF  plan-1  H1   0.020
 7FF  plan-1  H2   0.020
 7FF  plan-1  H12  0.020
 7FF  plan-2  C8   0.020
 7FF  plan-2  N12  0.020
 7FF  plan-2  H5   0.020
 7FF  plan-2  H6   0.020
 7FF  plan-3  N1   0.020
 7FF  plan-3  C3   0.020
 7FF  plan-3  O6   0.020
 7FF  plan-3  O9   0.020

