# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 00:13:33 2020
#   Inital geometry file: a 66 line input string
#   Ligand name: 6-amino-1-methyl-3,4-dihydroquinolin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)CCc2cc(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
 8SY  8SY  6-amino-1-methyl-3,4-dihydroquinolin-2(1H)-one  ligand  25  13  .  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_8SY
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
 8SY  N1   N  NT    0  -0.564  -1.4475   0.6898  -0.0793
 8SY  C4   C  CH2   0  -0.495  -0.5561  -1.9311  -0.3975
 8SY  C5   C  CR6   0   0.093   0.4412  -0.8374  -0.1731
 8SY  C6   C  CR16  0  -0.408   1.8043  -1.0707  -0.1222
 8SY  C7   C  CR6   0   0.304   2.7193  -0.0327   0.0844
 8SY  C8   C  CR16  0  -0.334   2.2106   1.2560   0.2522
 8SY  C10  C  CR6   0   0.316  -0.0546   0.4575  -0.0027
 8SY  C1   C  CH3   0  -0.553  -1.9123   2.0372  -0.3493
 8SY  C2   C  C     0   0.518  -2.3553  -0.2876   0.1951
 8SY  C3   C  CH2   0  -0.582  -1.7812  -1.6579   0.4588
 8SY  C9   C  CR16  0  -0.314   0.8450   1.4954   0.2140
 8SY  N2   N  NH2   0  -0.863   4.0761  -0.2878   0.1800
 8SY  O1   O  O     0  -0.486  -3.5566  -0.0692   0.2303
 8SY  H1   H  HCH2  0   0.258  -0.8449  -1.9641  -1.4534
 8SY  H2   H  HCH2  0   0.266  -0.1306  -2.9052  -0.1565
 8SY  H3   H  HCR6  0   0.251   2.1676  -2.0848  -0.2521
 8SY  H4   H  HCR6  0   0.256   2.8870   2.0854   0.4213
 8SY  H5   H  HCH3  0   0.268  -2.9413   2.0078  -0.6911
 8SY  H6   H  HCH3  0   0.245  -1.8617   2.6726   0.5367
 8SY  H7   H  HCH3  0   0.251  -1.2997   2.4834  -1.1305
 8SY  H8   H  HCH2  0   0.275  -2.5660  -2.3935   0.2876
 8SY  H9   H  HCH2  0   0.276  -1.5134  -1.7159   1.5195
 8SY  H10  H  HCR6  0   0.272   0.4990   2.5097   0.3615
 8SY  H11  H  HNH2  0   0.376   4.3868  -1.1213  -0.2937
 8SY  H12  H  HNH2  0   0.376   4.6715   0.4943  -0.0421

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
 8SY  N2   C7   single    1.384  0.020  1.384
 8SY  C8   C7   aromatic  1.396  0.020  1.396
 8SY  C8   C9   aromatic  1.387  0.020  1.387
 8SY  C7   C6   aromatic  1.399  0.020  1.399
 8SY  C9   C10  aromatic  1.390  0.020  1.390
 8SY  C6   C5   aromatic  1.384  0.020  1.384
 8SY  C10  C5   aromatic  1.397  0.020  1.397
 8SY  C10  N1   single    1.414  0.020  1.414
 8SY  C5   C4   single    1.497  0.020  1.497
 8SY  C1   N1   single    1.451  0.020  1.451
 8SY  N1   C2   single    1.362  0.020  1.362
 8SY  C4   C3   single    1.519  0.020  1.519
 8SY  C2   C3   single    1.509  0.020  1.509
 8SY  C2   O1   double    1.221  0.020  1.221
 8SY  C4   H1   single    0.970  0.020  1.090
 8SY  C4   H2   single    0.970  0.020  1.090
 8SY  C6   H3   single    0.930  0.020  1.080
 8SY  C8   H4   single    0.930  0.020  1.080
 8SY  C1   H5   single    0.970  0.020  1.090
 8SY  C1   H6   single    0.970  0.020  1.090
 8SY  C1   H7   single    0.970  0.020  1.090
 8SY  C3   H8   single    0.970  0.020  1.090
 8SY  C3   H9   single    0.970  0.020  1.090
 8SY  C9   H10  single    0.930  0.020  1.080
 8SY  N2   H11  single    0.890  0.020  1.040
 8SY  N2   H12  single    0.890  0.020  1.040

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
 8SY  C2   N1   C1   119.38  3.000
 8SY  C2   N1   C10  121.86  3.000
 8SY  C1   N1   C10  118.57  3.000
 8SY  H2   C4   H1   106.81  3.000
 8SY  H2   C4   C3   110.54  3.000
 8SY  H1   C4   C3   109.64  3.000
 8SY  H2   C4   C5   111.08  3.000
 8SY  H1   C4   C5   110.01  3.000
 8SY  C3   C4   C5   108.74  3.000
 8SY  C10  C5   C6   120.08  3.000
 8SY  C10  C5   C4   117.33  3.000
 8SY  C6   C5   C4   122.59  3.000
 8SY  H3   C6   C7   119.48  3.000
 8SY  H3   C6   C5   118.87  3.000
 8SY  C7   C6   C5   121.64  3.000
 8SY  N2   C7   C8   121.28  3.000
 8SY  C8   C7   C6   117.67  3.000
 8SY  N2   C7   C6   120.98  3.000
 8SY  H4   C8   C9   119.13  3.000
 8SY  H4   C8   C7   119.87  3.000
 8SY  C9   C8   C7   121.00  3.000
 8SY  C9   C10  C5   118.77  3.000
 8SY  C5   C10  N1   119.67  3.000
 8SY  C9   C10  N1   121.54  3.000
 8SY  H7   C1   H6   108.54  3.000
 8SY  H7   C1   H5   108.60  3.000
 8SY  H6   C1   H5   108.40  3.000
 8SY  H7   C1   N1   109.51  3.000
 8SY  H6   C1   N1   112.01  3.000
 8SY  H5   C1   N1   109.71  3.000
 8SY  O1   C2   C3   122.11  3.000
 8SY  O1   C2   N1   122.21  3.000
 8SY  C3   C2   N1   115.68  3.000
 8SY  H9   C3   H8   107.00  3.000
 8SY  H9   C3   C2   108.08  3.000
 8SY  H8   C3   C2   108.16  3.000
 8SY  H9   C3   C4   109.82  3.000
 8SY  H8   C3   C4   111.78  3.000
 8SY  C2   C3   C4   111.82  3.000
 8SY  H10  C9   C10  120.94  3.000
 8SY  H10  C9   C8   118.23  3.000
 8SY  C10  C9   C8   120.83  3.000
 8SY  H12  N2   H11  110.86  3.000
 8SY  H12  N2   C7   114.90  3.000
 8SY  H11  N2   C7   114.97  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
 8SY  CONST_01  C8   C7   C6   C5     0.00   0.0  0
 8SY  CONST_02  C8   C9   C10  C5     0.00   0.0  0
 8SY  CONST_03  C9   C8   C7   C6     0.00   0.0  0
 8SY  CONST_04  C9   C10  C5   C6     0.00   0.0  0
 8SY  CONST_05  C10  C9   C8   C7     0.00   0.0  0
 8SY  CONST_06  C10  C5   C6   C7     0.00   0.0  0
 8SY  CONST_07  C3   C2   N1   C10    0.00   0.0  0
 8SY  CONST_08  N2   C7   C6   C5   180.00   0.0  0
 8SY  CONST_09  N2   C7   C8   C9   180.00   0.0  0
 8SY  CONST_10  O1   C2   N1   C10  180.00   0.0  0
 8SY  CONST_11  C3   C2   N1   C1   180.00   0.0  0
 8SY  CONST_12  H10  C9   C10  N1     0.00   0.0  0
 8SY  CONST_13  H3   C6   C5   C4     0.00   0.0  0
 8SY  CONST_14  H4   C8   C7   C6   180.00   0.0  0
 8SY  CONST_15  O1   C2   N1   C1     0.00   0.0  0
 8SY  Var_01    C4   C3   C2   N1   -35.29  30.0  1
 8SY  Var_02    C2   N1   C10  C5    25.62  30.0  1
 8SY  Var_03    C2   C3   C4   C5    55.09  30.0  1
 8SY  Var_04    C3   C4   C5   C6   142.23  30.0  1
 8SY  Var_05    H5   C1   N1   C10  161.86  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
 8SY  plan-1  N1   0.020
 8SY  plan-1  C4   0.020
 8SY  plan-1  C5   0.020
 8SY  plan-1  C6   0.020
 8SY  plan-1  C7   0.020
 8SY  plan-1  C8   0.020
 8SY  plan-1  C10  0.020
 8SY  plan-1  C9   0.020
 8SY  plan-1  N2   0.020
 8SY  plan-1  H3   0.020
 8SY  plan-1  H4   0.020
 8SY  plan-1  H10  0.020
 8SY  plan-2  C7   0.020
 8SY  plan-2  N2   0.020
 8SY  plan-2  H11  0.020
 8SY  plan-2  H12  0.020
 8SY  plan-3  N1   0.020
 8SY  plan-3  C10  0.020
 8SY  plan-3  C1   0.020
 8SY  plan-3  C2   0.020
 8SY  plan-3  C3   0.020
 8SY  plan-3  O1   0.020

