# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 13:16:23 2020
#   Inital geometry file: a 84 line input string
#   Ligand name: 7,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2C(=CC(=O)N(C)c2c1OC)C
#
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
 YTR  YTR  7,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one  ligand  32  17  .  2021-08-25  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YTR
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
 YTR  C1    C  CR16  0  -0.339  -0.4035  -2.1191  -0.0449
 YTR  C2    C  CR66  0  -0.047   0.6164  -1.1678  -0.0087
 YTR  C3    C  CR66  0   0.329   0.2858   0.2055  -0.1025
 YTR  C4    C  CR6   0   0.199  -1.0716   0.5669  -0.1072
 YTR  C5    C  CR6   0   0.334  -2.0695  -0.4138  -0.1552
 YTR  C6    C  CR16  0  -0.383  -1.7299  -1.7662  -0.1453
 YTR  C7    C  CR6   0   0.268   1.9929  -1.5496   0.1808
 YTR  C8    C  CR16  0  -0.527   2.9242  -0.5821   0.2903
 YTR  C9    C  CR6   0   0.559   2.6204   0.8196   0.1184
 YTR  N10   N  NR6   0  -0.605   1.3059   1.1459  -0.1676
 YTR  O11   O  O     0  -0.505   3.4865   1.6869   0.1689
 YTR  C12   C  CH3   0  -0.530   1.0870   2.4930  -0.6931
 YTR  C13   C  CH3   0  -0.753   2.3667  -2.9931   0.2949
 YTR  O14   O  O2    0  -0.480  -1.4764   1.8627  -0.0318
 YTR  C15   C  CH3   0  -0.416  -1.6688   2.3239   1.2997
 YTR  O16   O  O2    0  -0.455  -3.3260   0.0481  -0.1851
 YTR  C17   C  CH3   0  -0.440  -4.3918  -0.8838  -0.1996
 YTR  H1    H  HCR6  0   0.269  -0.1549  -3.1699   0.0109
 YTR  H6    H  HCR6  0   0.288  -2.4829  -2.5398  -0.1809
 YTR  H8    H  HCR6  0   0.263   3.9638  -0.8238   0.4694
 YTR  H12   H  HCH3  0   0.248   0.7918   3.2027   0.0776
 YTR  H12A  H  HCH3  0   0.261   2.0175   2.8412  -1.1285
 YTR  H12B  H  HCH3  0   0.257   0.3354   2.4708  -1.4735
 YTR  H13   H  HCH3  0   0.258   2.0679  -3.5495  -0.5946
 YTR  H13A  H  HCH3  0   0.265   3.4414  -3.1070   0.4203
 YTR  H13B  H  HCH3  0   0.258   1.8750  -3.4634   1.1481
 YTR  H15   H  HCH3  0   0.233  -2.4595   1.7679   1.8088
 YTR  H15A  H  HCH3  0   0.223  -0.7519   2.2484   1.8906
 YTR  H15B  H  HCH3  0   0.243  -1.9591   3.3708   1.2366
 YTR  H17   H  HCH3  0   0.233  -4.3667  -1.5187  -1.0884
 YTR  H17A  H  HCH3  0   0.233  -4.3934  -1.5160   0.6913
 YTR  H17B  H  HCH3  0   0.264  -5.3078  -0.2989  -0.2150

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
 YTR  C2   C1    aromatic  1.395  0.020  1.395
 YTR  C6   C1    aromatic  1.376  0.020  1.376
 YTR  C1   H1    single    0.930  0.020  1.080
 YTR  C3   C2    aromatic  1.416  0.020  1.416
 YTR  C2   C7    single    1.441  0.020  1.441
 YTR  N10  C3    single    1.389  0.020  1.389
 YTR  C4   C3    aromatic  1.405  0.020  1.405
 YTR  O14  C4    single    1.360  0.020  1.360
 YTR  C4   C5    aromatic  1.400  0.020  1.400
 YTR  O16  C5    single    1.339  0.020  1.339
 YTR  C5   C6    aromatic  1.395  0.020  1.395
 YTR  C6   H6    single    0.930  0.020  1.080
 YTR  C8   C7    double    1.347  0.020  1.347
 YTR  C7   C13   single    1.495  0.020  1.495
 YTR  C9   C8    single    1.445  0.020  1.445
 YTR  C8   H8    single    0.930  0.020  1.080
 YTR  O11  C9    double    1.227  0.020  1.227
 YTR  N10  C9    single    1.384  0.020  1.384
 YTR  C12  N10   single    1.462  0.020  1.462
 YTR  C12  H12   single    0.970  0.020  1.090
 YTR  C12  H12A  single    0.970  0.020  1.090
 YTR  C12  H12B  single    0.970  0.020  1.090
 YTR  C13  H13   single    0.970  0.020  1.090
 YTR  C13  H13A  single    0.970  0.020  1.090
 YTR  C13  H13B  single    0.970  0.020  1.090
 YTR  O14  C15   single    1.422  0.020  1.422
 YTR  C15  H15   single    0.970  0.020  1.090
 YTR  C15  H15A  single    0.970  0.020  1.090
 YTR  C15  H15B  single    0.970  0.020  1.090
 YTR  O16  C17   single    1.416  0.020  1.416
 YTR  C17  H17   single    0.970  0.020  1.090
 YTR  C17  H17A  single    0.970  0.020  1.090
 YTR  C17  H17B  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
 YTR  H1    C1   C6    118.33  3.000
 YTR  H1    C1   C2    119.56  3.000
 YTR  C6    C1   C2    122.11  3.000
 YTR  C7    C2   C3    119.26  3.000
 YTR  C7    C2   C1    121.40  3.000
 YTR  C3    C2   C1    119.28  3.000
 YTR  N10   C3   C4    122.37  3.000
 YTR  C4    C3   C2    118.39  3.000
 YTR  N10   C3   C2    119.24  3.000
 YTR  O14   C4   C5    117.21  3.000
 YTR  C5    C4   C3    120.58  3.000
 YTR  O14   C4   C3    122.19  3.000
 YTR  O16   C5   C6    124.28  3.000
 YTR  C6    C5   C4    120.37  3.000
 YTR  O16   C5   C4    115.34  3.000
 YTR  H6    C6   C5    121.64  3.000
 YTR  H6    C6   C1    119.38  3.000
 YTR  C5    C6   C1    118.94  3.000
 YTR  C13   C7   C8    120.94  3.000
 YTR  C13   C7   C2    120.30  3.000
 YTR  C8    C7   C2    118.73  3.000
 YTR  H8    C8   C9    116.00  3.000
 YTR  H8    C8   C7    121.14  3.000
 YTR  C9    C8   C7    122.80  3.000
 YTR  O11   C9   N10   120.82  3.000
 YTR  N10   C9   C8    116.94  3.000
 YTR  O11   C9   C8    122.18  3.000
 YTR  C12   N10  C9    115.69  3.000
 YTR  C12   N10  C3    122.04  3.000
 YTR  C9    N10  C3    121.88  3.000
 YTR  H12B  C12  H12A  108.21  3.000
 YTR  H12B  C12  H12   109.58  3.000
 YTR  H12A  C12  H12   107.91  3.000
 YTR  H12B  C12  N10   110.11  3.000
 YTR  H12A  C12  N10   108.15  3.000
 YTR  H12   C12  N10   112.75  3.000
 YTR  H13B  C13  H13A  108.05  3.000
 YTR  H13B  C13  H13   107.11  3.000
 YTR  H13A  C13  H13   108.13  3.000
 YTR  H13B  C13  C7    111.28  3.000
 YTR  H13A  C13  C7    110.91  3.000
 YTR  H13   C13  C7    111.20  3.000
 YTR  C15   O14  C4    113.65  3.000
 YTR  H15B  C15  H15A  108.75  3.000
 YTR  H15B  C15  H15   108.87  3.000
 YTR  H15A  C15  H15   108.66  3.000
 YTR  H15B  C15  O14   107.08  3.000
 YTR  H15A  C15  O14   111.73  3.000
 YTR  H15   C15  O14   111.67  3.000
 YTR  C17   O16  C5    118.66  3.000
 YTR  H17B  C17  H17A  108.77  3.000
 YTR  H17B  C17  H17   108.70  3.000
 YTR  H17A  C17  H17   109.10  3.000
 YTR  H17B  C17  O16   106.28  3.000
 YTR  H17A  C17  O16   111.94  3.000
 YTR  H17   C17  O16   111.93  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
 YTR  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 YTR  CONST_02  C4   C5   C6   C1     0.00   0.0  0
 YTR  CONST_03  C5   C6   C1   C2     0.00   0.0  0
 YTR  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 YTR  CONST_05  C6   C1   C2   C3     0.00   0.0  0
 YTR  CONST_06  C6   C5   C4   C3     0.00   0.0  0
 YTR  CONST_07  C8   C9   N10  C3     0.00   0.0  0
 YTR  CONST_08  O16  C5   C6   C1   180.00   0.0  0
 YTR  CONST_09  O14  C4   C3   C2   180.00   0.0  0
 YTR  CONST_10  O16  C5   C4   C3   180.00   0.0  0
 YTR  CONST_11  O14  C4   C5   C6   180.00   0.0  0
 YTR  CONST_12  O14  C4   C3   N10    0.00   0.0  0
 YTR  CONST_13  O11  C9   N10  C3   180.00   0.0  0
 YTR  CONST_15  H6   C6   C1   C2   180.00   0.0  0
 YTR  CONST_16  H1   C1   C2   C3   180.00   0.0  0
 YTR  CONST_17  C12  N10  C9   O11    0.00   0.0  0
 YTR  Var_01    H13  C13  C7   C2    58.87  30.0  3
 YTR  Var_02    H12  C12  N10  C3    90.29  30.0  3
 YTR  Var_03    H15  C15  O14  C4   -62.60  30.0  3
 YTR  Var_04    H17  C17  O16  C5   -61.94  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
 YTR  plan-1  C1   0.020
 YTR  plan-1  C2   0.020
 YTR  plan-1  C3   0.020
 YTR  plan-1  C4   0.020
 YTR  plan-1  C5   0.020
 YTR  plan-1  C6   0.020
 YTR  plan-1  C7   0.020
 YTR  plan-1  C8   0.020
 YTR  plan-1  C9   0.020
 YTR  plan-1  N10  0.020
 YTR  plan-1  O11  0.020
 YTR  plan-1  C12  0.020
 YTR  plan-1  C13  0.020
 YTR  plan-1  O14  0.020
 YTR  plan-1  O16  0.020
 YTR  plan-1  H1   0.020
 YTR  plan-1  H6   0.020
 YTR  plan-1  H8   0.020

