# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 12:55:50 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 8-[2-(dimethylamino)ethylamino]-3-methyl-1H-quinolin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCNc1cccc2C=C(C)C(=O)Nc12
#
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
 JTF  JTF  8-[2-(dimethylamino)ethylamino]-3-methyl-1H-quinolin-2-one  ligand  37  18  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JTF
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
 JTF  C01   C  CH3   0  -0.528   5.4005  -0.1526  -1.0737
 JTF  N01   N  NT    0  -0.410   4.8928   0.3937   0.1679
 JTF  C02   C  CH3   0  -0.519   5.7318   1.4832   0.6202
 JTF  C03   C  CH2   0  -0.283   3.5057   0.8027   0.0717
 JTF  C04   C  CH2   0  -0.294   2.5550  -0.3842   0.0349
 JTF  N02   N  NH1   0  -0.707   1.1877   0.0892  -0.0281
 JTF  C05   C  CR6   0   0.322   0.1515  -0.8355   0.0289
 JTF  C06   C  CR16  0  -0.358   0.3424  -2.2062   0.1194
 JTF  C07   C  CR16  0  -0.256  -0.7407  -3.0897   0.1902
 JTF  C08   C  CR16  0  -0.353  -2.0309  -2.6194   0.1512
 JTF  C09   C  CR66  0   0.037  -2.2617  -1.2368   0.0773
 JTF  C10   C  CR16  0  -0.196  -3.5778  -0.6712   0.0454
 JTF  C11   C  CR6   0  -0.123  -3.8005   0.6601  -0.0005
 JTF  C12   C  CH3   0  -0.711  -5.1652   1.2638  -0.0432
 JTF  C13   C  CR6   0   0.513  -2.6660   1.5809   0.0148
 JTF  O1    O  O     0  -0.486  -2.7827   2.8017   0.0228
 JTF  N1    N  NR16  0  -0.744  -1.4308   0.9938   0.0307
 JTF  C1    C  CR66  0   0.303  -1.1787  -0.3567   0.0453
 JTF  H011  H  HCH3  0   0.235   6.4338  -0.4749  -0.9395
 JTF  H012  H  HCH3  0   0.236   4.8289  -1.0266  -1.3841
 JTF  H013  H  HCH3  0   0.193   5.3809   0.5737  -1.9018
 JTF  H021  H  HCH3  0   0.192   5.7639   2.3310  -0.0823
 JTF  H022  H  HCH3  0   0.234   5.3771   1.8588   1.5810
 JTF  H023  H  HCH3  0   0.233   6.7553   1.1309   0.7572
 JTF  H031  H  HCH2  0   0.240   3.2617   1.3996   0.9536
 JTF  H032  H  HCH2  0   0.195   3.3312   1.4542  -0.8040
 JTF  H041  H  HCH2  0   0.222   2.7898  -1.0550  -0.8016
 JTF  H042  H  HCH2  0   0.239   2.6842  -0.9644   0.9512
 JTF  H02   H  HNH1  0   0.377   1.0654   0.7680  -0.7692
 JTF  H06   H  HCR6  0   0.277   1.3455  -2.6101   0.1213
 JTF  H07   H  HCR6  0   0.256  -0.5500  -4.1527   0.2555
 JTF  H08   H  HCR6  0   0.255  -2.8734  -3.2980   0.1816
 JTF  H10   H  HCR6  0   0.267  -4.4200  -1.3546   0.0559
 JTF  H121  H  HCH3  0   0.246  -5.3356   1.9224   0.8100
 JTF  H122  H  HCH3  0   0.247  -5.3008   1.8704  -0.9405
 JTF  H123  H  HCH3  0   0.245  -5.9332   0.4927  -0.0358
 JTF  H1    H  HNR6  0   0.405  -0.6466   1.6274   0.1128

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
 JTF  C01  N01   single    1.448  0.020  1.448
 JTF  N01  C02   single    1.448  0.020  1.448
 JTF  N01  C03   single    1.449  0.020  1.449
 JTF  C03  C04   single    1.521  0.020  1.521
 JTF  C04  N02   single    1.448  0.020  1.448
 JTF  N02  C05   single    1.390  0.020  1.390
 JTF  C05  C06   aromatic  1.387  0.020  1.387
 JTF  C05  C1    aromatic  1.414  0.020  1.414
 JTF  C06  C07   aromatic  1.399  0.020  1.399
 JTF  C07  C08   aromatic  1.374  0.020  1.374
 JTF  C08  C09   aromatic  1.404  0.020  1.404
 JTF  C09  C10   single    1.433  0.020  1.433
 JTF  C09  C1    aromatic  1.396  0.020  1.396
 JTF  C10  C11   double    1.351  0.020  1.351
 JTF  C11  C12   single    1.493  0.020  1.493
 JTF  C11  C13   single    1.461  0.020  1.461
 JTF  C13  O1    double    1.226  0.020  1.226
 JTF  C13  N1    single    1.368  0.020  1.368
 JTF  N1   C1    single    1.374  0.020  1.374
 JTF  C01  H011  single    0.970  0.020  1.090
 JTF  C01  H012  single    0.970  0.020  1.090
 JTF  C01  H013  single    0.970  0.020  1.090
 JTF  C02  H021  single    0.970  0.020  1.090
 JTF  C02  H022  single    0.970  0.020  1.090
 JTF  C02  H023  single    0.970  0.020  1.090
 JTF  C03  H031  single    0.970  0.020  1.090
 JTF  C03  H032  single    0.970  0.020  1.090
 JTF  C04  H041  single    0.970  0.020  1.090
 JTF  C04  H042  single    0.970  0.020  1.090
 JTF  N02  H02   single    0.890  0.020  1.040
 JTF  C06  H06   single    0.930  0.020  1.080
 JTF  C07  H07   single    0.930  0.020  1.080
 JTF  C08  H08   single    0.930  0.020  1.080
 JTF  C10  H10   single    0.930  0.020  1.080
 JTF  C12  H121  single    0.970  0.020  1.090
 JTF  C12  H122  single    0.970  0.020  1.090
 JTF  C12  H123  single    0.970  0.020  1.090
 JTF  N1   H1    single    0.860  0.020  1.020

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
 JTF  H013  C01  H012  107.78  3.000
 JTF  H013  C01  H011  107.71  3.000
 JTF  H012  C01  H011  107.16  3.000
 JTF  H013  C01  N01   112.93  3.000
 JTF  H012  C01  N01   111.28  3.000
 JTF  H011  C01  N01   109.76  3.000
 JTF  C03   N01  C02   111.29  3.000
 JTF  C03   N01  C01   112.64  3.000
 JTF  C02   N01  C01   110.40  3.000
 JTF  H023  C02  H022  107.80  3.000
 JTF  H023  C02  H021  107.53  3.000
 JTF  H022  C02  H021  107.83  3.000
 JTF  H023  C02  N01   109.87  3.000
 JTF  H022  C02  N01   110.23  3.000
 JTF  H021  C02  N01   113.39  3.000
 JTF  H032  C03  H031  106.40  3.000
 JTF  H032  C03  C04   110.01  3.000
 JTF  H031  C03  C04   107.83  3.000
 JTF  H032  C03  N01   111.72  3.000
 JTF  H031  C03  N01   108.32  3.000
 JTF  C04   C03  N01   112.31  3.000
 JTF  H042  C04  H041  106.82  3.000
 JTF  H042  C04  N02   108.77  3.000
 JTF  H041  C04  N02   111.62  3.000
 JTF  H042  C04  C03   108.68  3.000
 JTF  H041  C04  C03   111.20  3.000
 JTF  N02   C04  C03   109.64  3.000
 JTF  H02   N02  C05   112.70  3.000
 JTF  H02   N02  C04   111.41  3.000
 JTF  C05   N02  C04   118.99  3.000
 JTF  C1    C05  C06   117.61  3.000
 JTF  C1    C05  N02   118.46  3.000
 JTF  C06   C05  N02   123.89  3.000
 JTF  H06   C06  C07   118.82  3.000
 JTF  H06   C06  C05   119.79  3.000
 JTF  C07   C06  C05   121.38  3.000
 JTF  H07   C07  C08   120.24  3.000
 JTF  H07   C07  C06   119.13  3.000
 JTF  C08   C07  C06   120.62  3.000
 JTF  H08   C08  C09   119.42  3.000
 JTF  H08   C08  C07   121.04  3.000
 JTF  C09   C08  C07   119.54  3.000
 JTF  C1    C09  C10   117.60  3.000
 JTF  C1    C09  C08   119.65  3.000
 JTF  C10   C09  C08   122.75  3.000
 JTF  H10   C10  C11   119.56  3.000
 JTF  H10   C10  C09   117.67  3.000
 JTF  C11   C10  C09   122.77  3.000
 JTF  C13   C11  C12   117.08  3.000
 JTF  C13   C11  C10   119.52  3.000
 JTF  C12   C11  C10   123.39  3.000
 JTF  H123  C12  H122  108.17  3.000
 JTF  H123  C12  H121  108.18  3.000
 JTF  H122  C12  H121  106.74  3.000
 JTF  H123  C12  C11   111.00  3.000
 JTF  H122  C12  C11   111.21  3.000
 JTF  H121  C12  C11   111.37  3.000
 JTF  N1    C13  O1    120.88  3.000
 JTF  N1    C13  C11   115.52  3.000
 JTF  O1    C13  C11   123.60  3.000
 JTF  H1    N1   C1    118.20  3.000
 JTF  H1    N1   C13   115.61  3.000
 JTF  C1    N1   C13   126.00  3.000
 JTF  N1    C1   C09   118.53  3.000
 JTF  N1    C1   C05   120.36  3.000
 JTF  C09   C1   C05   121.11  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
 JTF  CONST_01  C08   C07  C06  C05     0.00   0.0  0
 JTF  CONST_02  C08   C09  C1   C05     0.00   0.0  0
 JTF  CONST_03  C09   C1   C05  C06     0.00   0.0  0
 JTF  CONST_04  C09   C08  C07  C06     0.00   0.0  0
 JTF  CONST_05  C1    C05  C06  C07     0.00   0.0  0
 JTF  CONST_06  C1    C09  C08  C07     0.00   0.0  0
 JTF  CONST_07  C1    N1   C13  C11     0.00   0.0  0
 JTF  CONST_08  C07   C06  C05  N02   180.00   0.0  0
 JTF  CONST_09  C09   C1   C05  N02   180.00   0.0  0
 JTF  CONST_10  N1    C1   C05  N02     0.00   0.0  0
 JTF  CONST_11  C1    N1   C13  O1    180.00   0.0  0
 JTF  CONST_12  H07   C07  C06  C05   180.00   0.0  0
 JTF  CONST_13  H08   C08  C07  C06   180.00   0.0  0
 JTF  CONST_14  H06   C06  C07  C08   180.00   0.0  0
 JTF  CONST_15  H1    N1   C13  C11   180.00   0.0  0
 JTF  CONST_16  C06   C05  N02  C04     0.00   0.0  0
 JTF  CONST_17  C1    C05  N02  C04   180.00   0.0  0
 JTF  Var_01    H121  C12  C11  C10   120.40  30.0  3
 JTF  Var_02    C05   N02  C04  C03  -175.34  30.0  3
 JTF  Var_03    C04   C03  N01  C01    73.53  30.0  3
 JTF  Var_04    N02   C04  C03  N01   178.61  30.0  3
 JTF  Var_05    H021  C02  N01  C01    61.92  30.0  3
 JTF  Var_06    H011  C01  N01  C02    56.81  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
 JTF  plan-1  N02  0.020
 JTF  plan-1  C05  0.020
 JTF  plan-1  C06  0.020
 JTF  plan-1  C07  0.020
 JTF  plan-1  C08  0.020
 JTF  plan-1  C09  0.020
 JTF  plan-1  C10  0.020
 JTF  plan-1  C11  0.020
 JTF  plan-1  C12  0.020
 JTF  plan-1  C13  0.020
 JTF  plan-1  O1   0.020
 JTF  plan-1  N1   0.020
 JTF  plan-1  C1   0.020
 JTF  plan-1  H06  0.020
 JTF  plan-1  H07  0.020
 JTF  plan-1  H08  0.020
 JTF  plan-1  H10  0.020
 JTF  plan-1  H1   0.020
 JTF  plan-2  C04  0.020
 JTF  plan-2  N02  0.020
 JTF  plan-2  C05  0.020
 JTF  plan-2  H02  0.020

