# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May 30 20:37:11 2020
#   Inital geometry file: a 133 line input string
#   Ligand name: (2S)-tert-butoxy[4-(3,4-dimethylphenyl)-2-methylquinolin-3-yl]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1C)c2c3ccccc3nc(C)c2[C@H](OC(C)(C)C)C(O)=O
#
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
 TQ2  TQ2  '(2S)-tert-butoxy[4-(3,4-dimethylphenyl)-2-methylquinolin-3-yl]ethanoic acid'  ligand  55  28  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TQ2
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
 TQ2  C01   C  CR16  0  -0.294   2.6577   3.6067  -0.9382
 TQ2  C02   C  CR66  0   0.192   1.6366   2.7292  -0.5103
 TQ2  C03   C  CR66  0   0.059   1.8488   1.3339  -0.5607
 TQ2  C04   C  CR16  0  -0.334   3.0993   0.8521  -1.0118
 TQ2  C05   C  CR16  0  -0.253   4.0763   1.7221  -1.4176
 TQ2  C06   C  CR16  0  -0.263   3.8524   3.1122  -1.3869
 TQ2  N07   N  N     0  -0.467   0.4859   3.2670  -0.0469
 TQ2  C08   C  CR6   0   0.209  -0.4791   2.4881   0.3625
 TQ2  C09   C  CR6   0   0.026  -0.3808   1.0610   0.3258
 TQ2  C10   C  CR6   0   0.177   0.7851   0.4882  -0.1307
 TQ2  C11   C  CH3   0  -0.740  -1.7025   3.1929   0.8738
 TQ2  C12   C  CR6   0  -0.050   0.9756  -0.9815  -0.2055
 TQ2  C13   C  CH1   0  -0.198  -1.5568   0.2084   0.7566
 TQ2  O14   O  O2    0  -0.487  -2.7472   0.5892   0.1440
 TQ2  C15   C  CR16  0  -0.283   1.0651  -1.6113  -1.4426
 TQ2  C16   C  CR16  0  -0.288   1.2515  -2.9833  -1.5113
 TQ2  C17   C  CR6   0   0.063   1.3626  -3.7603  -0.3630
 TQ2  C18   C  CR6   0   0.092   1.2868  -3.1318   0.8878
 TQ2  C19   C  CR16  0  -0.333   1.0959  -1.7554   0.9461
 TQ2  C20   C  CH3   0  -0.735   1.5668  -5.2423  -0.4647
 TQ2  C21   C  CH3   0  -0.738   1.4143  -3.9285   2.1527
 TQ2  C22   C  CT    0   0.191  -3.2869  -0.2205  -0.9070
 TQ2  C23   C  CH3   0  -0.676  -2.3284  -0.2988  -2.0915
 TQ2  C24   C  CH3   0  -0.675  -3.6314  -1.6188  -0.3994
 TQ2  C25   C  CH3   0  -0.660  -4.5610   0.5075  -1.3155
 TQ2  C26   C  C     0   0.536  -1.7949   0.2231   2.2671
 TQ2  O27   O  O     0  -0.420  -2.8699   0.0522   2.7748
 TQ2  O28   O  OH1   0  -0.583  -0.6711   0.3990   2.9459
 TQ2  H01   H  HCR6  0   0.260   2.4705   4.6721  -0.8959
 TQ2  H04   H  HCR6  0   0.263   3.2894  -0.2122  -1.0339
 TQ2  H05   H  HCR6  0   0.262   5.0283   1.3404  -1.7617
 TQ2  H06   H  HCR6  0   0.262   4.6325   3.7881  -1.7122
 TQ2  H11   H  HCH3  0   0.265  -2.5273   3.1176   0.1669
 TQ2  H11A  H  HCH3  0   0.242  -2.0593   2.7947   1.8238
 TQ2  H11B  H  HCH3  0   0.251  -1.4707   4.2451   1.0211
 TQ2  H13   H  HCH1  0   0.287  -1.3000  -0.8386   0.5410
 TQ2  H15   H  HCR6  0   0.262   0.9895  -1.0306  -2.3540
 TQ2  H16   H  HCR6  0   0.249   1.3162  -3.4594  -2.4826
 TQ2  H19   H  HCR6  0   0.252   1.0538  -1.2745   1.9158
 TQ2  H20   H  HCH3  0   0.244   2.4645  -5.5610   0.0685
 TQ2  H20A  H  HCH3  0   0.246   0.7304  -5.7933  -0.0287
 TQ2  H20B  H  HCH3  0   0.251   1.6663  -5.5574  -1.5023
 TQ2  H21   H  HCH3  0   0.245   2.3653  -4.4638   2.1954
 TQ2  H21A  H  HCH3  0   0.251   1.3535  -3.2894   3.0325
 TQ2  H21B  H  HCH3  0   0.246   0.6270  -4.6813   2.2336
 TQ2  H23   H  HCH3  0   0.237  -1.4230  -0.8542  -1.8466
 TQ2  H23A  H  HCH3  0   0.238  -2.8042  -0.8159  -2.9253
 TQ2  H23B  H  HCH3  0   0.235  -2.0347   0.6960  -2.4295
 TQ2  H24   H  HCH3  0   0.239  -4.3019  -1.5694   0.4592
 TQ2  H24A  H  HCH3  0   0.238  -4.1273  -2.1884  -1.1861
 TQ2  H24B  H  HCH3  0   0.227  -2.7479  -2.1905  -0.1070
 TQ2  H25   H  HCH3  0   0.234  -4.3432   1.5219  -1.6542
 TQ2  H25A  H  HCH3  0   0.225  -5.0514  -0.0213  -2.1331
 TQ2  H25B  H  HCH3  0   0.233  -5.2653   0.5672  -0.4841
 TQ2  HO28  H  HOH1  0   0.487  -0.8426   0.3380   3.8982

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
 TQ2  C06  C01   aromatic  1.369  0.020  1.369
 TQ2  C01  C02   aromatic  1.413  0.020  1.413
 TQ2  C01  H01   single    0.930  0.020  1.080
 TQ2  C02  N07   aromatic  1.352  0.020  1.352
 TQ2  C02  C03   aromatic  1.412  0.020  1.412
 TQ2  C04  C03   aromatic  1.414  0.020  1.414
 TQ2  C03  C10   aromatic  1.425  0.020  1.425
 TQ2  C05  C04   aromatic  1.370  0.020  1.370
 TQ2  C04  H04   single    0.930  0.020  1.080
 TQ2  C06  C05   aromatic  1.408  0.020  1.408
 TQ2  C05  H05   single    0.930  0.020  1.080
 TQ2  C06  H06   single    0.930  0.020  1.080
 TQ2  N07  C08   aromatic  1.306  0.020  1.306
 TQ2  C08  C11   single    1.502  0.020  1.502
 TQ2  C08  C09   aromatic  1.431  0.020  1.431
 TQ2  C10  C09   aromatic  1.377  0.020  1.377
 TQ2  C09  C13   single    1.515  0.020  1.515
 TQ2  C10  C12   single    1.484  0.020  1.484
 TQ2  C11  H11   single    0.970  0.020  1.090
 TQ2  C11  H11A  single    0.970  0.020  1.090
 TQ2  C11  H11B  single    0.970  0.020  1.090
 TQ2  C15  C12   aromatic  1.391  0.020  1.391
 TQ2  C12  C19   aromatic  1.393  0.020  1.393
 TQ2  O14  C13   single    1.392  0.020  1.392
 TQ2  C13  C26   single    1.529  0.020  1.529
 TQ2  C13  H13   single    0.970  0.020  1.090
 TQ2  C22  O14   single    1.432  0.020  1.432
 TQ2  C15  C16   aromatic  1.386  0.020  1.386
 TQ2  C15  H15   single    0.930  0.020  1.080
 TQ2  C16  C17   aromatic  1.391  0.020  1.391
 TQ2  C16  H16   single    0.930  0.020  1.080
 TQ2  C17  C20   single    1.499  0.020  1.499
 TQ2  C17  C18   aromatic  1.402  0.020  1.402
 TQ2  C19  C18   aromatic  1.391  0.020  1.391
 TQ2  C18  C21   single    1.500  0.020  1.500
 TQ2  C19  H19   single    0.930  0.020  1.080
 TQ2  C20  H20   single    0.970  0.020  1.090
 TQ2  C20  H20A  single    0.970  0.020  1.090
 TQ2  C20  H20B  single    0.970  0.020  1.090
 TQ2  C21  H21   single    0.970  0.020  1.090
 TQ2  C21  H21A  single    0.970  0.020  1.090
 TQ2  C21  H21B  single    0.970  0.020  1.090
 TQ2  C23  C22   single    1.526  0.020  1.526
 TQ2  C25  C22   single    1.523  0.020  1.523
 TQ2  C22  C24   single    1.527  0.020  1.527
 TQ2  C23  H23   single    0.970  0.020  1.090
 TQ2  C23  H23A  single    0.970  0.020  1.090
 TQ2  C23  H23B  single    0.970  0.020  1.090
 TQ2  C24  H24   single    0.970  0.020  1.090
 TQ2  C24  H24A  single    0.970  0.020  1.090
 TQ2  C24  H24B  single    0.970  0.020  1.090
 TQ2  C25  H25   single    0.970  0.020  1.090
 TQ2  C25  H25A  single    0.970  0.020  1.090
 TQ2  C25  H25B  single    0.970  0.020  1.090
 TQ2  C26  O27   double    1.201  0.020  1.201
 TQ2  C26  O28   single    1.325  0.020  1.325
 TQ2  O28  HO28  single    0.850  0.020  0.980

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
 TQ2  H01   C01  C06   121.29  3.000
 TQ2  H01   C01  C02   118.33  3.000
 TQ2  C06   C01  C02   120.39  3.000
 TQ2  N07   C02  C03   122.21  3.000
 TQ2  C03   C02  C01   119.62  3.000
 TQ2  N07   C02  C01   118.16  3.000
 TQ2  C10   C03  C04   123.65  3.000
 TQ2  C10   C03  C02   117.60  3.000
 TQ2  C04   C03  C02   118.74  3.000
 TQ2  H04   C04  C05   119.58  3.000
 TQ2  H04   C04  C03   119.83  3.000
 TQ2  C05   C04  C03   120.59  3.000
 TQ2  H05   C05  C06   119.67  3.000
 TQ2  H05   C05  C04   119.86  3.000
 TQ2  C06   C05  C04   120.47  3.000
 TQ2  H06   C06  C05   119.69  3.000
 TQ2  H06   C06  C01   120.14  3.000
 TQ2  C05   C06  C01   120.17  3.000
 TQ2  C08   N07  C02   119.94  3.000
 TQ2  C11   C08  C09   122.19  3.000
 TQ2  C09   C08  N07   122.41  3.000
 TQ2  C11   C08  N07   115.39  3.000
 TQ2  C13   C09  C10   121.16  3.000
 TQ2  C13   C09  C08   120.04  3.000
 TQ2  C10   C09  C08   118.78  3.000
 TQ2  C12   C10  C09   122.51  3.000
 TQ2  C12   C10  C03   118.47  3.000
 TQ2  C09   C10  C03   119.02  3.000
 TQ2  H11B  C11  H11A  107.77  3.000
 TQ2  H11B  C11  H11   108.44  3.000
 TQ2  H11A  C11  H11   107.02  3.000
 TQ2  H11B  C11  C08   109.06  3.000
 TQ2  H11A  C11  C08   113.07  3.000
 TQ2  H11   C11  C08   111.32  3.000
 TQ2  C19   C12  C15   118.57  3.000
 TQ2  C19   C12  C10   121.32  3.000
 TQ2  C15   C12  C10   120.10  3.000
 TQ2  H13   C13  C26   103.85  3.000
 TQ2  H13   C13  O14   111.97  3.000
 TQ2  C26   C13  O14   107.39  3.000
 TQ2  H13   C13  C09   107.39  3.000
 TQ2  C26   C13  C09   113.34  3.000
 TQ2  O14   C13  C09   112.63  3.000
 TQ2  C22   O14  C13   119.38  3.000
 TQ2  H15   C15  C16   119.88  3.000
 TQ2  H15   C15  C12   120.07  3.000
 TQ2  C16   C15  C12   120.05  3.000
 TQ2  H16   C16  C17   119.33  3.000
 TQ2  H16   C16  C15   119.16  3.000
 TQ2  C17   C16  C15   121.51  3.000
 TQ2  C20   C17  C18   120.73  3.000
 TQ2  C18   C17  C16   118.81  3.000
 TQ2  C20   C17  C16   120.46  3.000
 TQ2  C21   C18  C19   120.13  3.000
 TQ2  C21   C18  C17   120.63  3.000
 TQ2  C19   C18  C17   119.24  3.000
 TQ2  H19   C19  C18   118.83  3.000
 TQ2  H19   C19  C12   119.36  3.000
 TQ2  C18   C19  C12   121.81  3.000
 TQ2  H20B  C20  H20A  107.71  3.000
 TQ2  H20B  C20  H20   107.80  3.000
 TQ2  H20A  C20  H20   106.71  3.000
 TQ2  H20B  C20  C17   111.29  3.000
 TQ2  H20A  C20  C17   111.55  3.000
 TQ2  H20   C20  C17   111.55  3.000
 TQ2  H21B  C21  H21A  107.72  3.000
 TQ2  H21B  C21  H21   106.67  3.000
 TQ2  H21A  C21  H21   107.73  3.000
 TQ2  H21B  C21  C18   111.55  3.000
 TQ2  H21A  C21  C18   111.39  3.000
 TQ2  H21   C21  C18   111.55  3.000
 TQ2  C25   C22  C24   109.76  3.000
 TQ2  C24   C22  C23   110.66  3.000
 TQ2  C25   C22  C23   109.99  3.000
 TQ2  C24   C22  O14   111.02  3.000
 TQ2  C25   C22  O14   103.99  3.000
 TQ2  C23   C22  O14   111.22  3.000
 TQ2  H23B  C23  H23A  108.24  3.000
 TQ2  H23B  C23  H23   108.10  3.000
 TQ2  H23A  C23  H23   107.01  3.000
 TQ2  H23B  C23  C22   111.28  3.000
 TQ2  H23A  C23  C22   110.11  3.000
 TQ2  H23   C23  C22   111.94  3.000
 TQ2  H24B  C24  H24A  106.71  3.000
 TQ2  H24B  C24  H24   108.08  3.000
 TQ2  H24A  C24  H24   108.19  3.000
 TQ2  H24B  C24  C22   112.69  3.000
 TQ2  H24A  C24  C22   109.94  3.000
 TQ2  H24   C24  C22   111.03  3.000
 TQ2  H25B  C25  H25A  107.91  3.000
 TQ2  H25B  C25  H25   108.32  3.000
 TQ2  H25A  C25  H25   107.93  3.000
 TQ2  H25B  C25  C22   111.20  3.000
 TQ2  H25A  C25  C22   110.21  3.000
 TQ2  H25   C25  C22   111.13  3.000
 TQ2  O28   C26  O27   124.17  3.000
 TQ2  O28   C26  C13   112.04  3.000
 TQ2  O27   C26  C13   123.75  3.000
 TQ2  HO28  O28  C26   110.18  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
 TQ2  CONST_01  C04   C05  C06  C01    0.00   0.0  0
 TQ2  CONST_02  C08   N07  C02  C01  180.00   0.0  0
 TQ2  CONST_03  C04   C03  C02  C01    0.00   0.0  0
 TQ2  CONST_04  C10   C03  C02  C01  180.00   0.0  0
 TQ2  CONST_05  C05   C06  C01  C02    0.00   0.0  0
 TQ2  CONST_06  C09   C08  N07  C02    0.00   0.0  0
 TQ2  CONST_07  C05   C04  C03  C02    0.00   0.0  0
 TQ2  CONST_08  C09   C10  C03  C02    0.00   0.0  0
 TQ2  CONST_09  C12   C10  C03  C02  180.00   0.0  0
 TQ2  CONST_10  C06   C01  C02  C03    0.00   0.0  0
 TQ2  CONST_11  C08   N07  C02  C03    0.00   0.0  0
 TQ2  CONST_12  C06   C05  C04  C03    0.00   0.0  0
 TQ2  CONST_13  C08   C09  C10  C03    0.00   0.0  0
 TQ2  CONST_16  N07   C02  C03  C04  180.00   0.0  0
 TQ2  CONST_17  C09   C10  C03  C04  180.00   0.0  0
 TQ2  CONST_18  C12   C10  C03  C04    0.00   0.0  0
 TQ2  CONST_19  C10   C03  C04  C05  180.00   0.0  0
 TQ2  CONST_20  N07   C02  C01  C06  180.00   0.0  0
 TQ2  CONST_21  C10   C03  C02  N07    0.00   0.0  0
 TQ2  CONST_22  C10   C09  C08  N07    0.00   0.0  0
 TQ2  CONST_23  C12   C10  C09  C08  180.00   0.0  0
 TQ2  CONST_26  C16   C15  C12  C10  180.00   0.0  0
 TQ2  CONST_27  C18   C19  C12  C10  180.00   0.0  0
 TQ2  CONST_28  C17   C16  C15  C12    0.00   0.0  0
 TQ2  CONST_29  C17   C18  C19  C12    0.00   0.0  0
 TQ2  CONST_30  C18   C19  C12  C15    0.00   0.0  0
 TQ2  CONST_31  C18   C17  C16  C15    0.00   0.0  0
 TQ2  CONST_32  C19   C12  C15  C16    0.00   0.0  0
 TQ2  CONST_33  C19   C18  C17  C16    0.00   0.0  0
 TQ2  CONST_34  C11   C08  N07  C02  180.00   0.0  0
 TQ2  CONST_35  C13   C09  C10  C03  180.00   0.0  0
 TQ2  CONST_36  C13   C09  C08  N07  180.00   0.0  0
 TQ2  CONST_37  C11   C08  C09  C10  180.00   0.0  0
 TQ2  CONST_38  C13   C09  C10  C12    0.00   0.0  0
 TQ2  CONST_39  C21   C18  C19  C12  180.00   0.0  0
 TQ2  CONST_40  C20   C17  C16  C15  180.00   0.0  0
 TQ2  CONST_41  C21   C18  C17  C16  180.00   0.0  0
 TQ2  CONST_42  C20   C17  C18  C19  180.00   0.0  0
 TQ2  CONST_43  H05   C05  C06  C01  180.00   0.0  0
 TQ2  CONST_44  H06   C06  C01  C02  180.00   0.0  0
 TQ2  CONST_45  H04   C04  C03  C02  180.00   0.0  0
 TQ2  CONST_46  H01   C01  C02  C03  180.00   0.0  0
 TQ2  CONST_47  H15   C15  C12  C10    0.00   0.0  0
 TQ2  CONST_48  H19   C19  C12  C10    0.00   0.0  0
 TQ2  CONST_49  H16   C16  C15  C12  180.00   0.0  0
 TQ2  CONST_50  HO28  O28  C26  C13  180.00   0.0  0
 TQ2  Var_01    H11   C11  C08  N07  106.68  30.0  2
 TQ2  Var_02    H20   C20  C17  C16  123.78  30.0  2
 TQ2  Var_03    H21   C21  C18  C17   58.43  30.0  2
 TQ2  Var_04    C23   C22  O14  C13  -61.53  30.0  3
 TQ2  Var_05    H23   C23  C22  O14   67.92  30.0  3
 TQ2  Var_06    H25   C25  C22  O14   59.44  30.0  3
 TQ2  Var_07    H24   C24  C22  O14   54.94  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 TQ2  chir_01  C13  C09  O14  C26  positiv

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
 TQ2  plan-1  C10   0.020
 TQ2  plan-1  C12   0.020
 TQ2  plan-1  C15   0.020
 TQ2  plan-1  C16   0.020
 TQ2  plan-1  C17   0.020
 TQ2  plan-1  C18   0.020
 TQ2  plan-1  C19   0.020
 TQ2  plan-1  C20   0.020
 TQ2  plan-1  C21   0.020
 TQ2  plan-1  H15   0.020
 TQ2  plan-1  H16   0.020
 TQ2  plan-1  H19   0.020
 TQ2  plan-2  C01   0.020
 TQ2  plan-2  C02   0.020
 TQ2  plan-2  C03   0.020
 TQ2  plan-2  C04   0.020
 TQ2  plan-2  C05   0.020
 TQ2  plan-2  C06   0.020
 TQ2  plan-2  N07   0.020
 TQ2  plan-2  C08   0.020
 TQ2  plan-2  C09   0.020
 TQ2  plan-2  C10   0.020
 TQ2  plan-2  C11   0.020
 TQ2  plan-2  C12   0.020
 TQ2  plan-2  C13   0.020
 TQ2  plan-2  H01   0.020
 TQ2  plan-2  H04   0.020
 TQ2  plan-2  H05   0.020
 TQ2  plan-2  H06   0.020
 TQ2  plan-3  C13   0.020
 TQ2  plan-3  C26   0.020
 TQ2  plan-3  O27   0.020
 TQ2  plan-3  O28   0.020
 TQ2  plan-3  HO28  0.020

