# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May 27 07:55:00 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: 4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1onc(C)c1c2ccc3c(Nc4ccccc4C(C)(C)C)c(cnc3c2)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
 S5B  S5B  '4-[(2-tert-butylphenyl)amino]-7-(3,5-dimethyl-1,2-oxazol-4-yl)quinoline-3-carboxylic acid'  ligand  56  31  .  2021-08-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_S5B
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
 S5B  C01   C  CH3   0  -0.755   4.6386   1.7104   1.1570
 S5B  C02   C  CR5   0   0.252   5.0599   0.4594   0.4726
 S5B  N01   N  N     0  -0.178   6.3177   0.2074   0.2635
 S5B  O01   O  O     0  -0.342   6.3710  -1.0047  -0.3630
 S5B  C03   C  CR5   0   0.425   5.1412  -1.4921  -0.5219
 S5B  C04   C  CH3   0  -0.768   5.0009  -2.8037  -1.1936
 S5B  C05   C  CR5   0  -0.175   4.2416  -0.6075  -0.0095
 S5B  C06   C  CR6   0   0.065   2.7868  -0.7298   0.0515
 S5B  C07   C  CR16  0  -0.312   1.9600   0.3705  -0.2623
 S5B  C08   C  CR16  0  -0.264   0.5973   0.2739  -0.1910
 S5B  C09   C  CR66  0   0.047  -0.0363  -0.9318   0.1828
 S5B  C10   C  CR6   0   0.455  -1.4645  -1.1027   0.2616
 S5B  N02   N  NH1   0  -0.769  -2.3282  -0.0780   0.1043
 S5B  C11   C  CR6   0   0.142  -2.1279   1.2663   0.5123
 S5B  C12   C  CR16  0  -0.234  -1.6290   1.4739   1.7963
 S5B  C13   C  CR16  0  -0.274  -1.4265   2.7515   2.2846
 S5B  C14   C  CR16  0  -0.234  -1.7548   3.8318   1.4826
 S5B  C15   C  CR16  0  -0.340  -2.2682   3.6204   0.2115
 S5B  C16   C  CR6   0   0.167  -2.4639   2.3446  -0.3245
 S5B  C17   C  CT    0  -0.157  -2.9898   2.1726  -1.7557
 S5B  C18   C  CH3   0  -0.673  -3.2129   3.5272  -2.4387
 S5B  C19   C  CH3   0  -0.649  -1.9733   1.4072  -2.6163
 S5B  C20   C  CH3   0  -0.643  -4.3422   1.4431  -1.7660
 S5B  C21   C  CR6   0  -0.317  -1.9343  -2.4154   0.4603
 S5B  C22   C  CR16  0  -0.086  -0.9927  -3.4472   0.6750
 S5B  N1    N  N     0  -0.459   0.2973  -3.2985   0.6933
 S5B  C23   C  CR66  0   0.215   0.7851  -2.0567   0.4300
 S5B  C24   C  CR16  0  -0.392   2.1861  -1.9205   0.3897
 S5B  C1    C  C     0   0.571  -3.3674  -2.7214   0.4979
 S5B  O02   O  OH1   0  -0.593  -3.6339  -3.9860   0.7863
 S5B  O1    O  O     0  -0.473  -4.2567  -1.9149   0.2862
 S5B  H011  H  HCH3  0   0.262   4.1585   2.3974   0.4599
 S5B  H012  H  HCH3  0   0.261   3.9215   1.4960   1.9488
 S5B  H013  H  HCH3  0   0.268   5.4959   2.2191   1.5930
 S5B  H041  H  HCH3  0   0.277   5.7251  -2.9122  -2.0001
 S5B  H042  H  HCH3  0   0.275   5.1561  -3.6247  -0.4913
 S5B  H043  H  HCH3  0   0.267   4.0012  -2.9076  -1.6107
 S5B  H07   H  HCR6  0   0.258   2.4009   1.3022  -0.5893
 S5B  H24   H  HCR6  0   0.261   2.7765  -2.7932   0.6390
 S5B  H08   H  HCR6  0   0.280   0.0194   1.1450  -0.4554
 S5B  H02   H  HNH1  0   0.436  -3.2969  -0.3834   0.0890
 S5B  H12   H  HCR6  0   0.267  -1.3983   0.6157   2.4156
 S5B  H13   H  HCR6  0   0.260  -1.0313   2.8981   3.2810
 S5B  H14   H  HCR6  0   0.257  -1.6160   4.8435   1.8406
 S5B  H15   H  HCR6  0   0.260  -2.5102   4.4921  -0.3780
 S5B  H181  H  HCH3  0   0.233  -2.2967   4.1169  -2.4951
 S5B  H182  H  HCH3  0   0.242  -3.5522   3.3582  -3.4615
 S5B  H183  H  HCH3  0   0.234  -3.9765   4.1267  -1.9395
 S5B  H191  H  HCH3  0   0.241  -1.7776   0.4020  -2.2503
 S5B  H192  H  HCH3  0   0.233  -2.3515   1.3148  -3.6365
 S5B  H193  H  HCH3  0   0.227  -1.0229   1.9419  -2.6658
 S5B  H201  H  HCH3  0   0.233  -5.0624   1.9332  -1.1090
 S5B  H202  H  HCH3  0   0.235  -4.7558   1.4536  -2.7766
 S5B  H203  H  HCH3  0   0.218  -4.2689   0.3980  -1.4730
 S5B  H22   H  HCR6  0   0.274  -1.3529  -4.4528   0.8566
 S5B  HA    H  HOH1  0   0.491  -4.5921  -4.1287   0.7816

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
 S5B  C01  C02   single    1.487  0.020  1.487
 S5B  C02  N01   aromatic  1.300  0.020  1.300
 S5B  C02  C05   aromatic  1.428  0.020  1.428
 S5B  N01  O01   aromatic  1.366  0.020  1.366
 S5B  O01  C03   aromatic  1.332  0.020  1.332
 S5B  C03  C04   single    1.480  0.020  1.480
 S5B  C03  C05   aromatic  1.362  0.020  1.362
 S5B  C05  C06   single    1.461  0.020  1.461
 S5B  C06  C07   aromatic  1.412  0.020  1.412
 S5B  C06  C24   aromatic  1.376  0.020  1.376
 S5B  C07  C08   aromatic  1.368  0.020  1.368
 S5B  C08  C09   aromatic  1.412  0.020  1.412
 S5B  C09  C10   aromatic  1.441  0.020  1.441
 S5B  C09  C23   aromatic  1.415  0.020  1.415
 S5B  C10  N02   single    1.349  0.020  1.349
 S5B  C10  C21   aromatic  1.408  0.020  1.408
 S5B  N02  C11   single    1.419  0.020  1.419
 S5B  C11  C12   aromatic  1.393  0.020  1.393
 S5B  C11  C16   aromatic  1.406  0.020  1.406
 S5B  C12  C13   aromatic  1.383  0.020  1.383
 S5B  C13  C14   aromatic  1.385  0.020  1.385
 S5B  C14  C15   aromatic  1.387  0.020  1.387
 S5B  C15  C16   aromatic  1.398  0.020  1.398
 S5B  C16  C17   single    1.534  0.020  1.534
 S5B  C17  C18   single    1.533  0.020  1.533
 S5B  C17  C19   single    1.536  0.020  1.536
 S5B  C17  C20   single    1.537  0.020  1.537
 S5B  C21  C22   aromatic  1.413  0.020  1.413
 S5B  C21  C1    single    1.466  0.020  1.466
 S5B  C22  N1    aromatic  1.299  0.020  1.299
 S5B  N1   C23   aromatic  1.360  0.020  1.360
 S5B  C23  C24   aromatic  1.408  0.020  1.408
 S5B  C1   O02   single    1.324  0.020  1.324
 S5B  C1   O1    double    1.219  0.020  1.219
 S5B  C01  H011  single    0.970  0.020  1.090
 S5B  C01  H012  single    0.970  0.020  1.090
 S5B  C01  H013  single    0.970  0.020  1.090
 S5B  C04  H041  single    0.970  0.020  1.090
 S5B  C04  H042  single    0.970  0.020  1.090
 S5B  C04  H043  single    0.970  0.020  1.090
 S5B  C07  H07   single    0.930  0.020  1.080
 S5B  C24  H24   single    0.930  0.020  1.080
 S5B  C08  H08   single    0.930  0.020  1.080
 S5B  N02  H02   single    0.890  0.020  1.040
 S5B  C12  H12   single    0.930  0.020  1.080
 S5B  C13  H13   single    0.930  0.020  1.080
 S5B  C14  H14   single    0.930  0.020  1.080
 S5B  C15  H15   single    0.930  0.020  1.080
 S5B  C18  H181  single    0.970  0.020  1.090
 S5B  C18  H182  single    0.970  0.020  1.090
 S5B  C18  H183  single    0.970  0.020  1.090
 S5B  C19  H191  single    0.970  0.020  1.090
 S5B  C19  H192  single    0.970  0.020  1.090
 S5B  C19  H193  single    0.970  0.020  1.090
 S5B  C20  H201  single    0.970  0.020  1.090
 S5B  C20  H202  single    0.970  0.020  1.090
 S5B  C20  H203  single    0.970  0.020  1.090
 S5B  C22  H22   single    0.930  0.020  1.080
 S5B  O02  HA    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
 S5B  H013  C01  H012  108.63  3.000
 S5B  H013  C01  H011  107.98  3.000
 S5B  H012  C01  H011  107.39  3.000
 S5B  H013  C01  C02   110.77  3.000
 S5B  H012  C01  C02   110.82  3.000
 S5B  H011  C01  C02   111.14  3.000
 S5B  C05   C02  N01   110.81  3.000
 S5B  C05   C02  C01   128.42  3.000
 S5B  N01   C02  C01   120.75  3.000
 S5B  O01   N01  C02   106.48  3.000
 S5B  C03   O01  N01   110.08  3.000
 S5B  C05   C03  C04   133.13  3.000
 S5B  C05   C03  O01   109.10  3.000
 S5B  C04   C03  O01   117.76  3.000
 S5B  H043  C04  H042  107.79  3.000
 S5B  H043  C04  H041  108.51  3.000
 S5B  H042  C04  H041  107.87  3.000
 S5B  H043  C04  C03   110.22  3.000
 S5B  H042  C04  C03   111.16  3.000
 S5B  H041  C04  C03   111.17  3.000
 S5B  C06   C05  C03   128.25  3.000
 S5B  C06   C05  C02   128.23  3.000
 S5B  C03   C05  C02   103.51  3.000
 S5B  C24   C06  C07   118.26  3.000
 S5B  C24   C06  C05   121.16  3.000
 S5B  C07   C06  C05   120.57  3.000
 S5B  H07   C07  C08   118.87  3.000
 S5B  H07   C07  C06   119.99  3.000
 S5B  C08   C07  C06   121.12  3.000
 S5B  H08   C08  C09   120.94  3.000
 S5B  H08   C08  C07   117.65  3.000
 S5B  C09   C08  C07   121.40  3.000
 S5B  C23   C09  C10   118.15  3.000
 S5B  C23   C09  C08   117.68  3.000
 S5B  C10   C09  C08   124.09  3.000
 S5B  C21   C10  N02   120.71  3.000
 S5B  C21   C10  C09   116.68  3.000
 S5B  N02   C10  C09   122.56  3.000
 S5B  H02   N02  C11   115.07  3.000
 S5B  H02   N02  C10   112.58  3.000
 S5B  C11   N02  C10   126.55  3.000
 S5B  C16   C11  C12   121.33  3.000
 S5B  C16   C11  N02   121.46  3.000
 S5B  C12   C11  N02   117.18  3.000
 S5B  H12   C12  C13   119.93  3.000
 S5B  H12   C12  C11   119.02  3.000
 S5B  C13   C12  C11   121.05  3.000
 S5B  H13   C13  C14   120.94  3.000
 S5B  H13   C13  C12   120.27  3.000
 S5B  C14   C13  C12   118.79  3.000
 S5B  H14   C14  C15   119.55  3.000
 S5B  H14   C14  C13   120.49  3.000
 S5B  C15   C14  C13   119.96  3.000
 S5B  H15   C15  C16   119.75  3.000
 S5B  H15   C15  C14   117.40  3.000
 S5B  C16   C15  C14   122.85  3.000
 S5B  C17   C16  C15   120.54  3.000
 S5B  C17   C16  C11   123.45  3.000
 S5B  C15   C16  C11   116.01  3.000
 S5B  C20   C17  C19   110.00  3.000
 S5B  C20   C17  C18   106.76  3.000
 S5B  C19   C17  C18   106.67  3.000
 S5B  C20   C17  C16   111.17  3.000
 S5B  C19   C17  C16   110.59  3.000
 S5B  C18   C17  C16   111.49  3.000
 S5B  H183  C18  H182  107.24  3.000
 S5B  H183  C18  H181  108.31  3.000
 S5B  H182  C18  H181  107.25  3.000
 S5B  H183  C18  C17   112.53  3.000
 S5B  H182  C18  C17   109.04  3.000
 S5B  H181  C18  C17   112.23  3.000
 S5B  H193  C19  H192  107.49  3.000
 S5B  H193  C19  H191  108.14  3.000
 S5B  H192  C19  H191  107.37  3.000
 S5B  H193  C19  C17   110.95  3.000
 S5B  H192  C19  C17   109.66  3.000
 S5B  H191  C19  C17   113.02  3.000
 S5B  H203  C20  H202  106.50  3.000
 S5B  H203  C20  H201  108.29  3.000
 S5B  H202  C20  H201  107.63  3.000
 S5B  H203  C20  C17   113.26  3.000
 S5B  H202  C20  C17   109.58  3.000
 S5B  H201  C20  C17   111.32  3.000
 S5B  C1    C21  C22   119.67  3.000
 S5B  C1    C21  C10   121.62  3.000
 S5B  C22   C21  C10   118.66  3.000
 S5B  H22   C22  N1    115.73  3.000
 S5B  H22   C22  C21   118.79  3.000
 S5B  N1    C22  C21   125.48  3.000
 S5B  C23   N1   C22   117.27  3.000
 S5B  C24   C23  N1    116.79  3.000
 S5B  C24   C23  C09   119.72  3.000
 S5B  N1    C23  C09   123.49  3.000
 S5B  H24   C24  C23   117.25  3.000
 S5B  H24   C24  C06   121.07  3.000
 S5B  C23   C24  C06   121.68  3.000
 S5B  O1    C1   O02   121.52  3.000
 S5B  O1    C1   C21   124.79  3.000
 S5B  O02   C1   C21   113.69  3.000
 S5B  HA    O02  C1    109.80  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
 S5B  CONST_01  C03   O01  N01  C02     0.00   0.0  0
 S5B  CONST_02  O01   C03  C05  C02     0.00   0.0  0
 S5B  CONST_05  C03   C05  C02  N01     0.00   0.0  0
 S5B  CONST_06  C06   C05  C02  N01   180.00   0.0  0
 S5B  CONST_07  C05   C03  O01  N01     0.00   0.0  0
 S5B  CONST_08  C05   C02  N01  O01     0.00   0.0  0
 S5B  CONST_09  C06   C05  C03  O01   180.00   0.0  0
 S5B  CONST_12  C08   C07  C06  C05   180.00   0.0  0
 S5B  CONST_13  C23   C24  C06  C05   180.00   0.0  0
 S5B  CONST_14  C09   C08  C07  C06     0.00   0.0  0
 S5B  CONST_15  C09   C23  C24  C06     0.00   0.0  0
 S5B  CONST_16  N1    C23  C24  C06   180.00   0.0  0
 S5B  CONST_17  C23   C24  C06  C07     0.00   0.0  0
 S5B  CONST_18  C10   C09  C08  C07   180.00   0.0  0
 S5B  CONST_19  C23   C09  C08  C07     0.00   0.0  0
 S5B  CONST_20  C24   C06  C07  C08     0.00   0.0  0
 S5B  CONST_21  C21   C10  C09  C08   180.00   0.0  0
 S5B  CONST_22  N1    C23  C09  C08   180.00   0.0  0
 S5B  CONST_23  C24   C23  C09  C08     0.00   0.0  0
 S5B  CONST_24  C22   C21  C10  C09     0.00   0.0  0
 S5B  CONST_25  C22   N1   C23  C09     0.00   0.0  0
 S5B  CONST_26  N1    C23  C09  C10     0.00   0.0  0
 S5B  CONST_27  C24   C23  C09  C10   180.00   0.0  0
 S5B  CONST_28  N1    C22  C21  C10     0.00   0.0  0
 S5B  CONST_29  C14   C13  C12  C11     0.00   0.0  0
 S5B  CONST_30  C14   C15  C16  C11     0.00   0.0  0
 S5B  CONST_31  C15   C16  C11  C12     0.00   0.0  0
 S5B  CONST_32  C15   C14  C13  C12     0.00   0.0  0
 S5B  CONST_33  C16   C11  C12  C13     0.00   0.0  0
 S5B  CONST_34  C16   C15  C14  C13     0.00   0.0  0
 S5B  CONST_35  C23   C09  C10  C21     0.00   0.0  0
 S5B  CONST_36  C23   N1   C22  C21     0.00   0.0  0
 S5B  CONST_37  C24   C23  N1   C22   180.00   0.0  0
 S5B  CONST_38  O01   N01  C02  C01   180.00   0.0  0
 S5B  CONST_39  C03   C05  C02  C01   180.00   0.0  0
 S5B  CONST_40  C06   C05  C02  C01     0.00   0.0  0
 S5B  CONST_41  C04   C03  C05  C02   180.00   0.0  0
 S5B  CONST_42  C04   C03  O01  N01   180.00   0.0  0
 S5B  CONST_43  C06   C05  C03  C04     0.00   0.0  0
 S5B  CONST_44  N02   C10  C09  C08     0.00   0.0  0
 S5B  CONST_45  C1    C21  C10  C09   180.00   0.0  0
 S5B  CONST_46  C23   C09  C10  N02   180.00   0.0  0
 S5B  CONST_47  C22   C21  C10  N02   180.00   0.0  0
 S5B  CONST_48  C13   C12  C11  N02   180.00   0.0  0
 S5B  CONST_49  C15   C16  C11  N02   180.00   0.0  0
 S5B  CONST_50  C17   C16  C11  C12   180.00   0.0  0
 S5B  CONST_51  C17   C16  C15  C14   180.00   0.0  0
 S5B  CONST_52  C1    C21  C22  N1    180.00   0.0  0
 S5B  CONST_53  H07   C07  C06  C05     0.00   0.0  0
 S5B  CONST_54  H24   C24  C06  C05     0.00   0.0  0
 S5B  CONST_55  H08   C08  C07  C06   180.00   0.0  0
 S5B  CONST_56  H22   C22  C21  C10   180.00   0.0  0
 S5B  CONST_57  H13   C13  C12  C11   180.00   0.0  0
 S5B  CONST_58  H15   C15  C16  C11   180.00   0.0  0
 S5B  CONST_59  H14   C14  C13  C12   180.00   0.0  0
 S5B  CONST_60  H12   C12  C13  C14   180.00   0.0  0
 S5B  CONST_61  HA    O02  C1   C21   180.00   0.0  0
 S5B  Var_01    C11   N02  C10  C09   -34.64  30.0  2
 S5B  Var_02    C12   C11  N02  C10   -46.11  30.0  2
 S5B  Var_03    O02   C1   C21  C10  -175.52  30.0  2
 S5B  Var_04    C18   C17  C16  C11  -177.64  30.0  2
 S5B  Var_05    H011  C01  C02  N01   109.01  30.0  2
 S5B  Var_06    H041  C04  C03  O01   -37.22  30.0  2
 S5B  Var_07    H181  C18  C17  C16    59.37  30.0  3
 S5B  Var_08    H191  C19  C17  C16    61.62  30.0  3
 S5B  Var_09    H201  C20  C17  C16    53.47  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
 S5B  plan-1  C01  0.020
 S5B  plan-1  C02  0.020
 S5B  plan-1  N01  0.020
 S5B  plan-1  O01  0.020
 S5B  plan-1  C03  0.020
 S5B  plan-1  C04  0.020
 S5B  plan-1  C05  0.020
 S5B  plan-1  C06  0.020
 S5B  plan-2  N02  0.020
 S5B  plan-2  C11  0.020
 S5B  plan-2  C12  0.020
 S5B  plan-2  C13  0.020
 S5B  plan-2  C14  0.020
 S5B  plan-2  C15  0.020
 S5B  plan-2  C16  0.020
 S5B  plan-2  C17  0.020
 S5B  plan-2  H12  0.020
 S5B  plan-2  H13  0.020
 S5B  plan-2  H14  0.020
 S5B  plan-2  H15  0.020
 S5B  plan-3  C05  0.020
 S5B  plan-3  C06  0.020
 S5B  plan-3  C07  0.020
 S5B  plan-3  C08  0.020
 S5B  plan-3  C09  0.020
 S5B  plan-3  C10  0.020
 S5B  plan-3  N02  0.020
 S5B  plan-3  C21  0.020
 S5B  plan-3  C22  0.020
 S5B  plan-3  N1   0.020
 S5B  plan-3  C23  0.020
 S5B  plan-3  C24  0.020
 S5B  plan-3  C1   0.020
 S5B  plan-3  H07  0.020
 S5B  plan-3  H24  0.020
 S5B  plan-3  H08  0.020
 S5B  plan-3  H22  0.020
 S5B  plan-4  C21  0.020
 S5B  plan-4  C1   0.020
 S5B  plan-4  O02  0.020
 S5B  plan-4  O1   0.020
 S5B  plan-4  HA   0.020

