# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 07:21:38 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  55  31  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

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  -0.753   4.6870   1.7018   1.1861
 S5B  C02   C  CR5    0   0.250   5.1143   0.4428   0.5200
 S5B  N01   N  N      0  -0.180   6.3741   0.1870   0.3267
 S5B  O01   O  O      0  -0.344   6.4318  -1.0316  -0.2866
 S5B  C03   C  CR5    0   0.421   5.2009  -1.5168  -0.4547
 S5B  C04   C  CH3    0  -0.765   5.0639  -2.8341  -1.1161
 S5B  C05   C  CR5    0  -0.176   4.2981  -0.6264   0.0397
 S5B  C06   C  CR6    0   0.055   2.8408  -0.7435   0.0892
 S5B  C07   C  CR16   0  -0.315   2.0228   0.3508  -0.2738
 S5B  C08   C  CR16   0  -0.273   0.6593   0.2615  -0.2153
 S5B  C09   C  CR66   0   0.043   0.0170  -0.9286   0.1941
 S5B  C10   C  CR6    0   0.406  -1.4096  -1.0875   0.2649
 S5B  N02   N  NH1    0  -0.772  -2.2744  -0.0656   0.0278
 S5B  C11   C  C      0   0.156  -2.1109   1.2629   0.4769
 S5B  C12   C  C1     0  -0.245  -1.5957   1.4651   1.7578
 S5B  C13   C  C1     0  -0.275  -1.4381   2.7363   2.2787
 S5B  C14   C  C1     0  -0.243  -1.8256   3.8252   1.5157
 S5B  C15   C  C1     0  -0.342  -2.3495   3.6246   0.2468
 S5B  C16   C  C      0   0.153  -2.4985   2.3566  -0.3212
 S5B  C17   C  CT     0  -0.151  -3.0306   2.2037  -1.7520
 S5B  C18   C  CH3    0  -0.672  -3.3052   3.5655  -2.4012
 S5B  C19   C  CH3    0  -0.648  -1.9945   1.4946  -2.6375
 S5B  C20   C  CH3    0  -0.646  -4.3565   1.4279  -1.7726
 S5B  C21   C  CR6    0  -0.350  -1.9057  -2.3718   0.5194
 S5B  C22   C  CR16   0  -0.115  -0.9783  -3.3929   0.7846
 S5B  N1    N  N      0  -0.468   0.3234  -3.2688   0.8061
 S5B  C23   C  CR66   0   0.200   0.8276  -2.0493   0.4957
 S5B  C24   C  CR16   0  -0.392   2.2331  -1.9179   0.4644
 S5B  C1    C  C      0   0.462  -3.3825  -2.7032   0.5670
 S5B  O02   O  OC    -1  -0.569  -3.7002  -3.8620   0.8708
 S5B  O1    O  O      0  -0.601  -4.1922  -1.7763   0.2903
 S5B  H011  H  HCH3   0   0.261   4.2061   2.3770   0.4779
 S5B  H012  H  HCH3   0   0.260   3.9677   1.4954   1.9780
 S5B  H013  H  HCH3   0   0.266   5.5408   2.2197   1.6181
 S5B  H041  H  HCH3   0   0.274   5.7759  -2.9401  -1.9340
 S5B  H042  H  HCH3   0   0.273   5.2385  -3.6500  -0.4125
 S5B  H043  H  HCH3   0   0.266   4.0586  -2.9497  -1.5160
 S5B  H07   H  HCR6   0   0.251   2.4754   1.2677  -0.6269
 S5B  H24   H  HCR6   0   0.252   2.8190  -2.7816   0.7545
 S5B  H08   H  HCR6   0   0.273   0.0820   1.1227  -0.5156
 S5B  H02   H  HNH1   0   0.431  -3.2393  -0.4432   0.0516
 S5B  H12   H  H      0   0.258  -1.3178   0.6030   2.3524
 S5B  H13   H  H      0   0.254  -1.0314   2.8710   3.2726
 S5B  H14   H  H      0   0.250  -1.7228   4.8318   1.8999
 S5B  H15   H  H      0   0.254  -2.6360   4.5008  -0.3159
 S5B  H181  H  HCH3   0   0.231  -2.4114   4.1901  -2.4442
 S5B  H182  H  HCH3   0   0.239  -3.6410   3.4100  -3.4274
 S5B  H183  H  HCH3   0   0.231  -4.0886   4.1245  -1.8857
 S5B  H191  H  HCH3   0   0.244  -1.7627   0.4915  -2.2881
 S5B  H192  H  HCH3   0   0.227  -2.3773   1.4108  -3.6571
 S5B  H193  H  HCH3   0   0.223  -1.0646   2.0650  -2.6819
 S5B  H201  H  HCH3   0   0.227  -5.0932   1.8895  -1.1126
 S5B  H202  H  HCH3   0   0.228  -4.7702   1.4342  -2.7837
 S5B  H203  H  HCH3   0   0.228  -4.2472   0.3852  -1.4833
 S5B  H22   H  HCR6   0   0.252  -1.3686  -4.3784   1.0135

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  1.365  0.020  1.365
 S5B  O01  C03   aromatic  1.334  0.020  1.334
 S5B  C03  C04   single    1.480  0.020  1.480
 S5B  C03  C05   aromatic  1.361  0.020  1.361
 S5B  C05  C06   single    1.463  0.020  1.463
 S5B  C06  C07   aromatic  1.414  0.020  1.414
 S5B  C06  C24   aromatic  1.375  0.020  1.375
 S5B  C07  C08   aromatic  1.368  0.020  1.368
 S5B  C08  C09   aromatic  1.413  0.020  1.413
 S5B  C09  C10   aromatic  1.437  0.020  1.437
 S5B  C09  C23   aromatic  1.416  0.020  1.416
 S5B  C10  N02   single    1.360  0.020  1.360
 S5B  C10  C21   aromatic  1.400  0.020  1.400
 S5B  N02  C11   single    1.412  0.020  1.412
 S5B  C11  C12   aromatic  1.395  0.020  1.395
 S5B  C11  C16   aromatic  1.408  0.020  1.408
 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  1.397  0.020  1.397
 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    1.536  0.020  1.536
 S5B  C21  C22   aromatic  1.405  0.020  1.405
 S5B  C21  C1    single    1.514  0.020  1.514
 S5B  C22  N1    aromatic  1.308  0.020  1.308
 S5B  N1   C23   aromatic  1.356  0.020  1.356
 S5B  C23  C24   aromatic  1.412  0.020  1.412
 S5B  C1   O02   deloc     1.239  0.020  1.239
 S5B  C1   O1    deloc     1.262  0.020  1.262
 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

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  108.64  3.000
 S5B  H013  C01  H011  108.02  3.000
 S5B  H012  C01  H011  107.35  3.000
 S5B  H013  C01  C02   110.81  3.000
 S5B  H012  C01  C02   110.79  3.000
 S5B  H011  C01  C02   111.11  3.000
 S5B  C05   C02  N01   110.88  3.000
 S5B  C05   C02  C01   128.33  3.000
 S5B  N01   C02  C01   120.78  3.000
 S5B  O01   N01  C02   106.46  3.000
 S5B  C03   O01  N01   110.02  3.000
 S5B  C05   C03  C04   133.08  3.000
 S5B  C05   C03  O01   109.17  3.000
 S5B  C04   C03  O01   117.74  3.000
 S5B  H043  C04  H042  107.77  3.000
 S5B  H043  C04  H041  108.51  3.000
 S5B  H042  C04  H041  107.86  3.000
 S5B  H043  C04  C03   110.13  3.000
 S5B  H042  C04  C03   111.25  3.000
 S5B  H041  C04  C03   111.19  3.000
 S5B  C06   C05  C03   128.37  3.000
 S5B  C06   C05  C02   128.16  3.000
 S5B  C03   C05  C02   103.46  3.000
 S5B  C24   C06  C07   118.40  3.000
 S5B  C24   C06  C05   121.20  3.000
 S5B  C07   C06  C05   120.39  3.000
 S5B  H07   C07  C08   119.10  3.000
 S5B  H07   C07  C06   119.86  3.000
 S5B  C08   C07  C06   121.02  3.000
 S5B  H08   C08  C09   120.63  3.000
 S5B  H08   C08  C07   117.98  3.000
 S5B  C09   C08  C07   121.37  3.000
 S5B  C23   C09  C10   118.06  3.000
 S5B  C23   C09  C08   117.92  3.000
 S5B  C10   C09  C08   123.96  3.000
 S5B  C21   C10  N02   119.72  3.000
 S5B  C21   C10  C09   117.52  3.000
 S5B  N02   C10  C09   122.67  3.000
 S5B  H02   N02  C11   116.32  3.000
 S5B  H02   N02  C10   108.32  3.000
 S5B  C11   N02  C10   125.32  3.000
 S5B  C16   C11  C12   120.62  3.000
 S5B  C16   C11  N02   121.24  3.000
 S5B  C12   C11  N02   118.10  3.000
 S5B  H12   C12  C13   119.70  3.000
 S5B  H12   C12  C11   118.90  3.000
 S5B  C13   C12  C11   121.40  3.000
 S5B  H13   C13  C14   120.88  3.000
 S5B  H13   C13  C12   120.21  3.000
 S5B  C14   C13  C12   118.91  3.000
 S5B  H14   C14  C15   119.67  3.000
 S5B  H14   C14  C13   120.60  3.000
 S5B  C15   C14  C13   119.73  3.000
 S5B  H15   C15  C16   119.74  3.000
 S5B  H15   C15  C14   117.35  3.000
 S5B  C16   C15  C14   122.90  3.000
 S5B  C17   C16  C15   120.43  3.000
 S5B  C17   C16  C11   123.13  3.000
 S5B  C15   C16  C11   116.42  3.000
 S5B  C20   C17  C19   109.96  3.000
 S5B  C20   C17  C18   106.75  3.000
 S5B  C19   C17  C18   106.66  3.000
 S5B  C20   C17  C16   111.23  3.000
 S5B  C19   C17  C16   110.46  3.000
 S5B  C18   C17  C16   111.62  3.000
 S5B  H183  C18  H182  107.23  3.000
 S5B  H183  C18  H181  108.26  3.000
 S5B  H182  C18  H181  107.26  3.000
 S5B  H183  C18  C17   112.54  3.000
 S5B  H182  C18  C17   109.07  3.000
 S5B  H181  C18  C17   112.23  3.000
 S5B  H193  C19  H192  107.50  3.000
 S5B  H193  C19  H191  108.28  3.000
 S5B  H192  C19  H191  107.69  3.000
 S5B  H193  C19  C17   110.90  3.000
 S5B  H192  C19  C17   109.69  3.000
 S5B  H191  C19  C17   112.60  3.000
 S5B  H203  C20  H202  106.85  3.000
 S5B  H203  C20  H201  108.20  3.000
 S5B  H202  C20  H201  107.56  3.000
 S5B  H203  C20  C17   113.19  3.000
 S5B  H202  C20  C17   109.65  3.000
 S5B  H201  C20  C17   111.15  3.000
 S5B  C1    C21  C22   118.61  3.000
 S5B  C1    C21  C10   123.51  3.000
 S5B  C22   C21  C10   117.85  3.000
 S5B  H22   C22  N1    116.17  3.000
 S5B  H22   C22  C21   117.57  3.000
 S5B  N1    C22  C21   126.25  3.000
 S5B  C23   N1   C22   116.86  3.000
 S5B  C24   C23  N1    117.33  3.000
 S5B  C24   C23  C09   119.44  3.000
 S5B  N1    C23  C09   123.23  3.000
 S5B  H24   C24  C23   117.27  3.000
 S5B  H24   C24  C06   121.01  3.000
 S5B  C23   C24  C06   121.71  3.000
 S5B  O1    C1   O02   125.19  3.000
 S5B  O1    C1   C21   117.27  3.000
 S5B  O02   C1   C21   117.54  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  Var_01    C11   N02  C10  C09   -41.38  30.0  2
 S5B  Var_02    C12   C11  N02  C10   -39.13  30.0  2
 S5B  Var_03    O02   C1   C21  C10  -176.30  30.0  2
 S5B  Var_04    C18   C17  C16  C11  -177.11  30.0  2
 S5B  Var_05    H011  C01  C02  N01   109.57  30.0  2
 S5B  Var_06    H041  C04  C03  O01   -39.00  30.0  2
 S5B  Var_07    H181  C18  C17  C16    58.96  30.0  3
 S5B  Var_08    H191  C19  C17  C16    61.25  30.0  3
 S5B  Var_09    H201  C20  C17  C16    54.67  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

