# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 23:27:04 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: [(4-{(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl}phenyl)amino](oxo)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C(=O)Nc1ccc(C[C@@H](c2oc3ccccc3n2)[S](=O)(=O)Nc4ccc(F)cc4)cc1
#
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
 1CG  1CG  '[(4-{(2S)-2-(1,3-benzoxazol-2-yl)-2-[(4-fluorophenyl)sulfamoyl]ethyl}phenyl)amino](oxo)acetic acid'  ligand  52  34  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1CG
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
 1CG  C4   C  CR16  0  -0.281  -3.5120   2.0983   1.0220
 1CG  C5   C  CR6   0   0.274  -2.1370   2.0097   1.2265
 1CG  C6   C  CR16  0  -0.278  -1.2881   2.9170   0.5984
 1CG  C13  C  CR5   0   0.529  -2.2545  -0.7069  -0.2638
 1CG  C15  C  CR6   0   0.106   1.4452  -1.7690  -0.2871
 1CG  C17  C  CR16  0  -0.295   3.5414  -0.9721  -1.2166
 1CG  C20  C  CR16  0  -0.284   2.1540  -2.3378   0.7649
 1CG  C22  C  C     0   0.431   6.5415  -0.8962  -0.7889
 1CG  C28  C  CR56  0   0.152  -4.3008  -1.1880  -0.1185
 1CG  O26  O  OH1   0  -0.563   8.8473  -0.5272  -1.0288
 1CG  C23  C  C     0   0.470   7.9633  -1.0811  -0.2369
 1CG  O25  O  O     0  -0.412   8.1980  -1.6637   0.7895
 1CG  O24  O  O     0  -0.431   6.3428  -0.2832  -1.8158
 1CG  C18  C  CR6   0   0.368   4.2399  -1.5443  -0.1529
 1CG  C16  C  CR16  0  -0.291   2.1619  -1.0937  -1.2684
 1CG  C19  C  CR16  0  -0.331   3.5312  -2.2316   0.8320
 1CG  C14  C  CH2   0  -0.503  -0.0514  -1.8770  -0.3725
 1CG  C12  C  CH1   0  -0.602  -0.7893  -0.5581  -0.0824
 1CG  S9   S  S     0   1.373  -0.4126  -0.0135   1.6276
 1CG  O10  O  OS    0  -0.637  -0.5010  -1.1510   2.5244
 1CG  O11  O  OS    0  -0.628   0.8176   0.7505   1.5511
 1CG  N8   N  NC1   0  -0.804  -1.6402   1.0061   2.0902
 1CG  C3   C  CR16  0  -0.394  -4.0393   3.0724   0.1910
 1CG  C2   C  CR6   0   0.524  -3.1751   3.9415  -0.4448
 1CG  F7   F  F     0  -0.314  -3.6769   4.8765  -1.2663
 1CG  C1   C  CR16  0  -0.402  -1.8094   3.8795  -0.2530
 1CG  O30  O  O     0  -0.431  -2.8105  -0.0836  -1.3212
 1CG  C29  C  CR56  0   0.347  -4.1315  -0.3812  -1.2379
 1CG  C34  C  CR16  0  -0.330  -5.1623   0.0189  -2.0640
 1CG  C33  C  CR16  0  -0.265  -6.4213  -0.4428  -1.7076
 1CG  C32  C  CR16  0  -0.263  -6.6194  -1.2567  -0.5841
 1CG  C31  C  CR16  0  -0.321  -5.5672  -1.6431   0.2300
 1CG  N27  N  N     0  -0.410  -3.0633  -1.3747   0.4740
 1CG  H1   H  HCR6  0   0.289  -4.1828   1.4070   1.5172
 1CG  H2   H  HCR6  0   0.291  -0.2219   2.8927   0.7708
 1CG  H3   H  HCR6  0   0.283   4.0532  -0.4430  -2.0033
 1CG  H4   H  HCR6  0   0.260   1.6303  -2.8760   1.5442
 1CG  H5   H  HOH1  0   0.498   9.7427  -0.6483  -0.6759
 1CG  H6   H  HNH1  0   0.427   5.9954  -1.9469   0.8216
 1CG  H7   H  HCR6  0   0.258   1.6371  -0.6490  -2.1059
 1CG  H8   H  HCR6  0   0.275   4.0616  -2.6855   1.6606
 1CG  H9   H  HCH2  0   0.302  -0.3389  -2.1680  -1.3857
 1CG  H10  H  HCH2  0   0.291  -0.4273  -2.6546   0.2925
 1CG  H11  H  HCH1  0   0.359  -0.4191   0.2360  -0.7346
 1CG  H12  H  HNC1  0   0.428  -2.3571   0.5029   2.6013
 1CG  H13  H  HCR6  0   0.287  -5.1074   3.1400   0.0341
 1CG  H14  H  HCR6  0   0.289  -1.1528   4.5815  -0.7495
 1CG  H15  H  HCR6  0   0.281  -5.0048   0.6528  -2.9256
 1CG  H16  H  HCR6  0   0.269  -7.2738  -0.1653  -2.3131
 1CG  H17  H  HCR6  0   0.266  -7.6219  -1.5880  -0.3487
 1CG  H18  H  HCR6  0   0.271  -5.7214  -2.2684   1.0989
 1CG  N21  N  NH1   0  -0.730   5.6291  -1.4853  -0.0002

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
 1CG  C1   C6   aromatic  1.387  0.020  1.387
 1CG  C1   C2   aromatic  1.381  0.020  1.381
 1CG  F7   C2   single    1.342  0.020  1.342
 1CG  C6   C5   aromatic  1.392  0.020  1.392
 1CG  C2   C3   aromatic  1.381  0.020  1.381
 1CG  C5   N8   single    1.414  0.020  1.414
 1CG  C5   C4   aromatic  1.393  0.020  1.393
 1CG  O10  S9   double    1.451  0.020  1.451
 1CG  C3   C4   aromatic  1.385  0.020  1.385
 1CG  N8   S9   single    1.661  0.020  1.661
 1CG  S9   O11  double    1.450  0.020  1.450
 1CG  S9   C12  single    1.834  0.020  1.834
 1CG  C12  C14  single    1.539  0.020  1.539
 1CG  C12  C13  single    1.484  0.020  1.484
 1CG  C14  C15  single    1.503  0.020  1.503
 1CG  C16  C15  aromatic  1.390  0.020  1.390
 1CG  C16  C17  aromatic  1.386  0.020  1.386
 1CG  C13  O30  aromatic  1.348  0.020  1.348
 1CG  C13  N27  aromatic  1.282  0.020  1.282
 1CG  C15  C20  aromatic  1.390  0.020  1.390
 1CG  O30  C29  aromatic  1.357  0.020  1.357
 1CG  N27  C28  aromatic  1.385  0.020  1.385
 1CG  C17  C18  aromatic  1.395  0.020  1.395
 1CG  C20  C19  aromatic  1.383  0.020  1.383
 1CG  C29  C28  aromatic  1.390  0.020  1.390
 1CG  C29  C34  aromatic  1.380  0.020  1.380
 1CG  C28  C31  aromatic  1.390  0.020  1.390
 1CG  C18  C19  aromatic  1.395  0.020  1.395
 1CG  C18  N21  single    1.399  0.020  1.399
 1CG  C34  C33  aromatic  1.388  0.020  1.388
 1CG  C31  C32  aromatic  1.385  0.020  1.385
 1CG  N21  C22  single    1.342  0.020  1.342
 1CG  C33  C32  aromatic  1.401  0.020  1.401
 1CG  C22  C23  single    1.536  0.020  1.536
 1CG  C22  O24  double    1.212  0.020  1.212
 1CG  O25  C23  double    1.203  0.020  1.203
 1CG  C23  O26  single    1.310  0.020  1.310
 1CG  C4   H1   single    0.930  0.020  1.080
 1CG  C6   H2   single    0.930  0.020  1.080
 1CG  C17  H3   single    0.930  0.020  1.080
 1CG  C20  H4   single    0.930  0.020  1.080
 1CG  O26  H5   single    0.850  0.020  0.980
 1CG  N21  H6   single    0.860  0.020  1.020
 1CG  C16  H7   single    0.930  0.020  1.080
 1CG  C19  H8   single    0.930  0.020  1.080
 1CG  C14  H9   single    0.970  0.020  1.090
 1CG  C14  H10  single    0.970  0.020  1.090
 1CG  C12  H11  single    0.970  0.020  1.090
 1CG  N8   H12  single    0.890  0.020  1.040
 1CG  C3   H13  single    0.930  0.020  1.080
 1CG  C1   H14  single    0.930  0.020  1.080
 1CG  C34  H15  single    0.930  0.020  1.080
 1CG  C33  H16  single    0.930  0.020  1.080
 1CG  C32  H17  single    0.930  0.020  1.080
 1CG  C31  H18  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
 1CG  H1   C4   C3   119.17  3.000
 1CG  H1   C4   C5   120.25  3.000
 1CG  C3   C4   C5   120.58  3.000
 1CG  N8   C5   C6   121.59  3.000
 1CG  N8   C5   C4   118.78  3.000
 1CG  C6   C5   C4   119.62  3.000
 1CG  H2   C6   C1   118.99  3.000
 1CG  H2   C6   C5   121.00  3.000
 1CG  C1   C6   C5   120.01  3.000
 1CG  N27  C13  O30  115.61  3.000
 1CG  N27  C13  C12  127.21  3.000
 1CG  O30  C13  C12  117.19  3.000
 1CG  C14  C15  C16  120.54  3.000
 1CG  C16  C15  C20  118.03  3.000
 1CG  C14  C15  C20  121.42  3.000
 1CG  H3   C17  C16  119.25  3.000
 1CG  H3   C17  C18  121.35  3.000
 1CG  C16  C17  C18  119.40  3.000
 1CG  H4   C20  C19  119.02  3.000
 1CG  H4   C20  C15  120.11  3.000
 1CG  C19  C20  C15  120.87  3.000
 1CG  N21  C22  O24  127.46  3.000
 1CG  O24  C22  C23  121.13  3.000
 1CG  N21  C22  C23  111.42  3.000
 1CG  N27  C28  C31  131.51  3.000
 1CG  C31  C28  C29  120.19  3.000
 1CG  N27  C28  C29  108.30  3.000
 1CG  H5   O26  C23  110.50  3.000
 1CG  O25  C23  O26  126.08  3.000
 1CG  O26  C23  C22  110.88  3.000
 1CG  O25  C23  C22  123.04  3.000
 1CG  C19  C18  N21  116.64  3.000
 1CG  N21  C18  C17  124.27  3.000
 1CG  C19  C18  C17  119.09  3.000
 1CG  H7   C16  C17  118.35  3.000
 1CG  H7   C16  C15  119.68  3.000
 1CG  C17  C16  C15  121.97  3.000
 1CG  H8   C19  C18  119.85  3.000
 1CG  H8   C19  C20  119.51  3.000
 1CG  C18  C19  C20  120.64  3.000
 1CG  H10  C14  H9   106.56  3.000
 1CG  H10  C14  C12  109.33  3.000
 1CG  H9   C14  C12  106.08  3.000
 1CG  H10  C14  C15  111.10  3.000
 1CG  H9   C14  C15  109.50  3.000
 1CG  C12  C14  C15  113.90  3.000
 1CG  H11  C12  S9   105.74  3.000
 1CG  H11  C12  C14  110.36  3.000
 1CG  S9   C12  C14  109.38  3.000
 1CG  H11  C12  C13  109.55  3.000
 1CG  C14  C12  C13  111.37  3.000
 1CG  S9   C12  C13  110.28  3.000
 1CG  N8   S9   O11  108.55  3.000
 1CG  O11  S9   O10  119.82  3.000
 1CG  N8   S9   O10  105.31  3.000
 1CG  O11  S9   C12  106.35  3.000
 1CG  N8   S9   C12  106.86  3.000
 1CG  O10  S9   C12  109.32  3.000
 1CG  H12  N8   S9   110.99  3.000
 1CG  H12  N8   C5   114.31  3.000
 1CG  S9   N8   C5   121.67  3.000
 1CG  H13  C3   C2   120.79  3.000
 1CG  H13  C3   C4   120.47  3.000
 1CG  C2   C3   C4   118.74  3.000
 1CG  C1   C2   F7   119.09  3.000
 1CG  F7   C2   C3   119.11  3.000
 1CG  C1   C2   C3   121.80  3.000
 1CG  H14  C1   C2   120.50  3.000
 1CG  H14  C1   C6   120.26  3.000
 1CG  C2   C1   C6   119.23  3.000
 1CG  C29  O30  C13  104.60  3.000
 1CG  C34  C29  O30  128.83  3.000
 1CG  C34  C29  C28  124.00  3.000
 1CG  O30  C29  C28  107.18  3.000
 1CG  H15  C34  C33  122.14  3.000
 1CG  H15  C34  C29  122.55  3.000
 1CG  C33  C34  C29  115.31  3.000
 1CG  H16  C33  C32  119.10  3.000
 1CG  H16  C33  C34  119.07  3.000
 1CG  C32  C33  C34  121.83  3.000
 1CG  H17  C32  C31  119.38  3.000
 1CG  H17  C32  C33  118.90  3.000
 1CG  C31  C32  C33  121.72  3.000
 1CG  H18  C31  C32  121.67  3.000
 1CG  H18  C31  C28  121.37  3.000
 1CG  C32  C31  C28  116.96  3.000
 1CG  C28  N27  C13  104.31  3.000
 1CG  H6   N21  C18  115.42  3.000
 1CG  H6   N21  C22  115.57  3.000
 1CG  C18  N21  C22  129.01  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
 1CG  CONST_01  C1   C6   C5   C4      0.00   0.0  0
 1CG  CONST_02  C1   C2   C3   C4      0.00   0.0  0
 1CG  CONST_03  C2   C1   C6   C5      0.00   0.0  0
 1CG  CONST_04  C2   C3   C4   C5      0.00   0.0  0
 1CG  CONST_05  C3   C2   C1   C6      0.00   0.0  0
 1CG  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 1CG  CONST_07  C28  C29  O30  C13     0.00   0.0  0
 1CG  CONST_08  C34  C29  O30  C13   180.00   0.0  0
 1CG  CONST_09  C29  C28  N27  C13     0.00   0.0  0
 1CG  CONST_10  C31  C28  N27  C13   180.00   0.0  0
 1CG  CONST_11  C18  C17  C16  C15     0.00   0.0  0
 1CG  CONST_12  C18  C19  C20  C15     0.00   0.0  0
 1CG  CONST_13  C20  C15  C16  C17     0.00   0.0  0
 1CG  CONST_14  C20  C19  C18  C17     0.00   0.0  0
 1CG  CONST_15  O30  C13  N27  C28     0.00   0.0  0
 1CG  CONST_16  C33  C34  C29  C28     0.00   0.0  0
 1CG  CONST_17  C33  C32  C31  C28     0.00   0.0  0
 1CG  CONST_18  C19  C20  C15  C16     0.00   0.0  0
 1CG  CONST_19  C19  C18  C17  C16     0.00   0.0  0
 1CG  CONST_20  N27  C28  C29  O30     0.00   0.0  0
 1CG  CONST_21  C31  C28  C29  O30   180.00   0.0  0
 1CG  CONST_22  C33  C34  C29  O30   180.00   0.0  0
 1CG  CONST_23  N27  C13  O30  C29     0.00   0.0  0
 1CG  CONST_24  C32  C31  C28  C29     0.00   0.0  0
 1CG  CONST_25  C32  C33  C34  C29     0.00   0.0  0
 1CG  CONST_26  N27  C28  C29  C34   180.00   0.0  0
 1CG  CONST_27  C31  C28  C29  C34     0.00   0.0  0
 1CG  CONST_28  C31  C32  C33  C34     0.00   0.0  0
 1CG  CONST_29  N27  C28  C31  C32   180.00   0.0  0
 1CG  CONST_30  F7   C2   C3   C4    180.00   0.0  0
 1CG  CONST_31  F7   C2   C1   C6    180.00   0.0  0
 1CG  CONST_32  C14  C15  C16  C17   180.00   0.0  0
 1CG  CONST_33  N21  C18  C19  C20   180.00   0.0  0
 1CG  CONST_34  C12  C13  N27  C28   180.00   0.0  0
 1CG  CONST_35  C16  C17  C18  N21   180.00   0.0  0
 1CG  CONST_36  C14  C15  C20  C19   180.00   0.0  0
 1CG  CONST_37  C29  O30  C13  C12   180.00   0.0  0
 1CG  CONST_38  C1   C6   C5   N8    180.00   0.0  0
 1CG  CONST_39  C3   C4   C5   N8    180.00   0.0  0
 1CG  CONST_40  H2   C6   C5   C4    180.00   0.0  0
 1CG  CONST_41  H14  C1   C6   C5    180.00   0.0  0
 1CG  CONST_42  H13  C3   C4   C5    180.00   0.0  0
 1CG  CONST_43  H1   C4   C5   C6    180.00   0.0  0
 1CG  CONST_44  H3   C17  C16  C15   180.00   0.0  0
 1CG  CONST_45  H8   C19  C20  C15   180.00   0.0  0
 1CG  CONST_46  H7   C16  C15  C20   180.00   0.0  0
 1CG  CONST_47  H15  C34  C29  C28   180.00   0.0  0
 1CG  CONST_48  H17  C32  C31  C28   180.00   0.0  0
 1CG  CONST_49  H4   C20  C19  C18   180.00   0.0  0
 1CG  CONST_50  H18  C31  C28  C29   180.00   0.0  0
 1CG  CONST_51  H16  C33  C34  C29   180.00   0.0  0
 1CG  CONST_54  C22  N21  C18  C17     0.00   0.0  0
 1CG  CONST_55  C19  C18  N21  C22   180.00   0.0  0
 1CG  CONST_56  H12  N8   C5   C4      0.00   0.0  0
 1CG  CONST_57  H6   N21  C18  C17   180.00   0.0  0
 1CG  CONST_58  C18  N21  C22  C23   180.00   0.0  0
 1CG  CONST_59  C18  N21  C22  O24     0.00   0.0  0
 1CG  CONST_60  H5   O26  C23  C22   180.00   0.0  0
 1CG  Var_01    C12  C14  C15  C20   108.01  30.0  2
 1CG  Var_02    O10  S9   N8   C5   -160.47  30.0  3
 1CG  Var_03    N21  C22  C23  O26   178.65  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
 1CG  chir_01  C12  S9  C14  C13  negativ

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
 1CG  plan-1  C15  0.020
 1CG  plan-1  C17  0.020
 1CG  plan-1  C20  0.020
 1CG  plan-1  C18  0.020
 1CG  plan-1  C16  0.020
 1CG  plan-1  C19  0.020
 1CG  plan-1  C14  0.020
 1CG  plan-1  H3   0.020
 1CG  plan-1  H4   0.020
 1CG  plan-1  H7   0.020
 1CG  plan-1  H8   0.020
 1CG  plan-1  N21  0.020
 1CG  plan-2  C4   0.020
 1CG  plan-2  C5   0.020
 1CG  plan-2  C6   0.020
 1CG  plan-2  N8   0.020
 1CG  plan-2  C3   0.020
 1CG  plan-2  C2   0.020
 1CG  plan-2  F7   0.020
 1CG  plan-2  C1   0.020
 1CG  plan-2  H1   0.020
 1CG  plan-2  H2   0.020
 1CG  plan-2  H13  0.020
 1CG  plan-2  H14  0.020
 1CG  plan-3  C13  0.020
 1CG  plan-3  C28  0.020
 1CG  plan-3  C12  0.020
 1CG  plan-3  O30  0.020
 1CG  plan-3  C29  0.020
 1CG  plan-3  C34  0.020
 1CG  plan-3  C33  0.020
 1CG  plan-3  C32  0.020
 1CG  plan-3  C31  0.020
 1CG  plan-3  N27  0.020
 1CG  plan-3  H15  0.020
 1CG  plan-3  H16  0.020
 1CG  plan-3  H17  0.020
 1CG  plan-3  H18  0.020
 1CG  plan-4  C22  0.020
 1CG  plan-4  C23  0.020
 1CG  plan-4  O24  0.020
 1CG  plan-4  C18  0.020
 1CG  plan-4  H6   0.020
 1CG  plan-4  N21  0.020
 1CG  plan-5  C5   0.020
 1CG  plan-5  S9   0.020
 1CG  plan-5  N8   0.020
 1CG  plan-5  H12  0.020
 1CG  plan-6  C22  0.020
 1CG  plan-6  O26  0.020
 1CG  plan-6  C23  0.020
 1CG  plan-6  O25  0.020
 1CG  plan-6  H5   0.020

