# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 13:25:03 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1c(cc(cc1C(C)(C)C)C2=CC=CNC2=O)c3oc4ccc(N[S](C)(=O)=O)cc4n3
#
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
 28R  28R  N-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]-1,3-benzoxazol-5-yl}methanesulfonamide  ligand  58  33  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_28R
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
 28R  C1   C  CR6   0   0.167   3.3772  -0.6953  -0.1304
 28R  C2   C  CR16  0  -0.396   4.0093   0.5479  -0.1476
 28R  C3   C  CR6   0   0.115   3.3302   1.7635  -0.1302
 28R  C4   C  CR6   0   0.286   1.9282   1.7020  -0.0877
 28R  C5   C  CR6   0  -0.072   1.2736   0.4651   0.0112
 28R  C6   C  CR16  0  -0.359   1.9965  -0.7234  -0.0245
 28R  C7   C  CR5   0   0.483  -0.1711   0.3421   0.1833
 28R  N8   N  N     0  -0.439  -0.9029  -0.6376  -0.2258
 28R  C9   C  CR56  0   0.173  -2.1690  -0.3475   0.2367
 28R  C10  C  CR56  0   0.346  -2.1185   0.8570   0.9271
 28R  O11  O  O     0  -0.437  -0.8348   1.2846   0.8924
 28R  C12  C  CR16  0  -0.344  -3.2159   1.4448   1.5218
 28R  C13  C  CR16  0  -0.264  -4.4103   0.7522   1.4021
 28R  C14  C  CR6   0   0.267  -4.4893  -0.4597   0.6996
 28R  C15  C  CR16  0  -0.367  -3.3723  -1.0268   0.1009
 28R  N16  N  NC1   0  -0.818  -5.7433  -1.1241   0.6394
 28R  S17  S  S     0   1.319  -6.8942  -0.5942  -0.4382
 28R  O18  O  OS    0  -0.664  -8.0714  -1.4107  -0.1973
 28R  O19  O  OS    0  -0.656  -6.9784   0.8495  -0.2990
 28R  C20  C  CH3   0  -0.797  -6.2701  -0.9620  -2.0610
 28R  O21  O  O2    0  -0.480   1.1965   2.8437  -0.1197
 28R  C22  C  CH3   0  -0.431   0.4627   3.0792  -1.3167
 28R  C23  C  CT    0  -0.147   4.1025   3.0888  -0.1146
 28R  C24  C  CH3   0  -0.638   3.7992   3.8573   1.1803
 28R  C25  C  CH3   0  -0.679   5.6171   2.8529  -0.1506
 28R  C26  C  CH3   0  -0.650   3.7619   3.9589  -1.3336
 28R  C27  C  CR6   0  -0.194   4.1811  -1.9251  -0.2423
 28R  C28  C  CR6   0   0.521   3.9003  -3.0445   0.6359
 28R  O29  O  O     0  -0.493   3.0242  -3.0798   1.4957
 28R  N30  N  NR16  0  -0.655   4.7301  -4.1316   0.4497
 28R  C32  C  CR16  0   0.049   5.7348  -4.2154  -0.4491
 28R  C33  C  CR16  0  -0.384   6.0048  -3.1701  -1.2697
 28R  C34  C  CR16  0  -0.165   5.2015  -2.0156  -1.1493
 28R  H1   H  HCR6  0   0.264   5.0890   0.5470  -0.1706
 28R  H2   H  HCR6  0   0.262   1.4616  -1.6602   0.0312
 28R  H3   H  HCR6  0   0.284  -3.1554   2.3774   2.0653
 28R  H4   H  HCR6  0   0.277  -5.3000   1.1434   1.8739
 28R  H5   H  HCR6  0   0.280  -3.4345  -1.9613  -0.4426
 28R  H6   H  HNC1  0   0.423  -5.6919  -2.1374   0.6679
 28R  H7   H  HCH3  0   0.296  -6.1391  -2.0372  -2.1600
 28R  H8   H  HCH3  0   0.310  -7.0024  -0.6086  -2.7854
 28R  H9   H  HCH3  0   0.293  -5.3242  -0.4476  -2.2162
 28R  H10  H  HCH3  0   0.252  -0.0148   4.0499  -1.2054
 28R  H11  H  HCH3  0   0.232   1.1190   3.1041  -2.1889
 28R  H12  H  HCH3  0   0.233  -0.3134   2.3309  -1.4924
 28R  H13  H  HCH3  0   0.225   4.3881   4.7769   1.2052
 28R  H14  H  HCH3  0   0.240   2.7506   4.1329   1.2682
 28R  H15  H  HCH3  0   0.225   4.0737   3.2680   2.0573
 28R  H16  H  HCH3  0   0.243   6.1255   3.8174  -0.1212
 28R  H17  H  HCH3  0   0.234   5.9734   2.2772   0.7054
 28R  H18  H  HCH3  0   0.233   5.9374   2.3459  -1.0629
 28R  H19  H  HCH3  0   0.227   3.8504   3.3941  -2.2634
 28R  H20  H  HCH3  0   0.246   2.7625   4.3822  -1.2840
 28R  H21  H  HCH3  0   0.231   4.4614   4.7955  -1.3894
 28R  H22  H  HNR6  0   0.424   4.5586  -4.9271   1.0507
 28R  H23  H  HCR6  0   0.313   6.2827  -5.1458  -0.4627
 28R  H24  H  HCR6  0   0.279   6.8019  -3.2290  -1.9940
 28R  H25  H  HCR6  0   0.276   5.3949  -1.1789  -1.8105

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
 28R  C33  C32  double    1.356  0.020  1.356
 28R  C33  C34  single    1.412  0.020  1.412
 28R  C24  C23  single    1.536  0.020  1.536
 28R  C32  N30  single    1.351  0.020  1.351
 28R  C34  C27  double    1.368  0.020  1.368
 28R  N30  C28  single    1.380  0.020  1.380
 28R  C23  C25  single    1.533  0.020  1.533
 28R  C23  C26  single    1.536  0.020  1.536
 28R  C23  C3   single    1.534  0.020  1.534
 28R  C27  C28  single    1.450  0.020  1.450
 28R  C27  C1   single    1.474  0.020  1.474
 28R  C2   C3   aromatic  1.393  0.020  1.393
 28R  C2   C1   aromatic  1.395  0.020  1.395
 28R  C28  O29  double    1.228  0.020  1.228
 28R  C3   C4   aromatic  1.404  0.020  1.404
 28R  C1   C6   aromatic  1.385  0.020  1.385
 28R  C4   O21  single    1.356  0.020  1.356
 28R  C4   C5   aromatic  1.403  0.020  1.403
 28R  C6   C5   aromatic  1.392  0.020  1.392
 28R  O21  C22  single    1.424  0.020  1.424
 28R  C5   C7   single    1.460  0.020  1.460
 28R  C7   O11  aromatic  1.353  0.020  1.353
 28R  C7   N8   aromatic  1.290  0.020  1.290
 28R  O11  C10  aromatic  1.353  0.020  1.353
 28R  N8   C9   aromatic  1.379  0.020  1.379
 28R  C10  C9   aromatic  1.389  0.020  1.389
 28R  C10  C12  aromatic  1.380  0.020  1.380
 28R  C9   C15  aromatic  1.388  0.020  1.388
 28R  C12  C13  aromatic  1.386  0.020  1.386
 28R  C15  C14  aromatic  1.388  0.020  1.388
 28R  C13  C14  aromatic  1.403  0.020  1.403
 28R  C14  N16  single    1.420  0.020  1.420
 28R  N16  S17  single    1.663  0.020  1.663
 28R  O19  S17  double    1.453  0.020  1.453
 28R  C20  S17  single    1.777  0.020  1.777
 28R  S17  O18  double    1.453  0.020  1.453
 28R  C2   H1   single    0.930  0.020  1.080
 28R  C6   H2   single    0.930  0.020  1.080
 28R  C12  H3   single    0.930  0.020  1.080
 28R  C13  H4   single    0.930  0.020  1.080
 28R  C15  H5   single    0.930  0.020  1.080
 28R  N16  H6   single    0.890  0.020  1.040
 28R  C20  H7   single    0.970  0.020  1.090
 28R  C20  H8   single    0.970  0.020  1.090
 28R  C20  H9   single    0.970  0.020  1.090
 28R  C22  H10  single    0.970  0.020  1.090
 28R  C22  H11  single    0.970  0.020  1.090
 28R  C22  H12  single    0.970  0.020  1.090
 28R  C24  H13  single    0.970  0.020  1.090
 28R  C24  H14  single    0.970  0.020  1.090
 28R  C24  H15  single    0.970  0.020  1.090
 28R  C25  H16  single    0.970  0.020  1.090
 28R  C25  H17  single    0.970  0.020  1.090
 28R  C25  H18  single    0.970  0.020  1.090
 28R  C26  H19  single    0.970  0.020  1.090
 28R  C26  H20  single    0.970  0.020  1.090
 28R  C26  H21  single    0.970  0.020  1.090
 28R  N30  H22  single    0.860  0.020  1.020
 28R  C32  H23  single    0.930  0.020  1.080
 28R  C33  H24  single    0.930  0.020  1.080
 28R  C34  H25  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
 28R  C27  C1   C6   122.19  3.000
 28R  C6   C1   C2   118.09  3.000
 28R  C27  C1   C2   119.71  3.000
 28R  H1   C2   C3   119.24  3.000
 28R  H1   C2   C1   116.92  3.000
 28R  C3   C2   C1   123.84  3.000
 28R  C23  C3   C4   122.70  3.000
 28R  C4   C3   C2   116.69  3.000
 28R  C23  C3   C2   120.58  3.000
 28R  O21  C4   C5   119.47  3.000
 28R  C5   C4   C3   120.45  3.000
 28R  O21  C4   C3   120.07  3.000
 28R  C7   C5   C6   116.43  3.000
 28R  C7   C5   C4   122.97  3.000
 28R  C6   C5   C4   120.58  3.000
 28R  H2   C6   C5   118.83  3.000
 28R  H2   C6   C1   121.01  3.000
 28R  C5   C6   C1   120.16  3.000
 28R  O11  C7   N8   114.65  3.000
 28R  N8   C7   C5   126.02  3.000
 28R  O11  C7   C5   119.23  3.000
 28R  C9   N8   C7   104.76  3.000
 28R  C15  C9   C10  120.28  3.000
 28R  C15  C9   N8   131.30  3.000
 28R  C10  C9   N8   108.41  3.000
 28R  C12  C10  O11  129.12  3.000
 28R  C12  C10  C9   123.69  3.000
 28R  O11  C10  C9   107.19  3.000
 28R  C10  O11  C7   104.99  3.000
 28R  H3   C12  C13  121.52  3.000
 28R  H3   C12  C10  122.66  3.000
 28R  C13  C12  C10  115.81  3.000
 28R  H4   C13  C14  119.02  3.000
 28R  H4   C13  C12  119.41  3.000
 28R  C14  C13  C12  121.57  3.000
 28R  N16  C14  C15  120.06  3.000
 28R  N16  C14  C13  118.36  3.000
 28R  C15  C14  C13  121.56  3.000
 28R  H5   C15  C14  121.51  3.000
 28R  H5   C15  C9   121.41  3.000
 28R  C14  C15  C9   117.08  3.000
 28R  H6   N16  S17  111.79  3.000
 28R  H6   N16  C14  114.90  3.000
 28R  S17  N16  C14  119.30  3.000
 28R  C20  S17  O19  108.27  3.000
 28R  C20  S17  O18  108.64  3.000
 28R  O19  S17  O18  119.71  3.000
 28R  O18  S17  N16  105.92  3.000
 28R  C20  S17  N16  106.42  3.000
 28R  O19  S17  N16  107.13  3.000
 28R  H9   C20  H8   109.65  3.000
 28R  H9   C20  H7   110.47  3.000
 28R  H8   C20  H7   109.95  3.000
 28R  H9   C20  S17  109.74  3.000
 28R  H8   C20  S17  107.71  3.000
 28R  H7   C20  S17  109.27  3.000
 28R  C22  O21  C4   115.92  3.000
 28R  H12  C22  H11  108.32  3.000
 28R  H12  C22  H10  108.42  3.000
 28R  H11  C22  H10  108.99  3.000
 28R  H12  C22  O21  112.84  3.000
 28R  H11  C22  O21  111.44  3.000
 28R  H10  C22  O21  106.74  3.000
 28R  C26  C23  C25  106.71  3.000
 28R  C26  C23  C24  109.99  3.000
 28R  C25  C23  C24  106.97  3.000
 28R  C26  C23  C3   111.70  3.000
 28R  C25  C23  C3   111.36  3.000
 28R  C24  C23  C3   109.97  3.000
 28R  H15  C24  H14  108.32  3.000
 28R  H15  C24  H13  107.49  3.000
 28R  H14  C24  H13  107.74  3.000
 28R  H15  C24  C23  110.95  3.000
 28R  H14  C24  C23  112.66  3.000
 28R  H13  C24  C23  109.51  3.000
 28R  H18  C25  H17  108.34  3.000
 28R  H18  C25  H16  107.24  3.000
 28R  H17  C25  H16  107.05  3.000
 28R  H18  C25  C23  112.39  3.000
 28R  H17  C25  C23  112.66  3.000
 28R  H16  C25  C23  108.89  3.000
 28R  H21  C26  H20  107.04  3.000
 28R  H21  C26  H19  107.52  3.000
 28R  H20  C26  H19  108.36  3.000
 28R  H21  C26  C23  109.43  3.000
 28R  H20  C26  C23  112.86  3.000
 28R  H19  C26  C23  111.40  3.000
 28R  C34  C27  C28  119.65  3.000
 28R  C28  C27  C1   119.51  3.000
 28R  C34  C27  C1   120.83  3.000
 28R  N30  C28  O29  120.05  3.000
 28R  O29  C28  C27  125.75  3.000
 28R  N30  C28  C27  114.19  3.000
 28R  H22  N30  C32  118.21  3.000
 28R  H22  N30  C28  115.93  3.000
 28R  C32  N30  C28  125.86  3.000
 28R  H23  C32  C33  123.75  3.000
 28R  H23  C32  N30  116.05  3.000
 28R  C33  C32  N30  120.20  3.000
 28R  H24  C33  C34  121.50  3.000
 28R  H24  C33  C32  120.76  3.000
 28R  C34  C33  C32  117.74  3.000
 28R  H25  C34  C33  118.54  3.000
 28R  H25  C34  C27  119.11  3.000
 28R  C33  C34  C27  122.35  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
 28R  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 28R  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 28R  CONST_03  C7   C5   C6   C1    180.00   0.0  0
 28R  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 28R  CONST_05  C5   C6   C1   C2      0.00   0.0  0
 28R  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 28R  CONST_07  C6   C5   C4   C3      0.00   0.0  0
 28R  CONST_08  C7   C5   C4   C3    180.00   0.0  0
 28R  CONST_11  C10  O11  C7   C5    180.00   0.0  0
 28R  CONST_12  C9   N8   C7   C5    180.00   0.0  0
 28R  CONST_15  C9   C10  O11  C7      0.00   0.0  0
 28R  CONST_16  C12  C10  O11  C7    180.00   0.0  0
 28R  CONST_17  C10  C9   N8   C7      0.00   0.0  0
 28R  CONST_18  C15  C9   N8   C7    180.00   0.0  0
 28R  CONST_19  C10  O11  C7   N8      0.00   0.0  0
 28R  CONST_20  O11  C10  C9   N8      0.00   0.0  0
 28R  CONST_21  C12  C10  C9   N8    180.00   0.0  0
 28R  CONST_22  C14  C15  C9   N8    180.00   0.0  0
 28R  CONST_23  O11  C7   N8   C9      0.00   0.0  0
 28R  CONST_24  C13  C12  C10  C9      0.00   0.0  0
 28R  CONST_25  C13  C14  C15  C9      0.00   0.0  0
 28R  CONST_26  C14  C15  C9   C10     0.00   0.0  0
 28R  CONST_27  C14  C13  C12  C10     0.00   0.0  0
 28R  CONST_28  C15  C9   C10  O11   180.00   0.0  0
 28R  CONST_29  C13  C12  C10  O11   180.00   0.0  0
 28R  CONST_30  C15  C9   C10  C12     0.00   0.0  0
 28R  CONST_31  C15  C14  C13  C12     0.00   0.0  0
 28R  CONST_32  C27  C1   C2   C3    180.00   0.0  0
 28R  CONST_33  C27  C1   C6   C5    180.00   0.0  0
 28R  CONST_34  C32  N30  C28  C27     0.00   0.0  0
 28R  CONST_35  C23  C3   C2   C1    180.00   0.0  0
 28R  CONST_36  O21  C4   C3   C2    180.00   0.0  0
 28R  CONST_37  C23  C3   C4   C5    180.00   0.0  0
 28R  CONST_38  O21  C4   C5   C6    180.00   0.0  0
 28R  CONST_39  O21  C4   C5   C7      0.00   0.0  0
 28R  CONST_40  N16  C14  C15  C9    180.00   0.0  0
 28R  CONST_41  N16  C14  C13  C12   180.00   0.0  0
 28R  CONST_42  C32  N30  C28  O29   180.00   0.0  0
 28R  CONST_43  H2   C6   C1   C2    180.00   0.0  0
 28R  CONST_44  H1   C2   C3   C4    180.00   0.0  0
 28R  CONST_45  H5   C15  C9   N8      0.00   0.0  0
 28R  CONST_46  H3   C12  C10  C9    180.00   0.0  0
 28R  CONST_47  H4   C13  C12  C10   180.00   0.0  0
 28R  CONST_48  H22  N30  C28  C27   180.00   0.0  0
 28R  Var_01    C34  C27  C1   C2    -43.48  30.0  2
 28R  Var_02    C24  C23  C3   C2   -117.20  30.0  3
 28R  Var_03    O19  S17  N16  C14   -47.61  30.0  3
 28R  Var_04    H13  C24  C23  C3    177.38  30.0  3
 28R  Var_05    H16  C25  C23  C3   -179.06  30.0  3
 28R  Var_06    H19  C26  C23  C3    -50.53  30.0  3
 28R  Var_07    H10  C22  O21  C4   -176.69  30.0  3
 28R  Var_08    H7   C20  S17  N16    61.46  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
 28R  plan-1  C1   0.020
 28R  plan-1  C2   0.020
 28R  plan-1  C3   0.020
 28R  plan-1  C4   0.020
 28R  plan-1  C5   0.020
 28R  plan-1  C6   0.020
 28R  plan-1  C7   0.020
 28R  plan-1  O21  0.020
 28R  plan-1  C23  0.020
 28R  plan-1  C27  0.020
 28R  plan-1  H1   0.020
 28R  plan-1  H2   0.020
 28R  plan-2  C1   0.020
 28R  plan-2  C27  0.020
 28R  plan-2  C28  0.020
 28R  plan-2  O29  0.020
 28R  plan-2  N30  0.020
 28R  plan-2  C32  0.020
 28R  plan-2  C33  0.020
 28R  plan-2  C34  0.020
 28R  plan-2  H22  0.020
 28R  plan-2  H23  0.020
 28R  plan-2  H24  0.020
 28R  plan-2  H25  0.020
 28R  plan-3  C5   0.020
 28R  plan-3  C7   0.020
 28R  plan-3  N8   0.020
 28R  plan-3  C9   0.020
 28R  plan-3  C10  0.020
 28R  plan-3  O11  0.020
 28R  plan-3  C12  0.020
 28R  plan-3  C13  0.020
 28R  plan-3  C14  0.020
 28R  plan-3  C15  0.020
 28R  plan-3  N16  0.020
 28R  plan-3  H3   0.020
 28R  plan-3  H4   0.020
 28R  plan-3  H5   0.020
 28R  plan-4  C14  0.020
 28R  plan-4  N16  0.020
 28R  plan-4  S17  0.020
 28R  plan-4  H6   0.020

