# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 15:13:14 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1c(CCc2ccc(N[S](C)(=O)=O)cc2)cc(cc1C(C)(C)C)C3=CC=CNC3=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
 28Q  28Q  N-(4-{2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,2-dihydropyridin-3-yl)phenyl]ethyl}phenyl)methanesulfonamide  ligand  62  32  .  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_28Q
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
 28Q  C1   C  CR16  0  -0.395  -4.1275   0.6067   0.2298
 28Q  C2   C  CR6   0   0.125  -3.3520   1.7598   0.1313
 28Q  C3   C  CR6   0   0.239  -2.0176   1.5965  -0.2862
 28Q  C4   C  CR6   0   0.092  -1.4694   0.3274  -0.4989
 28Q  C5   C  CR16  0  -0.410  -2.2875  -0.7880  -0.3713
 28Q  C6   C  CR6   0   0.160  -3.6260  -0.6678  -0.0241
 28Q  C7   C  CR6   0  -0.194  -4.4610  -1.8726   0.1330
 28Q  C8   C  CR16  0  -0.167  -3.9985  -2.9698   0.8066
 28Q  C9   C  CR16  0  -0.384  -4.7627  -4.1491   0.9492
 28Q  C10  C  CR16  0   0.046  -5.9983  -4.1718   0.3918
 28Q  N11  N  NR16  0  -0.654  -6.4616  -3.0917  -0.2749
 28Q  C13  C  CR6   0   0.517  -5.7848  -1.9031  -0.4609
 28Q  O14  O  O     0  -0.493  -6.3102  -0.9911  -1.0935
 28Q  C15  C  CH2   0  -0.512  -0.0033   0.1189  -0.7693
 28Q  C16  C  CH2   0  -0.504   0.8446   0.2626   0.5052
 28Q  C17  C  CR6   0   0.136   2.3002   0.0338   0.2153
 28Q  C18  C  CR16  0  -0.321   3.1836   1.1013   0.0808
 28Q  C19  C  CR16  0  -0.235   4.5128   0.8989  -0.2597
 28Q  C20  C  CR6   0   0.250   4.9850  -0.3920  -0.4607
 28Q  C21  C  CR16  0  -0.262   4.1176  -1.4710  -0.3191
 28Q  C22  C  CR16  0  -0.303   2.7888  -1.2546   0.0073
 28Q  N23  N  NC1   0  -0.820   6.3380  -0.5972  -0.8419
 28Q  S24  S  S     0   1.317   7.5369  -0.5067   0.3051
 28Q  O25  O  OS    0  -0.667   8.7827  -0.7272  -0.4101
 28Q  O26  O  OS    0  -0.657   7.3375   0.7285   1.0435
 28Q  C27  C  CH3   0  -0.795   7.2675  -1.8656   1.4187
 28Q  O28  O  O2    0  -0.492  -1.2144   2.6911  -0.4396
 28Q  C29  C  CH3   0  -0.434  -0.9759   3.1005  -1.7798
 28Q  C30  C  CT    0  -0.144  -3.9399   3.1168   0.5460
 28Q  C31  C  CH3   0  -0.676  -5.3994   2.9797   0.9990
 28Q  C32  C  CH3   0  -0.640  -3.1485   3.6790   1.7370
 28Q  C33  C  CH3   0  -0.650  -3.9360   4.1352  -0.6023
 28Q  H1   H  HCR6  0   0.250  -5.1585   0.6911   0.5335
 28Q  H2   H  HCR6  0   0.246  -1.8660  -1.7689  -0.5618
 28Q  H3   H  HCR6  0   0.273  -3.0151  -2.9315   1.2602
 28Q  H4   H  HCR6  0   0.276  -4.3861  -5.0036   1.4895
 28Q  H5   H  HCR6  0   0.311  -6.6658  -5.0190   0.4429
 28Q  H6   H  HNR6  0   0.422  -7.3840  -3.1430  -0.6859
 28Q  H7   H  HCH2  0   0.255   0.1378  -0.8862  -1.1728
 28Q  H8   H  HCH2  0   0.250   0.3849   0.7983  -1.5283
 28Q  H9   H  HCH2  0   0.255   0.7018   1.2594   0.9251
 28Q  H10  H  HCH2  0   0.251   0.4908  -0.4532   1.2518
 28Q  H11  H  HCR6  0   0.252   2.8257   2.1127   0.2328
 28Q  H12  H  HCR6  0   0.264   5.1759   1.7434  -0.3865
 28Q  H13  H  HCR6  0   0.267   4.4800  -2.4804  -0.4726
 28Q  H14  H  HCR6  0   0.254   2.1228  -2.1038   0.1047
 28Q  H15  H  HNC1  0   0.420   6.4865  -1.3739  -1.4783
 28Q  H16  H  HCH3  0   0.291   6.2868  -1.7670   1.8792
 28Q  H17  H  HCH3  0   0.296   7.3328  -2.7998   0.8659
 28Q  H18  H  HCH3  0   0.309   8.0401  -1.8298   2.1848
 28Q  H19  H  HCH3  0   0.233  -0.2284   2.4784  -2.2756
 28Q  H20  H  HCH3  0   0.226  -1.8879   3.0814  -2.3797
 28Q  H21  H  HCH3  0   0.244  -0.6023   4.1226  -1.7429
 28Q  H22  H  HCH3  0   0.231  -5.5123   2.3092   1.8522
 28Q  H23  H  HCH3  0   0.239  -5.7712   3.9584   1.3054
 28Q  H24  H  HCH3  0   0.230  -6.0483   2.6234   0.1967
 28Q  H25  H  HCH3  0   0.239  -2.1127   3.8902   1.4810
 28Q  H26  H  HCH3  0   0.221  -3.6048   4.6120   2.0754
 28Q  H27  H  HCH3  0   0.223  -3.1553   2.9815   2.5768
 28Q  H28  H  HCH3  0   0.225  -4.4280   3.7369  -1.4916
 28Q  H29  H  HCH3  0   0.227  -4.4843   5.0284  -0.2953
 28Q  H30  H  HCH3  0   0.248  -2.9370   4.4582  -0.8784

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
 28Q  O25  S24  double    1.453  0.020  1.453
 28Q  S24  C27  single    1.777  0.020  1.777
 28Q  S24  O26  double    1.453  0.020  1.453
 28Q  S24  N23  single    1.662  0.020  1.662
 28Q  N23  C20  single    1.421  0.020  1.421
 28Q  C20  C19  aromatic  1.389  0.020  1.389
 28Q  C20  C21  aromatic  1.392  0.020  1.392
 28Q  C19  C18  aromatic  1.387  0.020  1.387
 28Q  C21  C22  aromatic  1.385  0.020  1.385
 28Q  C18  C17  aromatic  1.392  0.020  1.392
 28Q  C22  C17  aromatic  1.394  0.020  1.394
 28Q  C17  C16  single    1.502  0.020  1.502
 28Q  C16  C15  single    1.537  0.020  1.537
 28Q  C15  C4   single    1.505  0.020  1.505
 28Q  C29  O28  single    1.421  0.020  1.421
 28Q  C4   C5   aromatic  1.389  0.020  1.389
 28Q  C4   C3   aromatic  1.399  0.020  1.399
 28Q  O28  C3   single    1.366  0.020  1.366
 28Q  C5   C6   aromatic  1.388  0.020  1.388
 28Q  C3   C2   aromatic  1.408  0.020  1.408
 28Q  O14  C13  double    1.228  0.020  1.228
 28Q  C6   C7   single    1.474  0.020  1.474
 28Q  C6   C1   aromatic  1.393  0.020  1.393
 28Q  C2   C1   aromatic  1.393  0.020  1.393
 28Q  C2   C30  single    1.536  0.020  1.536
 28Q  C13  C7   single    1.451  0.020  1.451
 28Q  C13  N11  single    1.380  0.020  1.380
 28Q  C7   C8   double    1.368  0.020  1.368
 28Q  C33  C30  single    1.535  0.020  1.535
 28Q  C32  C30  single    1.537  0.020  1.537
 28Q  N11  C10  single    1.351  0.020  1.351
 28Q  C30  C31  single    1.534  0.020  1.534
 28Q  C8   C9   single    1.413  0.020  1.413
 28Q  C10  C9   double    1.356  0.020  1.356
 28Q  C1   H1   single    0.930  0.020  1.080
 28Q  C5   H2   single    0.930  0.020  1.080
 28Q  C8   H3   single    0.930  0.020  1.080
 28Q  C9   H4   single    0.930  0.020  1.080
 28Q  C10  H5   single    0.930  0.020  1.080
 28Q  N11  H6   single    0.860  0.020  1.020
 28Q  C15  H7   single    0.970  0.020  1.090
 28Q  C15  H8   single    0.970  0.020  1.090
 28Q  C16  H9   single    0.970  0.020  1.090
 28Q  C16  H10  single    0.970  0.020  1.090
 28Q  C18  H11  single    0.930  0.020  1.080
 28Q  C19  H12  single    0.930  0.020  1.080
 28Q  C21  H13  single    0.930  0.020  1.080
 28Q  C22  H14  single    0.930  0.020  1.080
 28Q  N23  H15  single    0.890  0.020  1.040
 28Q  C27  H16  single    0.970  0.020  1.090
 28Q  C27  H17  single    0.970  0.020  1.090
 28Q  C27  H18  single    0.970  0.020  1.090
 28Q  C29  H19  single    0.970  0.020  1.090
 28Q  C29  H20  single    0.970  0.020  1.090
 28Q  C29  H21  single    0.970  0.020  1.090
 28Q  C31  H22  single    0.970  0.020  1.090
 28Q  C31  H23  single    0.970  0.020  1.090
 28Q  C31  H24  single    0.970  0.020  1.090
 28Q  C32  H25  single    0.970  0.020  1.090
 28Q  C32  H26  single    0.970  0.020  1.090
 28Q  C32  H27  single    0.970  0.020  1.090
 28Q  C33  H28  single    0.970  0.020  1.090
 28Q  C33  H29  single    0.970  0.020  1.090
 28Q  C33  H30  single    0.970  0.020  1.090

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
 28Q  H1   C1   C6   117.86  3.000
 28Q  H1   C1   C2   119.17  3.000
 28Q  C6   C1   C2   122.96  3.000
 28Q  C30  C2   C3   123.05  3.000
 28Q  C30  C2   C1   119.95  3.000
 28Q  C3   C2   C1   116.91  3.000
 28Q  O28  C3   C4   118.65  3.000
 28Q  O28  C3   C2   119.85  3.000
 28Q  C4   C3   C2   121.46  3.000
 28Q  C15  C4   C5   118.61  3.000
 28Q  C5   C4   C3   118.94  3.000
 28Q  C15  C4   C3   122.32  3.000
 28Q  H2   C5   C6   119.80  3.000
 28Q  H2   C5   C4   118.77  3.000
 28Q  C6   C5   C4   121.42  3.000
 28Q  C7   C6   C5   120.14  3.000
 28Q  C7   C6   C1   121.63  3.000
 28Q  C5   C6   C1   118.16  3.000
 28Q  C13  C7   C8   119.54  3.000
 28Q  C8   C7   C6   121.09  3.000
 28Q  C13  C7   C6   119.35  3.000
 28Q  H3   C8   C9   118.57  3.000
 28Q  H3   C8   C7   118.99  3.000
 28Q  C9   C8   C7   122.44  3.000
 28Q  H4   C9   C10  120.72  3.000
 28Q  H4   C9   C8   121.53  3.000
 28Q  C10  C9   C8   117.74  3.000
 28Q  H5   C10  N11  116.01  3.000
 28Q  H5   C10  C9   123.85  3.000
 28Q  N11  C10  C9   120.14  3.000
 28Q  H6   N11  C13  115.86  3.000
 28Q  H6   N11  C10  118.21  3.000
 28Q  C13  N11  C10  125.92  3.000
 28Q  O14  C13  N11  119.94  3.000
 28Q  N11  C13  C7   114.22  3.000
 28Q  O14  C13  C7   125.84  3.000
 28Q  H8   C15  H7   105.68  3.000
 28Q  H8   C15  C16  108.82  3.000
 28Q  H7   C15  C16  108.72  3.000
 28Q  H8   C15  C4   112.68  3.000
 28Q  H7   C15  C4   108.64  3.000
 28Q  C16  C15  C4   112.04  3.000
 28Q  H10  C16  H9   107.04  3.000
 28Q  H10  C16  C17  110.23  3.000
 28Q  H9   C16  C17  109.90  3.000
 28Q  H10  C16  C15  109.06  3.000
 28Q  H9   C16  C15  109.40  3.000
 28Q  C17  C16  C15  111.11  3.000
 28Q  C22  C17  C18  118.17  3.000
 28Q  C22  C17  C16  120.63  3.000
 28Q  C18  C17  C16  121.12  3.000
 28Q  H11  C18  C19  119.15  3.000
 28Q  H11  C18  C17  119.52  3.000
 28Q  C19  C18  C17  121.33  3.000
 28Q  H12  C19  C20  120.02  3.000
 28Q  H12  C19  C18  120.17  3.000
 28Q  C20  C19  C18  119.80  3.000
 28Q  N23  C20  C21  120.60  3.000
 28Q  C21  C20  C19  119.60  3.000
 28Q  N23  C20  C19  119.79  3.000
 28Q  H13  C21  C22  119.99  3.000
 28Q  H13  C21  C20  119.96  3.000
 28Q  C22  C21  C20  120.05  3.000
 28Q  H14  C22  C21  119.23  3.000
 28Q  H14  C22  C17  119.71  3.000
 28Q  C21  C22  C17  121.06  3.000
 28Q  H15  N23  S24  111.65  3.000
 28Q  H15  N23  C20  114.71  3.000
 28Q  S24  N23  C20  119.61  3.000
 28Q  C27  S24  O26  108.11  3.000
 28Q  O26  S24  O25  119.78  3.000
 28Q  C27  S24  O25  108.80  3.000
 28Q  O26  S24  N23  107.34  3.000
 28Q  C27  S24  N23  106.35  3.000
 28Q  O25  S24  N23  105.70  3.000
 28Q  H18  C27  H17  110.08  3.000
 28Q  H18  C27  H16  109.81  3.000
 28Q  H17  C27  H16  110.32  3.000
 28Q  H18  C27  S24  107.95  3.000
 28Q  H17  C27  S24  109.22  3.000
 28Q  H16  C27  S24  109.42  3.000
 28Q  C29  O28  C3   115.80  3.000
 28Q  H21  C29  H20  108.76  3.000
 28Q  H21  C29  H19  108.38  3.000
 28Q  H20  C29  H19  108.21  3.000
 28Q  H21  C29  O28  107.22  3.000
 28Q  H20  C29  O28  111.89  3.000
 28Q  H19  C29  O28  112.27  3.000
 28Q  C33  C30  C32  109.62  3.000
 28Q  C32  C30  C31  107.08  3.000
 28Q  C33  C30  C31  106.42  3.000
 28Q  C31  C30  C2   111.40  3.000
 28Q  C32  C30  C2   109.60  3.000
 28Q  C33  C30  C2   112.54  3.000
 28Q  H24  C31  H23  107.26  3.000
 28Q  H24  C31  H22  108.22  3.000
 28Q  H23  C31  H22  107.25  3.000
 28Q  H24  C31  C30  112.18  3.000
 28Q  H23  C31  C30  109.09  3.000
 28Q  H22  C31  C30  112.60  3.000
 28Q  H27  C32  H26  107.75  3.000
 28Q  H27  C32  H25  108.12  3.000
 28Q  H26  C32  H25  107.75  3.000
 28Q  H27  C32  C30  111.05  3.000
 28Q  H26  C32  C30  109.73  3.000
 28Q  H25  C32  C30  112.28  3.000
 28Q  H30  C33  H29  106.87  3.000
 28Q  H30  C33  H28  108.43  3.000
 28Q  H29  C33  H28  107.53  3.000
 28Q  H30  C33  C30  112.95  3.000
 28Q  H29  C33  C30  109.33  3.000
 28Q  H28  C33  C30  111.48  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
 28Q  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 28Q  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 28Q  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 28Q  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 28Q  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 28Q  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 28Q  CONST_07  C20  C19  C18  C17     0.00   0.0  0
 28Q  CONST_08  C20  C21  C22  C17     0.00   0.0  0
 28Q  CONST_09  C21  C20  C19  C18     0.00   0.0  0
 28Q  CONST_10  C21  C22  C17  C18     0.00   0.0  0
 28Q  CONST_11  C22  C21  C20  C19     0.00   0.0  0
 28Q  CONST_12  C22  C17  C18  C19     0.00   0.0  0
 28Q  CONST_13  C7   C6   C1   C2    180.00   0.0  0
 28Q  CONST_14  C7   C6   C5   C4    180.00   0.0  0
 28Q  CONST_15  C10  N11  C13  C7      0.00   0.0  0
 28Q  CONST_16  O28  C3   C2   C1    180.00   0.0  0
 28Q  CONST_17  C15  C4   C3   C2    180.00   0.0  0
 28Q  CONST_18  C30  C2   C3   C4    180.00   0.0  0
 28Q  CONST_19  O28  C3   C4   C5    180.00   0.0  0
 28Q  CONST_20  C15  C4   C5   C6    180.00   0.0  0
 28Q  CONST_21  C30  C2   C1   C6    180.00   0.0  0
 28Q  CONST_22  C19  C18  C17  C16   180.00   0.0  0
 28Q  CONST_23  C21  C22  C17  C16   180.00   0.0  0
 28Q  CONST_24  N23  C20  C19  C18   180.00   0.0  0
 28Q  CONST_25  N23  C20  C21  C22   180.00   0.0  0
 28Q  CONST_26  O14  C13  N11  C10   180.00   0.0  0
 28Q  CONST_27  H2   C5   C6   C1    180.00   0.0  0
 28Q  CONST_28  H1   C1   C2   C3    180.00   0.0  0
 28Q  CONST_29  H12  C19  C18  C17   180.00   0.0  0
 28Q  CONST_30  H13  C21  C22  C17   180.00   0.0  0
 28Q  CONST_31  H14  C22  C17  C18   180.00   0.0  0
 28Q  CONST_32  H11  C18  C19  C20   180.00   0.0  0
 28Q  CONST_33  H6   N11  C13  C7    180.00   0.0  0
 28Q  Var_01    C13  C7   C6   C1     48.51  30.0  2
 28Q  Var_02    C33  C30  C2   C1   -121.00  30.0  2
 28Q  Var_03    C16  C15  C4   C3     75.56  30.0  2
 28Q  Var_04    C17  C16  C15  C4    179.29  30.0  1
 28Q  Var_05    C18  C17  C16  C15   101.22  30.0  3
 28Q  Var_06    O25  S24  N23  C20  -178.59  30.0  2
 28Q  Var_07    H28  C33  C30  C2     53.58  30.0  3
 28Q  Var_08    H25  C32  C30  C2     63.89  30.0  3
 28Q  Var_09    H22  C31  C30  C2     59.79  30.0  3
 28Q  Var_10    H19  C29  O28  C3    -78.37  30.0  3
 28Q  Var_11    H16  C27  S24  N23   -60.41  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
 28Q  plan-1  C1   0.020
 28Q  plan-1  C2   0.020
 28Q  plan-1  C3   0.020
 28Q  plan-1  C4   0.020
 28Q  plan-1  C5   0.020
 28Q  plan-1  C6   0.020
 28Q  plan-1  C7   0.020
 28Q  plan-1  C15  0.020
 28Q  plan-1  O28  0.020
 28Q  plan-1  C30  0.020
 28Q  plan-1  H1   0.020
 28Q  plan-1  H2   0.020
 28Q  plan-2  C6   0.020
 28Q  plan-2  C7   0.020
 28Q  plan-2  C8   0.020
 28Q  plan-2  C9   0.020
 28Q  plan-2  C10  0.020
 28Q  plan-2  N11  0.020
 28Q  plan-2  C13  0.020
 28Q  plan-2  O14  0.020
 28Q  plan-2  H3   0.020
 28Q  plan-2  H4   0.020
 28Q  plan-2  H5   0.020
 28Q  plan-2  H6   0.020
 28Q  plan-3  C16  0.020
 28Q  plan-3  C17  0.020
 28Q  plan-3  C18  0.020
 28Q  plan-3  C19  0.020
 28Q  plan-3  C20  0.020
 28Q  plan-3  C21  0.020
 28Q  plan-3  C22  0.020
 28Q  plan-3  N23  0.020
 28Q  plan-3  H11  0.020
 28Q  plan-3  H12  0.020
 28Q  plan-3  H13  0.020
 28Q  plan-3  H14  0.020
 28Q  plan-4  C20  0.020
 28Q  plan-4  N23  0.020
 28Q  plan-4  S24  0.020
 28Q  plan-4  H15  0.020

