# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 10:04:56 2022
#   Inital geometry file: a 172 line input string
#   Ligand name: N-{3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CC[C@]1(C)CN(C2CCCC2)C(=O)C(=C1O)C3=N[S](=O)(=O)c4cc(N[S](C)(=O)=O)ccc4N3
#
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
 B42  B42  N-{3-[(5R)-1-cyclopentyl-4-hydroxy-5-methyl-5-(3-methylbutyl)-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-4H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide  ligand  70  36  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_B42
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
 B42  O33   O  OS    0  -0.651   6.6243   2.5158  -0.6020
 B42  S36   S  S     0   1.317   7.1446   1.2110  -0.2338
 B42  O32   O  OS    0  -0.659   8.5047   0.8476  -0.5884
 B42  C21   C  CH3   0  -0.796   6.9215   0.9934   1.5150
 B42  N28   N  NC1   0  -0.822   6.1747   0.0679  -0.9673
 B42  C5    C  CR6   0   0.279   4.7720   0.1295  -0.8017
 B42  C2    C  CR16  0  -0.235   4.0282   1.1082  -1.4672
 B42  C3    C  CR16  0  -0.286   4.1191  -0.8041  -0.0165
 B42  C6    C  CR66  0  -0.298   2.7356  -0.7641   0.0868
 B42  S35   S  S     0   1.382   1.8834  -2.0310   0.9457
 B42  O30   O  OS    0  -0.651   1.6874  -3.1542   0.0410
 B42  O31   O  OS    0  -0.655   2.5537  -2.3093   2.2050
 B42  N26   N  N     0  -0.804   0.4488  -1.3398   1.2679
 B42  C9    C  CR6   0   0.699  -0.0772  -0.3810   0.5311
 B42  N25   N  NR16  0  -0.779   0.6234   0.3077  -0.3788
 B42  C4    C  CR66  0   0.497   1.9898   0.2270  -0.5423
 B42  C1    C  CR16  0  -0.338   2.6588   1.1688  -1.3261
 B42  C7    C  C     0  -0.403  -1.4773  -0.0483   0.7476
 B42  C10   C  C     0   0.628  -2.0853   1.1019   0.0430
 B42  O29   O  O     0  -0.540  -1.4839   1.6729  -0.8786
 B42  N27   N  NT    0  -0.490  -3.3068   1.4962   0.4366
 B42  C16   C  CH1   0  -0.092  -3.9633   2.6399  -0.1882
 B42  C14   C  CH2   0  -0.460  -4.0510   3.8685   0.7379
 B42  C12   C  CH2   0  -0.447  -5.3582   4.5467   0.3400
 B42  C13   C  CH2   0  -0.479  -5.4200   2.3516  -0.6381
 B42  C11   C  CH2   0  -0.446  -6.2950   3.3631   0.1074
 B42  C15   C  CH2   0  -0.274  -3.8996   0.9345   1.6323
 B42  C17   C  CT    0  -0.266  -3.7240  -0.5782   1.7142
 B42  C18   C  CH3   0  -0.653  -4.2573  -1.0393   3.0699
 B42  C8    C  C     0   0.515  -2.2516  -0.8434   1.5720
 B42  O34   O  OH1   0  -0.563  -1.8014  -1.8637   2.2333
 B42  C22   C  CH2   0  -0.402  -4.4948  -1.2610   0.5595
 B42  C23   C  CH2   0  -0.411  -4.3089  -2.7667   0.4174
 B42  C24   C  CH1   0  -0.229  -5.1322  -3.3728  -0.7233
 B42  C20   C  CH3   0  -0.653  -4.7689  -4.8435  -0.9051
 B42  C19   C  CH3   0  -0.658  -6.6345  -3.2215  -0.5040
 B42  H21   H  HCH3  0   0.293   5.8767   1.1567   1.7710
 B42  H21A  H  HCH3  0   0.300   7.2302  -0.0114   1.7940
 B42  H21B  H  HCH3  0   0.314   7.5422   1.7300   2.0226
 B42  HN28  H  HNC1  0   0.426   6.5689  -0.8642  -0.8841
 B42  H2    H  HCR6  0   0.290   4.5266   1.8232  -2.1058
 B42  H3    H  HCR6  0   0.300   4.6823  -1.5721   0.4992
 B42  HN25  H  HNR6  0   0.456   0.0695   1.0269  -0.8669
 B42  H1    H  HCR6  0   0.294   2.0968   1.9448  -1.8293
 B42  H16   H  HCH1  0   0.278  -3.3702   2.8949  -1.0617
 B42  H14   H  HCH2  0   0.239  -4.1127   3.5584   1.7845
 B42  H14A  H  HCH2  0   0.246  -3.1752   4.5117   0.6465
 B42  H12   H  HCH2  0   0.237  -5.7223   5.2407   1.0984
 B42  H12A  H  HCH2  0   0.224  -5.2306   5.1132  -0.5867
 B42  H13   H  HCH2  0   0.250  -5.4964   2.5090  -1.7152
 B42  H13A  H  HCH2  0   0.246  -5.7209   1.3182  -0.4589
 B42  H11   H  HCH2  0   0.223  -6.6092   2.9551   1.0724
 B42  H11A  H  HCH2  0   0.238  -7.1995   3.6269  -0.4418
 B42  H15   H  HCH2  0   0.271  -3.4744   1.4040   2.5270
 B42  H15A  H  HCH2  0   0.276  -4.9662   1.1607   1.6365
 B42  H18   H  HCH3  0   0.246  -5.3134  -0.7764   3.1449
 B42  H18A  H  HCH3  0   0.255  -4.1772  -2.1150   3.2072
 B42  H18B  H  HCH3  0   0.245  -3.7344  -0.5529   3.8941
 B42  HO34  H  HOH1  0   0.503  -0.8138  -1.9452   2.0556
 B42  H22   H  HCH2  0   0.243  -5.5497  -1.0295   0.7331
 B42  H22A  H  HCH2  0   0.243  -4.2287  -0.7868  -0.3893
 B42  H23   H  HCH2  0   0.226  -3.2556  -2.9938   0.2291
 B42  H23A  H  HCH2  0   0.217  -4.5725  -3.2763   1.3498
 B42  H24   H  HCH1  0   0.214  -4.8652  -2.8442  -1.6465
 B42  H20   H  HCH3  0   0.213  -5.0026  -5.4179  -0.0054
 B42  H20A  H  HCH3  0   0.225  -5.3238  -5.2874  -1.7333
 B42  H20B  H  HCH3  0   0.224  -3.7047  -4.9699  -1.1117
 B42  H19   H  HCH3  0   0.226  -6.9500  -2.1779  -0.4695
 B42  H19A  H  HCH3  0   0.227  -7.1955  -3.6991  -1.3093
 B42  H19B  H  HCH3  0   0.213  -6.9387  -3.6917   0.4345

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
 B42  O33  S36   double    1.452  0.020  1.452
 B42  N28  S36   single    1.669  0.020  1.669
 B42  S36  C21   single    1.776  0.020  1.776
 B42  S36  O32   double    1.452  0.020  1.452
 B42  C21  H21   single    0.970  0.020  1.090
 B42  C21  H21A  single    0.970  0.020  1.090
 B42  C21  H21B  single    0.970  0.020  1.090
 B42  C5   N28   single    1.414  0.020  1.414
 B42  N28  HN28  single    0.890  0.020  1.040
 B42  C2   C5    aromatic  1.398  0.020  1.398
 B42  C3   C5    aromatic  1.384  0.020  1.384
 B42  C1   C2    aromatic  1.378  0.020  1.378
 B42  C2   H2    single    0.930  0.020  1.080
 B42  C6   C3    aromatic  1.388  0.020  1.388
 B42  C3   H3    single    0.930  0.020  1.080
 B42  S35  C6    single    1.752  0.020  1.752
 B42  C4   C6    aromatic  1.391  0.020  1.391
 B42  N26  S35   single    1.625  0.020  1.625
 B42  S35  O31   double    1.453  0.020  1.453
 B42  S35  O30   double    1.455  0.020  1.455
 B42  C9   N26   double    1.319  0.020  1.319
 B42  C7   C9    single    1.455  0.020  1.455
 B42  C9   N25   single    1.339  0.020  1.339
 B42  N25  C4    single    1.378  0.020  1.378
 B42  N25  HN25  single    0.860  0.020  1.020
 B42  C4   C1    aromatic  1.396  0.020  1.396
 B42  C1   H1    single    0.930  0.020  1.080
 B42  C10  C7    single    1.480  0.020  1.480
 B42  C8   C7    double    1.383  0.020  1.383
 B42  N27  C10   single    1.343  0.020  1.343
 B42  C10  O29   double    1.240  0.020  1.240
 B42  C16  N27   single    1.459  0.020  1.459
 B42  C15  N27   single    1.448  0.020  1.448
 B42  C13  C16   single    1.552  0.020  1.552
 B42  C14  C16   single    1.541  0.020  1.541
 B42  C16  H16   single    0.970  0.020  1.090
 B42  C12  C14   single    1.525  0.020  1.525
 B42  C14  H14   single    0.970  0.020  1.090
 B42  C14  H14A  single    0.970  0.020  1.090
 B42  C11  C12   single    1.527  0.020  1.527
 B42  C12  H12   single    0.970  0.020  1.090
 B42  C12  H12A  single    0.970  0.020  1.090
 B42  C11  C13   single    1.531  0.020  1.531
 B42  C13  H13   single    0.970  0.020  1.090
 B42  C13  H13A  single    0.970  0.020  1.090
 B42  C11  H11   single    0.970  0.020  1.090
 B42  C11  H11A  single    0.970  0.020  1.090
 B42  C15  C17   single    1.525  0.020  1.525
 B42  C15  H15   single    0.970  0.020  1.090
 B42  C15  H15A  single    0.970  0.020  1.090
 B42  C22  C17   single    1.547  0.020  1.547
 B42  C18  C17   single    1.528  0.020  1.528
 B42  C17  C8    single    1.503  0.020  1.503
 B42  C18  H18   single    0.970  0.020  1.090
 B42  C18  H18A  single    0.970  0.020  1.090
 B42  C18  H18B  single    0.970  0.020  1.090
 B42  C8   O34   single    1.297  0.020  1.297
 B42  O34  HO34  single    0.850  0.020  0.980
 B42  C22  C23   single    1.524  0.020  1.524
 B42  C22  H22   single    0.970  0.020  1.090
 B42  C22  H22A  single    0.970  0.020  1.090
 B42  C24  C23   single    1.532  0.020  1.532
 B42  C23  H23   single    0.970  0.020  1.090
 B42  C23  H23A  single    0.970  0.020  1.090
 B42  C19  C24   single    1.526  0.020  1.526
 B42  C24  C20   single    1.526  0.020  1.526
 B42  C24  H24   single    0.970  0.020  1.090
 B42  C20  H20   single    0.970  0.020  1.090
 B42  C20  H20A  single    0.970  0.020  1.090
 B42  C20  H20B  single    0.970  0.020  1.090
 B42  C19  H19   single    0.970  0.020  1.090
 B42  C19  H19A  single    0.970  0.020  1.090
 B42  C19  H19B  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
 B42  N28   S36  C21   106.01  3.000
 B42  C21   S36  O32   109.12  3.000
 B42  N28   S36  O32   105.40  3.000
 B42  O32   S36  O33   119.91  3.000
 B42  C21   S36  O33   108.34  3.000
 B42  N28   S36  O33   107.20  3.000
 B42  H21B  C21  H21A  110.10  3.000
 B42  H21B  C21  H21   109.65  3.000
 B42  H21A  C21  H21   110.54  3.000
 B42  H21B  C21  S36   107.73  3.000
 B42  H21A  C21  S36   109.27  3.000
 B42  H21   C21  S36   109.50  3.000
 B42  HN28  N28  C5    114.55  3.000
 B42  HN28  N28  S36   111.54  3.000
 B42  C5    N28  S36   119.69  3.000
 B42  C3    C5   C2    119.44  3.000
 B42  C3    C5   N28   120.35  3.000
 B42  C2    C5   N28   120.17  3.000
 B42  H2    C2   C1    119.33  3.000
 B42  H2    C2   C5    119.95  3.000
 B42  C1    C2   C5    120.71  3.000
 B42  H3    C3   C6    120.23  3.000
 B42  H3    C3   C5    120.22  3.000
 B42  C6    C3   C5    119.55  3.000
 B42  C4    C6   S35   118.44  3.000
 B42  C4    C6   C3    121.43  3.000
 B42  S35   C6   C3    120.04  3.000
 B42  N26   S35  O31   108.47  3.000
 B42  O31   S35  O30   116.93  3.000
 B42  N26   S35  O30   109.43  3.000
 B42  O30   S35  C6    108.59  3.000
 B42  O31   S35  C6    109.81  3.000
 B42  N26   S35  C6    102.66  3.000
 B42  C9    N26  S35   123.42  3.000
 B42  C7    C9   N25   119.14  3.000
 B42  N25   C9   N26   123.02  3.000
 B42  C7    C9   N26   117.83  3.000
 B42  HN25  N25  C4    121.16  3.000
 B42  HN25  N25  C9    113.54  3.000
 B42  C4    N25  C9    124.69  3.000
 B42  C1    C4   N25   120.14  3.000
 B42  C1    C4   C6    118.54  3.000
 B42  N25   C4   C6    121.31  3.000
 B42  H1    C1   C4    119.73  3.000
 B42  H1    C1   C2    120.00  3.000
 B42  C4    C1   C2    120.27  3.000
 B42  C8    C7   C10   120.06  3.000
 B42  C8    C7   C9    119.74  3.000
 B42  C10   C7   C9    120.15  3.000
 B42  N27   C10  O29   121.61  3.000
 B42  O29   C10  C7    120.84  3.000
 B42  N27   C10  C7    117.55  3.000
 B42  C15   N27  C16   118.26  3.000
 B42  C15   N27  C10   120.04  3.000
 B42  C16   N27  C10   120.93  3.000
 B42  H16   C16  C13   108.85  3.000
 B42  H16   C16  C14   109.10  3.000
 B42  C13   C16  C14   105.60  3.000
 B42  H16   C16  N27   106.42  3.000
 B42  C14   C16  N27   113.15  3.000
 B42  C13   C16  N27   113.64  3.000
 B42  H14A  C14  H14   107.03  3.000
 B42  H14A  C14  C12   113.84  3.000
 B42  H14   C14  C12   109.11  3.000
 B42  H14A  C14  C16   111.97  3.000
 B42  H14   C14  C16   110.64  3.000
 B42  C12   C14  C16   104.27  3.000
 B42  H12A  C12  H12   107.37  3.000
 B42  H12A  C12  C11   110.12  3.000
 B42  H12   C12  C11   113.22  3.000
 B42  H12A  C12  C14   110.57  3.000
 B42  H12   C12  C14   112.80  3.000
 B42  C11   C12  C14   102.75  3.000
 B42  H13A  C13  H13   106.22  3.000
 B42  H13A  C13  C11   112.84  3.000
 B42  H13   C13  C11   110.21  3.000
 B42  H13A  C13  C16   112.78  3.000
 B42  H13   C13  C16   108.97  3.000
 B42  C11   C13  C16   105.82  3.000
 B42  H11A  C11  H11   107.23  3.000
 B42  H11A  C11  C13   112.86  3.000
 B42  H11   C11  C13   110.33  3.000
 B42  H11A  C11  C12   113.45  3.000
 B42  H11   C11  C12   109.32  3.000
 B42  C13   C11  C12   103.63  3.000
 B42  H15A  C15  H15   106.70  3.000
 B42  H15A  C15  C17   108.56  3.000
 B42  H15   C15  C17   109.65  3.000
 B42  H15A  C15  N27   108.85  3.000
 B42  H15   C15  N27   110.43  3.000
 B42  C17   C15  N27   112.46  3.000
 B42  C22   C17  C8    109.85  3.000
 B42  C8    C17  C18   111.88  3.000
 B42  C22   C17  C18   110.80  3.000
 B42  C8    C17  C15   106.43  3.000
 B42  C18   C17  C15   107.87  3.000
 B42  C22   C17  C15   109.89  3.000
 B42  H18B  C18  H18A  108.09  3.000
 B42  H18B  C18  H18   107.74  3.000
 B42  H18A  C18  H18   107.52  3.000
 B42  H18B  C18  C17   111.63  3.000
 B42  H18A  C18  C17   112.63  3.000
 B42  H18   C18  C17   109.03  3.000
 B42  O34   C8   C17   115.52  3.000
 B42  O34   C8   C7    124.21  3.000
 B42  C17   C8   C7    120.24  3.000
 B42  HO34  O34  C8    108.31  3.000
 B42  H22A  C22  H22   106.29  3.000
 B42  H22A  C22  C23   108.54  3.000
 B42  H22   C22  C23   109.97  3.000
 B42  H22A  C22  C17   109.56  3.000
 B42  H22   C22  C17   105.58  3.000
 B42  C23   C22  C17   116.42  3.000
 B42  H23A  C23  H23   106.37  3.000
 B42  H23A  C23  C24   108.71  3.000
 B42  H23   C23  C24   107.89  3.000
 B42  H23A  C23  C22   110.56  3.000
 B42  H23   C23  C22   109.79  3.000
 B42  C24   C23  C22   113.26  3.000
 B42  H24   C24  C19   108.23  3.000
 B42  H24   C24  C20   107.84  3.000
 B42  C19   C24  C20   110.32  3.000
 B42  H24   C24  C23   107.77  3.000
 B42  C20   C24  C23   110.01  3.000
 B42  C19   C24  C23   112.52  3.000
 B42  H20B  C20  H20A  107.76  3.000
 B42  H20B  C20  H20   107.67  3.000
 B42  H20A  C20  H20   107.59  3.000
 B42  H20B  C20  C24   111.49  3.000
 B42  H20A  C20  C24   111.19  3.000
 B42  H20   C20  C24   110.96  3.000
 B42  H19B  C19  H19A  107.59  3.000
 B42  H19B  C19  H19   107.69  3.000
 B42  H19A  C19  H19   107.06  3.000
 B42  H19B  C19  C24   110.78  3.000
 B42  H19A  C19  C24   110.90  3.000
 B42  H19   C19  C24   112.60  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
 B42  CONST_01  C4    C1   C2   C5      0.00   0.0  0
 B42  CONST_02  C4    C6   C3   C5      0.00   0.0  0
 B42  CONST_03  C6    C3   C5   C2      0.00   0.0  0
 B42  CONST_04  C6    C4   C1   C2      0.00   0.0  0
 B42  CONST_05  C1    C2   C5   C3      0.00   0.0  0
 B42  CONST_06  C1    C4   C6   C3      0.00   0.0  0
 B42  CONST_07  C7    C9   N26  S35   180.00   0.0  0
 B42  CONST_08  N25   C9   N26  S35     0.00   0.0  0
 B42  CONST_09  C4    N25  C9   N26     0.00   0.0  0
 B42  CONST_10  C7    C9   N25  C4    180.00   0.0  0
 B42  CONST_11  C16   N27  C10  C7    180.00   0.0  0
 B42  CONST_12  C15   N27  C10  C7      0.00   0.0  0
 B42  CONST_13  C1    C2   C5   N28   180.00   0.0  0
 B42  CONST_14  C6    C3   C5   N28   180.00   0.0  0
 B42  CONST_15  C16   N27  C10  O29     0.00   0.0  0
 B42  CONST_16  C15   N27  C10  O29   180.00   0.0  0
 B42  CONST_17  H1    C1   C2   C5    180.00   0.0  0
 B42  CONST_18  H3    C3   C5   C2    180.00   0.0  0
 B42  CONST_19  H2    C2   C5   C3    180.00   0.0  0
 B42  CONST_20  HN25  N25  C9   N26   180.00   0.0  0
 B42  Var_01    C10   C7   C9   N26   174.19  30.0  3
 B42  Var_02    N27   C10  C7   C9   -169.48  30.0  1
 B42  Var_03    C17   C8   C7   C9   -174.93  30.0  1
 B42  Var_04    C17   C15  N27  C10   -44.40  30.0  1
 B42  Var_05    C12   C11  C13  C16    27.66  30.0  1
 B42  Var_06    C11   C12  C14  C16    39.55  30.0  1
 B42  Var_07    C13   C11  C12  C14   -41.64  30.0  1
 B42  Var_08    O31   S35  C6   C3     45.55  30.0  1
 B42  Var_09    C5    N28  S36  O33   -51.96  30.0  1
 B42  Var_10    C24   C23  C22  C17   178.47  30.0  3
 B42  Var_11    C19   C24  C23  C22   -63.19  30.0  1
 B42  Var_12    H21   C21  S36  O33    54.13  30.0  3
 B42  Var_13    H19   C19  C24  C23    62.50  30.0  3
 B42  Var_14    H20   C20  C24  C23    61.96  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
 B42  chir_01  C16  N27  C13  C14  negativ
 B42  chir_02  C17  C15  C18  C8   positiv

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
 B42  plan-1  S36   0.020
 B42  plan-1  N28   0.020
 B42  plan-1  C5    0.020
 B42  plan-1  HN28  0.020
 B42  plan-2  N28   0.020
 B42  plan-2  C5    0.020
 B42  plan-2  C2    0.020
 B42  plan-2  C3    0.020
 B42  plan-2  C6    0.020
 B42  plan-2  S35   0.020
 B42  plan-2  N26   0.020
 B42  plan-2  C9    0.020
 B42  plan-2  N25   0.020
 B42  plan-2  C4    0.020
 B42  plan-2  C1    0.020
 B42  plan-2  C7    0.020
 B42  plan-2  H2    0.020
 B42  plan-2  H3    0.020
 B42  plan-2  HN25  0.020
 B42  plan-2  H1    0.020
 B42  plan-3  C7    0.020
 B42  plan-3  C10   0.020
 B42  plan-3  O29   0.020
 B42  plan-3  N27   0.020
 B42  plan-3  C16   0.020
 B42  plan-3  C15   0.020

