# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 03:13:47 2020
#   Inital geometry file: a 119 line input string
#   Ligand name: 4-(2-{[(propylsulfonyl)amino]methyl}-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[S](=O)(=O)NCc1scc(n1)c2ccc(cc2)C(=O)NCCC(F)(F)F
#
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
 2B3  2B3  4-(2-{[(propylsulfonyl)amino]methyl}-1,3-thiazol-4-yl)-N-(3,3,3-trifluoropropyl)benzamide  ligand  48  28  .  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_2B3
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
 2B3  F3   F  F     0  -0.290  -9.2037   1.5473   0.4731
 2B3  C17  C  CT    0   1.005  -8.7210   0.9691  -0.6393
 2B3  F1   F  F     0  -0.286  -9.3638  -0.2022  -0.7686
 2B3  F2   F  F     0  -0.406  -9.1019   1.7373  -1.6680
 2B3  C16  C  CH2   0  -0.606  -7.2277   0.7987  -0.5888
 2B3  C15  C  CH2   0  -0.324  -6.7568  -0.0542   0.5918
 2B3  N3   N  NH1   0  -0.574  -5.3251  -0.2132   0.5834
 2B3  C14  C  C     0   0.570  -4.7022  -1.2417  -0.0291
 2B3  O3   O  O     0  -0.560  -5.3029  -2.1480  -0.5821
 2B3  C11  C  CR6   0  -0.075  -3.2098  -1.2171   0.0165
 2B3  C10  C  CR16  0  -0.274  -2.5274  -2.4312   0.0025
 2B3  C9   C  CR16  0  -0.346  -1.1468  -2.4633   0.0187
 2B3  C12  C  CR16  0  -0.275  -2.4730  -0.0366   0.0185
 2B3  C13  C  CR16  0  -0.266  -1.0891  -0.0665   0.0100
 2B3  C8   C  CR6   0   0.177  -0.4019  -1.2815   0.0130
 2B3  C6   C  CR5   0   0.216   1.0656  -1.2949  -0.0011
 2B3  N2   N  N     0  -0.398   1.7442  -0.1066   0.0814
 2B3  C7   C  CR15  0  -0.516   1.8766  -2.3912  -0.0905
 2B3  S2   S  S2    0   0.364   3.5209  -1.9266  -0.0605
 2B3  C5   C  CR5   0  -0.004   3.0190  -0.2806   0.0560
 2B3  C4   C  CH2   0  -0.349   4.0306   0.8214   0.0652
 2B3  N1   N  NC1   0  -0.762   5.3070   0.3309   0.5392
 2B3  S1   S  S     0   1.375   6.6992   0.5594  -0.3194
 2B3  O1   O  OS    0  -0.666   7.7291  -0.1846   0.3825
 2B3  O2   O  OS    0  -0.602   6.3898   0.2605  -1.7071
 2B3  C3   C  CH2   0  -0.574   7.0904   2.3042  -0.1980
 2B3  C2   C  CH2   0  -0.464   8.3321   2.6627  -1.0029
 2B3  C1   C  CH3   0  -0.640   8.6447   4.1475  -0.8802
 2B3  H1   H  HCH2  0   0.303  -6.9022   0.3412  -1.5256
 2B3  H2   H  HCH2  0   0.272  -6.7729   1.7899  -0.5352
 2B3  H3   H  HCH2  0   0.266  -7.0377   0.4059   1.5379
 2B3  H4   H  HCH2  0   0.244  -7.2159  -1.0409   0.5583
 2B3  H5   H  HNH1  0   0.426  -4.7777   0.4572   1.0962
 2B3  H6   H  HCR6  0   0.265  -3.0852  -3.3581  -0.0101
 2B3  H7   H  HCR6  0   0.244  -0.6530  -3.4251   0.0366
 2B3  H8   H  HCR6  0   0.245  -2.9688   0.9258  -0.0122
 2B3  H9   H  HCR6  0   0.268  -0.5320   0.8604  -0.0100
 2B3  H10  H  HCR5  0   0.308   1.6080  -3.4332  -0.1683
 2B3  H11  H  HCH2  0   0.286   4.1371   1.1991  -0.9544
 2B3  H12  H  HCH2  0   0.259   3.6599   1.6479   0.6735
 2B3  H13  H  HNC1  0   0.415   5.4391   0.3338   1.5429
 2B3  H14  H  HCH2  0   0.296   6.2171   2.8591  -0.5496
 2B3  H15  H  HCH2  0   0.291   7.2250   2.5189   0.8639
 2B3  H16  H  HCH2  0   0.200   9.1800   2.0744  -0.6489
 2B3  H17  H  HCH2  0   0.252   8.1771   2.4022  -2.0510
 2B3  H18  H  HCH3  0   0.252   9.5303   4.4027  -1.4602
 2B3  H19  H  HCH3  0   0.228   7.8198   4.7585  -1.2482
 2B3  H20  H  HCH3  0   0.230   8.8342   4.4292   0.1561

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
 2B3  F2   C17  single    1.339  0.020  1.339
 2B3  O3   C14  double    1.220  0.020  1.220
 2B3  F1   C17  single    1.342  0.020  1.342
 2B3  C17  F3   single    1.343  0.020  1.343
 2B3  C17  C16  single    1.504  0.020  1.504
 2B3  C12  C13  aromatic  1.384  0.020  1.384
 2B3  C12  C11  aromatic  1.392  0.020  1.392
 2B3  C14  C11  single    1.493  0.020  1.493
 2B3  C14  N3   single    1.349  0.020  1.349
 2B3  C15  C16  single    1.531  0.020  1.531
 2B3  C15  N3   single    1.440  0.020  1.440
 2B3  C13  C8   aromatic  1.396  0.020  1.396
 2B3  C11  C10  aromatic  1.393  0.020  1.393
 2B3  O2   S1   double    1.453  0.020  1.453
 2B3  N2   C5   aromatic  1.287  0.020  1.287
 2B3  N2   C6   aromatic  1.371  0.020  1.371
 2B3  C4   C5   single    1.496  0.020  1.496
 2B3  C4   N1   single    1.447  0.020  1.447
 2B3  C8   C6   single    1.468  0.020  1.468
 2B3  C8   C9   aromatic  1.397  0.020  1.397
 2B3  C3   S1   single    1.792  0.020  1.792
 2B3  C3   C2   single    1.523  0.020  1.523
 2B3  C10  C9   aromatic  1.381  0.020  1.381
 2B3  C5   S2   aromatic  1.725  0.020  1.725
 2B3  C6   C7   aromatic  1.367  0.020  1.367
 2B3  N1   S1   single    1.652  0.020  1.652
 2B3  S1   O1   double    1.452  0.020  1.452
 2B3  C2   C1   single    1.522  0.020  1.522
 2B3  C7   S2   aromatic  1.709  0.020  1.709
 2B3  C16  H1   single    0.970  0.020  1.090
 2B3  C16  H2   single    0.970  0.020  1.090
 2B3  C15  H3   single    0.970  0.020  1.090
 2B3  C15  H4   single    0.970  0.020  1.090
 2B3  N3   H5   single    0.860  0.020  1.020
 2B3  C10  H6   single    0.930  0.020  1.080
 2B3  C9   H7   single    0.930  0.020  1.080
 2B3  C12  H8   single    0.930  0.020  1.080
 2B3  C13  H9   single    0.930  0.020  1.080
 2B3  C7   H10  single    0.930  0.020  1.080
 2B3  C4   H11  single    0.970  0.020  1.090
 2B3  C4   H12  single    0.970  0.020  1.090
 2B3  N1   H13  single    0.890  0.020  1.040
 2B3  C3   H14  single    0.970  0.020  1.090
 2B3  C3   H15  single    0.970  0.020  1.090
 2B3  C2   H16  single    0.970  0.020  1.090
 2B3  C2   H17  single    0.970  0.020  1.090
 2B3  C1   H18  single    0.970  0.020  1.090
 2B3  C1   H19  single    0.970  0.020  1.090
 2B3  C1   H20  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
 2B3  C16  C17  F2   111.91  3.000
 2B3  C16  C17  F1   112.32  3.000
 2B3  F2   C17  F1   106.88  3.000
 2B3  C16  C17  F3   112.19  3.000
 2B3  F1   C17  F3   106.45  3.000
 2B3  F2   C17  F3   106.68  3.000
 2B3  H2   C16  H1   107.36  3.000
 2B3  H2   C16  C15  109.86  3.000
 2B3  H1   C16  C15  109.66  3.000
 2B3  H2   C16  C17  108.20  3.000
 2B3  H1   C16  C17  108.34  3.000
 2B3  C15  C16  C17  113.23  3.000
 2B3  H4   C15  H3   107.51  3.000
 2B3  H4   C15  N3   108.59  3.000
 2B3  H3   C15  N3   107.95  3.000
 2B3  H4   C15  C16  110.58  3.000
 2B3  H3   C15  C16  110.82  3.000
 2B3  N3   C15  C16  111.27  3.000
 2B3  H5   N3   C14  119.21  3.000
 2B3  H5   N3   C15  117.66  3.000
 2B3  C14  N3   C15  123.06  3.000
 2B3  C11  C14  O3   121.21  3.000
 2B3  C11  C14  N3   115.78  3.000
 2B3  O3   C14  N3   123.01  3.000
 2B3  C12  C11  C10  118.69  3.000
 2B3  C10  C11  C14  118.36  3.000
 2B3  C12  C11  C14  122.90  3.000
 2B3  H6   C10  C9   119.71  3.000
 2B3  H6   C10  C11  119.62  3.000
 2B3  C9   C10  C11  120.66  3.000
 2B3  H7   C9   C8   120.60  3.000
 2B3  H7   C9   C10  118.51  3.000
 2B3  C8   C9   C10  120.89  3.000
 2B3  H8   C12  C13  118.47  3.000
 2B3  H8   C12  C11  120.76  3.000
 2B3  C13  C12  C11  120.73  3.000
 2B3  H9   C13  C8   119.50  3.000
 2B3  H9   C13  C12  119.77  3.000
 2B3  C8   C13  C12  120.73  3.000
 2B3  C6   C8   C13  120.01  3.000
 2B3  C6   C8   C9   121.70  3.000
 2B3  C13  C8   C9   118.29  3.000
 2B3  C7   C6   N2   113.92  3.000
 2B3  C7   C6   C8   126.97  3.000
 2B3  N2   C6   C8   119.11  3.000
 2B3  C5   N2   C6   111.84  3.000
 2B3  H10  C7   S2   120.23  3.000
 2B3  H10  C7   C6   129.17  3.000
 2B3  S2   C7   C6   110.60  3.000
 2B3  C5   S2   C7    88.89  3.000
 2B3  C4   C5   S2   120.44  3.000
 2B3  S2   C5   N2   114.75  3.000
 2B3  C4   C5   N2   124.76  3.000
 2B3  H12  C4   H11  106.95  3.000
 2B3  H12  C4   N1   111.95  3.000
 2B3  H11  C4   N1   109.69  3.000
 2B3  H12  C4   C5   109.37  3.000
 2B3  H11  C4   C5   108.35  3.000
 2B3  N1   C4   C5   110.41  3.000
 2B3  H13  N1   S1   113.90  3.000
 2B3  H13  N1   C4   116.03  3.000
 2B3  S1   N1   C4   121.76  3.000
 2B3  C3   S1   O2   108.15  3.000
 2B3  C3   S1   O1   108.14  3.000
 2B3  O2   S1   O1   120.50  3.000
 2B3  O1   S1   N1   106.01  3.000
 2B3  C3   S1   N1   106.46  3.000
 2B3  O2   S1   N1   106.77  3.000
 2B3  H15  C3   H14  108.15  3.000
 2B3  H15  C3   C2   111.55  3.000
 2B3  H14  C3   C2   111.23  3.000
 2B3  H15  C3   S1   106.52  3.000
 2B3  H14  C3   S1   107.35  3.000
 2B3  C2   C3   S1   111.80  3.000
 2B3  H17  C2   H16  107.06  3.000
 2B3  H17  C2   C1   109.84  3.000
 2B3  H16  C2   C1   109.89  3.000
 2B3  H17  C2   C3   109.62  3.000
 2B3  H16  C2   C3   109.59  3.000
 2B3  C1   C2   C3   110.77  3.000
 2B3  H20  C1   H19  107.90  3.000
 2B3  H20  C1   H18  107.72  3.000
 2B3  H19  C1   H18  107.70  3.000
 2B3  H20  C1   C2   111.36  3.000
 2B3  H19  C1   C2   111.34  3.000
 2B3  H18  C1   C2   110.65  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
 2B3  CONST_01  C8   C13  C12  C11     0.00   0.0  0
 2B3  CONST_02  C8   C9   C10  C11     0.00   0.0  0
 2B3  CONST_03  C13  C12  C11  C10     0.00   0.0  0
 2B3  CONST_04  C13  C8   C9   C10     0.00   0.0  0
 2B3  CONST_05  C6   C8   C9   C10   180.00   0.0  0
 2B3  CONST_06  C12  C13  C8   C9      0.00   0.0  0
 2B3  CONST_07  N2   C6   C8   C9    180.00   0.0  0
 2B3  CONST_08  C7   C6   C8   C9      0.00   0.0  0
 2B3  CONST_09  C12  C11  C10  C9      0.00   0.0  0
 2B3  CONST_10  C6   C8   C13  C12   180.00   0.0  0
 2B3  CONST_11  N2   C6   C8   C13     0.00   0.0  0
 2B3  CONST_12  C7   C6   C8   C13   180.00   0.0  0
 2B3  CONST_13  C5   N2   C6   C8    180.00   0.0  0
 2B3  CONST_14  S2   C7   C6   C8    180.00   0.0  0
 2B3  CONST_15  S2   C5   N2   C6      0.00   0.0  0
 2B3  CONST_16  C5   S2   C7   C6      0.00   0.0  0
 2B3  CONST_17  C7   S2   C5   N2      0.00   0.0  0
 2B3  CONST_18  S2   C7   C6   N2      0.00   0.0  0
 2B3  CONST_19  C5   N2   C6   C7      0.00   0.0  0
 2B3  CONST_20  C13  C12  C11  C14   180.00   0.0  0
 2B3  CONST_21  C9   C10  C11  C14   180.00   0.0  0
 2B3  CONST_22  C4   C5   N2   C6    180.00   0.0  0
 2B3  CONST_23  C4   C5   S2   C7    180.00   0.0  0
 2B3  CONST_24  H9   C13  C12  C11   180.00   0.0  0
 2B3  CONST_25  H7   C9   C10  C11   180.00   0.0  0
 2B3  CONST_26  H8   C12  C11  C10   180.00   0.0  0
 2B3  CONST_27  H6   C10  C11  C12   180.00   0.0  0
 2B3  CONST_28  H10  C7   C6   C8      0.00   0.0  0
 2B3  CONST_29  C11  C14  N3   C15   180.00   0.0  0
 2B3  CONST_30  H5   N3   C14  C11     0.00   0.0  0
 2B3  CONST_31  O3   C14  N3   C15     0.00   0.0  0
 2B3  Var_01    C12  C11  C14  N3    -32.31  30.0  2
 2B3  Var_02    N1   C4   C5   N2    158.06  30.0  2
 2B3  Var_03    S1   N1   C4   C5    127.50  30.0  3
 2B3  Var_04    C15  C16  C17  F3     59.07  30.0  3
 2B3  Var_05    N3   C15  C16  C17   178.78  30.0  1
 2B3  Var_06    C14  N3   C15  C16   -91.37  30.0  3
 2B3  Var_07    O2   S1   N1   C4    -44.28  30.0  3
 2B3  Var_08    C2   C3   S1   N1   -177.58  30.0  2
 2B3  Var_09    C1   C2   C3   S1   -179.84  30.0  3
 2B3  Var_10    H18  C1   C2   C3   -179.73  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
 2B3  plan-1  C8   0.020
 2B3  plan-1  C6   0.020
 2B3  plan-1  N2   0.020
 2B3  plan-1  C7   0.020
 2B3  plan-1  S2   0.020
 2B3  plan-1  C5   0.020
 2B3  plan-1  C4   0.020
 2B3  plan-1  H10  0.020
 2B3  plan-2  C14  0.020
 2B3  plan-2  C11  0.020
 2B3  plan-2  C10  0.020
 2B3  plan-2  C9   0.020
 2B3  plan-2  C12  0.020
 2B3  plan-2  C13  0.020
 2B3  plan-2  C8   0.020
 2B3  plan-2  C6   0.020
 2B3  plan-2  H6   0.020
 2B3  plan-2  H7   0.020
 2B3  plan-2  H8   0.020
 2B3  plan-2  H9   0.020
 2B3  plan-3  C15  0.020
 2B3  plan-3  N3   0.020
 2B3  plan-3  C14  0.020
 2B3  plan-3  O3   0.020
 2B3  plan-3  C11  0.020
 2B3  plan-3  H5   0.020

