# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 11:26:22 2020
#   Inital geometry file: a 88 line input string
#   Ligand name: 4-{[5-(1-methylethyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)c1sc(Nc2ccc(cc2)[S](N)(=O)=O)nc1
#
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
 U32  U32  4-{[5-(1-methylethyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide  ligand  34  19  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_U32
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
 U32  O1    O  OS    0  -0.671  -1.2175  -0.9171  -5.1958
 U32  O2    O  OS    0  -0.656   1.1988  -0.4228  -5.6031
 U32  C2    C  CR15  0  -0.019  -1.5675  -0.0771   3.2299
 U32  C3    C  CR5   0  -0.173  -0.6753  -0.0378   4.2454
 U32  C4    C  CH1   0  -0.331  -0.9151  -0.0583   5.7214
 U32  C5    C  CH3   0  -0.643  -0.3223  -1.3092   6.3701
 U32  C6    C  CH3   0  -0.645  -0.4000   1.2126   6.3961
 U32  S7    S  S2    0   0.175   0.9264   0.0386   3.5677
 U32  C8    C  CR5   0   0.315   0.2237   0.0106   1.9723
 U32  N9    N  N     0  -0.447  -1.0658  -0.0492   1.9543
 U32  N11   N  NC2   0  -0.887  -0.5329   1.4668  -5.2052
 U32  C13   C  CR16  0  -0.205  -0.8008  -0.0915  -2.3070
 U32  C14   C  CR6   0  -0.238   0.2656  -0.0495  -3.1950
 U32  C16   C  CR16  0  -0.222   1.5697   0.0243  -2.7205
 U32  C17   C  CR16  0  -0.345   1.7975   0.0586  -1.3612
 U32  C18   C  CR6   0   0.387   0.7311   0.0161  -0.4520
 U32  C19   C  CR16  0  -0.310  -0.5784  -0.0605  -0.9434
 U32  S16   S  S     0   1.359  -0.0486  -0.0909  -4.9249
 U32  H2    H  HCR5  0   0.267  -2.6384  -0.1270   3.3735
 U32  H4    H  HCH1  0   0.256  -2.0021  -0.0934   5.8437
 U32  H5C1  H  HCH3  0   0.237  -0.5551  -1.3341   7.4353
 U32  H5C2  H  HCH3  0   0.237  -0.7178  -2.2170   5.9148
 U32  H5C3  H  HCH3  0   0.220   0.7652  -1.3300   6.2713
 U32  H6C1  H  HCH3  0   0.220   0.6850   1.2979   6.3054
 U32  H6C2  H  HCH3  0   0.238  -0.8446   2.1047   5.9552
 U32  H6C3  H  HCH3  0   0.237  -0.6394   1.2037   7.4601
 U32  H111  H  HNC2  0   0.416  -0.9693   1.5573  -6.1186
 U32  H112  H  HNC2  0   0.413   0.2304   2.1306  -5.1208
 U32  H13   H  HCR6  0   0.283  -1.8195  -0.1525  -2.6674
 U32  H90   H  HNH1  0   0.426   2.0401   0.1058   1.0888
 U32  H16   H  HCR6  0   0.284   2.4101   0.0549  -3.3999
 U32  H17   H  HCR6  0   0.283   2.8156   0.1167  -0.9958
 U32  H19   H  HCR6  0   0.302  -1.4143  -0.0958  -0.2647
 U32  N90   N  NH1   0  -0.763   1.0529   0.0514   0.8891

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
 U32  O1   S16   double    1.457  0.020  1.457
 U32  O2   S16   double    1.458  0.020  1.458
 U32  C2   C3    aromatic  1.352  0.020  1.352
 U32  C2   N9    aromatic  1.371  0.020  1.371
 U32  C2   H2    single    0.930  0.020  1.080
 U32  C3   C4    single    1.496  0.020  1.496
 U32  C3   S7    aromatic  1.741  0.020  1.741
 U32  C4   C5    single    1.529  0.020  1.529
 U32  C4   C6    single    1.528  0.020  1.528
 U32  C4   H4    single    0.970  0.020  1.090
 U32  C5   H5C1  single    0.970  0.020  1.090
 U32  C5   H5C2  single    0.970  0.020  1.090
 U32  C5   H5C3  single    0.970  0.020  1.090
 U32  C6   H6C1  single    0.970  0.020  1.090
 U32  C6   H6C2  single    0.970  0.020  1.090
 U32  C6   H6C3  single    0.970  0.020  1.090
 U32  S7   C8    aromatic  1.743  0.020  1.743
 U32  C8   N9    aromatic  1.291  0.020  1.291
 U32  C8   N90   single    1.365  0.020  1.365
 U32  N11  S16   single    1.655  0.020  1.655
 U32  N11  H111  single    0.890  0.020  1.040
 U32  N11  H112  single    0.890  0.020  1.040
 U32  C13  C14   aromatic  1.388  0.020  1.388
 U32  C13  C19   aromatic  1.382  0.020  1.382
 U32  C13  H13   single    0.930  0.020  1.080
 U32  C14  C16   aromatic  1.390  0.020  1.390
 U32  C14  S16   single    1.759  0.020  1.759
 U32  N90  C18   single    1.380  0.020  1.380
 U32  N90  H90   single    0.860  0.020  1.020
 U32  C16  C17   aromatic  1.379  0.020  1.379
 U32  C16  H16   single    0.930  0.020  1.080
 U32  C17  C18   aromatic  1.402  0.020  1.402
 U32  C17  H17   single    0.930  0.020  1.080
 U32  C18  C19   aromatic  1.401  0.020  1.401
 U32  C19  H19   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
 U32  H2    C2   N9    119.13  3.000
 U32  H2    C2   C3    123.70  3.000
 U32  N9    C2   C3    117.17  3.000
 U32  S7    C3   C4    122.17  3.000
 U32  S7    C3   C2    108.42  3.000
 U32  C4    C3   C2    129.42  3.000
 U32  H4    C4   C6    108.18  3.000
 U32  H4    C4   C5    108.15  3.000
 U32  C6    C4   C5    111.25  3.000
 U32  H4    C4   C3    105.66  3.000
 U32  C6    C4   C3    111.73  3.000
 U32  C5    C4   C3    111.58  3.000
 U32  H5C3  C5   H5C2  107.92  3.000
 U32  H5C3  C5   H5C1  107.48  3.000
 U32  H5C2  C5   H5C1  108.15  3.000
 U32  H5C3  C5   C4    111.31  3.000
 U32  H5C2  C5   C4    111.32  3.000
 U32  H5C1  C5   C4    110.51  3.000
 U32  H6C3  C6   H6C2  108.17  3.000
 U32  H6C3  C6   H6C1  107.44  3.000
 U32  H6C2  C6   H6C1  107.92  3.000
 U32  H6C3  C6   C4    110.48  3.000
 U32  H6C2  C6   C4    111.38  3.000
 U32  H6C1  C6   C4    111.29  3.000
 U32  C8    S7   C3     89.13  3.000
 U32  N90   C8   N9    126.66  3.000
 U32  N90   C8   S7    118.75  3.000
 U32  N9    C8   S7    114.59  3.000
 U32  C8    N9   C2    110.70  3.000
 U32  H112  N11  H111  109.83  3.000
 U32  H112  N11  S16   112.42  3.000
 U32  H111  N11  S16   111.20  3.000
 U32  H13   C13  C19   118.77  3.000
 U32  H13   C13  C14   120.78  3.000
 U32  C19   C13  C14   120.45  3.000
 U32  S16   C14  C16   120.32  3.000
 U32  S16   C14  C13   119.42  3.000
 U32  C16   C14  C13   120.26  3.000
 U32  H16   C16  C17   119.37  3.000
 U32  H16   C16  C14   121.09  3.000
 U32  C17   C16  C14   119.54  3.000
 U32  H17   C17  C18   119.85  3.000
 U32  H17   C17  C16   119.29  3.000
 U32  C18   C17  C16   120.86  3.000
 U32  C19   C18  C17   119.02  3.000
 U32  C19   C18  N90   124.09  3.000
 U32  C17   C18  N90   116.89  3.000
 U32  H19   C19  C18   120.41  3.000
 U32  H19   C19  C13   119.74  3.000
 U32  C18   C19  C13   119.86  3.000
 U32  C14   S16  N11   101.34  3.000
 U32  C14   S16  O2    108.06  3.000
 U32  N11   S16  O2    112.69  3.000
 U32  C14   S16  O1    109.86  3.000
 U32  N11   S16  O1    105.51  3.000
 U32  O2    S16  O1    118.09  3.000
 U32  H90   N90  C18   114.97  3.000
 U32  H90   N90  C8    116.04  3.000
 U32  C18   N90  C8    128.98  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
 U32  CONST_01  C8    S7   C3   C2      0.00   0.0  0
 U32  CONST_02  S7    C8   N9   C2      0.00   0.0  0
 U32  CONST_03  C8    N9   C2   C3      0.00   0.0  0
 U32  CONST_04  N9    C8   S7   C3      0.00   0.0  0
 U32  CONST_05  N9    C2   C3   S7      0.00   0.0  0
 U32  CONST_06  C17   C16  C14  C13     0.00   0.0  0
 U32  CONST_07  C17   C18  C19  C13     0.00   0.0  0
 U32  CONST_08  C18   C19  C13  C14     0.00   0.0  0
 U32  CONST_09  C18   C17  C16  C14     0.00   0.0  0
 U32  CONST_10  C19   C13  C14  C16     0.00   0.0  0
 U32  CONST_11  C19   C18  C17  C16     0.00   0.0  0
 U32  CONST_12  N90   C8   N9   C2    180.00   0.0  0
 U32  CONST_13  N90   C8   S7   C3    180.00   0.0  0
 U32  CONST_14  N9    C2   C3   C4    180.00   0.0  0
 U32  CONST_15  C8    S7   C3   C4    180.00   0.0  0
 U32  CONST_16  N90   C18  C19  C13   180.00   0.0  0
 U32  CONST_17  C16   C17  C18  N90   180.00   0.0  0
 U32  CONST_18  S16   C14  C16  C17   180.00   0.0  0
 U32  CONST_19  S16   C14  C13  C19   180.00   0.0  0
 U32  CONST_20  H2    C2   C3   S7    180.00   0.0  0
 U32  CONST_21  H16   C16  C14  C13   180.00   0.0  0
 U32  CONST_22  H19   C19  C13  C14   180.00   0.0  0
 U32  CONST_23  H17   C17  C16  C14   180.00   0.0  0
 U32  CONST_24  H13   C13  C14  C16   180.00   0.0  0
 U32  Var_01    C18   N90  C8   S7    178.72  30.0  2
 U32  Var_02    C17   C18  N90  C8   -179.30  30.0  2
 U32  Var_03    C13   C14  S16  O1    -33.73  30.0  2
 U32  Var_04    C5    C4   C3   C2    116.20  30.0  2
 U32  Var_05    H5C1  C5   C4   C3   -176.84  30.0  3
 U32  Var_06    H6C1  C6   C4   C3    -64.19  30.0  3
 U32  Var_07    H111  N11  S16  C14  -166.14  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
 U32  plan-1  C2   0.020
 U32  plan-1  C3   0.020
 U32  plan-1  C4   0.020
 U32  plan-1  S7   0.020
 U32  plan-1  C8   0.020
 U32  plan-1  N9   0.020
 U32  plan-1  H2   0.020
 U32  plan-1  N90  0.020
 U32  plan-2  C13  0.020
 U32  plan-2  C14  0.020
 U32  plan-2  C16  0.020
 U32  plan-2  C17  0.020
 U32  plan-2  C18  0.020
 U32  plan-2  C19  0.020
 U32  plan-2  S16  0.020
 U32  plan-2  H13  0.020
 U32  plan-2  H16  0.020
 U32  plan-2  H17  0.020
 U32  plan-2  H19  0.020
 U32  plan-2  N90  0.020

