# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 18:01:55 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: N-(3-methylbutyl)-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CCN[S](=O)(=O)c1ccc(cc1)c2csc(C)n2
#
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
 2D1  2D1  N-(3-methylbutyl)-4-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide  ligand  41  21  .  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_2D1
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
 2D1  O2   O  OS    0  -0.656  -2.2932  -3.2907   0.4287
 2D1  S1   S  S     0   1.377  -2.2928  -2.0610  -0.3470
 2D1  O1   O  OS    0  -0.658  -2.7576  -2.0678  -1.7248
 2D1  N1   N  NC1   0  -0.730  -3.2429  -0.9983   0.4738
 2D1  C5   C  CH2   0  -0.270  -3.4594   0.3381  -0.0803
 2D1  C4   C  CH2   0  -0.432  -4.4227   1.1041   0.8131
 2D1  C2   C  CH1   0  -0.240  -4.6977   2.5262   0.3220
 2D1  C3   C  CH3   0  -0.659  -5.4432   2.5413  -1.0092
 2D1  C1   C  CH3   0  -0.651  -5.4780   3.3025   1.3778
 2D1  C6   C  CR6   0  -0.222  -0.6489  -1.4026  -0.3271
 2D1  C11  C  CR16  0  -0.216   0.1693  -1.6584   0.7657
 2D1  C10  C  CR16  0  -0.283   1.4367  -1.1073   0.8103
 2D1  C9   C  CR6   0   0.068   1.9031  -0.2960  -0.2270
 2D1  C8   C  CR16  0  -0.322   1.0654  -0.0579  -1.3181
 2D1  C7   C  CR16  0  -0.208  -0.2039  -0.6054  -1.3740
 2D1  C12  C  CR5   0   0.370   3.2498   0.2805  -0.1548
 2D1  N2   N  N     0  -0.403   4.0465  -0.0141   0.9210
 2D1  C14  C  CR5   0   0.060   5.1990   0.5628   0.8510
 2D1  C15  C  CH3   0  -0.730   6.2823   0.4295   1.8614
 2D1  S2   S  S2    0   0.241   5.4013   1.5346  -0.5697
 2D1  C13  C  CR15  0  -0.575   3.8236   1.1130  -1.0701
 2D1  H1   H  HNC1  0   0.408  -3.0275  -0.9996   1.4663
 2D1  H2   H  HCH2  0   0.233  -2.5215   0.8997  -0.1715
 2D1  H3   H  HCH2  0   0.256  -3.8750   0.2223  -1.0801
 2D1  H4   H  HCH2  0   0.229  -5.3658   0.5536   0.8872
 2D1  H5   H  HCH2  0   0.234  -4.0043   1.1516   1.8239
 2D1  H6   H  HCH1  0   0.219  -3.7326   3.0269   0.1793
 2D1  H7   H  HCH3  0   0.230  -5.6318   3.5652  -1.3361
 2D1  H8   H  HCH3  0   0.229  -4.8881   2.0461  -1.8068
 2D1  H9   H  HCH3  0   0.215  -6.4105   2.0408  -0.9170
 2D1  H10  H  HCH3  0   0.215  -6.4350   2.8201   1.5908
 2D1  H11  H  HCH3  0   0.226  -4.9252   3.3681   2.3163
 2D1  H12  H  HCH3  0   0.227  -5.6884   4.3195   1.0431
 2D1  H13  H  HCR6  0   0.285  -0.1650  -2.2878   1.5796
 2D1  H14  H  HCR6  0   0.269   2.0745  -1.3124   1.6583
 2D1  H15  H  HCR6  0   0.264   1.3968   0.5565  -2.1447
 2D1  H16  H  HCR6  0   0.286  -0.8298  -0.4143  -2.2349
 2D1  H17  H  HCH3  0   0.269   7.1557  -0.0675   1.4385
 2D1  H18  H  HCH3  0   0.267   6.6035   1.4036   2.2296
 2D1  H19  H  HCH3  0   0.268   5.9256  -0.1603   2.7029
 2D1  H20  H  HCR5  0   0.309   3.4126   1.4966  -1.9901

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
 2D1  C1   C2   single    1.525  0.020  1.525
 2D1  O2   S1   double    1.454  0.020  1.454
 2D1  C2   C3   single    1.526  0.020  1.526
 2D1  C2   C4   single    1.529  0.020  1.529
 2D1  C7   C8   aromatic  1.383  0.020  1.383
 2D1  C7   C6   aromatic  1.389  0.020  1.389
 2D1  S1   O1   double    1.454  0.020  1.454
 2D1  S1   N1   single    1.645  0.020  1.645
 2D1  S1   C6   single    1.771  0.020  1.771
 2D1  C4   C5   single    1.521  0.020  1.521
 2D1  C8   C9   aromatic  1.396  0.020  1.396
 2D1  N1   C5   single    1.463  0.020  1.463
 2D1  C6   C11  aromatic  1.389  0.020  1.389
 2D1  N2   C14  aromatic  1.291  0.020  1.291
 2D1  N2   C12  aromatic  1.371  0.020  1.371
 2D1  C15  C14  single    1.487  0.020  1.487
 2D1  C9   C12  single    1.467  0.020  1.467
 2D1  C9   C10  aromatic  1.397  0.020  1.397
 2D1  C11  C10  aromatic  1.383  0.020  1.383
 2D1  C14  S2   aromatic  1.733  0.020  1.733
 2D1  C12  C13  aromatic  1.364  0.020  1.364
 2D1  C13  S2   aromatic  1.708  0.020  1.708
 2D1  N1   H1   single    0.890  0.020  1.040
 2D1  C5   H2   single    0.970  0.020  1.090
 2D1  C5   H3   single    0.970  0.020  1.090
 2D1  C4   H4   single    0.970  0.020  1.090
 2D1  C4   H5   single    0.970  0.020  1.090
 2D1  C2   H6   single    0.970  0.020  1.090
 2D1  C3   H7   single    0.970  0.020  1.090
 2D1  C3   H8   single    0.970  0.020  1.090
 2D1  C3   H9   single    0.970  0.020  1.090
 2D1  C1   H10  single    0.970  0.020  1.090
 2D1  C1   H11  single    0.970  0.020  1.090
 2D1  C1   H12  single    0.970  0.020  1.090
 2D1  C11  H13  single    0.930  0.020  1.080
 2D1  C10  H14  single    0.930  0.020  1.080
 2D1  C8   H15  single    0.930  0.020  1.080
 2D1  C7   H16  single    0.930  0.020  1.080
 2D1  C15  H17  single    0.970  0.020  1.090
 2D1  C15  H18  single    0.970  0.020  1.090
 2D1  C15  H19  single    0.970  0.020  1.090
 2D1  C13  H20  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
 2D1  C6   S1   N1   106.88  3.000
 2D1  C6   S1   O1   108.01  3.000
 2D1  N1   S1   O1   106.93  3.000
 2D1  C6   S1   O2   107.98  3.000
 2D1  N1   S1   O2   106.26  3.000
 2D1  O1   S1   O2   120.10  3.000
 2D1  H1   N1   C5   113.75  3.000
 2D1  H1   N1   S1   111.36  3.000
 2D1  C5   N1   S1   119.12  3.000
 2D1  H3   C5   H2   107.72  3.000
 2D1  H3   C5   C4   110.56  3.000
 2D1  H2   C5   C4   109.42  3.000
 2D1  H3   C5   N1   107.89  3.000
 2D1  H2   C5   N1   111.89  3.000
 2D1  C4   C5   N1   109.35  3.000
 2D1  H5   C4   H4   106.77  3.000
 2D1  H5   C4   C2   108.95  3.000
 2D1  H4   C4   C2   109.54  3.000
 2D1  H5   C4   C5   108.79  3.000
 2D1  H4   C4   C5   109.41  3.000
 2D1  C2   C4   C5   113.18  3.000
 2D1  H6   C2   C1   107.94  3.000
 2D1  H6   C2   C3   108.18  3.000
 2D1  C1   C2   C3   110.42  3.000
 2D1  H6   C2   C4   107.95  3.000
 2D1  C3   C2   C4   112.16  3.000
 2D1  C1   C2   C4   110.06  3.000
 2D1  H9   C3   H8   107.71  3.000
 2D1  H9   C3   H7   107.58  3.000
 2D1  H8   C3   H7   107.15  3.000
 2D1  H9   C3   C2   110.75  3.000
 2D1  H8   C3   C2   112.63  3.000
 2D1  H7   C3   C2   110.80  3.000
 2D1  H12  C1   H11  107.79  3.000
 2D1  H12  C1   H10  107.60  3.000
 2D1  H11  C1   H10  107.61  3.000
 2D1  H12  C1   C2   111.14  3.000
 2D1  H11  C1   C2   111.52  3.000
 2D1  H10  C1   C2   111.00  3.000
 2D1  C7   C6   C11  120.67  3.000
 2D1  C11  C6   S1   119.15  3.000
 2D1  C7   C6   S1   120.15  3.000
 2D1  H13  C11  C10  119.40  3.000
 2D1  H13  C11  C6   121.14  3.000
 2D1  C10  C11  C6   119.46  3.000
 2D1  H14  C10  C9   119.72  3.000
 2D1  H14  C10  C11  119.37  3.000
 2D1  C9   C10  C11  120.90  3.000
 2D1  C12  C9   C8   121.49  3.000
 2D1  C12  C9   C10  119.89  3.000
 2D1  C8   C9   C10  118.62  3.000
 2D1  H15  C8   C7   118.35  3.000
 2D1  H15  C8   C9   120.68  3.000
 2D1  C7   C8   C9   120.97  3.000
 2D1  H16  C7   C8   119.55  3.000
 2D1  H16  C7   C6   121.07  3.000
 2D1  C8   C7   C6   119.38  3.000
 2D1  C13  C12  N2   114.42  3.000
 2D1  C13  C12  C9   126.38  3.000
 2D1  N2   C12  C9   119.20  3.000
 2D1  C14  N2   C12  112.35  3.000
 2D1  S2   C14  C15  121.47  3.000
 2D1  S2   C14  N2   113.53  3.000
 2D1  C15  C14  N2   124.99  3.000
 2D1  H19  C15  H18  108.66  3.000
 2D1  H19  C15  H17  108.40  3.000
 2D1  H18  C15  H17  107.60  3.000
 2D1  H19  C15  C14  109.59  3.000
 2D1  H18  C15  C14  111.36  3.000
 2D1  H17  C15  C14  111.15  3.000
 2D1  C13  S2   C14   89.65  3.000
 2D1  H20  C13  S2   120.94  3.000
 2D1  H20  C13  C12  129.02  3.000
 2D1  S2   C13  C12  110.04  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
 2D1  CONST_01  C9   C8   C7   C6      0.00   0.0  0
 2D1  CONST_02  C9   C10  C11  C6      0.00   0.0  0
 2D1  CONST_03  C8   C7   C6   C11     0.00   0.0  0
 2D1  CONST_04  C8   C9   C10  C11     0.00   0.0  0
 2D1  CONST_05  C12  C9   C10  C11   180.00   0.0  0
 2D1  CONST_06  C7   C8   C9   C10     0.00   0.0  0
 2D1  CONST_07  N2   C12  C9   C10     0.00   0.0  0
 2D1  CONST_08  C13  C12  C9   C10   180.00   0.0  0
 2D1  CONST_09  C7   C6   C11  C10     0.00   0.0  0
 2D1  CONST_10  C14  N2   C12  C9    180.00   0.0  0
 2D1  CONST_11  S2   C13  C12  C9    180.00   0.0  0
 2D1  CONST_12  N2   C12  C9   C8    180.00   0.0  0
 2D1  CONST_13  C13  C12  C9   C8      0.00   0.0  0
 2D1  CONST_14  C12  C9   C8   C7    180.00   0.0  0
 2D1  CONST_15  S2   C14  N2   C12     0.00   0.0  0
 2D1  CONST_16  C14  S2   C13  C12     0.00   0.0  0
 2D1  CONST_17  C13  S2   C14  N2      0.00   0.0  0
 2D1  CONST_18  S2   C13  C12  N2      0.00   0.0  0
 2D1  CONST_19  C13  C12  N2   C14     0.00   0.0  0
 2D1  CONST_20  C8   C7   C6   S1    180.00   0.0  0
 2D1  CONST_21  C10  C11  C6   S1    180.00   0.0  0
 2D1  CONST_22  C15  C14  N2   C12   180.00   0.0  0
 2D1  CONST_23  C13  S2   C14  C15   180.00   0.0  0
 2D1  CONST_24  H15  C8   C7   C6    180.00   0.0  0
 2D1  CONST_25  H14  C10  C11  C6    180.00   0.0  0
 2D1  CONST_26  H16  C7   C6   C11   180.00   0.0  0
 2D1  CONST_27  H20  C13  C12  C9      0.00   0.0  0
 2D1  CONST_28  H13  C11  C10  C9    180.00   0.0  0
 2D1  Var_01    C7   C6   S1   O2    152.95  30.0  2
 2D1  Var_02    H17  C15  C14  N2    115.23  30.0  2
 2D1  Var_03    C6   S1   N1   C5     66.05  30.0  1
 2D1  Var_04    C4   C5   N1   S1    177.04  30.0  3
 2D1  Var_05    C2   C4   C5   N1    179.25  30.0  2
 2D1  Var_06    C1   C2   C4   C5   -170.66  30.0  1
 2D1  Var_07    H10  C1   C2   C4    -59.99  30.0  3
 2D1  Var_08    H7   C3   C2   C4    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
 2D1  plan-1  C9   0.020
 2D1  plan-1  C12  0.020
 2D1  plan-1  N2   0.020
 2D1  plan-1  C14  0.020
 2D1  plan-1  C15  0.020
 2D1  plan-1  S2   0.020
 2D1  plan-1  C13  0.020
 2D1  plan-1  H20  0.020
 2D1  plan-2  S1   0.020
 2D1  plan-2  C6   0.020
 2D1  plan-2  C11  0.020
 2D1  plan-2  C10  0.020
 2D1  plan-2  C9   0.020
 2D1  plan-2  C8   0.020
 2D1  plan-2  C7   0.020
 2D1  plan-2  C12  0.020
 2D1  plan-2  H13  0.020
 2D1  plan-2  H14  0.020
 2D1  plan-2  H15  0.020
 2D1  plan-2  H16  0.020

