# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 08:32:52 2021
#   Inital geometry file: a 99 line input string
#   Ligand name: 3,5-di~{tert}-butylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)c1cc(cc(c1)[S](N)(=O)=O)C(C)(C)C
#
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
 VD8  VD8  3,5-di~{tert}-butylbenzenesulfonamide  ligand  41  18  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VD8
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
 VD8  O10  O  OS    0  -0.663  23.9963  1.3736  11.2815
 VD8  S7   S  S     0   1.357  23.7633  2.6353  10.5973
 VD8  O9   O  OS    0  -0.656  24.2249  2.8135   9.2307
 VD8  N8   N  NC2   0  -0.882  22.1359  2.8491  10.5750
 VD8  C6   C  CR6   0  -0.139  24.4663  3.9269  11.5916
 VD8  C2   C  CR16  0  -0.342  25.3754  4.7993  11.0317
 VD8  C5   C  CR16  0  -0.362  24.1067  3.9949  12.9349
 VD8  C4   C  CR6   0   0.252  24.6689  4.9694  13.7414
 VD8  C11  C  CT    0  -0.177  24.3288  5.1073  15.2209
 VD8  C14  C  CH3   0  -0.632  23.8045  6.5228  15.4946
 VD8  C13  C  CH3   0  -0.672  23.2645  4.1044  15.6653
 VD8  C12  C  CH3   0  -0.629  25.5976  4.8641  16.0504
 VD8  C3   C  CR16  0  -0.406  25.5954  5.8465  13.1620
 VD8  C1   C  CR6   0   0.243  25.9635  5.7888  11.8262
 VD8  C15  C  CT    0  -0.173  26.9544  6.7608  11.1943
 VD8  C18  C  CH3   0  -0.635  28.0992  5.9746  10.5423
 VD8  C17  C  CH3   0  -0.672  27.5587  7.7246  12.2150
 VD8  C16  C  CH3   0  -0.629  26.2210  7.5833  10.1256
 VD8  H1   H  HNC2  0   0.418  21.6694  2.6540  11.4528
 VD8  H2   H  HNC2  0   0.419  21.8369  3.7325  10.1779
 VD8  H3   H  HCR6  0   0.272  25.6241  4.7175   9.9824
 VD8  H4   H  HCR6  0   0.273  23.3972  3.2882  13.3442
 VD8  H5   H  HCH3  0   0.232  23.5415  6.6260  16.5491
 VD8  H6   H  HCH3  0   0.229  24.5492  7.2878  15.2702
 VD8  H7   H  HCH3  0   0.232  22.9134  6.7403  14.9032
 VD8  H8   H  HCH3  0   0.243  23.0458  4.2503  16.7242
 VD8  H9   H  HCH3  0   0.233  22.3279  4.2291  15.1181
 VD8  H10  H  HCH3  0   0.233  23.5962  3.0716  15.5419
 VD8  H11  H  HCH3  0   0.231  25.3746  4.9558  17.1154
 VD8  H12  H  HCH3  0   0.231  25.9968  3.8638  15.8743
 VD8  H13  H  HCH3  0   0.229  26.3846  5.5831  15.8187
 VD8  H14  H  HCR6  0   0.253  26.0422  6.6025  13.7926
 VD8  H15  H  HCH3  0   0.232  28.6513  5.3941  11.2833
 VD8  H16  H  HCH3  0   0.230  27.7456  5.2864   9.7737
 VD8  H17  H  HCH3  0   0.232  28.8009  6.6614  10.0650
 VD8  H18  H  HCH3  0   0.233  28.1066  7.2004  13.0007
 VD8  H19  H  HCH3  0   0.243  28.2647  8.3890  11.7141
 VD8  H20  H  HCH3  0   0.232  26.8043  8.3555  12.6882
 VD8  H21  H  HCH3  0   0.231  25.4123  8.1682  10.5675
 VD8  H22  H  HCH3  0   0.231  26.9106  8.2771   9.6413
 VD8  H23  H  HCH3  0   0.230  25.7905  6.9525   9.3468

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
 VD8  O9   S7   double    1.453  0.020  1.453
 VD8  O10  S7   double    1.454  0.020  1.454
 VD8  C16  C15  single    1.535  0.020  1.535
 VD8  C18  C15  single    1.534  0.020  1.534
 VD8  S7   N8   single    1.642  0.020  1.642
 VD8  S7   C6   single    1.775  0.020  1.775
 VD8  C2   C6   aromatic  1.379  0.020  1.379
 VD8  C2   C1   aromatic  1.399  0.020  1.399
 VD8  C15  C1   single    1.525  0.020  1.525
 VD8  C15  C17  single    1.528  0.020  1.528
 VD8  C6   C5   aromatic  1.392  0.020  1.392
 VD8  C1   C3   aromatic  1.387  0.020  1.387
 VD8  C5   C4   aromatic  1.384  0.020  1.384
 VD8  C3   C4   aromatic  1.401  0.020  1.401
 VD8  C4   C11  single    1.524  0.020  1.524
 VD8  C11  C14  single    1.534  0.020  1.534
 VD8  C11  C13  single    1.528  0.020  1.528
 VD8  C11  C12  single    1.535  0.020  1.535
 VD8  N8   H1   single    0.890  0.020  1.040
 VD8  N8   H2   single    0.890  0.020  1.040
 VD8  C2   H3   single    0.930  0.020  1.080
 VD8  C5   H4   single    0.930  0.020  1.080
 VD8  C14  H5   single    0.970  0.020  1.090
 VD8  C14  H6   single    0.970  0.020  1.090
 VD8  C14  H7   single    0.970  0.020  1.090
 VD8  C13  H8   single    0.970  0.020  1.090
 VD8  C13  H9   single    0.970  0.020  1.090
 VD8  C13  H10  single    0.970  0.020  1.090
 VD8  C12  H11  single    0.970  0.020  1.090
 VD8  C12  H12  single    0.970  0.020  1.090
 VD8  C12  H13  single    0.970  0.020  1.090
 VD8  C3   H14  single    0.930  0.020  1.080
 VD8  C18  H15  single    0.970  0.020  1.090
 VD8  C18  H16  single    0.970  0.020  1.090
 VD8  C18  H17  single    0.970  0.020  1.090
 VD8  C17  H18  single    0.970  0.020  1.090
 VD8  C17  H19  single    0.970  0.020  1.090
 VD8  C17  H20  single    0.970  0.020  1.090
 VD8  C16  H21  single    0.970  0.020  1.090
 VD8  C16  H22  single    0.970  0.020  1.090
 VD8  C16  H23  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
 VD8  C6   S7   N8   107.79  3.000
 VD8  C6   S7   O9   108.16  3.000
 VD8  N8   S7   O9   106.63  3.000
 VD8  C6   S7   O10  107.72  3.000
 VD8  N8   S7   O10  106.16  3.000
 VD8  O9   S7   O10  119.86  3.000
 VD8  H2   N8   H1   111.81  3.000
 VD8  H2   N8   S7   114.29  3.000
 VD8  H1   N8   S7   114.81  3.000
 VD8  C5   C6   C2   122.09  3.000
 VD8  C5   C6   S7   118.27  3.000
 VD8  C2   C6   S7   119.61  3.000
 VD8  H3   C2   C1   120.53  3.000
 VD8  H3   C2   C6   119.85  3.000
 VD8  C1   C2   C6   119.62  3.000
 VD8  H4   C5   C4   120.38  3.000
 VD8  H4   C5   C6   120.17  3.000
 VD8  C4   C5   C6   119.45  3.000
 VD8  C3   C4   C11  119.49  3.000
 VD8  C11  C4   C5   122.58  3.000
 VD8  C3   C4   C5   117.92  3.000
 VD8  C12  C11  C13  108.32  3.000
 VD8  C12  C11  C14  109.40  3.000
 VD8  C13  C11  C14  108.40  3.000
 VD8  C12  C11  C4   109.00  3.000
 VD8  C13  C11  C4   112.22  3.000
 VD8  C14  C11  C4   109.44  3.000
 VD8  H7   C14  H6   107.83  3.000
 VD8  H7   C14  H5   107.93  3.000
 VD8  H6   C14  H5   107.27  3.000
 VD8  H7   C14  C11  111.49  3.000
 VD8  H6   C14  C11  112.15  3.000
 VD8  H5   C14  C11  109.99  3.000
 VD8  H10  C13  H9   108.18  3.000
 VD8  H10  C13  H8   107.29  3.000
 VD8  H9   C13  H8   107.41  3.000
 VD8  H10  C13  C11  112.11  3.000
 VD8  H9   C13  C11  112.12  3.000
 VD8  H8   C13  C11  109.51  3.000
 VD8  H13  C12  H12  107.82  3.000
 VD8  H13  C12  H11  107.40  3.000
 VD8  H12  C12  H11  108.01  3.000
 VD8  H13  C12  C11  112.15  3.000
 VD8  H12  C12  C11  111.12  3.000
 VD8  H11  C12  C11  110.17  3.000
 VD8  H14  C3   C1   118.76  3.000
 VD8  H14  C3   C4   118.02  3.000
 VD8  C1   C3   C4   123.22  3.000
 VD8  C15  C1   C3   123.03  3.000
 VD8  C3   C1   C2   117.71  3.000
 VD8  C15  C1   C2   119.26  3.000
 VD8  C16  C15  C17  108.42  3.000
 VD8  C17  C15  C18  108.17  3.000
 VD8  C16  C15  C18  109.58  3.000
 VD8  C17  C15  C1   112.46  3.000
 VD8  C18  C15  C1   109.53  3.000
 VD8  C16  C15  C1   108.63  3.000
 VD8  H17  C18  H16  107.29  3.000
 VD8  H17  C18  H15  107.85  3.000
 VD8  H16  C18  H15  107.87  3.000
 VD8  H17  C18  C15  110.06  3.000
 VD8  H16  C18  C15  112.39  3.000
 VD8  H15  C18  C15  111.19  3.000
 VD8  H20  C17  H19  107.11  3.000
 VD8  H20  C17  H18  108.20  3.000
 VD8  H19  C17  H18  107.34  3.000
 VD8  H20  C17  C15  112.38  3.000
 VD8  H19  C17  C15  109.47  3.000
 VD8  H18  C17  C15  112.10  3.000
 VD8  H23  C16  H22  107.46  3.000
 VD8  H23  C16  H21  107.86  3.000
 VD8  H22  C16  H21  107.89  3.000
 VD8  H23  C16  C15  112.07  3.000
 VD8  H22  C16  C15  110.34  3.000
 VD8  H21  C16  C15  111.05  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
 VD8  CONST_01  C3   C1   C2   C6      0.00   0.0  0
 VD8  CONST_02  C3   C4   C5   C6      0.00   0.0  0
 VD8  CONST_03  C4   C5   C6   C2      0.00   0.0  0
 VD8  CONST_04  C4   C3   C1   C2      0.00   0.0  0
 VD8  CONST_05  C1   C2   C6   C5      0.00   0.0  0
 VD8  CONST_06  C1   C3   C4   C5      0.00   0.0  0
 VD8  CONST_07  C1   C2   C6   S7    180.00   0.0  0
 VD8  CONST_08  C4   C5   C6   S7    180.00   0.0  0
 VD8  CONST_09  C15  C1   C2   C6    180.00   0.0  0
 VD8  CONST_10  C11  C4   C5   C6    180.00   0.0  0
 VD8  CONST_11  C15  C1   C3   C4    180.00   0.0  0
 VD8  CONST_12  C1   C3   C4   C11   180.00   0.0  0
 VD8  CONST_13  H4   C5   C6   C2    180.00   0.0  0
 VD8  CONST_14  H14  C3   C1   C2    180.00   0.0  0
 VD8  CONST_15  H3   C2   C6   C5    180.00   0.0  0
 VD8  Var_01    C2   C6   S7   O10   125.77  30.0  2
 VD8  Var_02    C16  C15  C1   C2     63.14  30.0  2
 VD8  Var_03    C14  C11  C4   C5   -123.23  30.0  2
 VD8  Var_04    H1   N8   S7   C6    -70.33  30.0  3
 VD8  Var_05    H5   C14  C11  C4    179.02  30.0  3
 VD8  Var_06    H8   C13  C11  C4   -179.25  30.0  3
 VD8  Var_07    H11  C12  C11  C4   -179.85  30.0  3
 VD8  Var_08    H21  C16  C15  C1     61.47  30.0  3
 VD8  Var_09    H15  C18  C15  C1    -62.00  30.0  3
 VD8  Var_10    H18  C17  C15  C1     60.48  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
 VD8  plan-1  S7   0.020
 VD8  plan-1  C6   0.020
 VD8  plan-1  C2   0.020
 VD8  plan-1  C5   0.020
 VD8  plan-1  C4   0.020
 VD8  plan-1  C11  0.020
 VD8  plan-1  C3   0.020
 VD8  plan-1  C1   0.020
 VD8  plan-1  C15  0.020
 VD8  plan-1  H3   0.020
 VD8  plan-1  H4   0.020
 VD8  plan-1  H14  0.020

