# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 21:43:23 2020
#   Inital geometry file: a 75 line input string
#   Ligand name: N-butylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCN[S](=O)(=O)c1ccccc1
#
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
 NBB  NBB  N-butylbenzenesulfonamide  ligand  29  14  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_NBB
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
 NBB  O1S   O  OS    0  -0.657  -2.4842  -0.7336  -1.0418
 NBB  S     S  S     0   1.377  -1.4802   0.1709  -0.5064
 NBB  O2S   O  OS    0  -0.658  -1.7893   1.5792  -0.3214
 NBB  N10   N  NC1   0  -0.731  -1.0647  -0.4274   0.9674
 NBB  C11   C  CH2   0  -0.266  -0.0571   0.2693   1.7659
 NBB  C12   C  CH2   0  -0.442   0.1233  -0.4480   3.0935
 NBB  C13   C  CH2   0  -0.426   1.1287   0.2596   3.9931
 NBB  C14   C  CH3   0  -0.661   1.3317  -0.4655   5.3156
 NBB  C4    C  CR6   0  -0.199  -0.0372   0.0619  -1.5329
 NBB  C5    C  CR16  0  -0.232   0.8122   1.1551  -1.6435
 NBB  C6    C  CR16  0  -0.243   1.9598   1.0399  -2.4156
 NBB  C1    C  CR16  0  -0.236   2.2476  -0.1527  -3.0646
 NBB  C2    C  CR16  0  -0.243   1.3881  -1.2385  -2.9477
 NBB  C3    C  CR16  0  -0.237   0.2394  -1.1377  -2.1790
 NBB  H10   H  HNC1  0   0.409  -0.9355  -1.4339   0.9354
 NBB  H111  H  HCH2  0   0.253  -0.4013   1.2886   1.9412
 NBB  H112  H  HCH2  0   0.234   0.9058   0.3295   1.2443
 NBB  H121  H  HCH2  0   0.228   0.4585  -1.4744   2.9111
 NBB  H122  H  HCH2  0   0.233  -0.8428  -0.5176   3.6011
 NBB  H131  H  HCH2  0   0.220   0.7878   1.2813   4.1834
 NBB  H132  H  HCH2  0   0.220   2.0857   0.3489   3.4711
 NBB  H141  H  HCH3  0   0.230   2.0502   0.0560   5.9485
 NBB  H142  H  HCH3  0   0.219   0.3955  -0.5417   5.8713
 NBB  H143  H  HCH3  0   0.219   1.7043  -1.4793   5.1580
 NBB  H5    H  HCR6  0   0.285   0.5855   2.0889  -1.1473
 NBB  H6    H  HCR6  0   0.274   2.6256   1.8868  -2.5117
 NBB  H1    H  HCR6  0   0.273   3.1421  -0.2364  -3.6675
 NBB  H2    H  HCR6  0   0.273   1.6093  -2.1655  -3.4593
 NBB  H3    H  HCR6  0   0.285  -0.4303  -1.9831  -2.0965

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
 NBB  O1S  S     double    1.454  0.020  1.454
 NBB  S    O2S   double    1.454  0.020  1.454
 NBB  S    N10   single    1.644  0.020  1.644
 NBB  S    C4    single    1.774  0.020  1.774
 NBB  N10  C11   single    1.462  0.020  1.462
 NBB  N10  H10   single    0.890  0.020  1.040
 NBB  C11  C12   single    1.520  0.020  1.520
 NBB  C11  H111  single    0.970  0.020  1.090
 NBB  C11  H112  single    0.970  0.020  1.090
 NBB  C12  C13   single    1.523  0.020  1.523
 NBB  C12  H121  single    0.970  0.020  1.090
 NBB  C12  H122  single    0.970  0.020  1.090
 NBB  C13  C14   single    1.522  0.020  1.522
 NBB  C13  H131  single    0.970  0.020  1.090
 NBB  C13  H132  single    0.970  0.020  1.090
 NBB  C14  H141  single    0.970  0.020  1.090
 NBB  C14  H142  single    0.970  0.020  1.090
 NBB  C14  H143  single    0.970  0.020  1.090
 NBB  C4   C5    aromatic  1.389  0.020  1.389
 NBB  C4   C3    aromatic  1.390  0.020  1.390
 NBB  C5   C6    aromatic  1.388  0.020  1.388
 NBB  C5   H5    single    0.930  0.020  1.080
 NBB  C6   C1    aromatic  1.388  0.020  1.388
 NBB  C6   H6    single    0.930  0.020  1.080
 NBB  C1   C2    aromatic  1.390  0.020  1.390
 NBB  C1   H1    single    0.930  0.020  1.080
 NBB  C2   C3    aromatic  1.386  0.020  1.386
 NBB  C2   H2    single    0.930  0.020  1.080
 NBB  C3   H3    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
 NBB  C4    S    N10   106.90  3.000
 NBB  C4    S    O2S   107.83  3.000
 NBB  N10   S    O2S   106.99  3.000
 NBB  C4    S    O1S   108.08  3.000
 NBB  N10   S    O1S   106.16  3.000
 NBB  O2S   S    O1S   120.19  3.000
 NBB  H10   N10  C11   113.70  3.000
 NBB  H10   N10  S     111.39  3.000
 NBB  C11   N10  S     119.36  3.000
 NBB  H112  C11  H111  107.60  3.000
 NBB  H112  C11  C12   109.70  3.000
 NBB  H111  C11  C12   109.78  3.000
 NBB  H112  C11  N10   111.80  3.000
 NBB  H111  C11  N10   108.41  3.000
 NBB  C12   C11  N10   109.51  3.000
 NBB  H122  C12  H121  106.75  3.000
 NBB  H122  C12  C13   109.79  3.000
 NBB  H121  C12  C13   109.37  3.000
 NBB  H122  C12  C11   109.31  3.000
 NBB  H121  C12  C11   109.47  3.000
 NBB  C13   C12  C11   112.02  3.000
 NBB  H132  C13  H131  106.23  3.000
 NBB  H132  C13  C14   109.69  3.000
 NBB  H131  C13  C14   109.60  3.000
 NBB  H132  C13  C12   109.48  3.000
 NBB  H131  C13  C12   109.33  3.000
 NBB  C14   C13  C12   112.33  3.000
 NBB  H143  C14  H142  107.54  3.000
 NBB  H143  C14  H141  107.64  3.000
 NBB  H142  C14  H141  107.65  3.000
 NBB  H143  C14  C13   111.26  3.000
 NBB  H142  C14  C13   111.18  3.000
 NBB  H141  C14  C13   111.38  3.000
 NBB  C3    C4   C5    121.37  3.000
 NBB  C3    C4   S     118.93  3.000
 NBB  C5    C4   S     119.68  3.000
 NBB  H5    C5   C6    120.02  3.000
 NBB  H5    C5   C4    120.99  3.000
 NBB  C6    C5   C4    118.99  3.000
 NBB  H6    C6   C1    120.24  3.000
 NBB  H6    C6   C5    119.57  3.000
 NBB  C1    C6   C5    120.19  3.000
 NBB  H1    C1   C2    119.85  3.000
 NBB  H1    C1   C6    119.90  3.000
 NBB  C2    C1   C6    120.25  3.000
 NBB  H2    C2   C3    119.62  3.000
 NBB  H2    C2   C1    120.22  3.000
 NBB  C3    C2   C1    120.16  3.000
 NBB  H3    C3   C2    119.91  3.000
 NBB  H3    C3   C4    121.05  3.000
 NBB  C2    C3   C4    119.04  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
 NBB  CONST_01  C1    C6   C5   C4      0.00   0.0  0
 NBB  CONST_02  C1    C2   C3   C4      0.00   0.0  0
 NBB  CONST_03  C2    C3   C4   C5      0.00   0.0  0
 NBB  CONST_04  C2    C1   C6   C5      0.00   0.0  0
 NBB  CONST_05  C3    C4   C5   C6      0.00   0.0  0
 NBB  CONST_06  C3    C2   C1   C6      0.00   0.0  0
 NBB  CONST_07  C6    C5   C4   S     180.00   0.0  0
 NBB  CONST_08  C2    C3   C4   S     180.00   0.0  0
 NBB  CONST_09  H6    C6   C5   C4    180.00   0.0  0
 NBB  CONST_10  H2    C2   C3   C4    180.00   0.0  0
 NBB  CONST_11  H3    C3   C4   C5    180.00   0.0  0
 NBB  CONST_12  H1    C1   C6   C5    180.00   0.0  0
 NBB  CONST_13  H5    C5   C6   C1    180.00   0.0  0
 NBB  Var_01    C5    C4   S    O1S   152.00  30.0  2
 NBB  Var_02    C4    S    N10  C11    64.60  30.0  1
 NBB  Var_03    C12   C11  N10  S     178.36  30.0  3
 NBB  Var_04    C13   C12  C11  N10  -178.02  30.0  3
 NBB  Var_05    C14   C13  C12  C11  -179.06  30.0  3
 NBB  Var_06    H141  C14  C13  C12  -179.75  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
 NBB  plan-1  S   0.020
 NBB  plan-1  C4  0.020
 NBB  plan-1  C5  0.020
 NBB  plan-1  C6  0.020
 NBB  plan-1  C1  0.020
 NBB  plan-1  C2  0.020
 NBB  plan-1  C3  0.020
 NBB  plan-1  H5  0.020
 NBB  plan-1  H6  0.020
 NBB  plan-1  H1  0.020
 NBB  plan-1  H2  0.020
 NBB  plan-1  H3  0.020

