# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 10:49:22 2021
#   Inital geometry file: a 75 line input string
#   Ligand name: 4-amino-N-(2-hydroxyethyl)-N-methylbenzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CCO)[S](=O)(=O)c1ccc(N)cc1
#
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
 WL7  WL7  4-amino-N-(2-hydroxyethyl)-N-methylbenzene-1-sulfonamide  ligand  29  15  .  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_WL7
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
 WL7  C10  C  CR16  0  -0.227  -23.7407  23.1838  -29.0361
 WL7  C15  C  CR16  0  -0.227  -23.2970  21.4414  -30.6419
 WL7  C01  C  CH3   0  -0.550  -20.0352  22.6141  -31.1682
 WL7  C03  C  CH2   0  -0.328  -20.5208  24.4637  -29.6320
 WL7  C04  C  CH2   0  -0.166  -19.2890  25.3034  -29.9016
 WL7  C09  C  CR6   0  -0.234  -22.8844  22.2170  -29.5597
 WL7  C11  C  CR16  0  -0.322  -24.9904  23.3728  -29.5858
 WL7  C12  C  CR6   0   0.348  -25.4221  22.6004  -30.6780
 WL7  C14  C  CR16  0  -0.321  -24.5459  21.6299  -31.1941
 WL7  N02  N  N     0  -0.538  -20.2681  23.0303  -29.7905
 WL7  N13  N  NH2   0  -0.853  -26.6710  22.7564  -31.1896
 WL7  O05  O  OH1   0  -0.664  -18.2674  24.9263  -29.0126
 WL7  O07  O  OS    0  -0.662  -20.8165  20.6694  -29.1715
 WL7  O08  O  OS    0  -0.660  -21.2570  22.5252  -27.5418
 WL7  S06  S  S     0   1.360  -21.2641  22.0296  -28.9103
 WL7  H1   H  HCR6  0   0.279  -23.4440  23.7868  -28.1883
 WL7  H2   H  HCR6  0   0.278  -22.6490  20.6811  -31.0570
 WL7  H3   H  HCH3  0   0.269  -19.7431  21.5694  -31.2113
 WL7  H4   H  HCH3  0   0.233  -20.9080  22.7711  -31.8111
 WL7  H5   H  HCH3  0   0.270  -19.2104  23.1971  -31.5707
 WL7  H6   H  HCH2  0   0.239  -21.3202  24.7979  -30.3052
 WL7  H7   H  HCH2  0   0.269  -20.8521  24.6577  -28.6128
 WL7  H8   H  HCH2  0   0.207  -18.9755  25.2046  -30.9480
 WL7  H9   H  HCH2  0   0.218  -19.5909  26.3500  -29.7684
 WL7  H10  H  HCR6  0   0.270  -25.6504  24.1210  -29.1645
 WL7  H11  H  HCR6  0   0.271  -24.8571  21.0188  -32.0324
 WL7  H12  H  HNH2  0   0.393  -27.1700  23.6024  -30.9721
 WL7  H13  H  HNH2  0   0.393  -26.8601  22.3890  -32.1069
 WL7  H14  H  HOH1  0   0.457  -17.5012  25.4791  -29.1896

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
 WL7  C01  N02  single    1.458  0.020  1.458
 WL7  C14  C15  aromatic  1.379  0.020  1.379
 WL7  C14  C12  aromatic  1.406  0.020  1.406
 WL7  N13  C12  single    1.359  0.020  1.359
 WL7  C15  C09  aromatic  1.394  0.020  1.394
 WL7  C12  C11  aromatic  1.406  0.020  1.406
 WL7  N02  C03  single    1.464  0.020  1.464
 WL7  N02  S06  single    1.664  0.020  1.664
 WL7  C04  C03  single    1.515  0.020  1.515
 WL7  C04  O05  single    1.406  0.020  1.406
 WL7  C09  C10  aromatic  1.394  0.020  1.394
 WL7  C09  S06  single    1.756  0.020  1.756
 WL7  C11  C10  aromatic  1.378  0.020  1.378
 WL7  O07  S06  double    1.456  0.020  1.456
 WL7  S06  O08  double    1.455  0.020  1.455
 WL7  C10  H1   single    0.930  0.020  1.080
 WL7  C15  H2   single    0.930  0.020  1.080
 WL7  C01  H3   single    0.970  0.020  1.090
 WL7  C01  H4   single    0.970  0.020  1.090
 WL7  C01  H5   single    0.970  0.020  1.090
 WL7  C03  H6   single    0.970  0.020  1.090
 WL7  C03  H7   single    0.970  0.020  1.090
 WL7  C04  H8   single    0.970  0.020  1.090
 WL7  C04  H9   single    0.970  0.020  1.090
 WL7  C11  H10  single    0.930  0.020  1.080
 WL7  C14  H11  single    0.930  0.020  1.080
 WL7  N13  H12  single    0.890  0.020  1.040
 WL7  N13  H13  single    0.890  0.020  1.040
 WL7  O05  H14  single    0.850  0.020  0.980

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
 WL7  H1   C10  C11  119.00  3.000
 WL7  H1   C10  C09  120.84  3.000
 WL7  C11  C10  C09  120.16  3.000
 WL7  H2   C15  C14  119.02  3.000
 WL7  H2   C15  C09  120.78  3.000
 WL7  C14  C15  C09  120.21  3.000
 WL7  H5   C01  H4   108.08  3.000
 WL7  H5   C01  H3   107.29  3.000
 WL7  H4   C01  H3   109.21  3.000
 WL7  H5   C01  N02  108.54  3.000
 WL7  H4   C01  N02  112.73  3.000
 WL7  H3   C01  N02  110.81  3.000
 WL7  H7   C03  H6   107.35  3.000
 WL7  H7   C03  N02  109.16  3.000
 WL7  H6   C03  N02  110.95  3.000
 WL7  H7   C03  C04  108.37  3.000
 WL7  H6   C03  C04  108.32  3.000
 WL7  N02  C03  C04  112.52  3.000
 WL7  H9   C04  H8   106.28  3.000
 WL7  H9   C04  O05  112.28  3.000
 WL7  H8   C04  O05  111.81  3.000
 WL7  H9   C04  C03  106.46  3.000
 WL7  H8   C04  C03  110.62  3.000
 WL7  O05  C04  C03  109.25  3.000
 WL7  S06  C09  C15  120.07  3.000
 WL7  S06  C09  C10  120.14  3.000
 WL7  C15  C09  C10  119.73  3.000
 WL7  H10  C11  C12  119.66  3.000
 WL7  H10  C11  C10  119.48  3.000
 WL7  C12  C11  C10  120.86  3.000
 WL7  N13  C12  C14  120.93  3.000
 WL7  N13  C12  C11  120.78  3.000
 WL7  C14  C12  C11  118.25  3.000
 WL7  H11  C14  C12  119.65  3.000
 WL7  H11  C14  C15  119.55  3.000
 WL7  C12  C14  C15  120.80  3.000
 WL7  S06  N02  C03  115.36  3.000
 WL7  S06  N02  C01  115.08  3.000
 WL7  C03  N02  C01  114.16  3.000
 WL7  H13  N13  H12  114.27  3.000
 WL7  H13  N13  C12  118.30  3.000
 WL7  H12  N13  C12  118.11  3.000
 WL7  H14  O05  C04  107.97  3.000
 WL7  O08  S06  O07  119.04  3.000
 WL7  O08  S06  N02  106.84  3.000
 WL7  O07  S06  N02  106.45  3.000
 WL7  O08  S06  C09  108.42  3.000
 WL7  O07  S06  C09  108.49  3.000
 WL7  N02  S06  C09  107.01  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
 WL7  CONST_01  C14  C15  C09  C10    0.00   0.0  0
 WL7  CONST_02  C14  C12  C11  C10    0.00   0.0  0
 WL7  CONST_03  C11  C12  C14  C15    0.00   0.0  0
 WL7  CONST_04  C11  C10  C09  C15    0.00   0.0  0
 WL7  CONST_05  C12  C14  C15  C09    0.00   0.0  0
 WL7  CONST_06  C12  C11  C10  C09    0.00   0.0  0
 WL7  CONST_07  N13  C12  C11  C10  180.00   0.0  0
 WL7  CONST_08  N13  C12  C14  C15  180.00   0.0  0
 WL7  CONST_09  S06  C09  C10  C11  180.00   0.0  0
 WL7  CONST_10  S06  C09  C15  C14  180.00   0.0  0
 WL7  CONST_11  H2   C15  C09  C10  180.00   0.0  0
 WL7  CONST_12  H1   C10  C09  C15  180.00   0.0  0
 WL7  CONST_13  H11  C14  C15  C09  180.00   0.0  0
 WL7  CONST_14  H10  C11  C10  C09  180.00   0.0  0
 WL7  Var_01    N02  S06  C09  C10  -90.17  30.0  2
 WL7  Var_02    C09  S06  N02  C01  -70.04  30.0  3
 WL7  Var_03    C04  C03  N02  C01  -69.39  30.0  3
 WL7  Var_04    O05  C04  C03  N02  -59.25  30.0  1
 WL7  Var_05    H3   C01  N02  C03  173.53  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
 WL7  plan-1  C10  0.020
 WL7  plan-1  C15  0.020
 WL7  plan-1  C09  0.020
 WL7  plan-1  C11  0.020
 WL7  plan-1  C12  0.020
 WL7  plan-1  C14  0.020
 WL7  plan-1  N13  0.020
 WL7  plan-1  S06  0.020
 WL7  plan-1  H1   0.020
 WL7  plan-1  H2   0.020
 WL7  plan-1  H10  0.020
 WL7  plan-1  H11  0.020
 WL7  plan-2  C12  0.020
 WL7  plan-2  N13  0.020
 WL7  plan-2  H12  0.020
 WL7  plan-2  H13  0.020

