# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 17:00:40 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: N-hydroxy-N~2~-[(2-phenylethyl)sulfonyl]glycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)CN[S](=O)(=O)CCc1ccccc1
#
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
 KLG  KLG  N-hydroxy-N~2~-[(2-phenylethyl)sulfonyl]glycinamide  ligand  31  17  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_KLG
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
 KLG  O3   O  O     0  -0.463   3.7469   0.8432  -1.5916
 KLG  C10  C  C     0   0.524   3.6150   1.0113  -0.3945
 KLG  N1   N  NH1   0  -0.370   4.4915   1.6581   0.3871
 KLG  O4   O  OH1   0  -0.538   5.4821   2.3978  -0.1816
 KLG  C9   C  CH2   0  -0.410   2.4061   0.4990   0.3700
 KLG  N2   N  NC1   0  -0.731   1.9443  -0.7175  -0.2735
 KLG  S1   S  S     0   1.364   0.6000  -1.4670   0.3093
 KLG  O1   O  OS    0  -0.667   0.4398  -2.6912  -0.4595
 KLG  O2   O  OS    0  -0.673   0.7503  -1.5455   1.7555
 KLG  C8   C  CH2   0  -0.612  -0.7896  -0.3960  -0.0523
 KLG  C7   C  CH2   0  -0.520  -2.0961  -0.9723   0.4907
 KLG  C6   C  CR6   0   0.121  -3.2374  -0.0468   0.1673
 KLG  C3   C  CR16  0  -0.306  -3.6756   0.8915   1.0975
 KLG  C1   C  CR16  0  -0.239  -4.7073   1.7682   0.7876
 KLG  C5   C  CR16  0  -0.299  -3.8498  -0.0881  -1.0831
 KLG  C4   C  CR16  0  -0.239  -4.8800   0.7874  -1.3969
 KLG  C2   C  CR16  0  -0.269  -5.3122   1.7189  -0.4611
 KLG  H9   H  HCH2  0   0.294   2.6587   0.2932   1.4094
 KLG  H9A  H  HCH2  0   0.286   1.6584   1.3026   0.3640
 KLG  HN2  H  HNC1  0   0.416   1.9653  -0.6781  -1.2886
 KLG  H8   H  HCH2  0   0.304  -0.5773   0.5794   0.3897
 KLG  H8A  H  HCH2  0   0.307  -0.8210  -0.2823  -1.1370
 KLG  H7   H  HCH2  0   0.273  -2.2759  -1.9559   0.0533
 KLG  H7A  H  HCH2  0   0.273  -2.0187  -1.1032   1.5708
 KLG  H3   H  HCR6  0   0.251  -3.2106   0.9328   2.0756
 KLG  H1   H  HCR6  0   0.256  -5.0410   2.4874   1.5245
 KLG  H5   H  HCR6  0   0.251  -3.5200  -0.8139  -1.8178
 KLG  H4   H  HCR6  0   0.256  -5.3473   0.7408  -2.3721
 KLG  H2   H  HCR6  0   0.256  -6.1179   2.4002  -0.7022
 KLG  H13  H  HNH1  0   0.423   4.2830   1.8919   1.3481
 KLG  H14  H  HOH1  0   0.482   6.2818   1.8587  -0.1279

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
 KLG  O3   C10  double    1.216  0.020  1.216
 KLG  C10  N1   single    1.341  0.020  1.341
 KLG  N1   O4   single    1.361  0.020  1.361
 KLG  C9   C10  single    1.519  0.020  1.519
 KLG  C9   H9   single    0.970  0.020  1.090
 KLG  C9   H9A  single    0.970  0.020  1.090
 KLG  N2   C9   single    1.452  0.020  1.452
 KLG  N2   S1   single    1.646  0.020  1.646
 KLG  N2   HN2  single    0.890  0.020  1.040
 KLG  S1   O2   double    1.456  0.020  1.456
 KLG  S1   C8   single    1.791  0.020  1.791
 KLG  O1   S1   double    1.454  0.020  1.454
 KLG  C8   C7   single    1.528  0.020  1.528
 KLG  C8   H8   single    0.970  0.020  1.090
 KLG  C8   H8A  single    0.970  0.020  1.090
 KLG  C7   C6   single    1.505  0.020  1.505
 KLG  C7   H7   single    0.970  0.020  1.090
 KLG  C7   H7A  single    0.970  0.020  1.090
 KLG  C6   C5   aromatic  1.393  0.020  1.393
 KLG  C3   C6   aromatic  1.392  0.020  1.392
 KLG  C3   C1   aromatic  1.389  0.020  1.389
 KLG  C3   H3   single    0.930  0.020  1.080
 KLG  C1   C2   aromatic  1.388  0.020  1.388
 KLG  C1   H1   single    0.930  0.020  1.080
 KLG  C5   C4   aromatic  1.388  0.020  1.388
 KLG  C5   H5   single    0.930  0.020  1.080
 KLG  C4   H4   single    0.930  0.020  1.080
 KLG  C2   C4   aromatic  1.389  0.020  1.389
 KLG  C2   H2   single    0.930  0.020  1.080
 KLG  N1   H13  single    0.890  0.020  1.040
 KLG  O4   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
 KLG  C9   C10  N1   112.92  3.000
 KLG  C9   C10  O3   122.35  3.000
 KLG  N1   C10  O3   124.73  3.000
 KLG  H13  N1   O4   114.95  3.000
 KLG  H13  N1   C10  122.07  3.000
 KLG  O4   N1   C10  119.63  3.000
 KLG  H14  O4   N1   106.03  3.000
 KLG  H9A  C9   H9   107.55  3.000
 KLG  H9A  C9   N2   113.23  3.000
 KLG  H9   C9   N2   109.78  3.000
 KLG  N2   C9   C10  108.22  3.000
 KLG  H9A  C9   C10  107.00  3.000
 KLG  H9   C9   C10  111.06  3.000
 KLG  HN2  N2   S1   112.85  3.000
 KLG  HN2  N2   C9   113.81  3.000
 KLG  S1   N2   C9   118.98  3.000
 KLG  C8   S1   O2   108.23  3.000
 KLG  C8   S1   O1   108.12  3.000
 KLG  O2   S1   O1   119.40  3.000
 KLG  O1   S1   N2   106.63  3.000
 KLG  C8   S1   N2   106.85  3.000
 KLG  O2   S1   N2   106.98  3.000
 KLG  H8A  C8   H8   108.36  3.000
 KLG  H8A  C8   C7   111.60  3.000
 KLG  H8   C8   C7   111.07  3.000
 KLG  H8A  C8   S1   106.58  3.000
 KLG  H8   C8   S1   107.55  3.000
 KLG  C7   C8   S1   111.48  3.000
 KLG  H7A  C7   H7   107.48  3.000
 KLG  H7A  C7   C6   109.90  3.000
 KLG  H7   C7   C6   110.07  3.000
 KLG  H7A  C7   C8   109.67  3.000
 KLG  H7   C7   C8   109.78  3.000
 KLG  C6   C7   C8   109.90  3.000
 KLG  C5   C6   C3   118.78  3.000
 KLG  C3   C6   C7   120.65  3.000
 KLG  C5   C6   C7   120.54  3.000
 KLG  H3   C3   C1   119.74  3.000
 KLG  H3   C3   C6   119.58  3.000
 KLG  C1   C3   C6   120.68  3.000
 KLG  H1   C1   C2   120.10  3.000
 KLG  H1   C1   C3   119.77  3.000
 KLG  C2   C1   C3   120.13  3.000
 KLG  H5   C5   C4   119.66  3.000
 KLG  H5   C5   C6   119.63  3.000
 KLG  C4   C5   C6   120.70  3.000
 KLG  H4   C4   C2   120.09  3.000
 KLG  C2   C4   C5   120.10  3.000
 KLG  H4   C4   C5   119.80  3.000
 KLG  H2   C2   C4   120.23  3.000
 KLG  H2   C2   C1   120.16  3.000
 KLG  C4   C2   C1   119.61  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
 KLG  CONST_01  C2   C4   C5   C6      0.00   0.0  0
 KLG  CONST_02  C2   C1   C3   C6      0.00   0.0  0
 KLG  CONST_03  C4   C5   C6   C3      0.00   0.0  0
 KLG  CONST_04  C4   C2   C1   C3      0.00   0.0  0
 KLG  CONST_05  C5   C6   C3   C1      0.00   0.0  0
 KLG  CONST_06  C5   C4   C2   C1      0.00   0.0  0
 KLG  CONST_07  C4   C5   C6   C7    180.00   0.0  0
 KLG  CONST_08  C1   C3   C6   C7    180.00   0.0  0
 KLG  CONST_09  H4   C4   C5   C6    180.00   0.0  0
 KLG  CONST_10  H1   C1   C3   C6    180.00   0.0  0
 KLG  CONST_11  H5   C5   C6   C3    180.00   0.0  0
 KLG  CONST_12  H2   C2   C1   C3    180.00   0.0  0
 KLG  CONST_13  H3   C3   C6   C5    180.00   0.0  0
 KLG  CONST_14  O4   N1   C10  O3      0.00   0.0  0
 KLG  CONST_15  C9   C10  N1   O4    180.00   0.0  0
 KLG  CONST_16  H13  N1   C10  O3    180.00   0.0  0
 KLG  Var_01    C5   C6   C7   C8     82.56  30.0  2
 KLG  Var_02    C6   C7   C8   S1   -179.97  30.0  3
 KLG  Var_03    N2   C9   C10  O3     31.40  30.0  1
 KLG  Var_04    S1   N2   C9   C10  -177.60  30.0  1
 KLG  Var_05    O2   S1   N2   C9    -47.12  30.0  3
 KLG  Var_06    C7   C8   S1   N2   -178.02  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
 KLG  plan-1  C7   0.020
 KLG  plan-1  C6   0.020
 KLG  plan-1  C3   0.020
 KLG  plan-1  C1   0.020
 KLG  plan-1  C5   0.020
 KLG  plan-1  C4   0.020
 KLG  plan-1  C2   0.020
 KLG  plan-1  H3   0.020
 KLG  plan-1  H1   0.020
 KLG  plan-1  H5   0.020
 KLG  plan-1  H4   0.020
 KLG  plan-1  H2   0.020
 KLG  plan-2  O3   0.020
 KLG  plan-2  C10  0.020
 KLG  plan-2  N1   0.020
 KLG  plan-2  O4   0.020
 KLG  plan-2  C9   0.020
 KLG  plan-2  H13  0.020

