# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 20:21:07 2020
#   Inital geometry file: a 96 line input string
#   Ligand name: N-hydroxy-1-[(2-phenylethyl)sulfonyl]-D-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: ONC(=O)[C@H]1CCCN1[S](=O)(=O)CCc2ccccc2
#
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
 KLH  KLH  N-hydroxy-1-[(2-phenylethyl)sulfonyl]-D-prolinamide  ligand  38  20  .  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_KLH
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
 KLH  O4   O  O     0  -0.463  -4.1761  -0.3049   0.5957
 KLH  C13  C  C     0   0.549  -3.4178  -0.6138  -0.3012
 KLH  N1   N  NH1   0  -0.374  -3.4452  -1.7874  -0.9507
 KLH  O2   O  OH1   0  -0.540  -4.4796  -2.6500  -0.7623
 KLH  C1   C  CH1   0  -0.203  -2.3545   0.3306  -0.8444
 KLH  N2   N  N     0  -0.594  -1.6937   1.0549   0.2348
 KLH  C4   C  CH2   0  -0.271  -1.6007   2.5008  -0.0234
 KLH  C6   C  CH2   0  -0.478  -1.9986   2.6105  -1.4883
 KLH  C3   C  CH2   0  -0.464  -2.9843   1.4625  -1.6668
 KLH  S1   S  S     0   1.364  -0.5953   0.2971   1.1747
 KLH  O1   O  OS    0  -0.664  -0.4037   1.1033   2.3712
 KLH  O3   O  OS    0  -0.663  -1.0340  -1.0866   1.3002
 KLH  C7   C  CH2   0  -0.608   0.9469   0.2986   0.2588
 KLH  C8   C  CH2   0  -0.520   2.0588  -0.4000   1.0373
 KLH  C9   C  CR6   0   0.122   3.3297  -0.4031   0.2325
 KLH  C10  C  CR16  0  -0.305   4.2687   0.6140   0.3820
 KLH  C2   C  CR16  0  -0.239   5.4272   0.6271  -0.3837
 KLH  C11  C  CR16  0  -0.302   3.5707  -1.4058  -0.7034
 KLH  C12  C  CR16  0  -0.239   4.7274  -1.3962  -1.4708
 KLH  C5   C  CR16  0  -0.269   5.6595  -0.3785  -1.3130
 KLH  H1   H  HCH1  0   0.280  -1.6355  -0.2117  -1.4712
 KLH  H4   H  HCH2  0   0.262  -2.2952   3.0372   0.6249
 KLH  H4A  H  HCH2  0   0.260  -0.5984   2.8862   0.1671
 KLH  H6   H  HCH2  0   0.266  -2.4329   3.5808  -1.7238
 KLH  H6A  H  HCH2  0   0.249  -1.1281   2.4663  -2.1314
 KLH  H3   H  HCH2  0   0.273  -3.1253   1.1660  -2.7047
 KLH  H3A  H  HCH2  0   0.258  -3.9573   1.7301  -1.2504
 KLH  H7   H  HCH2  0   0.299   0.7520  -0.2038  -0.6911
 KLH  H7A  H  HCH2  0   0.301   1.2045   1.3379   0.0464
 KLH  H8   H  HCH2  0   0.273   2.2198   0.1100   1.9883
 KLH  H8A  H  HCH2  0   0.273   1.7582  -1.4241   1.2646
 KLH  H10  H  HCR6  0   0.251   4.0968   1.3986   1.1095
 KLH  H2   H  HCR6  0   0.256   6.1512   1.4208  -0.2510
 KLH  H11  H  HCR6  0   0.251   2.8485  -2.2044  -0.8290
 KLH  H12  H  HCR6  0   0.256   4.9022  -2.1862  -2.1899
 KLH  H5   H  HCR6  0   0.256   6.5637  -0.3710  -1.9078
 KLH  H17  H  HNH1  0   0.418  -2.8663  -1.9793  -1.7561
 KLH  H18  H  HOH1  0   0.479  -4.1683  -3.3119  -0.1311

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
 KLH  C13  O4   double    1.215  0.020  1.215
 KLH  C13  C1   single    1.522  0.020  1.522
 KLH  N1   C13  single    1.342  0.020  1.342
 KLH  O2   N1   single    1.360  0.020  1.360
 KLH  C1   C3   single    1.534  0.020  1.534
 KLH  C1   H1   single    0.970  0.020  1.090
 KLH  N2   C1   single    1.458  0.020  1.458
 KLH  N2   C4   single    1.472  0.020  1.472
 KLH  C4   C6   single    1.522  0.020  1.522
 KLH  C4   H4   single    0.970  0.020  1.090
 KLH  C4   H4A  single    0.970  0.020  1.090
 KLH  C6   H6   single    0.970  0.020  1.090
 KLH  C6   H6A  single    0.970  0.020  1.090
 KLH  C3   C6   single    1.524  0.020  1.524
 KLH  C3   H3   single    0.970  0.020  1.090
 KLH  C3   H3A  single    0.970  0.020  1.090
 KLH  S1   N2   single    1.632  0.020  1.632
 KLH  S1   O3   double    1.457  0.020  1.457
 KLH  O1   S1   double    1.455  0.020  1.455
 KLH  C7   S1   single    1.794  0.020  1.794
 KLH  C7   C8   single    1.527  0.020  1.527
 KLH  C7   H7   single    0.970  0.020  1.090
 KLH  C7   H7A  single    0.970  0.020  1.090
 KLH  C8   H8   single    0.970  0.020  1.090
 KLH  C8   H8A  single    0.970  0.020  1.090
 KLH  C9   C8   single    1.504  0.020  1.504
 KLH  C9   C10  aromatic  1.392  0.020  1.392
 KLH  C10  H10  single    0.930  0.020  1.080
 KLH  C2   C10  aromatic  1.389  0.020  1.389
 KLH  C2   H2   single    0.930  0.020  1.080
 KLH  C11  C9   aromatic  1.393  0.020  1.393
 KLH  C11  H11  single    0.930  0.020  1.080
 KLH  C12  C11  aromatic  1.388  0.020  1.388
 KLH  C12  C5   aromatic  1.389  0.020  1.389
 KLH  C12  H12  single    0.930  0.020  1.080
 KLH  C5   C2   aromatic  1.389  0.020  1.389
 KLH  C5   H5   single    0.930  0.020  1.080
 KLH  N1   H17  single    0.860  0.020  1.020
 KLH  O2   H18  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
 KLH  C1   C13  N1   112.60  3.000
 KLH  N1   C13  O4   124.56  3.000
 KLH  C1   C13  O4   122.80  3.000
 KLH  H17  N1   O2   115.21  3.000
 KLH  H17  N1   C13  122.71  3.000
 KLH  O2   N1   C13  120.22  3.000
 KLH  H18  O2   N1   106.26  3.000
 KLH  H1   C1   C3   109.11  3.000
 KLH  H1   C1   N2   111.80  3.000
 KLH  C3   C1   N2   102.49  3.000
 KLH  N2   C1   C13  111.14  3.000
 KLH  H1   C1   C13  110.79  3.000
 KLH  C3   C1   C13  111.24  3.000
 KLH  S1   N2   C4   120.97  3.000
 KLH  S1   N2   C1   120.04  3.000
 KLH  C4   N2   C1   112.75  3.000
 KLH  H4A  C4   H4   107.91  3.000
 KLH  H4A  C4   C6   112.52  3.000
 KLH  H4   C4   C6   111.72  3.000
 KLH  H4A  C4   N2   112.00  3.000
 KLH  H4   C4   N2   109.79  3.000
 KLH  C6   C4   N2   102.90  3.000
 KLH  H6A  C6   H6   107.95  3.000
 KLH  H6A  C6   C3   110.32  3.000
 KLH  H6   C6   C3   112.83  3.000
 KLH  C3   C6   C4   103.16  3.000
 KLH  H6A  C6   C4   110.43  3.000
 KLH  H6   C6   C4   112.13  3.000
 KLH  H3A  C3   H3   108.36  3.000
 KLH  H3A  C3   C6   110.32  3.000
 KLH  H3   C3   C6   113.62  3.000
 KLH  H3A  C3   C1   110.01  3.000
 KLH  H3   C3   C1   111.30  3.000
 KLH  C6   C3   C1   103.15  3.000
 KLH  C7   S1   O3   107.68  3.000
 KLH  C7   S1   O1   107.83  3.000
 KLH  O3   S1   O1   119.66  3.000
 KLH  C7   S1   N2   106.51  3.000
 KLH  O1   S1   N2   107.75  3.000
 KLH  O3   S1   N2   106.73  3.000
 KLH  H7A  C7   H7   108.12  3.000
 KLH  H7A  C7   C8   111.29  3.000
 KLH  H7   C7   C8   111.28  3.000
 KLH  H7A  C7   S1   107.64  3.000
 KLH  H7   C7   S1   106.88  3.000
 KLH  C8   C7   S1   111.43  3.000
 KLH  H8A  C8   H8   107.32  3.000
 KLH  H8A  C8   C9   110.01  3.000
 KLH  H8   C8   C9   110.03  3.000
 KLH  C9   C8   C7   110.09  3.000
 KLH  H8A  C8   C7   109.58  3.000
 KLH  H8   C8   C7   109.76  3.000
 KLH  C11  C9   C10  118.77  3.000
 KLH  C11  C9   C8   120.48  3.000
 KLH  C10  C9   C8   120.72  3.000
 KLH  H10  C10  C2   119.72  3.000
 KLH  C2   C10  C9   120.68  3.000
 KLH  H10  C10  C9   119.60  3.000
 KLH  H2   C2   C5   120.07  3.000
 KLH  C5   C2   C10  120.11  3.000
 KLH  H2   C2   C10  119.81  3.000
 KLH  H11  C11  C12  119.74  3.000
 KLH  C12  C11  C9   120.72  3.000
 KLH  H11  C11  C9   119.54  3.000
 KLH  H12  C12  C5   120.12  3.000
 KLH  H12  C12  C11  119.79  3.000
 KLH  C5   C12  C11  120.09  3.000
 KLH  H5   C5   C12  120.21  3.000
 KLH  H5   C5   C2   120.17  3.000
 KLH  C12  C5   C2   119.62  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
 KLH  CONST_01  C5   C2   C10  C9      0.00   0.0  0
 KLH  CONST_02  C5   C12  C11  C9      0.00   0.0  0
 KLH  CONST_03  C12  C11  C9   C10     0.00   0.0  0
 KLH  CONST_04  C12  C5   C2   C10     0.00   0.0  0
 KLH  CONST_05  C11  C9   C10  C2      0.00   0.0  0
 KLH  CONST_06  C11  C12  C5   C2      0.00   0.0  0
 KLH  CONST_07  C2   C10  C9   C8    180.00   0.0  0
 KLH  CONST_08  C12  C11  C9   C8    180.00   0.0  0
 KLH  CONST_09  H2   C2   C10  C9    180.00   0.0  0
 KLH  CONST_10  H12  C12  C11  C9    180.00   0.0  0
 KLH  CONST_11  H11  C11  C9   C10   180.00   0.0  0
 KLH  CONST_12  H5   C5   C2   C10   180.00   0.0  0
 KLH  CONST_13  H10  C10  C9   C11   180.00   0.0  0
 KLH  CONST_14  C1   C13  N1   O2    180.00   0.0  0
 KLH  CONST_15  H17  N1   C13  C1      0.00   0.0  0
 KLH  CONST_16  O2   N1   C13  O4      0.00   0.0  0
 KLH  Var_01    C4   C6   C3   C1    -39.83  30.0  1
 KLH  Var_02    C6   C4   N2   C1    -11.31  30.0  1
 KLH  Var_03    C3   C6   C4   N2     31.26  30.0  1
 KLH  Var_04    O3   S1   N2   C1    -33.84  30.0  1
 KLH  Var_05    C10  C9   C8   C7     92.57  30.0  2
 KLH  Var_06    C8   C7   S1   N2   -179.51  30.0  1
 KLH  Var_07    C9   C8   C7   S1    178.99  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 KLH  chir_01  C1  C13  C3  N2  negativ

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
 KLH  plan-1  C8   0.020
 KLH  plan-1  C9   0.020
 KLH  plan-1  C10  0.020
 KLH  plan-1  C2   0.020
 KLH  plan-1  C11  0.020
 KLH  plan-1  C12  0.020
 KLH  plan-1  C5   0.020
 KLH  plan-1  H10  0.020
 KLH  plan-1  H2   0.020
 KLH  plan-1  H11  0.020
 KLH  plan-1  H12  0.020
 KLH  plan-1  H5   0.020
 KLH  plan-2  O4   0.020
 KLH  plan-2  C13  0.020
 KLH  plan-2  N1   0.020
 KLH  plan-2  O2   0.020
 KLH  plan-2  C1   0.020
 KLH  plan-2  H17  0.020

