# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May 11 18:14:50 2020
#   Inital geometry file: a 90 line input string
#   Ligand name: N-hydroxy-N~2~-{[2-(4-methoxyphenyl)ethyl]sulfonyl}glycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(CC[S](=O)(=O)NCC(=O)NO)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
 KLJ  KLJ  N-hydroxy-N~2~-{[2-(4-methoxyphenyl)ethyl]sulfonyl}glycinamide  ligand  35  19  .  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_KLJ
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
 KLJ  C1    C  CH2   0  -0.518   1.1995  -1.5408  -0.5328
 KLJ  N1    N  NC1   0  -0.735  -2.7588  -0.7373   0.2719
 KLJ  O1    O  O2    0  -0.472   5.8546   1.4344   0.6919
 KLJ  S1    S  S     0   1.362  -1.5358  -1.7008  -0.2582
 KLJ  C2    C  CR6   0   0.097   2.4536  -0.7626  -0.2435
 KLJ  N2    N  NH1   0  -0.367  -4.8377   2.0740  -0.3542
 KLJ  O2    O  O     0  -0.465  -3.9182   1.3443   1.5829
 KLJ  C3    C  CR16  0  -0.282   3.0834  -0.8534   0.9982
 KLJ  O3    O  OS    0  -0.667  -1.5390  -2.8851   0.5861
 KLJ  C4    C  CR16  0  -0.327   4.2130  -0.1117   1.2874
 KLJ  O4    O  OH1   0  -0.537  -5.7379   2.8827   0.2639
 KLJ  C5    C  CR6   0   0.369   4.7503   0.7524   0.3300
 KLJ  O5    O  OS    0  -0.672  -1.7089  -1.8461  -1.6970
 KLJ  C6    C  CR16  0  -0.292   2.9970   0.1005  -1.1839
 KLJ  C7    C  CR16  0  -0.369   4.1338   0.8550  -0.9137
 KLJ  C8    C  CH2   0  -0.611  -0.0123  -0.8065   0.0383
 KLJ  C9    C  CH3   0  -0.436   6.4299   2.3276  -0.2404
 KLJ  C10   C  C     0   0.516  -4.0023   1.3199   0.3691
 KLJ  C11   C  CH2   0  -0.397  -3.0954   0.4522  -0.4887
 KLJ  H1    H  HCH2  0   0.271   1.0783  -1.6636  -1.6098
 KLJ  H1A   H  HCH2  0   0.270   1.2673  -2.5395  -0.0971
 KLJ  HN1   H  HNC1  0   0.416  -2.7504  -0.5965   1.2785
 KLJ  H3    H  HCR6  0   0.252   2.6847  -1.5195   1.7550
 KLJ  H4    H  HCR6  0   0.261   4.6886  -0.1969   2.2566
 KLJ  H6    H  HCR6  0   0.253   2.5335   0.1912  -2.1594
 KLJ  H7    H  HCR6  0   0.278   4.5207   1.5079  -1.6841
 KLJ  H8    H  HCH2  0   0.306   0.0671  -0.6798   1.1192
 KLJ  H8A   H  HCH2  0   0.300  -0.1165   0.1808  -0.4151
 KLJ  H9    H  HCH3  0   0.259   7.2990   2.7642   0.2452
 KLJ  H9A   H  HCH3  0   0.228   6.7563   1.8160  -1.1497
 KLJ  H9B   H  HCH3  0   0.228   5.7410   3.1304  -0.5169
 KLJ  H11   H  HCH2  0   0.284  -2.2219   1.0635  -0.7487
 KLJ  H11A  H  HCH2  0   0.292  -3.5838   0.1736  -1.4216
 KLJ  H15   H  HNH1  0   0.424  -4.9890   1.9324  -1.3428
 KLJ  H16   H  HOH1  0   0.482  -5.3399   3.7633   0.2867

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
 KLJ  C1   C8    single    1.528  0.020  1.528
 KLJ  C1   C2    single    1.504  0.020  1.504
 KLJ  C1   H1    single    0.970  0.020  1.090
 KLJ  C1   H1A   single    0.970  0.020  1.090
 KLJ  N1   C11   single    1.451  0.020  1.451
 KLJ  N1   S1    single    1.645  0.020  1.645
 KLJ  N1   HN1   single    0.890  0.020  1.040
 KLJ  S1   C8    single    1.791  0.020  1.791
 KLJ  C2   C3    aromatic  1.395  0.020  1.395
 KLJ  N2   O4    single    1.359  0.020  1.359
 KLJ  O2   C10   double    1.217  0.020  1.217
 KLJ  C3   C4    aromatic  1.382  0.020  1.382
 KLJ  C3   H3    single    0.930  0.020  1.080
 KLJ  O3   S1    double    1.454  0.020  1.454
 KLJ  C4   H4    single    0.930  0.020  1.080
 KLJ  C5   O1    single    1.347  0.020  1.347
 KLJ  C5   C4    aromatic  1.397  0.020  1.397
 KLJ  O5   S1    double    1.456  0.020  1.456
 KLJ  C6   C2    aromatic  1.387  0.020  1.387
 KLJ  C6   C7    aromatic  1.391  0.020  1.391
 KLJ  C6   H6    single    0.930  0.020  1.080
 KLJ  C7   C5    aromatic  1.392  0.020  1.392
 KLJ  C7   H7    single    0.930  0.020  1.080
 KLJ  C8   H8    single    0.970  0.020  1.090
 KLJ  C8   H8A   single    0.970  0.020  1.090
 KLJ  C9   O1    single    1.413  0.020  1.413
 KLJ  C9   H9    single    0.970  0.020  1.090
 KLJ  C9   H9A   single    0.970  0.020  1.090
 KLJ  C9   H9B   single    0.970  0.020  1.090
 KLJ  C10  N2    single    1.338  0.020  1.338
 KLJ  C11  C10   single    1.520  0.020  1.520
 KLJ  C11  H11   single    0.970  0.020  1.090
 KLJ  C11  H11A  single    0.970  0.020  1.090
 KLJ  N2   H15   single    0.860  0.020  1.020
 KLJ  O4   H16   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
 KLJ  H1A   C1   H1   107.33  3.000
 KLJ  H1A   C1   C8   109.86  3.000
 KLJ  H1    C1   C8   109.58  3.000
 KLJ  H1A   C1   C2   110.17  3.000
 KLJ  H1    C1   C2   109.93  3.000
 KLJ  C8    C1   C2   109.93  3.000
 KLJ  HN1   N1   C11  114.04  3.000
 KLJ  HN1   N1   S1   113.22  3.000
 KLJ  C11   N1   S1   118.93  3.000
 KLJ  C9    O1   C5   118.44  3.000
 KLJ  C8    S1   O5   108.33  3.000
 KLJ  O5    S1   O3   119.47  3.000
 KLJ  C8    S1   O3   108.20  3.000
 KLJ  O5    S1   N1   106.76  3.000
 KLJ  O3    S1   N1   106.76  3.000
 KLJ  C8    S1   N1   106.65  3.000
 KLJ  C6    C2   C3   117.84  3.000
 KLJ  C6    C2   C1   121.21  3.000
 KLJ  C3    C2   C1   120.92  3.000
 KLJ  H15   N2   C10  122.93  3.000
 KLJ  H15   N2   O4   115.42  3.000
 KLJ  C10   N2   O4   120.22  3.000
 KLJ  H3    C3   C4   118.97  3.000
 KLJ  H3    C3   C2   119.68  3.000
 KLJ  C4    C3   C2   121.35  3.000
 KLJ  H4    C4   C5   119.54  3.000
 KLJ  C5    C4   C3   120.19  3.000
 KLJ  H4    C4   C3   120.27  3.000
 KLJ  H16   O4   N2   106.26  3.000
 KLJ  C7    C5   C4   119.18  3.000
 KLJ  C7    C5   O1   124.45  3.000
 KLJ  C4    C5   O1   116.37  3.000
 KLJ  H6    C6   C7   118.62  3.000
 KLJ  H6    C6   C2   119.65  3.000
 KLJ  C7    C6   C2   121.73  3.000
 KLJ  H7    C7   C6   118.78  3.000
 KLJ  H7    C7   C5   121.50  3.000
 KLJ  C6    C7   C5   119.71  3.000
 KLJ  H8A   C8   H8   108.26  3.000
 KLJ  H8A   C8   S1   107.55  3.000
 KLJ  H8    C8   S1   106.49  3.000
 KLJ  H8A   C8   C1   110.81  3.000
 KLJ  H8    C8   C1   111.62  3.000
 KLJ  S1    C8   C1   111.89  3.000
 KLJ  H9B   C9   H9A  108.74  3.000
 KLJ  H9B   C9   H9   108.77  3.000
 KLJ  H9A   C9   H9   108.71  3.000
 KLJ  H9B   C9   O1   111.98  3.000
 KLJ  H9A   C9   O1   111.99  3.000
 KLJ  H9    C9   O1   106.53  3.000
 KLJ  C11   C10  O2   122.21  3.000
 KLJ  C11   C10  N2   112.91  3.000
 KLJ  O2    C10  N2   124.82  3.000
 KLJ  H11A  C11  H11  107.24  3.000
 KLJ  H11A  C11  C10  111.21  3.000
 KLJ  H11   C11  C10  106.89  3.000
 KLJ  H11A  C11  N1   110.07  3.000
 KLJ  H11   C11  N1   113.33  3.000
 KLJ  C10   C11  N1   108.09  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
 KLJ  CONST_01  C5   C4   C3   C2     0.00   0.0  0
 KLJ  CONST_02  C5   C7   C6   C2     0.00   0.0  0
 KLJ  CONST_03  C7   C6   C2   C3     0.00   0.0  0
 KLJ  CONST_04  C7   C5   C4   C3     0.00   0.0  0
 KLJ  CONST_05  C6   C2   C3   C4     0.00   0.0  0
 KLJ  CONST_06  C6   C7   C5   C4     0.00   0.0  0
 KLJ  CONST_07  C4   C3   C2   C1   180.00   0.0  0
 KLJ  CONST_08  C7   C6   C2   C1   180.00   0.0  0
 KLJ  CONST_09  C3   C4   C5   O1   180.00   0.0  0
 KLJ  CONST_10  C6   C7   C5   O1   180.00   0.0  0
 KLJ  CONST_11  H4   C4   C3   C2   180.00   0.0  0
 KLJ  CONST_12  H7   C7   C6   C2   180.00   0.0  0
 KLJ  CONST_13  H6   C6   C2   C3   180.00   0.0  0
 KLJ  CONST_14  H3   C3   C4   C5   180.00   0.0  0
 KLJ  CONST_15  O4   N2   C10  O2     0.00   0.0  0
 KLJ  CONST_16  C11  C10  N2   O4   180.00   0.0  0
 KLJ  CONST_17  H15  N2   C10  O2   180.00   0.0  0
 KLJ  Var_01    C8   C1   C2   C3    81.55  30.0  1
 KLJ  Var_02    C2   C1   C8   S1  -179.24  30.0  1
 KLJ  Var_03    H9   C9   O1   C5  -179.85  30.0  3
 KLJ  Var_04    N1   S1   C8   C1  -174.62  30.0  1
 KLJ  Var_05    O2   C10  C11  N1    31.24  30.0  3
 KLJ  Var_06    C10  C11  N1   S1  -166.69  30.0  3
 KLJ  Var_07    C11  N1   S1   O3  -172.83  30.0  1

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
 KLJ  plan-1  C1   0.020
 KLJ  plan-1  O1   0.020
 KLJ  plan-1  C2   0.020
 KLJ  plan-1  C3   0.020
 KLJ  plan-1  C4   0.020
 KLJ  plan-1  C5   0.020
 KLJ  plan-1  C6   0.020
 KLJ  plan-1  C7   0.020
 KLJ  plan-1  H3   0.020
 KLJ  plan-1  H4   0.020
 KLJ  plan-1  H6   0.020
 KLJ  plan-1  H7   0.020
 KLJ  plan-2  N2   0.020
 KLJ  plan-2  O2   0.020
 KLJ  plan-2  O4   0.020
 KLJ  plan-2  C10  0.020
 KLJ  plan-2  C11  0.020
 KLJ  plan-2  H15  0.020

