# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 09:42:11 2022
#   Inital geometry file: a 133 line input string
#   Ligand name: N-hydroxy-2-{[(4-methoxyphenyl)sulfonyl](pyridin-3-ylmethyl)amino}-3-methylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N(Cc2cccnc2)c3c(C)cccc3C(=O)NO
#
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
 WAY  WAY  N-hydroxy-2-{[(4-methoxyphenyl)sulfonyl](pyridin-3-ylmethyl)amino}-3-methylbenzamide  ligand  51  30  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_WAY
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
 WAY  C1   C  CR6   0   0.219  -0.9158  -0.0626  -0.9867
 WAY  C2   C  CR6   0  -0.048  -1.6869   0.5908  -0.0079
 WAY  CF2  C  CR16  0  -0.301  -3.0667   0.4323   0.0056
 WAY  CH   C  CR16  0  -0.216  -3.6861  -0.3648  -0.9458
 WAY  CF1  C  CR16  0  -0.308  -2.9255  -1.0027  -1.9038
 WAY  C6   C  CR6   0   0.144  -1.5354  -0.8715  -1.9453
 WAY  C10  C  C     0   0.504  -1.0939   1.5462   0.9876
 WAY  O11  O  O     0  -0.448  -0.3804   2.4830   0.6822
 WAY  N12  N  NH1   0  -0.356  -1.5290   1.3194   2.2420
 WAY  O13  O  OH1   0  -0.527  -1.0777   2.0974   3.2619
 WAY  CE   C  CH3   0  -0.725  -0.8035  -1.6150  -3.0234
 WAY  N20  N  N     0  -0.702   0.4956   0.1082  -0.9936
 WAY  S21  S  S     0   1.375   1.4179  -1.0289  -0.2230
 WAY  CD   C  CH2   0  -0.420   1.0840   1.2526  -1.7000
 WAY  CK   C  CR16  0  -0.315   0.1383   1.3465  -5.3603
 WAY  CM   C  CR16  0  -0.072   1.1903   0.6031  -5.8723
 WAY  N25  N  N     0  -0.399   2.1691   0.1127  -5.1185
 WAY  CJ   C  CR16  0  -0.090   2.1204   0.3431  -3.8137
 WAY  C27  C  CR6   0   0.044   1.1084   1.0667  -3.1898
 WAY  CI   C  CR16  0  -0.184   0.1018   1.5824  -3.9946
 WAY  C35  C  CR6   0  -0.230   1.0904  -0.8290   1.4932
 WAY  CC1  C  CR16  0  -0.223   0.1865  -1.6704   2.1339
 WAY  CB1  C  CR16  0  -0.345  -0.0714  -1.4954   3.4783
 WAY  C38  C  CR6   0   0.410   0.5710  -0.4806   4.1947
 WAY  CB2  C  CR16  0  -0.352   1.4895   0.3473   3.5463
 WAY  CC2  C  CR16  0  -0.207   1.7412   0.1736   2.1988
 WAY  O45  O  O2    0  -0.459   0.2494  -0.3760   5.4872
 WAY  CA   C  CH3   0  -0.442   0.8070   0.6821   6.2475
 WAY  O50  O  OS    0  -0.650   2.8062  -0.6756  -0.4821
 WAY  O51  O  OS    0  -0.637   0.9418  -2.3531  -0.5886
 WAY  HF2  H  HCR6  0   0.274  -3.6654   0.9476   0.7448
 WAY  HH   H  HCR6  0   0.267  -4.7618  -0.4805  -0.9374
 WAY  HF1  H  HCR6  0   0.262  -3.4123  -1.6217  -2.6477
 WAY  H14  H  HNH1  0   0.416  -1.9111   0.4274   2.5232
 WAY  H15  H  HOH1  0   0.478  -1.7784   2.7406   3.4336
 WAY  HE1  H  HCH3  0   0.256  -1.0188  -2.6816  -2.9565
 WAY  HE2  H  HCH3  0   0.249  -1.1378  -1.2758  -4.0043
 WAY  HE3  H  HCH3  0   0.248   0.2714  -1.4914  -2.9800
 WAY  HD1  H  HCH2  0   0.289   0.4962   2.1303  -1.4410
 WAY  HD2  H  HCH2  0   0.283   2.0876   1.4286  -1.3182
 WAY  HL   H  HCR6  0   0.265   1.2488   0.3992  -6.9357
 WAY  HJ   H  HCR6  0   0.260   2.9283  -0.0755  -3.2212
 WAY  HI   H  HCR6  0   0.271  -0.7053   2.1591  -3.5581
 WAY  HC1  H  HCR6  0   0.284  -0.3168  -2.4612   1.5956
 WAY  HB1  H  HCR6  0   0.279  -0.7748  -2.1439   3.9851
 WAY  HB2  H  HCR6  0   0.289   2.0068   1.1373   4.0713
 WAY  HC2  H  HCR6  0   0.282   2.4524   0.8264   1.7105
 WAY  HA1  H  HCH3  0   0.265   0.3859   0.5965   7.2457
 WAY  HA2  H  HCH3  0   0.234   1.8943   0.6042   6.3167
 WAY  HA3  H  HCH3  0   0.236   0.5427   1.6570   5.8320
 WAY  HK   H  HCR6  0   0.272  -0.6304   1.7302  -6.0169

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
 WAY  C1   C2   aromatic  1.407  0.020  1.407
 WAY  C1   C6   aromatic  1.399  0.020  1.399
 WAY  C1   N20  single    1.422  0.020  1.422
 WAY  C2   CF2  aromatic  1.389  0.020  1.389
 WAY  C2   C10  single    1.502  0.020  1.502
 WAY  CF2  CH   aromatic  1.387  0.020  1.387
 WAY  CF2  HF2  single    0.930  0.020  1.080
 WAY  CH   CF1  aromatic  1.380  0.020  1.380
 WAY  CH   HH   single    0.930  0.020  1.080
 WAY  CF1  C6   aromatic  1.397  0.020  1.397
 WAY  CF1  HF1  single    0.930  0.020  1.080
 WAY  C6   CE   single    1.500  0.020  1.500
 WAY  C10  O11  double    1.217  0.020  1.217
 WAY  C10  N12  single    1.347  0.020  1.347
 WAY  N12  O13  single    1.360  0.020  1.360
 WAY  N12  H14  single    0.890  0.020  1.040
 WAY  O13  H15  single    0.850  0.020  0.980
 WAY  CE   HE1  single    0.970  0.020  1.090
 WAY  CE   HE2  single    0.970  0.020  1.090
 WAY  CE   HE3  single    0.970  0.020  1.090
 WAY  N20  S21  single    1.655  0.020  1.655
 WAY  N20  CD   single    1.468  0.020  1.468
 WAY  S21  C35  single    1.759  0.020  1.759
 WAY  S21  O50  double    1.456  0.020  1.456
 WAY  S21  O51  double    1.454  0.020  1.454
 WAY  CD   C27  single    1.502  0.020  1.502
 WAY  CD   HD1  single    0.970  0.020  1.090
 WAY  CD   HD2  single    0.970  0.020  1.090
 WAY  CK   CM   aromatic  1.386  0.020  1.386
 WAY  CK   CI   aromatic  1.386  0.020  1.386
 WAY  CK   HK   single    0.930  0.020  1.080
 WAY  CM   N25  aromatic  1.329  0.020  1.329
 WAY  CM   HL   single    0.930  0.020  1.080
 WAY  N25  CJ   aromatic  1.326  0.020  1.326
 WAY  CJ   C27  aromatic  1.392  0.020  1.392
 WAY  CJ   HJ   single    0.930  0.020  1.080
 WAY  C27  CI   aromatic  1.388  0.020  1.388
 WAY  CI   HI   single    0.930  0.020  1.080
 WAY  C35  CC1  aromatic  1.391  0.020  1.391
 WAY  C35  CC2  aromatic  1.388  0.020  1.388
 WAY  CC1  CB1  aromatic  1.380  0.020  1.380
 WAY  CC1  HC1  single    0.930  0.020  1.080
 WAY  CB1  C38  aromatic  1.399  0.020  1.399
 WAY  CB1  HB1  single    0.930  0.020  1.080
 WAY  C38  CB2  aromatic  1.396  0.020  1.396
 WAY  C38  O45  single    1.336  0.020  1.336
 WAY  CB2  CC2  aromatic  1.382  0.020  1.382
 WAY  CB2  HB2  single    0.930  0.020  1.080
 WAY  CC2  HC2  single    0.930  0.020  1.080
 WAY  O45  CA   single    1.417  0.020  1.417
 WAY  CA   HA1  single    0.970  0.020  1.090
 WAY  CA   HA2  single    0.970  0.020  1.090
 WAY  CA   HA3  single    0.970  0.020  1.090

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
 WAY  N20  C1   C6   120.38  3.000
 WAY  N20  C1   C2   119.45  3.000
 WAY  C6   C1   C2   120.16  3.000
 WAY  C10  C2   CF2  117.29  3.000
 WAY  C10  C2   C1   122.69  3.000
 WAY  CF2  C2   C1   119.88  3.000
 WAY  HF2  CF2  CH   119.69  3.000
 WAY  HF2  CF2  C2   120.13  3.000
 WAY  CH   CF2  C2   120.17  3.000
 WAY  HH   CH   CF1  120.27  3.000
 WAY  HH   CH   CF2  120.00  3.000
 WAY  CF1  CH   CF2  119.72  3.000
 WAY  HF1  CF1  C6   118.71  3.000
 WAY  HF1  CF1  CH   119.56  3.000
 WAY  C6   CF1  CH   121.73  3.000
 WAY  CE   C6   CF1  117.40  3.000
 WAY  CE   C6   C1   124.26  3.000
 WAY  CF1  C6   C1   118.34  3.000
 WAY  N12  C10  O11  123.56  3.000
 WAY  N12  C10  C2   112.50  3.000
 WAY  O11  C10  C2   123.71  3.000
 WAY  H14  N12  O13  114.95  3.000
 WAY  H14  N12  C10  122.00  3.000
 WAY  O13  N12  C10  119.67  3.000
 WAY  H15  O13  N12  105.87  3.000
 WAY  HE3  CE   HE2  107.75  3.000
 WAY  HE3  CE   HE1  107.77  3.000
 WAY  HE2  CE   HE1  107.39  3.000
 WAY  HE3  CE   C6   113.51  3.000
 WAY  HE2  CE   C6   110.04  3.000
 WAY  HE1  CE   C6   110.15  3.000
 WAY  CD   N20  S21  122.45  3.000
 WAY  CD   N20  C1   119.60  3.000
 WAY  S21  N20  C1   117.94  3.000
 WAY  O51  S21  O50  119.25  3.000
 WAY  O51  S21  C35  106.74  3.000
 WAY  O50  S21  C35  108.88  3.000
 WAY  O51  S21  N20  109.05  3.000
 WAY  O50  S21  N20  106.37  3.000
 WAY  C35  S21  N20  105.82  3.000
 WAY  HD2  CD   HD1  106.52  3.000
 WAY  HD2  CD   C27  110.68  3.000
 WAY  HD1  CD   C27  110.18  3.000
 WAY  HD2  CD   N20  109.09  3.000
 WAY  HD1  CD   N20  107.34  3.000
 WAY  C27  CD   N20  112.80  3.000
 WAY  HK   CK   CI   121.26  3.000
 WAY  HK   CK   CM   120.37  3.000
 WAY  CI   CK   CM   118.37  3.000
 WAY  HL   CM   N25  116.55  3.000
 WAY  HL   CM   CK   120.27  3.000
 WAY  N25  CM   CK   123.18  3.000
 WAY  CJ   N25  CM   117.83  3.000
 WAY  HJ   CJ   C27  119.79  3.000
 WAY  HJ   CJ   N25  116.27  3.000
 WAY  C27  CJ   N25  123.94  3.000
 WAY  CI   C27  CJ   117.42  3.000
 WAY  CI   C27  CD   121.16  3.000
 WAY  CJ   C27  CD   121.40  3.000
 WAY  HI   CI   C27  120.28  3.000
 WAY  HI   CI   CK   120.46  3.000
 WAY  C27  CI   CK   119.26  3.000
 WAY  CC2  C35  CC1  120.49  3.000
 WAY  CC2  C35  S21  119.40  3.000
 WAY  CC1  C35  S21  120.11  3.000
 WAY  HC1  CC1  CB1  119.40  3.000
 WAY  HC1  CC1  C35  121.04  3.000
 WAY  CB1  CC1  C35  119.57  3.000
 WAY  HB1  CB1  C38  119.55  3.000
 WAY  HB1  CB1  CC1  120.11  3.000
 WAY  C38  CB1  CC1  120.34  3.000
 WAY  O45  C38  CB2  124.14  3.000
 WAY  O45  C38  CB1  116.22  3.000
 WAY  CB2  C38  CB1  119.64  3.000
 WAY  HB2  CB2  CC2  118.59  3.000
 WAY  HB2  CB2  C38  121.53  3.000
 WAY  CC2  CB2  C38  119.88  3.000
 WAY  HC2  CC2  CB2  118.95  3.000
 WAY  HC2  CC2  C35  120.98  3.000
 WAY  CB2  CC2  C35  120.07  3.000
 WAY  CA   O45  C38  118.86  3.000
 WAY  HA3  CA   HA2  109.19  3.000
 WAY  HA3  CA   HA1  109.03  3.000
 WAY  HA2  CA   HA1  108.78  3.000
 WAY  HA3  CA   O45  111.54  3.000
 WAY  HA2  CA   O45  111.86  3.000
 WAY  HA1  CA   O45  106.35  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
 WAY  CONST_01  CH   CF2  C2   C1     0.00   0.0  0
 WAY  CONST_02  CH   CF1  C6   C1     0.00   0.0  0
 WAY  CONST_03  CF1  C6   C1   C2     0.00   0.0  0
 WAY  CONST_04  CF1  CH   CF2  C2     0.00   0.0  0
 WAY  CONST_05  C6   C1   C2   CF2    0.00   0.0  0
 WAY  CONST_06  C6   CF1  CH   CF2    0.00   0.0  0
 WAY  CONST_07  CJ   N25  CM   CK     0.00   0.0  0
 WAY  CONST_08  CJ   C27  CI   CK     0.00   0.0  0
 WAY  CONST_09  C27  CI   CK   CM     0.00   0.0  0
 WAY  CONST_10  C27  CJ   N25  CM     0.00   0.0  0
 WAY  CONST_11  CI   CK   CM   N25    0.00   0.0  0
 WAY  CONST_12  CI   C27  CJ   N25    0.00   0.0  0
 WAY  CONST_13  C38  CB1  CC1  C35    0.00   0.0  0
 WAY  CONST_14  C38  CB2  CC2  C35    0.00   0.0  0
 WAY  CONST_15  CB2  CC2  C35  CC1    0.00   0.0  0
 WAY  CONST_16  CB2  C38  CB1  CC1    0.00   0.0  0
 WAY  CONST_17  CC2  C35  CC1  CB1    0.00   0.0  0
 WAY  CONST_18  CC2  CB2  C38  CB1    0.00   0.0  0
 WAY  CONST_19  CE   C6   C1   C2   180.00   0.0  0
 WAY  CONST_20  N20  C1   C2   CF2  180.00   0.0  0
 WAY  CONST_21  C10  C2   CF2  CH   180.00   0.0  0
 WAY  CONST_22  CE   C6   CF1  CH   180.00   0.0  0
 WAY  CONST_23  N20  C1   C6   CF1  180.00   0.0  0
 WAY  CONST_24  C10  C2   C1   C6   180.00   0.0  0
 WAY  CONST_25  CB1  CC1  C35  S21  180.00   0.0  0
 WAY  CONST_26  CB2  CC2  C35  S21  180.00   0.0  0
 WAY  CONST_27  N25  CJ   C27  CD   180.00   0.0  0
 WAY  CONST_28  CK   CI   C27  CD   180.00   0.0  0
 WAY  CONST_29  O45  C38  CB1  CC1  180.00   0.0  0
 WAY  CONST_30  O45  C38  CB2  CC2  180.00   0.0  0
 WAY  CONST_31  HF2  CF2  C2   C1   180.00   0.0  0
 WAY  CONST_32  HF1  CF1  C6   C1   180.00   0.0  0
 WAY  CONST_33  HH   CH   CF2  C2   180.00   0.0  0
 WAY  CONST_34  HI   CI   CK   CM   180.00   0.0  0
 WAY  CONST_35  HJ   CJ   N25  CM   180.00   0.0  0
 WAY  CONST_36  HK   CK   CM   N25  180.00   0.0  0
 WAY  CONST_37  HL   CM   N25  CJ   180.00   0.0  0
 WAY  CONST_38  HB1  CB1  CC1  C35  180.00   0.0  0
 WAY  CONST_39  HB2  CB2  CC2  C35  180.00   0.0  0
 WAY  CONST_40  HC2  CC2  C35  CC1  180.00   0.0  0
 WAY  CONST_41  HC1  CC1  CB1  C38  180.00   0.0  0
 WAY  CONST_46  O13  N12  C10  C2   180.00   0.0  0
 WAY  CONST_48  O13  N12  C10  O11    0.00   0.0  0
 WAY  Var_01    O11  C10  C2   C1    51.24  30.0  2
 WAY  Var_02    C35  S21  N20  C1   -69.06  30.0  3
 WAY  Var_03    C27  CD   N20  C1   -76.64  30.0  3
 WAY  Var_04    CC1  C35  S21  N20   99.07  30.0  2
 WAY  Var_05    CJ   C27  CD   N20  -82.69  30.0  2
 WAY  Var_06    HE1  CE   C6   C1   122.53  30.0  2
 WAY  Var_07    HA1  CA   O45  C38  177.95  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
 WAY  plan-1  C1   0.020
 WAY  plan-1  C2   0.020
 WAY  plan-1  CF2  0.020
 WAY  plan-1  CH   0.020
 WAY  plan-1  CF1  0.020
 WAY  plan-1  C6   0.020
 WAY  plan-1  C10  0.020
 WAY  plan-1  CE   0.020
 WAY  plan-1  N20  0.020
 WAY  plan-1  HF2  0.020
 WAY  plan-1  HH   0.020
 WAY  plan-1  HF1  0.020
 WAY  plan-2  CD   0.020
 WAY  plan-2  CK   0.020
 WAY  plan-2  CM   0.020
 WAY  plan-2  N25  0.020
 WAY  plan-2  CJ   0.020
 WAY  plan-2  C27  0.020
 WAY  plan-2  CI   0.020
 WAY  plan-2  HL   0.020
 WAY  plan-2  HJ   0.020
 WAY  plan-2  HI   0.020
 WAY  plan-2  HK   0.020
 WAY  plan-3  S21  0.020
 WAY  plan-3  C35  0.020
 WAY  plan-3  CC1  0.020
 WAY  plan-3  CB1  0.020
 WAY  plan-3  C38  0.020
 WAY  plan-3  CB2  0.020
 WAY  plan-3  CC2  0.020
 WAY  plan-3  O45  0.020
 WAY  plan-3  HC1  0.020
 WAY  plan-3  HB1  0.020
 WAY  plan-3  HB2  0.020
 WAY  plan-3  HC2  0.020
 WAY  plan-4  C2   0.020
 WAY  plan-4  C10  0.020
 WAY  plan-4  O11  0.020
 WAY  plan-4  N12  0.020
 WAY  plan-4  O13  0.020
 WAY  plan-4  H14  0.020
 WAY  plan-5  C1   0.020
 WAY  plan-5  N20  0.020
 WAY  plan-5  S21  0.020
 WAY  plan-5  CD   0.020

