# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 07:50:48 2021
#   Inital geometry file: a 113 line input string
#   Ligand name: (2Z)-2-benzylidene-3-oxo-N-(4-sulfamoylphenyl)butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)\C(=C\c1ccccc1)C(=O)Nc2ccc(cc2)[S](N)(=O)=O
#
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
 Q64  Q64  (2Z)-2-benzylidene-3-oxo-N-(4-sulfamoylphenyl)butanamide  ligand  40  24  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_Q64
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
 Q64  C17  C  CR16  0  -0.254   2.0361   9.3384  85.2451
 Q64  C16  C  CR16  0  -0.236   0.6782   9.0710  85.1209
 Q64  C18  C  CR16  0  -0.240   2.8395   9.3717  84.1127
 Q64  C15  C  CR16  0  -0.305   0.1259   8.8170  83.8761
 Q64  C19  C  CR16  0  -0.290   2.2863   9.1321  82.8655
 Q64  C5   C  CR16  0  -0.338  -0.1993   4.1572  84.0349
 Q64  C21  C  CR16  0  -0.301  -2.4459   5.0365  84.0939
 Q64  C4   C  CR16  0  -0.201  -0.5132   3.2535  85.0254
 Q64  C22  C  CR16  0  -0.226  -2.7586   4.1252  85.0909
 Q64  C14  C  CR6   0   0.103   0.9282   8.8261  82.7310
 Q64  C6   C  CR6   0   0.399  -1.1583   5.0602  83.5573
 Q64  C3   C  CR6   0  -0.228  -1.8006   3.2387  85.5523
 Q64  C13  C  C1    0  -0.230   0.4279   8.5509  81.3859
 Q64  C9   C  C     0  -0.193  -0.5829   7.7487  81.0157
 Q64  C10  C  C     0   0.412  -0.9572   7.5469  79.5948
 Q64  C8   C  C     0   0.464  -1.4164   6.9665  81.9864
 Q64  C11  C  CH3   0  -0.808  -0.2626   8.3542  78.5349
 Q64  N23  N  NC2   0  -0.887  -2.0765   0.6602  86.0483
 Q64  N7   N  NH1   0  -0.715  -0.7421   5.9364  82.5608
 Q64  O12  O  O     0  -0.393  -1.8058   6.7231  79.3193
 Q64  O20  O  O     0  -0.436  -2.5754   7.2507  82.2108
 Q64  O1   O  OS    0  -0.669  -1.1172   2.0933  87.8286
 Q64  O24  O  OS    0  -0.654  -3.5401   2.3974  87.3045
 Q64  S2   S  S     0   1.362  -2.1895   2.1015  86.8429
 Q64  H1   H  HCR6  0   0.267   2.4630   9.5344  86.2198
 Q64  H2   H  HCR6  0   0.267   0.0424   9.0672  85.9962
 Q64  H3   H  HCR6  0   0.266   3.8953   9.5908  84.2000
 Q64  H4   H  HCR6  0   0.266  -0.9408   8.6545  83.8053
 Q64  H5   H  HCR6  0   0.266   2.9139   9.1685  81.9833
 Q64  H6   H  HCR6  0   0.288   0.8034   4.1694  83.6263
 Q64  H7   H  HCR6  0   0.296  -3.2082   5.7133  83.7477
 Q64  H8   H  HCR6  0   0.289   0.2446   2.5660  85.3772
 Q64  H9   H  HCR6  0   0.286  -3.7607   4.1192  85.4963
 Q64  H10  H  H     0   0.291   0.9837   9.0469  80.5972
 Q64  H11  H  HCH3  0   0.276  -0.6659   8.1038  77.5567
 Q64  H12  H  HCH3  0   0.273  -0.3901   9.4234  78.7075
 Q64  H13  H  HCH3  0   0.273   0.8094   8.1517  78.5288
 Q64  H14  H  HNC2  0   0.420  -1.9648  -0.1164  86.6936
 Q64  H15  H  HNC2  0   0.416  -2.8559   0.4910  85.4205
 Q64  H16  H  HNH1  0   0.427   0.2112   5.8116  82.2521

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
 Q64  C11  C10  single    1.503  0.020  1.503
 Q64  O12  C10  double    1.214  0.020  1.214
 Q64  C10  C9   single    1.483  0.020  1.483
 Q64  C9   C13  double    1.342  0.020  1.342
 Q64  C9   C8   single    1.500  0.020  1.500
 Q64  C13  C14  single    1.461  0.020  1.461
 Q64  C8   O20  double    1.214  0.020  1.214
 Q64  C8   N7   single    1.359  0.020  1.359
 Q64  C19  C14  aromatic  1.399  0.020  1.399
 Q64  C19  C18  aromatic  1.385  0.020  1.385
 Q64  C14  C15  aromatic  1.398  0.020  1.398
 Q64  N7   C6   single    1.391  0.020  1.391
 Q64  C18  C17  aromatic  1.389  0.020  1.389
 Q64  C6   C21  aromatic  1.395  0.020  1.395
 Q64  C6   C5   aromatic  1.401  0.020  1.401
 Q64  C15  C16  aromatic  1.385  0.020  1.385
 Q64  C21  C22  aromatic  1.386  0.020  1.386
 Q64  C5   C4   aromatic  1.377  0.020  1.377
 Q64  C17  C16  aromatic  1.390  0.020  1.390
 Q64  C22  C3   aromatic  1.384  0.020  1.384
 Q64  C4   C3   aromatic  1.391  0.020  1.391
 Q64  C3   S2   single    1.764  0.020  1.764
 Q64  N23  S2   single    1.650  0.020  1.650
 Q64  O24  S2   double    1.458  0.020  1.458
 Q64  S2   O1   double    1.457  0.020  1.457
 Q64  C17  H1   single    0.930  0.020  1.080
 Q64  C16  H2   single    0.930  0.020  1.080
 Q64  C18  H3   single    0.930  0.020  1.080
 Q64  C15  H4   single    0.930  0.020  1.080
 Q64  C19  H5   single    0.930  0.020  1.080
 Q64  C5   H6   single    0.930  0.020  1.080
 Q64  C21  H7   single    0.930  0.020  1.080
 Q64  C4   H8   single    0.930  0.020  1.080
 Q64  C22  H9   single    0.930  0.020  1.080
 Q64  C13  H10  single    0.930  0.020  1.080
 Q64  C11  H11  single    0.970  0.020  1.090
 Q64  C11  H12  single    0.970  0.020  1.090
 Q64  C11  H13  single    0.970  0.020  1.090
 Q64  N23  H14  single    0.890  0.020  1.040
 Q64  N23  H15  single    0.890  0.020  1.040
 Q64  N7   H16  single    0.860  0.020  1.020

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
 Q64  H1   C17  C18  120.13  3.000
 Q64  H1   C17  C16  120.07  3.000
 Q64  C18  C17  C16  119.80  3.000
 Q64  H2   C16  C15  119.47  3.000
 Q64  H2   C16  C17  120.18  3.000
 Q64  C15  C16  C17  120.35  3.000
 Q64  H3   C18  C19  119.83  3.000
 Q64  H3   C18  C17  120.24  3.000
 Q64  C19  C18  C17  119.93  3.000
 Q64  H4   C15  C14  120.89  3.000
 Q64  H4   C15  C16  118.66  3.000
 Q64  C14  C15  C16  120.39  3.000
 Q64  H5   C19  C14  119.45  3.000
 Q64  H5   C19  C18  119.74  3.000
 Q64  C14  C19  C18  120.81  3.000
 Q64  H6   C5   C6   119.86  3.000
 Q64  H6   C5   C4   119.33  3.000
 Q64  C6   C5   C4   120.81  3.000
 Q64  H7   C21  C6   121.27  3.000
 Q64  H7   C21  C22  119.00  3.000
 Q64  C6   C21  C22  119.73  3.000
 Q64  H8   C4   C3   121.21  3.000
 Q64  H8   C4   C5   119.42  3.000
 Q64  C3   C4   C5   119.36  3.000
 Q64  H9   C22  C3   120.86  3.000
 Q64  H9   C22  C21  118.83  3.000
 Q64  C3   C22  C21  120.30  3.000
 Q64  C13  C14  C19  117.53  3.000
 Q64  C19  C14  C15  118.68  3.000
 Q64  C13  C14  C15  123.79  3.000
 Q64  N7   C6   C21  124.23  3.000
 Q64  C21  C6   C5   119.32  3.000
 Q64  N7   C6   C5   116.46  3.000
 Q64  S2   C3   C22  120.28  3.000
 Q64  S2   C3   C4   119.22  3.000
 Q64  C22  C3   C4   120.49  3.000
 Q64  H10  C13  C9   117.29  3.000
 Q64  H10  C13  C14  114.05  3.000
 Q64  C9   C13  C14  128.63  3.000
 Q64  C8   C9   C10  114.14  3.000
 Q64  C8   C9   C13  123.48  3.000
 Q64  C10  C9   C13  122.38  3.000
 Q64  O12  C10  C11  121.83  3.000
 Q64  O12  C10  C9   119.08  3.000
 Q64  C11  C10  C9   119.08  3.000
 Q64  O20  C8   N7   124.97  3.000
 Q64  N7   C8   C9   113.16  3.000
 Q64  O20  C8   C9   121.87  3.000
 Q64  H13  C11  H12  107.32  3.000
 Q64  H13  C11  H11  108.46  3.000
 Q64  H12  C11  H11  108.96  3.000
 Q64  H13  C11  C10  111.00  3.000
 Q64  H12  C11  C10  111.17  3.000
 Q64  H11  C11  C10  109.84  3.000
 Q64  H15  N23  H14  110.49  3.000
 Q64  H15  N23  S2   113.01  3.000
 Q64  H14  N23  S2   111.68  3.000
 Q64  H16  N7   C8   115.67  3.000
 Q64  H16  N7   C6   115.06  3.000
 Q64  C8   N7   C6   129.21  3.000
 Q64  O24  S2   O1   117.97  3.000
 Q64  O1   S2   N23  105.70  3.000
 Q64  O24  S2   N23  113.16  3.000
 Q64  O1   S2   C3   109.66  3.000
 Q64  O24  S2   C3   107.77  3.000
 Q64  N23  S2   C3   101.29  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
 Q64  CONST_01  C14  C19  C18  C17     0.00   0.0  0
 Q64  CONST_02  C14  C15  C16  C17     0.00   0.0  0
 Q64  CONST_03  C19  C14  C15  C16     0.00   0.0  0
 Q64  CONST_04  C19  C18  C17  C16     0.00   0.0  0
 Q64  CONST_05  C15  C14  C19  C18     0.00   0.0  0
 Q64  CONST_06  C15  C16  C17  C18     0.00   0.0  0
 Q64  CONST_07  C22  C21  C6   C5      0.00   0.0  0
 Q64  CONST_08  C22  C3   C4   C5      0.00   0.0  0
 Q64  CONST_09  C4   C5   C6   C21     0.00   0.0  0
 Q64  CONST_10  C4   C3   C22  C21     0.00   0.0  0
 Q64  CONST_11  C3   C22  C21  C6      0.00   0.0  0
 Q64  CONST_12  C3   C4   C5   C6      0.00   0.0  0
 Q64  CONST_13  C13  C14  C15  C16   180.00   0.0  0
 Q64  CONST_14  C13  C14  C19  C18   180.00   0.0  0
 Q64  CONST_15  S2   C3   C4   C5    180.00   0.0  0
 Q64  CONST_16  S2   C3   C22  C21   180.00   0.0  0
 Q64  CONST_17  N7   C6   C5   C4    180.00   0.0  0
 Q64  CONST_18  N7   C6   C21  C22   180.00   0.0  0
 Q64  CONST_19  H5   C19  C18  C17   180.00   0.0  0
 Q64  CONST_20  H4   C15  C16  C17   180.00   0.0  0
 Q64  CONST_21  H3   C18  C17  C16   180.00   0.0  0
 Q64  CONST_22  H2   C16  C17  C18   180.00   0.0  0
 Q64  CONST_23  H1   C17  C16  C15   180.00   0.0  0
 Q64  CONST_24  H7   C21  C6   C5    180.00   0.0  0
 Q64  CONST_25  H6   C5   C6   C21   180.00   0.0  0
 Q64  CONST_26  H9   C22  C3   C4    180.00   0.0  0
 Q64  CONST_27  H8   C4   C3   C22   180.00   0.0  0
 Q64  CONST_28  C8   N7   C6   C5    180.00   0.0  0
 Q64  CONST_29  C8   N7   C6   C21     0.00   0.0  0
 Q64  CONST_30  H16  N7   C6   C5      0.00   0.0  0
 Q64  CONST_31  C9   C8   N7   C6    180.00   0.0  0
 Q64  CONST_32  O20  C8   N7   C6      0.00   0.0  0
 Q64  Var_01    C9   C13  C14  C15   -30.88  30.0  1
 Q64  Var_02    N23  S2   C3   C4    -67.17  30.0  2
 Q64  Var_03    C10  C9   C13  C14  -178.62   0.0  2
 Q64  Var_04    H14  N23  S2   C3    160.92  30.0  3
 Q64  Var_05    C11  C10  C9   C13    -5.35  30.0  2
 Q64  Var_06    O20  C8   C9   C13   109.51  30.0  2
 Q64  Var_07    H11  C11  C10  C9   -178.74  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
 Q64  plan-1  C17  0.020
 Q64  plan-1  C16  0.020
 Q64  plan-1  C18  0.020
 Q64  plan-1  C15  0.020
 Q64  plan-1  C19  0.020
 Q64  plan-1  C14  0.020
 Q64  plan-1  C13  0.020
 Q64  plan-1  H1   0.020
 Q64  plan-1  H2   0.020
 Q64  plan-1  H3   0.020
 Q64  plan-1  H4   0.020
 Q64  plan-1  H5   0.020
 Q64  plan-2  C5   0.020
 Q64  plan-2  C21  0.020
 Q64  plan-2  C4   0.020
 Q64  plan-2  C22  0.020
 Q64  plan-2  C6   0.020
 Q64  plan-2  C3   0.020
 Q64  plan-2  N7   0.020
 Q64  plan-2  S2   0.020
 Q64  plan-2  H6   0.020
 Q64  plan-2  H7   0.020
 Q64  plan-2  H8   0.020
 Q64  plan-2  H9   0.020
 Q64  plan-3  C6   0.020
 Q64  plan-3  C9   0.020
 Q64  plan-3  C8   0.020
 Q64  plan-3  N7   0.020
 Q64  plan-3  O20  0.020
 Q64  plan-3  H16  0.020
 Q64  plan-4  C9   0.020
 Q64  plan-4  C10  0.020
 Q64  plan-4  C11  0.020
 Q64  plan-4  O12  0.020
 Q64  plan-5  C14  0.020
 Q64  plan-5  C13  0.020
 Q64  plan-5  C9   0.020
 Q64  plan-5  C10  0.020
 Q64  plan-5  C8   0.020
 Q64  plan-5  H10  0.020

