# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 06:19:09 2021
#   Inital geometry file: a 105 line input string
#   Ligand name: (2Z)-3-oxo-N-(4-sulfamoylphenyl)-2-[(thiophen-2-yl)methylidene]butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)\C(=C\c1sccc1)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
 Q6D  Q6D  (2Z)-3-oxo-N-(4-sulfamoylphenyl)-2-[(thiophen-2-yl)methylidene]butanamide  ligand  37  23  .  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_Q6D
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
 Q6D  C16  C  CR15  0  -0.175   1.7852  10.2799  84.9710
 Q6D  C5   C  CR16  0  -0.334  -0.3055   4.0718  84.3672
 Q6D  C20  C  CR16  0  -0.299  -2.4664   5.1439  84.3108
 Q6D  C4   C  CR16  0  -0.203  -0.7445   3.2091  85.3462
 Q6D  C21  C  CR16  0  -0.227  -2.9051   4.2740  85.2976
 Q6D  C15  C  CR15  0  -0.210   1.7749  10.0139  83.5859
 Q6D  C17  C  CR15  0  -0.431   0.8761   9.5195  85.6483
 Q6D  C6   C  CR6   0   0.399  -1.1561   5.0520  83.8405
 Q6D  C3   C  CR6   0  -0.225  -2.0515   3.3132  85.8112
 Q6D  C14  C  CR5   0  -0.183   0.8606   9.0514  83.2220
 Q6D  C13  C  C1    0  -0.194   0.6475   8.6233  81.8673
 Q6D  C9   C  C     0  -0.219  -0.2042   7.7030  81.3769
 Q6D  C10  C  C     0   0.413  -0.3038   7.3878  79.9394
 Q6D  C8   C  C     0   0.450  -1.1738   6.9530  82.2409
 Q6D  C11  C  CH3   0  -0.809   0.5554   8.1379  78.9608
 Q6D  N22  N  NC2   0  -0.887  -2.5838   0.7774  86.3361
 Q6D  N7   N  NH1   0  -0.718  -0.6095   5.8931  82.8773
 Q6D  O12  O  O     0  -0.401  -1.0764   6.5186  79.5813
 Q6D  O19  O  O     0  -0.422  -2.3332   7.2943  82.3493
 Q6D  O1   O  OS    0  -0.669  -1.5526   2.1536  88.1223
 Q6D  O23  O  OS    0  -0.653  -3.9225   2.6611  87.5115
 Q6D  S18  S  S2    0   0.229   0.0078   8.4769  84.6156
 Q6D  S2   S  S     0   1.361  -2.5890   2.2391  87.1030
 Q6D  H1   H  HCR5  0   0.279   2.4340  10.9996  85.4476
 Q6D  H2   H  HCR6  0   0.288   0.7126   3.9913  84.0084
 Q6D  H3   H  HCR6  0   0.297  -3.1490   5.8809  83.9235
 Q6D  H4   H  HCR6  0   0.289  -0.0670   2.4634  85.7404
 Q6D  H5   H  HCR6  0   0.286  -3.9214   4.3620  85.6557
 Q6D  H6   H  HCR5  0   0.282   2.4148  10.5092  82.8688
 Q6D  H7   H  HCR5  0   0.311   0.6742   9.5166  86.7084
 Q6D  H8   H  H     0   0.294   1.2852   9.1447  81.1615
 Q6D  H9   H  HCH3  0   0.275   0.3441   7.8009  77.9488
 Q6D  H10  H  HCH3  0   0.271   0.3711   9.2111  79.0177
 Q6D  H11  H  HCH3  0   0.273   1.6147   7.9790  79.1666
 Q6D  H12  H  HNC2  0   0.419  -2.5471   0.0079  86.9980
 Q6D  H13  H  HNC2  0   0.415  -3.3667   0.6615  85.7006
 Q6D  H14  H  HNH1  0   0.429   0.3607   5.7187  82.6564

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
 Q6D  C11  C10  single    1.503  0.020  1.503
 Q6D  O12  C10  double    1.217  0.020  1.217
 Q6D  C10  C9   single    1.475  0.020  1.475
 Q6D  C9   C13  double    1.346  0.020  1.346
 Q6D  C9   C8   single    1.500  0.020  1.500
 Q6D  C13  C14  single    1.437  0.020  1.437
 Q6D  C8   O19  double    1.213  0.020  1.213
 Q6D  C8   N7   single    1.359  0.020  1.359
 Q6D  C14  C15  aromatic  1.376  0.020  1.376
 Q6D  C14  S18  aromatic  1.732  0.020  1.732
 Q6D  C15  C16  aromatic  1.410  0.020  1.410
 Q6D  N7   C6   single    1.391  0.020  1.391
 Q6D  C6   C20  aromatic  1.395  0.020  1.395
 Q6D  C6   C5   aromatic  1.401  0.020  1.401
 Q6D  C16  C17  aromatic  1.365  0.020  1.365
 Q6D  C20  C21  aromatic  1.387  0.020  1.387
 Q6D  C5   C4   aromatic  1.377  0.020  1.377
 Q6D  S18  C17  aromatic  1.705  0.020  1.705
 Q6D  C21  C3   aromatic  1.384  0.020  1.384
 Q6D  C4   C3   aromatic  1.391  0.020  1.391
 Q6D  C3   S2   single    1.764  0.020  1.764
 Q6D  N22  S2   single    1.651  0.020  1.651
 Q6D  O23  S2   double    1.457  0.020  1.457
 Q6D  S2   O1   double    1.456  0.020  1.456
 Q6D  C16  H1   single    0.930  0.020  1.080
 Q6D  C5   H2   single    0.930  0.020  1.080
 Q6D  C20  H3   single    0.930  0.020  1.080
 Q6D  C4   H4   single    0.930  0.020  1.080
 Q6D  C21  H5   single    0.930  0.020  1.080
 Q6D  C15  H6   single    0.930  0.020  1.080
 Q6D  C17  H7   single    0.930  0.020  1.080
 Q6D  C13  H8   single    0.930  0.020  1.080
 Q6D  C11  H9   single    0.970  0.020  1.090
 Q6D  C11  H10  single    0.970  0.020  1.090
 Q6D  C11  H11  single    0.970  0.020  1.090
 Q6D  N22  H12  single    0.890  0.020  1.040
 Q6D  N22  H13  single    0.890  0.020  1.040
 Q6D  N7   H14  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
 Q6D  H1   C16  C17  123.54  3.000
 Q6D  H1   C16  C15  124.30  3.000
 Q6D  C17  C16  C15  112.17  3.000
 Q6D  H2   C5   C6   119.91  3.000
 Q6D  H2   C5   C4   119.27  3.000
 Q6D  C6   C5   C4   120.82  3.000
 Q6D  H3   C20  C6   121.29  3.000
 Q6D  H3   C20  C21  119.00  3.000
 Q6D  C6   C20  C21  119.72  3.000
 Q6D  H4   C4   C3   121.21  3.000
 Q6D  H4   C4   C5   119.43  3.000
 Q6D  C3   C4   C5   119.36  3.000
 Q6D  H5   C21  C3   120.89  3.000
 Q6D  H5   C21  C20  118.82  3.000
 Q6D  C3   C21  C20  120.29  3.000
 Q6D  H6   C15  C14  122.55  3.000
 Q6D  H6   C15  C16  124.10  3.000
 Q6D  C14  C15  C16  113.35  3.000
 Q6D  H7   C17  S18  119.87  3.000
 Q6D  H7   C17  C16  127.84  3.000
 Q6D  S18  C17  C16  112.29  3.000
 Q6D  N7   C6   C20  124.25  3.000
 Q6D  C20  C6   C5   119.32  3.000
 Q6D  N7   C6   C5   116.42  3.000
 Q6D  S2   C3   C21  120.43  3.000
 Q6D  S2   C3   C4   119.05  3.000
 Q6D  C21  C3   C4   120.49  3.000
 Q6D  S18  C14  C13  125.93  3.000
 Q6D  S18  C14  C15  110.26  3.000
 Q6D  C13  C14  C15  123.80  3.000
 Q6D  H8   C13  C9   117.61  3.000
 Q6D  H8   C13  C14  112.52  3.000
 Q6D  C9   C13  C14  129.86  3.000
 Q6D  C8   C9   C10  114.26  3.000
 Q6D  C8   C9   C13  122.75  3.000
 Q6D  C10  C9   C13  122.94  3.000
 Q6D  O12  C10  C11  121.86  3.000
 Q6D  O12  C10  C9   118.84  3.000
 Q6D  C11  C10  C9   119.30  3.000
 Q6D  O19  C8   N7   125.05  3.000
 Q6D  N7   C8   C9   113.04  3.000
 Q6D  O19  C8   C9   121.91  3.000
 Q6D  H11  C11  H10  107.32  3.000
 Q6D  H11  C11  H9   108.61  3.000
 Q6D  H10  C11  H9   108.72  3.000
 Q6D  H11  C11  C10  111.07  3.000
 Q6D  H10  C11  C10  111.14  3.000
 Q6D  H9   C11  C10  109.89  3.000
 Q6D  H13  N22  H12  110.45  3.000
 Q6D  H13  N22  S2   112.92  3.000
 Q6D  H12  N22  S2   111.60  3.000
 Q6D  H14  N7   C8   115.54  3.000
 Q6D  H14  N7   C6   115.12  3.000
 Q6D  C8   N7   C6   129.26  3.000
 Q6D  C14  S18  C17   91.93  3.000
 Q6D  O23  S2   O1   118.17  3.000
 Q6D  O1   S2   N22  105.72  3.000
 Q6D  O23  S2   N22  112.93  3.000
 Q6D  O1   S2   C3   109.36  3.000
 Q6D  O23  S2   C3   107.93  3.000
 Q6D  N22  S2   C3   101.42  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
 Q6D  CONST_01  S18  C14  C15  C16     0.00   0.0  0
 Q6D  CONST_02  C14  S18  C17  C16     0.00   0.0  0
 Q6D  CONST_03  C21  C20  C6   C5      0.00   0.0  0
 Q6D  CONST_04  C21  C3   C4   C5      0.00   0.0  0
 Q6D  CONST_05  C4   C5   C6   C20     0.00   0.0  0
 Q6D  CONST_06  C4   C3   C21  C20     0.00   0.0  0
 Q6D  CONST_07  C17  S18  C14  C15     0.00   0.0  0
 Q6D  CONST_08  S18  C17  C16  C15     0.00   0.0  0
 Q6D  CONST_09  C14  C15  C16  C17     0.00   0.0  0
 Q6D  CONST_10  C3   C21  C20  C6      0.00   0.0  0
 Q6D  CONST_11  C3   C4   C5   C6      0.00   0.0  0
 Q6D  CONST_12  C13  C14  C15  C16   180.00   0.0  0
 Q6D  CONST_13  S2   C3   C4   C5    180.00   0.0  0
 Q6D  CONST_14  S2   C3   C21  C20   180.00   0.0  0
 Q6D  CONST_15  N7   C6   C5   C4    180.00   0.0  0
 Q6D  CONST_16  N7   C6   C20  C21   180.00   0.0  0
 Q6D  CONST_17  C13  C14  S18  C17   180.00   0.0  0
 Q6D  CONST_18  H3   C20  C6   C5    180.00   0.0  0
 Q6D  CONST_19  H2   C5   C6   C20   180.00   0.0  0
 Q6D  CONST_20  H5   C21  C3   C4    180.00   0.0  0
 Q6D  CONST_21  H4   C4   C3   C21   180.00   0.0  0
 Q6D  CONST_22  H7   C17  C16  C15   180.00   0.0  0
 Q6D  CONST_23  H6   C15  C16  C17   180.00   0.0  0
 Q6D  CONST_24  H1   C16  C15  C14   180.00   0.0  0
 Q6D  CONST_25  C8   N7   C6   C5    180.00   0.0  0
 Q6D  CONST_26  C8   N7   C6   C20     0.00   0.0  0
 Q6D  CONST_27  H14  N7   C6   C5      0.00   0.0  0
 Q6D  CONST_28  C9   C8   N7   C6    180.00   0.0  0
 Q6D  CONST_29  O19  C8   N7   C6      0.00   0.0  0
 Q6D  Var_01    N22  S2   C3   C4    -68.02  30.0  2
 Q6D  Var_02    C9   C13  C14  C15  -179.98  30.0  1
 Q6D  Var_03    C10  C9   C13  C14   179.54   0.0  2
 Q6D  Var_04    H12  N22  S2   C3    159.69  30.0  3
 Q6D  Var_05    C11  C10  C9   C13    -1.34  30.0  2
 Q6D  Var_06    O19  C8   C9   C13    97.54  30.0  2
 Q6D  Var_07    H9   C11  C10  C9   -178.77  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
 Q6D  plan-1  C16  0.020
 Q6D  plan-1  C15  0.020
 Q6D  plan-1  C17  0.020
 Q6D  plan-1  C14  0.020
 Q6D  plan-1  C13  0.020
 Q6D  plan-1  S18  0.020
 Q6D  plan-1  H1   0.020
 Q6D  plan-1  H6   0.020
 Q6D  plan-1  H7   0.020
 Q6D  plan-2  C5   0.020
 Q6D  plan-2  C20  0.020
 Q6D  plan-2  C4   0.020
 Q6D  plan-2  C21  0.020
 Q6D  plan-2  C6   0.020
 Q6D  plan-2  C3   0.020
 Q6D  plan-2  N7   0.020
 Q6D  plan-2  S2   0.020
 Q6D  plan-2  H2   0.020
 Q6D  plan-2  H3   0.020
 Q6D  plan-2  H4   0.020
 Q6D  plan-2  H5   0.020
 Q6D  plan-3  C6   0.020
 Q6D  plan-3  C9   0.020
 Q6D  plan-3  C8   0.020
 Q6D  plan-3  N7   0.020
 Q6D  plan-3  O19  0.020
 Q6D  plan-3  H14  0.020
 Q6D  plan-4  C9   0.020
 Q6D  plan-4  C10  0.020
 Q6D  plan-4  C11  0.020
 Q6D  plan-4  O12  0.020
 Q6D  plan-5  C14  0.020
 Q6D  plan-5  C13  0.020
 Q6D  plan-5  C9   0.020
 Q6D  plan-5  C10  0.020
 Q6D  plan-5  C8   0.020
 Q6D  plan-5  H8   0.020

