# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 12:35:21 2021
#   Inital geometry file: a 124 line input string
#   Ligand name: 4-{[(2-{[(4-methylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(NC(=O)NCC[S](=O)(=O)Nc2ccc(cc2)[S](N)(=O)=O)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
 VYY  VYY  4-{[(2-{[(4-methylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide  ligand  47  27  .  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_VYY
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
 VYY  N12  N  NH1   0  -0.783  -4.1181   8.6343  78.6488
 VYY  C15  C  CR16  0  -0.292  -5.4874  10.6640  78.3603
 VYY  C17  C  CR6   0   0.080  -6.7409  10.9579  76.2948
 VYY  C20  C  CH3   0  -0.721  -7.7071  11.7466  75.4594
 VYY  C01  C  CR6   0  -0.229  -1.6944   3.2831  84.7662
 VYY  C02  C  CR16  0  -0.225  -2.5704   4.3235  85.0234
 VYY  C03  C  CR16  0  -0.316  -2.1763   5.6352  84.8109
 VYY  C04  C  CR6   0   0.422  -0.8976   5.9064  84.3250
 VYY  C05  C  CR16  0  -0.321  -0.0214   4.8442  84.0688
 VYY  C06  C  CR16  0  -0.203  -0.4119   3.5432  84.2933
 VYY  N07  N  NC1   0  -0.886  -0.4228   7.1890  84.0798
 VYY  C08  C  CH2   0  -0.643  -2.3847   8.3701  82.5829
 VYY  C09  C  CH2   0  -0.281  -1.6295   8.2059  81.2635
 VYY  N10  N  NH1   0  -0.680  -2.5322   7.9971  80.1641
 VYY  C11  C  C     0   0.735  -3.2477   9.0233  79.6318
 VYY  O13  O  O     0  -0.516  -3.1074  10.1796  80.0009
 VYY  C14  C  CR6   0   0.349  -4.9652   9.4553  77.8989
 VYY  C16  C  CR16  0  -0.292  -6.3528  11.3944  77.5583
 VYY  C18  C  CR16  0  -0.290  -6.2195   9.7453  75.8518
 VYY  C19  C  CR16  0  -0.329  -5.3451   9.0079  76.6329
 VYY  O22  O  OS    0  -0.669  -1.0894   0.9110  85.7407
 VYY  O23  O  OS    0  -0.653  -3.4830   1.6311  85.7078
 VYY  N24  N  NC2   0  -0.887  -2.2115   1.0101  83.5321
 VYY  S25  S  S     0   1.369  -1.2954   8.5982  83.9772
 VYY  O26  O  OS    0  -0.650  -0.3065   9.6095  83.6492
 VYY  O27  O  OS    0  -0.637  -2.1054   8.7433  85.1731
 VYY  H1   H  HNH1  0   0.407  -4.0365   7.6868  78.3142
 VYY  H2   H  HCR6  0   0.266  -5.2339  11.0411  79.3383
 VYY  H3   H  HCH3  0   0.245  -8.7405  11.4886  75.7010
 VYY  H4   H  HCH3  0   0.242  -7.5968  12.8183  75.6243
 VYY  H5   H  HCH3  0   0.242  -7.5671  11.5542  74.3960
 VYY  H6   H  HCR6  0   0.288  -3.5663   4.1317  85.3979
 VYY  H7   H  HCR6  0   0.292  -2.8742   6.4235  85.0496
 VYY  H8   H  HCR6  0   0.290   0.9736   5.0453  83.6928
 VYY  H9   H  HCR6  0   0.290   0.2835   2.7398  84.0896
 VYY  H10  H  HNC1  0   0.440   0.5232   7.2699  83.7280
 VYY  H11  H  HCH2  0   0.329  -3.0182   9.2594  82.5715
 VYY  H12  H  HCH2  0   0.311  -3.0196   7.5066  82.7894
 VYY  H13  H  HCH2  0   0.274  -0.9691   7.3406  81.3082
 VYY  H14  H  HCH2  0   0.271  -1.0068   9.0792  81.0769
 VYY  H15  H  HNH1  0   0.406  -2.7679   7.0451  79.9345
 VYY  H16  H  HCR6  0   0.247  -6.7406  12.3322  77.9393
 VYY  H17  H  HCR6  0   0.248  -6.4915   9.3674  74.8730
 VYY  H18  H  HCR6  0   0.263  -4.9493   8.0729  76.2530
 VYY  H19  H  HNC2  0   0.419  -2.1931  -0.0057  83.5307
 VYY  H20  H  HNC2  0   0.415  -3.0063   1.3473  82.9987
 VYY  S21  S  S     0   1.362  -2.1733   1.6144  85.0691

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
 VYY  C20  C17  single    1.501  0.020  1.501
 VYY  C18  C17  aromatic  1.392  0.020  1.392
 VYY  C18  C19  aromatic  1.385  0.020  1.385
 VYY  C17  C16  aromatic  1.392  0.020  1.392
 VYY  C19  C14  aromatic  1.395  0.020  1.395
 VYY  C16  C15  aromatic  1.388  0.020  1.388
 VYY  C14  C15  aromatic  1.395  0.020  1.395
 VYY  C14  N12  single    1.398  0.020  1.398
 VYY  N12  C11  single    1.369  0.020  1.369
 VYY  C11  N10  single    1.360  0.020  1.360
 VYY  C11  O13  double    1.222  0.020  1.222
 VYY  N10  C09  single    1.438  0.020  1.438
 VYY  C09  C08  single    1.529  0.020  1.529
 VYY  O26  S25  double    1.452  0.020  1.452
 VYY  C08  S25  single    1.784  0.020  1.784
 VYY  S25  N07  single    1.661  0.020  1.661
 VYY  S25  O27  double    1.452  0.020  1.452
 VYY  N07  C04  single    1.389  0.020  1.389
 VYY  C04  C03  aromatic  1.395  0.020  1.395
 VYY  C04  C05  aromatic  1.401  0.020  1.401
 VYY  C03  C02  aromatic  1.386  0.020  1.386
 VYY  C05  C06  aromatic  1.377  0.020  1.377
 VYY  C02  C01  aromatic  1.384  0.020  1.384
 VYY  C06  C01  aromatic  1.391  0.020  1.391
 VYY  C01  S21  single    1.762  0.020  1.762
 VYY  N24  S21  single    1.652  0.020  1.652
 VYY  O23  S21  double    1.457  0.020  1.457
 VYY  S21  O22  double    1.456  0.020  1.456
 VYY  N12  H1   single    0.860  0.020  1.020
 VYY  C15  H2   single    0.930  0.020  1.080
 VYY  C20  H3   single    0.970  0.020  1.090
 VYY  C20  H4   single    0.970  0.020  1.090
 VYY  C20  H5   single    0.970  0.020  1.090
 VYY  C02  H6   single    0.930  0.020  1.080
 VYY  C03  H7   single    0.930  0.020  1.080
 VYY  C05  H8   single    0.930  0.020  1.080
 VYY  C06  H9   single    0.930  0.020  1.080
 VYY  N07  H10  single    0.860  0.020  1.020
 VYY  C08  H11  single    0.970  0.020  1.090
 VYY  C08  H12  single    0.970  0.020  1.090
 VYY  C09  H13  single    0.970  0.020  1.090
 VYY  C09  H14  single    0.970  0.020  1.090
 VYY  N10  H15  single    0.860  0.020  1.020
 VYY  C16  H16  single    0.930  0.020  1.080
 VYY  C18  H17  single    0.930  0.020  1.080
 VYY  C19  H18  single    0.930  0.020  1.080
 VYY  N24  H19  single    0.890  0.020  1.040
 VYY  N24  H20  single    0.890  0.020  1.040

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
 VYY  H1   N12  C14  115.02  3.000
 VYY  H1   N12  C11  116.99  3.000
 VYY  C14  N12  C11  127.12  3.000
 VYY  H2   C15  C16  119.12  3.000
 VYY  H2   C15  C14  120.99  3.000
 VYY  C16  C15  C14  119.89  3.000
 VYY  C18  C17  C16  117.23  3.000
 VYY  C16  C17  C20  121.32  3.000
 VYY  C18  C17  C20  121.43  3.000
 VYY  H5   C20  H4   107.95  3.000
 VYY  H5   C20  H3   107.20  3.000
 VYY  H4   C20  H3   107.14  3.000
 VYY  H5   C20  C17  111.57  3.000
 VYY  H4   C20  C17  111.55  3.000
 VYY  H3   C20  C17  111.21  3.000
 VYY  S21  C01  C06  119.07  3.000
 VYY  S21  C01  C02  120.52  3.000
 VYY  C06  C01  C02  120.40  3.000
 VYY  H6   C02  C03  118.88  3.000
 VYY  H6   C02  C01  120.93  3.000
 VYY  C03  C02  C01  120.19  3.000
 VYY  H7   C03  C04  121.86  3.000
 VYY  H7   C03  C02  118.25  3.000
 VYY  C04  C03  C02  119.88  3.000
 VYY  N07  C04  C05  117.00  3.000
 VYY  C05  C04  C03  119.33  3.000
 VYY  N07  C04  C03  123.67  3.000
 VYY  H8   C05  C06  119.53  3.000
 VYY  H8   C05  C04  119.85  3.000
 VYY  C06  C05  C04  120.63  3.000
 VYY  H9   C06  C05  119.26  3.000
 VYY  H9   C06  C01  121.17  3.000
 VYY  C05  C06  C01  119.57  3.000
 VYY  H10  N07  S25  113.68  3.000
 VYY  H10  N07  C04  117.02  3.000
 VYY  S25  N07  C04  127.93  3.000
 VYY  H12  C08  H11  107.99  3.000
 VYY  H12  C08  S25  107.97  3.000
 VYY  H11  C08  S25  104.97  3.000
 VYY  H12  C08  C09  111.44  3.000
 VYY  H11  C08  C09  111.40  3.000
 VYY  S25  C08  C09  112.74  3.000
 VYY  H14  C09  H13  107.30  3.000
 VYY  H14  C09  N10  110.15  3.000
 VYY  H13  C09  N10  107.26  3.000
 VYY  H14  C09  C08  110.13  3.000
 VYY  H13  C09  C08  110.44  3.000
 VYY  N10  C09  C08  111.43  3.000
 VYY  H15  N10  C11  120.06  3.000
 VYY  H15  N10  C09  117.29  3.000
 VYY  C11  N10  C09  121.35  3.000
 VYY  O13  C11  N10  122.38  3.000
 VYY  O13  C11  N12  123.96  3.000
 VYY  N10  C11  N12  113.65  3.000
 VYY  C19  C14  C15  118.42  3.000
 VYY  C15  C14  N12  123.93  3.000
 VYY  C19  C14  N12  117.60  3.000
 VYY  H16  C16  C17  119.38  3.000
 VYY  H16  C16  C15  118.38  3.000
 VYY  C17  C16  C15  122.23  3.000
 VYY  H17  C18  C19  118.82  3.000
 VYY  H17  C18  C17  119.80  3.000
 VYY  C19  C18  C17  121.37  3.000
 VYY  H18  C19  C18  119.47  3.000
 VYY  H18  C19  C14  119.68  3.000
 VYY  C18  C19  C14  120.85  3.000
 VYY  H20  N24  H19  110.22  3.000
 VYY  H20  N24  S21  112.68  3.000
 VYY  H19  N24  S21  111.51  3.000
 VYY  O27  S25  O26  119.77  3.000
 VYY  O27  S25  C08  108.42  3.000
 VYY  O26  S25  C08  109.17  3.000
 VYY  O27  S25  N07  109.09  3.000
 VYY  C08  S25  N07  105.11  3.000
 VYY  O26  S25  N07  104.31  3.000
 VYY  N24  S21  O23  113.03  3.000
 VYY  O23  S21  O22  118.19  3.000
 VYY  N24  S21  O22  105.64  3.000
 VYY  O22  S21  C01  109.54  3.000
 VYY  O23  S21  C01  107.98  3.000
 VYY  N24  S21  C01  101.11  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
 VYY  CONST_01  C18  C17  C16  C15     0.00   0.0  0
 VYY  CONST_02  C18  C19  C14  C15     0.00   0.0  0
 VYY  CONST_03  C14  C19  C18  C17     0.00   0.0  0
 VYY  CONST_04  C14  C15  C16  C17     0.00   0.0  0
 VYY  CONST_05  C04  C03  C02  C01     0.00   0.0  0
 VYY  CONST_06  C04  C05  C06  C01     0.00   0.0  0
 VYY  CONST_07  C05  C04  C03  C02     0.00   0.0  0
 VYY  CONST_08  C05  C06  C01  C02     0.00   0.0  0
 VYY  CONST_09  C06  C05  C04  C03     0.00   0.0  0
 VYY  CONST_10  C06  C01  C02  C03     0.00   0.0  0
 VYY  CONST_11  C19  C18  C17  C16     0.00   0.0  0
 VYY  CONST_12  C19  C14  C15  C16     0.00   0.0  0
 VYY  CONST_13  C18  C19  C14  N12   180.00   0.0  0
 VYY  CONST_14  C16  C15  C14  N12   180.00   0.0  0
 VYY  CONST_15  C20  C17  C16  C15   180.00   0.0  0
 VYY  CONST_16  C19  C18  C17  C20   180.00   0.0  0
 VYY  CONST_17  N07  C04  C03  C02   180.00   0.0  0
 VYY  CONST_18  S21  C01  C02  C03   180.00   0.0  0
 VYY  CONST_19  S21  C01  C06  C05   180.00   0.0  0
 VYY  CONST_20  N07  C04  C05  C06   180.00   0.0  0
 VYY  CONST_21  H18  C19  C14  C15   180.00   0.0  0
 VYY  CONST_22  H2   C15  C16  C17   180.00   0.0  0
 VYY  CONST_23  H7   C03  C02  C01   180.00   0.0  0
 VYY  CONST_24  H8   C05  C06  C01   180.00   0.0  0
 VYY  CONST_25  H9   C06  C01  C02   180.00   0.0  0
 VYY  CONST_26  H6   C02  C03  C04   180.00   0.0  0
 VYY  CONST_27  H17  C18  C19  C14   180.00   0.0  0
 VYY  CONST_28  H16  C16  C15  C14   180.00   0.0  0
 VYY  CONST_30  S25  N07  C04  C03     0.00   0.0  0
 VYY  CONST_31  S25  N07  C04  C05   180.00   0.0  0
 VYY  CONST_34  H10  N07  C04  C03   180.00   0.0  0
 VYY  CONST_35  C14  N12  C11  O13     0.00   0.0  0
 VYY  CONST_36  C14  N12  C11  N10   180.00   0.0  0
 VYY  CONST_37  O13  C11  N10  C09     0.00   0.0  0
 VYY  CONST_38  C09  N10  C11  N12   180.00   0.0  0
 VYY  CONST_39  H15  N10  C11  O13   180.00   0.0  0
 VYY  Var_01    N24  S21  C01  C02   113.38  30.0  2
 VYY  Var_02    H3   C20  C17  C16   -86.33  30.0  2
 VYY  Var_03    O26  S25  N07  C04  -177.55  30.0  2
 VYY  Var_04    H19  N24  S21  C01   162.55  30.0  3
 VYY  Var_05    C09  C08  S25  N07   -63.44  30.0  2
 VYY  Var_06    C11  N10  C09  C08    75.93  30.0  1
 VYY  Var_07    S25  C08  C09  N10   178.83  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
 VYY  plan-1  C01  0.020
 VYY  plan-1  C02  0.020
 VYY  plan-1  C03  0.020
 VYY  plan-1  C04  0.020
 VYY  plan-1  C05  0.020
 VYY  plan-1  C06  0.020
 VYY  plan-1  N07  0.020
 VYY  plan-1  H6   0.020
 VYY  plan-1  H7   0.020
 VYY  plan-1  H8   0.020
 VYY  plan-1  H9   0.020
 VYY  plan-1  S21  0.020
 VYY  plan-2  N12  0.020
 VYY  plan-2  C15  0.020
 VYY  plan-2  C17  0.020
 VYY  plan-2  C20  0.020
 VYY  plan-2  C14  0.020
 VYY  plan-2  C16  0.020
 VYY  plan-2  C18  0.020
 VYY  plan-2  C19  0.020
 VYY  plan-2  H2   0.020
 VYY  plan-2  H16  0.020
 VYY  plan-2  H17  0.020
 VYY  plan-2  H18  0.020
 VYY  plan-3  N12  0.020
 VYY  plan-3  C09  0.020
 VYY  plan-3  N10  0.020
 VYY  plan-3  C11  0.020
 VYY  plan-3  O13  0.020
 VYY  plan-3  C14  0.020
 VYY  plan-3  H1   0.020
 VYY  plan-3  H15  0.020
 VYY  plan-4  C04  0.020
 VYY  plan-4  N07  0.020
 VYY  plan-4  S25  0.020
 VYY  plan-4  H10  0.020

