# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 14:49:24 2021
#   Inital geometry file: a 130 line input string
#   Ligand name: 4-{[(2-{[(3,5-dimethylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(C)cc(NC(=O)NCC[S](=O)(=O)Nc2ccc(cc2)[S](N)(=O)=O)c1
#
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
 VZ1  VZ1  4-{[(2-{[(3,5-dimethylphenyl)carbamoyl]amino}ethyl)sulfonyl]amino}benzene-1-sulfonamide  ligand  50  28  .  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_VZ1
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
 VZ1  C15  C  CR16  0  -0.431   -9.1470   9.6710   8.9871
 VZ1  C17  C  CR16  0  -0.376   -8.7234   9.8042   6.6352
 VZ1  C20  C  CH3   0  -0.725   -6.4324   9.3665   5.6978
 VZ1  C21  C  CH3   0  -0.725  -11.0548  10.2526   7.4641
 VZ1  C01  C  CR6   0  -0.229   -5.0386   1.7851  14.8241
 VZ1  C02  C  CR16  0  -0.204   -4.0643   1.6862  13.8362
 VZ1  C03  C  CR16  0  -0.321   -3.3367   2.8021  13.4858
 VZ1  C04  C  CR6   0   0.404   -3.5599   4.0281  14.1237
 VZ1  C05  C  CR16  0  -0.310   -4.5353   4.1146  15.1171
 VZ1  C06  C  CR16  0  -0.224   -5.2730   2.9927  15.4593
 VZ1  N07  N  NC1   0  -0.855   -2.7602   5.0996  13.7310
 VZ1  C08  C  CH2   0  -0.624   -4.5758   7.0273  13.0231
 VZ1  C09  C  CH2   0  -0.285   -5.0241   8.4845  13.1778
 VZ1  N10  N  NH1   0  -0.680   -6.2305   8.7411  12.4412
 VZ1  C11  C  C     0   0.745   -6.2129   8.9380  11.0956
 VZ1  O12  O  O     0  -0.514   -5.1722   8.9852  10.4572
 VZ1  N13  N  NH1   0  -0.793   -7.4600   9.0924  10.5525
 VZ1  C14  C  CR6   0   0.412   -7.8100   9.3285   9.2226
 VZ1  C16  C  CR6   0   0.130   -9.6135   9.9073   7.7046
 VZ1  C18  C  CR6   0   0.127   -7.3950   9.4645   6.8471
 VZ1  C19  C  CR16  0  -0.384   -6.9370   9.2236   8.1432
 VZ1  S22  S  S     0   1.353   -3.0770   6.7169  13.9428
 VZ1  O23  O  OS    0  -0.646   -3.3406   6.9594  15.3510
 VZ1  O24  O  OS    0  -0.648   -1.9698   7.3998  13.2991
 VZ1  O26  O  OS    0  -0.669   -5.0444  -0.8010  15.3263
 VZ1  O27  O  OS    0  -0.653   -6.7118   0.6552  16.4816
 VZ1  N28  N  NC2   0  -0.887   -6.8871   0.1206  13.9458
 VZ1  H1   H  HCR6  0   0.256   -9.8312   9.7512   9.8256
 VZ1  H2   H  HCR6  0   0.236   -9.0742   9.9940   5.6268
 VZ1  H3   H  HCH3  0   0.246   -5.7052  10.1797   5.7266
 VZ1  H4   H  HCH3  0   0.243   -5.8694   8.4328   5.7282
 VZ1  H5   H  HCH3  0   0.242   -6.9463   9.4171   4.7387
 VZ1  H6   H  HCH3  0   0.248  -11.5904   9.4089   7.0246
 VZ1  H7   H  HCH3  0   0.243  -11.5650  10.5197   8.3888
 VZ1  H8   H  HCH3  0   0.244  -11.1517  11.0889   6.7712
 VZ1  H9   H  HCR6  0   0.290   -3.8723   0.7488  13.3315
 VZ1  H10  H  HCR6  0   0.290   -2.5850   2.7256  12.7106
 VZ1  H11  H  HCR6  0   0.295   -4.7239   5.0347  15.6487
 VZ1  H12  H  HCR6  0   0.289   -6.0225   3.0770  16.2338
 VZ1  H13  H  HNC1  0   0.438   -2.1371   4.9259  12.9509
 VZ1  H14  H  HCH2  0   0.306   -5.3422   6.3433  13.3932
 VZ1  H15  H  HCH2  0   0.316   -4.3575   6.7833  11.9831
 VZ1  H16  H  HCH2  0   0.269   -4.2366   9.1591  12.8448
 VZ1  H17  H  HCH2  0   0.282   -5.2233   8.7037  14.2250
 VZ1  H18  H  HNH1  0   0.406   -7.1023   8.5734  12.9170
 VZ1  H19  H  HNH1  0   0.409   -8.2349   9.1131  11.1977
 VZ1  H20  H  HCR6  0   0.266   -5.9026   8.9583   8.2945
 VZ1  H21  H  HNC2  0   0.419   -7.2938  -0.8106  13.9304
 VZ1  H22  H  HNC2  0   0.415   -7.6171   0.8207  13.8610
 VZ1  S25  S  S     0   1.362   -5.9433   0.3442  15.2829

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
 VZ1  C20  C18  single    1.502  0.020  1.502
 VZ1  C17  C18  aromatic  1.387  0.020  1.387
 VZ1  C17  C16  aromatic  1.395  0.020  1.395
 VZ1  C18  C19  aromatic  1.396  0.020  1.396
 VZ1  C21  C16  single    1.501  0.020  1.501
 VZ1  C16  C15  aromatic  1.385  0.020  1.385
 VZ1  C19  C14  aromatic  1.392  0.020  1.392
 VZ1  C15  C14  aromatic  1.400  0.020  1.400
 VZ1  C14  N13  single    1.395  0.020  1.395
 VZ1  N13  C11  single    1.369  0.020  1.369
 VZ1  C11  O12  double    1.222  0.020  1.222
 VZ1  C11  N10  single    1.360  0.020  1.360
 VZ1  N10  C09  single    1.437  0.020  1.437
 VZ1  C08  C09  single    1.532  0.020  1.532
 VZ1  C08  S22  single    1.786  0.020  1.786
 VZ1  O24  S22  double    1.451  0.020  1.451
 VZ1  S22  O23  double    1.453  0.020  1.453
 VZ1  S22  N07  single    1.662  0.020  1.662
 VZ1  N07  C04  single    1.393  0.020  1.393
 VZ1  C04  C05  aromatic  1.395  0.020  1.395
 VZ1  C04  C03  aromatic  1.400  0.020  1.400
 VZ1  C05  C06  aromatic  1.386  0.020  1.386
 VZ1  C03  C02  aromatic  1.377  0.020  1.377
 VZ1  C06  C01  aromatic  1.384  0.020  1.384
 VZ1  C02  C01  aromatic  1.391  0.020  1.391
 VZ1  C01  S25  single    1.762  0.020  1.762
 VZ1  N28  S25  single    1.652  0.020  1.652
 VZ1  O27  S25  double    1.457  0.020  1.457
 VZ1  S25  O26  double    1.456  0.020  1.456
 VZ1  C15  H1   single    0.930  0.020  1.080
 VZ1  C17  H2   single    0.930  0.020  1.080
 VZ1  C20  H3   single    0.970  0.020  1.090
 VZ1  C20  H4   single    0.970  0.020  1.090
 VZ1  C20  H5   single    0.970  0.020  1.090
 VZ1  C21  H6   single    0.970  0.020  1.090
 VZ1  C21  H7   single    0.970  0.020  1.090
 VZ1  C21  H8   single    0.970  0.020  1.090
 VZ1  C02  H9   single    0.930  0.020  1.080
 VZ1  C03  H10  single    0.930  0.020  1.080
 VZ1  C05  H11  single    0.930  0.020  1.080
 VZ1  C06  H12  single    0.930  0.020  1.080
 VZ1  N07  H13  single    0.890  0.020  1.040
 VZ1  C08  H14  single    0.970  0.020  1.090
 VZ1  C08  H15  single    0.970  0.020  1.090
 VZ1  C09  H16  single    0.970  0.020  1.090
 VZ1  C09  H17  single    0.970  0.020  1.090
 VZ1  N10  H18  single    0.860  0.020  1.020
 VZ1  N13  H19  single    0.860  0.020  1.020
 VZ1  C19  H20  single    0.930  0.020  1.080
 VZ1  N28  H21  single    0.890  0.020  1.040
 VZ1  N28  H22  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
 VZ1  H1   C15  C16  119.37  3.000
 VZ1  H1   C15  C14  119.35  3.000
 VZ1  C16  C15  C14  121.28  3.000
 VZ1  H2   C17  C18  119.65  3.000
 VZ1  H2   C17  C16  119.56  3.000
 VZ1  C18  C17  C16  120.79  3.000
 VZ1  H5   C20  H4   107.93  3.000
 VZ1  H5   C20  H3   107.64  3.000
 VZ1  H4   C20  H3   107.05  3.000
 VZ1  H5   C20  C18  111.61  3.000
 VZ1  H4   C20  C18  111.42  3.000
 VZ1  H3   C20  C18  110.98  3.000
 VZ1  H8   C21  H7   108.04  3.000
 VZ1  H8   C21  H6   107.05  3.000
 VZ1  H7   C21  H6   107.54  3.000
 VZ1  H8   C21  C16  111.31  3.000
 VZ1  H7   C21  C16  111.72  3.000
 VZ1  H6   C21  C16  110.96  3.000
 VZ1  S25  C01  C06  120.45  3.000
 VZ1  S25  C01  C02  119.10  3.000
 VZ1  C06  C01  C02  120.43  3.000
 VZ1  H9   C02  C03  119.31  3.000
 VZ1  H9   C02  C01  121.15  3.000
 VZ1  C03  C02  C01  119.54  3.000
 VZ1  H10  C03  C04  119.92  3.000
 VZ1  H10  C03  C02  119.45  3.000
 VZ1  C04  C03  C02  120.62  3.000
 VZ1  N07  C04  C05  123.67  3.000
 VZ1  C05  C04  C03  119.36  3.000
 VZ1  N07  C04  C03  116.97  3.000
 VZ1  H11  C05  C06  118.40  3.000
 VZ1  H11  C05  C04  121.72  3.000
 VZ1  C06  C05  C04  119.87  3.000
 VZ1  H12  C06  C05  118.88  3.000
 VZ1  H12  C06  C01  120.94  3.000
 VZ1  C05  C06  C01  120.18  3.000
 VZ1  H13  N07  S22  112.47  3.000
 VZ1  H13  N07  C04  115.98  3.000
 VZ1  S22  N07  C04  127.09  3.000
 VZ1  H15  C08  H14  108.89  3.000
 VZ1  H15  C08  S22  106.52  3.000
 VZ1  H14  C08  S22  107.80  3.000
 VZ1  H15  C08  C09  111.57  3.000
 VZ1  H14  C08  C09  110.86  3.000
 VZ1  S22  C08  C09  111.02  3.000
 VZ1  H17  C09  H16  107.57  3.000
 VZ1  H17  C09  N10  107.68  3.000
 VZ1  H16  C09  N10  109.86  3.000
 VZ1  H17  C09  C08  110.02  3.000
 VZ1  H16  C09  C08  110.28  3.000
 VZ1  N10  C09  C08  111.33  3.000
 VZ1  H18  N10  C11  120.17  3.000
 VZ1  H18  N10  C09  117.06  3.000
 VZ1  C11  N10  C09  121.49  3.000
 VZ1  N13  C11  O12  124.36  3.000
 VZ1  O12  C11  N10  122.24  3.000
 VZ1  N13  C11  N10  113.39  3.000
 VZ1  H19  N13  C14  114.43  3.000
 VZ1  H19  N13  C11  116.65  3.000
 VZ1  C14  N13  C11  128.73  3.000
 VZ1  C19  C14  N13  124.68  3.000
 VZ1  N13  C14  C15  116.18  3.000
 VZ1  C19  C14  C15  119.13  3.000
 VZ1  C21  C16  C17  120.44  3.000
 VZ1  C21  C16  C15  120.72  3.000
 VZ1  C17  C16  C15  118.83  3.000
 VZ1  C19  C18  C20  119.27  3.000
 VZ1  C19  C18  C17  119.89  3.000
 VZ1  C20  C18  C17  120.83  3.000
 VZ1  H20  C19  C18  119.18  3.000
 VZ1  H20  C19  C14  120.74  3.000
 VZ1  C18  C19  C14  120.08  3.000
 VZ1  O24  S22  O23  119.32  3.000
 VZ1  O23  S22  C08  108.54  3.000
 VZ1  O24  S22  C08  109.27  3.000
 VZ1  O23  S22  N07  108.70  3.000
 VZ1  O24  S22  N07  104.83  3.000
 VZ1  C08  S22  N07  105.28  3.000
 VZ1  H22  N28  H21  110.06  3.000
 VZ1  H22  N28  S25  112.66  3.000
 VZ1  H21  N28  S25  111.41  3.000
 VZ1  N28  S25  O27  113.16  3.000
 VZ1  O27  S25  O26  117.95  3.000
 VZ1  N28  S25  O26  105.68  3.000
 VZ1  O26  S25  C01  109.50  3.000
 VZ1  O27  S25  C01  108.08  3.000
 VZ1  N28  S25  C01  101.14  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
 VZ1  CONST_01  C18  C17  C16  C15     0.00   0.0  0
 VZ1  CONST_02  C18  C19  C14  C15     0.00   0.0  0
 VZ1  CONST_03  C14  C19  C18  C17     0.00   0.0  0
 VZ1  CONST_04  C14  C15  C16  C17     0.00   0.0  0
 VZ1  CONST_05  C04  C05  C06  C01     0.00   0.0  0
 VZ1  CONST_06  C04  C03  C02  C01     0.00   0.0  0
 VZ1  CONST_07  C05  C04  C03  C02     0.00   0.0  0
 VZ1  CONST_08  C05  C06  C01  C02     0.00   0.0  0
 VZ1  CONST_09  C06  C05  C04  C03     0.00   0.0  0
 VZ1  CONST_10  C06  C01  C02  C03     0.00   0.0  0
 VZ1  CONST_11  C19  C18  C17  C16     0.00   0.0  0
 VZ1  CONST_12  C19  C14  C15  C16     0.00   0.0  0
 VZ1  CONST_13  C16  C17  C18  C20   180.00   0.0  0
 VZ1  CONST_14  C14  C19  C18  C20   180.00   0.0  0
 VZ1  CONST_15  C18  C17  C16  C21   180.00   0.0  0
 VZ1  CONST_16  C14  C15  C16  C21   180.00   0.0  0
 VZ1  CONST_17  N07  C04  C03  C02   180.00   0.0  0
 VZ1  CONST_18  S25  C01  C02  C03   180.00   0.0  0
 VZ1  CONST_19  S25  C01  C06  C05   180.00   0.0  0
 VZ1  CONST_20  N07  C04  C05  C06   180.00   0.0  0
 VZ1  CONST_21  C18  C19  C14  N13   180.00   0.0  0
 VZ1  CONST_22  C16  C15  C14  N13   180.00   0.0  0
 VZ1  CONST_23  H2   C17  C16  C15   180.00   0.0  0
 VZ1  CONST_24  H20  C19  C14  C15   180.00   0.0  0
 VZ1  CONST_25  H1   C15  C16  C17   180.00   0.0  0
 VZ1  CONST_26  H11  C05  C06  C01   180.00   0.0  0
 VZ1  CONST_27  H10  C03  C02  C01   180.00   0.0  0
 VZ1  CONST_28  H12  C06  C01  C02   180.00   0.0  0
 VZ1  CONST_29  H9   C02  C03  C04   180.00   0.0  0
 VZ1  CONST_30  C11  N13  C14  C15   180.00   0.0  0
 VZ1  CONST_33  C19  C14  N13  C11     0.00   0.0  0
 VZ1  CONST_34  H19  N13  C14  C15     0.00   0.0  0
 VZ1  CONST_35  H13  N07  C04  C03     0.00   0.0  0
 VZ1  CONST_36  C14  N13  C11  O12     0.00   0.0  0
 VZ1  CONST_37  C14  N13  C11  N10   180.00   0.0  0
 VZ1  CONST_38  O12  C11  N10  C09     0.00   0.0  0
 VZ1  CONST_39  N13  C11  N10  C09   180.00   0.0  0
 VZ1  CONST_40  H18  N10  C11  O12   180.00   0.0  0
 VZ1  Var_01    N28  S25  C01  C02   -71.06  30.0  2
 VZ1  Var_02    H6   C21  C16  C15  -106.16  30.0  2
 VZ1  Var_03    H3   C20  C18  C17   110.15  30.0  2
 VZ1  Var_04    C08  S22  N07  C04   -61.95  30.0  2
 VZ1  Var_05    H21  N28  S25  C01   164.49  30.0  3
 VZ1  Var_06    C09  C08  S22  N07   177.63  30.0  1
 VZ1  Var_07    C11  N10  C09  C08   -78.68  30.0  1
 VZ1  Var_08    S22  C08  C09  N10  -179.95  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
 VZ1  plan-1  C15  0.020
 VZ1  plan-1  C17  0.020
 VZ1  plan-1  C20  0.020
 VZ1  plan-1  C21  0.020
 VZ1  plan-1  N13  0.020
 VZ1  plan-1  C14  0.020
 VZ1  plan-1  C16  0.020
 VZ1  plan-1  C18  0.020
 VZ1  plan-1  C19  0.020
 VZ1  plan-1  H1   0.020
 VZ1  plan-1  H2   0.020
 VZ1  plan-1  H20  0.020
 VZ1  plan-2  C01  0.020
 VZ1  plan-2  C02  0.020
 VZ1  plan-2  C03  0.020
 VZ1  plan-2  C04  0.020
 VZ1  plan-2  C05  0.020
 VZ1  plan-2  C06  0.020
 VZ1  plan-2  N07  0.020
 VZ1  plan-2  H9   0.020
 VZ1  plan-2  H10  0.020
 VZ1  plan-2  H11  0.020
 VZ1  plan-2  H12  0.020
 VZ1  plan-2  S25  0.020
 VZ1  plan-3  C09  0.020
 VZ1  plan-3  N10  0.020
 VZ1  plan-3  C11  0.020
 VZ1  plan-3  O12  0.020
 VZ1  plan-3  N13  0.020
 VZ1  plan-3  C14  0.020
 VZ1  plan-3  H18  0.020
 VZ1  plan-3  H19  0.020
 VZ1  plan-4  C04  0.020
 VZ1  plan-4  N07  0.020
 VZ1  plan-4  S22  0.020
 VZ1  plan-4  H13  0.020

