# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 14:53:43 2021
#   Inital geometry file: a 118 line input string
#   Ligand name: 4-[({2-[(phenylcarbamoyl)amino]ethyl}sulfonyl)amino]benzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(N[S](=O)(=O)CCNC(=O)Nc2ccccc2)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
 VYV  VYV  4-[({2-[(phenylcarbamoyl)amino]ethyl}sulfonyl)amino]benzene-1-sulfonamide  ligand  44  26  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_VYV
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
 VYV  C15  C  CR16  0  -0.310   -4.0793  14.4831  10.5429
 VYV  C17  C  CR16  0  -0.276   -2.6283  16.3056  11.1994
 VYV  C01  C  CR6   0  -0.202   -9.9388  11.9450   6.8597
 VYV  C02  C  CR16  0  -0.239   -8.7007  12.1933   7.4355
 VYV  C03  C  CR16  0  -0.268   -7.8869  11.1263   7.7792
 VYV  C04  C  CR6   0   0.285   -8.3216   9.8231   7.5647
 VYV  C05  C  CR16  0  -0.255   -9.5616   9.5869   6.9812
 VYV  C06  C  CR16  0  -0.234  -10.3708  10.6484   6.6154
 VYV  N07  N  NC1   0  -0.825   -7.4777   8.7450   7.9359
 VYV  C08  C  CH2   0  -0.631   -6.5654   9.2633  10.4305
 VYV  C09  C  CH2   0  -0.286   -5.0957   9.1883  10.0209
 VYV  N10  N  NH1   0  -0.677   -4.2972  10.1252  10.7649
 VYV  C11  C  C     0   0.745   -4.2557  11.4406  10.4320
 VYV  O12  O  O     0  -0.510   -4.8223  11.8883   9.4448
 VYV  N13  N  NH1   0  -0.784   -3.5111  12.2034  11.2922
 VYV  C14  C  CR6   0   0.369   -3.2536  13.5729  11.2066
 VYV  C16  C  CR16  0  -0.247   -3.7554  15.8334  10.5426
 VYV  C18  C  CR16  0  -0.246   -1.8154  15.4012  11.8700
 VYV  C19  C  CR16  0  -0.345   -2.1207  14.0505  11.8710
 VYV  O21  O  OS    0  -0.654  -11.9451  12.8512   5.4490
 VYV  O22  O  OS    0  -0.655  -10.1622  14.4673   6.1970
 VYV  N23  N  NC2   0  -0.879  -11.8782  13.6607   7.7939
 VYV  S24  S  S     0   1.329   -7.6066   8.1562   9.5021
 VYV  O25  O  OS    0  -0.642   -8.9681   8.3013   9.9931
 VYV  O26  O  OS    0  -0.662   -6.9996   6.8345   9.4653
 VYV  H1   H  HCR6  0   0.271   -4.9723  14.1543  10.0363
 VYV  H2   H  HCR6  0   0.253   -2.3882  17.3604  11.1924
 VYV  H3   H  HCR6  0   0.290   -8.3548  13.2041   7.6036
 VYV  H4   H  HCR6  0   0.298   -6.9053  11.3130   8.1968
 VYV  H5   H  HCR6  0   0.286   -9.8953   8.5728   6.8051
 VYV  H6   H  HCR6  0   0.291  -11.3298  10.4547   6.1551
 VYV  H7   H  HNC1  0   0.427   -7.4768   7.9677   7.2809
 VYV  H8   H  HCH2  0   0.307   -6.9749  10.2669  10.3101
 VYV  H9   H  HCH2  0   0.327   -6.7022   8.9701  11.4739
 VYV  H10  H  HCH2  0   0.282   -4.7074   8.1911  10.2179
 VYV  H11  H  HCH2  0   0.267   -4.9868   9.3782   8.9542
 VYV  H12  H  HNH1  0   0.406   -3.9257   9.8165  11.6487
 VYV  H13  H  HNH1  0   0.409   -2.9745  11.7133  11.9917
 VYV  H14  H  HCR6  0   0.256   -4.4066  16.5241  10.0221
 VYV  H15  H  HCR6  0   0.258   -0.9315  15.7443  12.3919
 VYV  H16  H  HCR6  0   0.266   -1.4741  13.3555  12.3943
 VYV  H17  H  HNC2  0   0.419  -12.4976  12.9155   8.0916
 VYV  H18  H  HNC2  0   0.418  -11.3277  14.0162   8.5669
 VYV  S20  S  S     0   1.367  -10.9999  13.3084   6.4528

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
 VYV  O22  S20  double    1.453  0.020  1.453
 VYV  N23  S20  single    1.641  0.020  1.641
 VYV  S20  C01  single    1.775  0.020  1.775
 VYV  S20  O21  double    1.453  0.020  1.453
 VYV  C02  C01  aromatic  1.388  0.020  1.388
 VYV  C02  C03  aromatic  1.385  0.020  1.385
 VYV  C01  C06  aromatic  1.388  0.020  1.388
 VYV  C03  C04  aromatic  1.390  0.020  1.390
 VYV  C06  C05  aromatic  1.384  0.020  1.384
 VYV  C04  C05  aromatic  1.391  0.020  1.391
 VYV  C04  N07  single    1.419  0.020  1.419
 VYV  N07  S24  single    1.678  0.020  1.678
 VYV  O26  S24  double    1.455  0.020  1.455
 VYV  S24  O25  double    1.455  0.020  1.455
 VYV  S24  C08  single    1.781  0.020  1.781
 VYV  C09  C08  single    1.527  0.020  1.527
 VYV  C09  N10  single    1.438  0.020  1.438
 VYV  O12  C11  double    1.223  0.020  1.223
 VYV  C11  N10  single    1.358  0.020  1.358
 VYV  C11  N13  single    1.370  0.020  1.370
 VYV  C15  C16  aromatic  1.389  0.020  1.389
 VYV  C15  C14  aromatic  1.397  0.020  1.397
 VYV  N13  C14  single    1.396  0.020  1.396
 VYV  C16  C17  aromatic  1.387  0.020  1.387
 VYV  C14  C19  aromatic  1.397  0.020  1.397
 VYV  C17  C18  aromatic  1.389  0.020  1.389
 VYV  C19  C18  aromatic  1.385  0.020  1.385
 VYV  C15  H1   single    0.930  0.020  1.080
 VYV  C17  H2   single    0.930  0.020  1.080
 VYV  C02  H3   single    0.930  0.020  1.080
 VYV  C03  H4   single    0.930  0.020  1.080
 VYV  C05  H5   single    0.930  0.020  1.080
 VYV  C06  H6   single    0.930  0.020  1.080
 VYV  N07  H7   single    0.890  0.020  1.040
 VYV  C08  H8   single    0.970  0.020  1.090
 VYV  C08  H9   single    0.970  0.020  1.090
 VYV  C09  H10  single    0.970  0.020  1.090
 VYV  C09  H11  single    0.970  0.020  1.090
 VYV  N10  H12  single    0.860  0.020  1.020
 VYV  N13  H13  single    0.860  0.020  1.020
 VYV  C16  H14  single    0.930  0.020  1.080
 VYV  C18  H15  single    0.930  0.020  1.080
 VYV  C19  H16  single    0.930  0.020  1.080
 VYV  N23  H17  single    0.890  0.020  1.040
 VYV  N23  H18  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
 VYV  H1   C15  C16  119.32  3.000
 VYV  H1   C15  C14  120.95  3.000
 VYV  C16  C15  C14  119.73  3.000
 VYV  H2   C17  C18  120.55  3.000
 VYV  H2   C17  C16  120.60  3.000
 VYV  C18  C17  C16  118.85  3.000
 VYV  S20  C01  C06  119.41  3.000
 VYV  C06  C01  C02  121.18  3.000
 VYV  S20  C01  C02  119.41  3.000
 VYV  H3   C02  C03  119.57  3.000
 VYV  H3   C02  C01  121.13  3.000
 VYV  C03  C02  C01  119.29  3.000
 VYV  H4   C03  C04  120.30  3.000
 VYV  H4   C03  C02  119.69  3.000
 VYV  C04  C03  C02  120.00  3.000
 VYV  N07  C04  C05  120.74  3.000
 VYV  N07  C04  C03  119.08  3.000
 VYV  C05  C04  C03  120.18  3.000
 VYV  H5   C05  C06  119.70  3.000
 VYV  H5   C05  C04  120.17  3.000
 VYV  C06  C05  C04  120.13  3.000
 VYV  H6   C06  C05  119.59  3.000
 VYV  H6   C06  C01  121.21  3.000
 VYV  C05  C06  C01  119.20  3.000
 VYV  H7   N07  S24  109.46  3.000
 VYV  H7   N07  C04  114.40  3.000
 VYV  S24  N07  C04  117.72  3.000
 VYV  H9   C08  H8   107.78  3.000
 VYV  H9   C08  S24  104.94  3.000
 VYV  H8   C08  S24  107.16  3.000
 VYV  H9   C08  C09  111.31  3.000
 VYV  H8   C08  C09  112.14  3.000
 VYV  S24  C08  C09  113.09  3.000
 VYV  H11  C09  H10  107.55  3.000
 VYV  H11  C09  N10  109.73  3.000
 VYV  H10  C09  N10  107.77  3.000
 VYV  H11  C09  C08  110.50  3.000
 VYV  H10  C09  C08  109.86  3.000
 VYV  N10  C09  C08  111.31  3.000
 VYV  H12  N10  C11  120.06  3.000
 VYV  H12  N10  C09  117.32  3.000
 VYV  C11  N10  C09  121.42  3.000
 VYV  N13  C11  O12  123.70  3.000
 VYV  N13  C11  N10  113.72  3.000
 VYV  O12  C11  N10  122.58  3.000
 VYV  H13  N13  C14  114.90  3.000
 VYV  H13  N13  C11  117.00  3.000
 VYV  C14  N13  C11  127.45  3.000
 VYV  C19  C14  N13  117.10  3.000
 VYV  C19  C14  C15  118.85  3.000
 VYV  N13  C14  C15  124.01  3.000
 VYV  H14  C16  C17  119.94  3.000
 VYV  H14  C16  C15  118.70  3.000
 VYV  C17  C16  C15  121.36  3.000
 VYV  H15  C18  C19  119.27  3.000
 VYV  H15  C18  C17  120.30  3.000
 VYV  C19  C18  C17  120.43  3.000
 VYV  H16  C19  C18  119.62  3.000
 VYV  H16  C19  C14  119.61  3.000
 VYV  C18  C19  C14  120.78  3.000
 VYV  H18  N23  H17  111.46  3.000
 VYV  H18  N23  S20  114.07  3.000
 VYV  H17  N23  S20  114.15  3.000
 VYV  O26  S24  O25  119.32  3.000
 VYV  O25  S24  C08  108.02  3.000
 VYV  O26  S24  C08  109.51  3.000
 VYV  C08  S24  N07  102.91  3.000
 VYV  O25  S24  N07  110.61  3.000
 VYV  O26  S24  N07  105.25  3.000
 VYV  N23  S20  O22  106.34  3.000
 VYV  N23  S20  O21  106.50  3.000
 VYV  O22  S20  O21  120.31  3.000
 VYV  O21  S20  C01  107.79  3.000
 VYV  N23  S20  C01  107.30  3.000
 VYV  O22  S20  C01  107.96  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
 VYV  CONST_01  C18  C17  C16  C15    0.00   0.0  0
 VYV  CONST_02  C18  C19  C14  C15    0.00   0.0  0
 VYV  CONST_03  C14  C15  C16  C17    0.00   0.0  0
 VYV  CONST_04  C14  C19  C18  C17    0.00   0.0  0
 VYV  CONST_05  C04  C03  C02  C01    0.00   0.0  0
 VYV  CONST_06  C04  C05  C06  C01    0.00   0.0  0
 VYV  CONST_07  C05  C06  C01  C02    0.00   0.0  0
 VYV  CONST_08  C05  C04  C03  C02    0.00   0.0  0
 VYV  CONST_09  C06  C01  C02  C03    0.00   0.0  0
 VYV  CONST_10  C06  C05  C04  C03    0.00   0.0  0
 VYV  CONST_11  C19  C14  C15  C16    0.00   0.0  0
 VYV  CONST_12  C19  C18  C17  C16    0.00   0.0  0
 VYV  CONST_13  N07  C04  C03  C02  180.00   0.0  0
 VYV  CONST_14  S20  C01  C02  C03  180.00   0.0  0
 VYV  CONST_15  S20  C01  C06  C05  180.00   0.0  0
 VYV  CONST_16  N07  C04  C05  C06  180.00   0.0  0
 VYV  CONST_17  C16  C15  C14  N13  180.00   0.0  0
 VYV  CONST_18  C18  C19  C14  N13  180.00   0.0  0
 VYV  CONST_19  H2   C17  C16  C15  180.00   0.0  0
 VYV  CONST_20  H16  C19  C14  C15  180.00   0.0  0
 VYV  CONST_21  H1   C15  C16  C17  180.00   0.0  0
 VYV  CONST_22  H4   C03  C02  C01  180.00   0.0  0
 VYV  CONST_23  H5   C05  C06  C01  180.00   0.0  0
 VYV  CONST_24  H6   C06  C01  C02  180.00   0.0  0
 VYV  CONST_25  H3   C02  C03  C04  180.00   0.0  0
 VYV  CONST_26  H14  C16  C15  C14  180.00   0.0  0
 VYV  CONST_27  H15  C18  C19  C14  180.00   0.0  0
 VYV  CONST_34  C14  N13  C11  O12    0.00   0.0  0
 VYV  CONST_35  C14  N13  C11  N10  180.00   0.0  0
 VYV  CONST_36  O12  C11  N10  C09    0.00   0.0  0
 VYV  CONST_37  N13  C11  N10  C09  180.00   0.0  0
 VYV  CONST_38  H12  N10  C11  O12  180.00   0.0  0
 VYV  Var_01    O22  S20  C01  C02   27.43  30.0  3
 VYV  Var_02    O26  S24  N07  C04  161.45  30.0  3
 VYV  Var_03    H17  N23  S20  C01  -63.53  30.0  3
 VYV  Var_04    C09  C08  S24  N07  -63.89  30.0  3
 VYV  Var_05    C11  N10  C09  C08  -79.72  30.0  3
 VYV  Var_06    S24  C08  C09  N10  178.24  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
 VYV  plan-1  C15  0.020
 VYV  plan-1  C17  0.020
 VYV  plan-1  N13  0.020
 VYV  plan-1  C14  0.020
 VYV  plan-1  C16  0.020
 VYV  plan-1  C18  0.020
 VYV  plan-1  C19  0.020
 VYV  plan-1  H1   0.020
 VYV  plan-1  H2   0.020
 VYV  plan-1  H14  0.020
 VYV  plan-1  H15  0.020
 VYV  plan-1  H16  0.020
 VYV  plan-2  C01  0.020
 VYV  plan-2  C02  0.020
 VYV  plan-2  C03  0.020
 VYV  plan-2  C04  0.020
 VYV  plan-2  C05  0.020
 VYV  plan-2  C06  0.020
 VYV  plan-2  N07  0.020
 VYV  plan-2  H3   0.020
 VYV  plan-2  H4   0.020
 VYV  plan-2  H5   0.020
 VYV  plan-2  H6   0.020
 VYV  plan-2  S20  0.020
 VYV  plan-3  C09  0.020
 VYV  plan-3  N10  0.020
 VYV  plan-3  C11  0.020
 VYV  plan-3  O12  0.020
 VYV  plan-3  N13  0.020
 VYV  plan-3  C14  0.020
 VYV  plan-3  H12  0.020
 VYV  plan-3  H13  0.020
 VYV  plan-4  C04  0.020
 VYV  plan-4  N07  0.020
 VYV  plan-4  S24  0.020
 VYV  plan-4  H7   0.020

