# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 07:21:02 2021
#   Inital geometry file: a 81 line input string
#   Ligand name: 4-amino-N-phenylbenzene-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc(cc1)[S](=O)(=O)Nc2ccccc2
#
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
 VVM  VVM  4-amino-N-phenylbenzene-1-sulfonamide  ligand  29  17  .  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_VVM
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
 VVM  N1   N  NH2   0  -0.853  3.6996  18.2989  -27.7513
 VVM  C4   C  CR6   0  -0.242  5.4227  15.1307  -29.8105
 VVM  C5   C  CR16  0  -0.229  4.9799  14.9532  -28.5014
 VVM  C6   C  CR16  0  -0.320  4.4241  16.0085  -27.8126
 VVM  C7   C  CR6   0   0.254  3.9760  13.8363  -32.3457
 VVM  C8   C  CR16  0  -0.249  4.4336  14.0839  -33.6353
 VVM  C10  C  CR16  0  -0.253  2.4488  15.3739  -34.0842
 VVM  C1   C  CR6   0   0.350  4.2858  17.2709  -28.4169
 VVM  C2   C  CR16  0  -0.320  4.7342  17.4290  -29.7396
 VVM  C3   C  CR16  0  -0.206  5.2911  16.3729  -30.4274
 VVM  O1   O  OS    0  -0.649  6.9228  14.2682  -31.7605
 VVM  O2   O  OS    0  -0.660  6.5502  12.7673  -29.7728
 VVM  N2   N  NC1   0  -0.795  4.7540  13.0376  -31.4653
 VVM  C9   C  CR16  0  -0.259  3.6713  14.8593  -34.4968
 VVM  C11  C  CR16  0  -0.254  1.9898  15.1148  -32.7998
 VVM  C12  C  CR16  0  -0.265  2.7564  14.3581  -31.9264
 VVM  H1   H  HNH2  0   0.394  3.6289  18.2395  -26.7495
 VVM  H2   H  HNH2  0   0.394  3.8312  19.2324  -28.1024
 VVM  H3   H  HCR6  0   0.278  5.0766  13.9952  -28.0078
 VVM  H4   H  HCR6  0   0.271  4.0927  15.8629  -26.7921
 VVM  H5   H  HCR6  0   0.264  5.3711  13.6592  -33.9660
 VVM  H6   H  HCR6  0   0.260  1.8544  15.9712  -34.7629
 VVM  H7   H  HCR6  0   0.270  4.6434  18.3932  -30.2243
 VVM  H8   H  HCR6  0   0.277  5.6287  16.5266  -31.4435
 VVM  H9   H  HNC1  0   0.412  4.1949  12.5293  -30.7862
 VVM  H10  H  HCR6  0   0.261  4.0278  15.0498  -35.5007
 VVM  H11  H  HCR6  0   0.261  1.0378  15.5104  -32.4717
 VVM  H12  H  HCR6  0   0.263  2.4065  14.1705  -30.9184
 VVM  S1   S  S     0   1.346  6.0575  13.7676  -30.7064

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
 VVM  C9   C10  aromatic  1.389  0.020  1.389
 VVM  C9   C8   aromatic  1.387  0.020  1.387
 VVM  C10  C11  aromatic  1.388  0.020  1.388
 VVM  C8   C7   aromatic  1.391  0.020  1.391
 VVM  C11  C12  aromatic  1.387  0.020  1.387
 VVM  C7   C12  aromatic  1.391  0.020  1.391
 VVM  C7   N2   single    1.421  0.020  1.421
 VVM  O1   S1   double    1.453  0.020  1.453
 VVM  N2   S1   single    1.676  0.020  1.676
 VVM  S1   C4   single    1.750  0.020  1.750
 VVM  S1   O2   double    1.454  0.020  1.454
 VVM  C3   C4   aromatic  1.393  0.020  1.393
 VVM  C3   C2   aromatic  1.378  0.020  1.378
 VVM  C4   C5   aromatic  1.393  0.020  1.393
 VVM  C2   C1   aromatic  1.406  0.020  1.406
 VVM  C5   C6   aromatic  1.377  0.020  1.377
 VVM  C1   C6   aromatic  1.406  0.020  1.406
 VVM  C1   N1   single    1.358  0.020  1.358
 VVM  N1   H1   single    0.890  0.020  1.040
 VVM  N1   H2   single    0.890  0.020  1.040
 VVM  C5   H3   single    0.930  0.020  1.080
 VVM  C6   H4   single    0.930  0.020  1.080
 VVM  C8   H5   single    0.930  0.020  1.080
 VVM  C10  H6   single    0.930  0.020  1.080
 VVM  C2   H7   single    0.930  0.020  1.080
 VVM  C3   H8   single    0.930  0.020  1.080
 VVM  N2   H9   single    0.890  0.020  1.040
 VVM  C9   H10  single    0.930  0.020  1.080
 VVM  C11  H11  single    0.930  0.020  1.080
 VVM  C12  H12  single    0.930  0.020  1.080

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
 VVM  H2   N1   H1   114.30  3.000
 VVM  H2   N1   C1   118.36  3.000
 VVM  H1   N1   C1   118.28  3.000
 VVM  S1   C4   C3   120.13  3.000
 VVM  C3   C4   C5   119.97  3.000
 VVM  S1   C4   C5   119.80  3.000
 VVM  H3   C5   C6   119.09  3.000
 VVM  H3   C5   C4   120.86  3.000
 VVM  C6   C5   C4   120.04  3.000
 VVM  H4   C6   C1   119.70  3.000
 VVM  H4   C6   C5   119.47  3.000
 VVM  C1   C6   C5   120.83  3.000
 VVM  C12  C7   N2   120.27  3.000
 VVM  N2   C7   C8   119.65  3.000
 VVM  C12  C7   C8   120.08  3.000
 VVM  H5   C8   C9   120.40  3.000
 VVM  H5   C8   C7   119.94  3.000
 VVM  C9   C8   C7   119.65  3.000
 VVM  H6   C10  C11  120.11  3.000
 VVM  H6   C10  C9   120.11  3.000
 VVM  C11  C10  C9   119.78  3.000
 VVM  C2   C1   C6   118.29  3.000
 VVM  C6   C1   N1   120.76  3.000
 VVM  C2   C1   N1   120.92  3.000
 VVM  H7   C2   C3   119.53  3.000
 VVM  H7   C2   C1   119.64  3.000
 VVM  C3   C2   C1   120.83  3.000
 VVM  H8   C3   C2   119.09  3.000
 VVM  H8   C3   C4   120.88  3.000
 VVM  C2   C3   C4   120.04  3.000
 VVM  H9   N2   S1   110.08  3.000
 VVM  H9   N2   C7   113.21  3.000
 VVM  S1   N2   C7   117.50  3.000
 VVM  H10  C9   C10  120.01  3.000
 VVM  H10  C9   C8   119.57  3.000
 VVM  C10  C9   C8   120.41  3.000
 VVM  H11  C11  C12  119.67  3.000
 VVM  H11  C11  C10  120.22  3.000
 VVM  C12  C11  C10  120.12  3.000
 VVM  H12  C12  C11  120.13  3.000
 VVM  H12  C12  C7   119.91  3.000
 VVM  C11  C12  C7   119.96  3.000
 VVM  N2   S1   O2   104.75  3.000
 VVM  O2   S1   O1   120.07  3.000
 VVM  N2   S1   O1   106.55  3.000
 VVM  O2   S1   C4   109.26  3.000
 VVM  N2   S1   C4   106.79  3.000
 VVM  O1   S1   C4   108.60  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
 VVM  CONST_01  C1   C2   C3   C4      0.00   0.0  0
 VVM  CONST_02  C1   C6   C5   C4      0.00   0.0  0
 VVM  CONST_03  C2   C3   C4   C5      0.00   0.0  0
 VVM  CONST_04  C2   C1   C6   C5      0.00   0.0  0
 VVM  CONST_05  C3   C4   C5   C6      0.00   0.0  0
 VVM  CONST_06  C3   C2   C1   C6      0.00   0.0  0
 VVM  CONST_07  C10  C9   C8   C7      0.00   0.0  0
 VVM  CONST_08  C10  C11  C12  C7      0.00   0.0  0
 VVM  CONST_09  C11  C10  C9   C8      0.00   0.0  0
 VVM  CONST_10  C11  C12  C7   C8      0.00   0.0  0
 VVM  CONST_11  C12  C11  C10  C9      0.00   0.0  0
 VVM  CONST_12  C12  C7   C8   C9      0.00   0.0  0
 VVM  CONST_13  C3   C2   C1   N1    180.00   0.0  0
 VVM  CONST_14  C5   C6   C1   N1    180.00   0.0  0
 VVM  CONST_15  S1   C4   C5   C6    180.00   0.0  0
 VVM  CONST_16  S1   C4   C3   C2    180.00   0.0  0
 VVM  CONST_17  C9   C8   C7   N2    180.00   0.0  0
 VVM  CONST_18  C11  C12  C7   N2    180.00   0.0  0
 VVM  CONST_19  H7   C2   C3   C4    180.00   0.0  0
 VVM  CONST_20  H4   C6   C5   C4    180.00   0.0  0
 VVM  CONST_21  H8   C3   C4   C5    180.00   0.0  0
 VVM  CONST_22  H10  C9   C8   C7    180.00   0.0  0
 VVM  CONST_23  H11  C11  C12  C7    180.00   0.0  0
 VVM  CONST_24  H6   C10  C9   C8    180.00   0.0  0
 VVM  CONST_25  H12  C12  C7   C8    180.00   0.0  0
 VVM  CONST_26  H5   C8   C9   C10   180.00   0.0  0
 VVM  CONST_27  H3   C5   C6   C1    180.00   0.0  0
 VVM  Var_01    C7   N2   S1   C4     57.79  30.0  1
 VVM  Var_02    O1   S1   C4   C5   -156.88  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
 VVM  plan-1  N1   0.020
 VVM  plan-1  C4   0.020
 VVM  plan-1  C5   0.020
 VVM  plan-1  C6   0.020
 VVM  plan-1  C1   0.020
 VVM  plan-1  C2   0.020
 VVM  plan-1  C3   0.020
 VVM  plan-1  H3   0.020
 VVM  plan-1  H4   0.020
 VVM  plan-1  H7   0.020
 VVM  plan-1  H8   0.020
 VVM  plan-1  S1   0.020
 VVM  plan-2  C7   0.020
 VVM  plan-2  C8   0.020
 VVM  plan-2  C10  0.020
 VVM  plan-2  N2   0.020
 VVM  plan-2  C9   0.020
 VVM  plan-2  C11  0.020
 VVM  plan-2  C12  0.020
 VVM  plan-2  H5   0.020
 VVM  plan-2  H6   0.020
 VVM  plan-2  H10  0.020
 VVM  plan-2  H11  0.020
 VVM  plan-2  H12  0.020
 VVM  plan-3  N1   0.020
 VVM  plan-3  C1   0.020
 VVM  plan-3  H1   0.020
 VVM  plan-3  H2   0.020
 VVM  plan-4  C7   0.020
 VVM  plan-4  N2   0.020
 VVM  plan-4  H9   0.020
 VVM  plan-4  S1   0.020

