# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 04:15:24 2020
#   Inital geometry file: a 128 line input string
#   Ligand name: N-{2,4-difluoro-3-[methyl(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC[S](=O)(=O)Nc1ccc(F)c(N(C)c2ccc3N=CN(C)C(=O)c3c2)c1F
#
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
 2VX  2VX  N-{2,4-difluoro-3-[methyl(3-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]phenyl}propane-1-sulfonamide  ligand  49  29  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_2VX
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
 2VX  N1   N  NT    0  -0.562  -0.5646  -1.2933   1.1828
 2VX  C2   C  CR6   0  -0.141   0.6009  -0.7082   1.6938
 2VX  C3   C  CR6   0   0.600   1.4136   0.1105   0.9187
 2VX  C4   C  CR6   0   0.094   2.5781   0.6921   1.4018
 2VX  C5   C  CR16  0  -0.249   2.9514   0.4171   2.7127
 2VX  C6   C  CR16  0  -0.444   2.1886  -0.4195   3.5095
 2VX  C7   C  CR6   0   0.560   1.0261  -0.9564   2.9936
 2VX  F8   F  F     0  -0.291   0.2701  -1.7451   3.7570
 2VX  F9   F  F     0  -0.285   1.0438   0.3540  -0.3387
 2VX  N10  N  NC1   0  -0.806   3.3602   1.5413   0.5901
 2VX  S11  S  S     0   1.335   4.7542   0.9511  -0.1098
 2VX  C12  C  CH2   0  -0.603   4.2394  -0.2319  -1.3485
 2VX  C13  C  CH3   0  -0.662   4.9582  -1.8550  -3.1109
 2VX  C14  C  CH2   0  -0.437   5.4312  -0.8657  -2.0541
 2VX  C15  C  CR6   0   0.397  -1.6357  -0.5057   0.8090
 2VX  C16  C  CR16  0  -0.303  -1.7567   0.8183   1.2903
 2VX  C17  C  CR16  0  -0.302  -2.8252   1.6061   0.9469
 2VX  C18  C  CR66  0   0.206  -3.8393   1.1193   0.1094
 2VX  C19  C  CR66  0  -0.061  -3.7280  -0.1919  -0.3604
 2VX  C20  C  CR16  0  -0.412  -2.6384  -0.9956  -0.0178
 2VX  N21  N  N     0  -0.455  -4.8987   1.9306  -0.2188
 2VX  C22  C  CR16  0   0.130  -5.7948   1.4379  -0.9880
 2VX  N23  N  NR6   0  -0.512  -5.7863   0.1756  -1.5079
 2VX  C24  C  CR6   0   0.585  -4.7696  -0.7185  -1.2357
 2VX  C25  C  CH3   0  -0.516  -6.8665  -0.2615  -2.3789
 2VX  O26  O  O     0  -0.467  -4.7798  -1.8425  -1.7093
 2VX  O27  O  OS    0  -0.662   5.3737   2.0877  -0.7704
 2VX  O28  O  OS    0  -0.655   5.4766   0.2407   0.9321
 2VX  C29  C  CH3   0  -0.553  -0.4893  -2.6778   0.7578
 2VX  H1   H  HCR6  0   0.293   3.8458   0.8723   3.1128
 2VX  H2   H  HCR6  0   0.296   2.4801  -0.6309   4.5291
 2VX  H3   H  HNC1  0   0.425   2.8543   2.1787  -0.0162
 2VX  H4   H  HCH2  0   0.291   3.6405  -0.9873  -0.8364
 2VX  H5   H  HCH2  0   0.300   3.5986   0.3068  -2.0482
 2VX  H6   H  HCH3  0   0.243   5.8096  -2.3140  -3.6121
 2VX  H7   H  HCH3  0   0.229   4.3607  -2.6527  -2.6681
 2VX  H8   H  HCH3  0   0.230   4.3486  -1.3630  -3.8697
 2VX  H9   H  HCH2  0   0.249   6.0400  -0.0905  -2.5221
 2VX  H10  H  HCH2  0   0.249   6.0621  -1.3773  -1.3257
 2VX  H11  H  HCR6  0   0.277  -1.0068   1.2280   1.9543
 2VX  H12  H  HCR6  0   0.267  -2.8995   2.6160   1.3287
 2VX  H13  H  HCR6  0   0.277  -2.5955  -1.9996  -0.4147
 2VX  H14  H  HCR6  0   0.288  -6.6458   2.0460  -1.2712
 2VX  H15  H  HCH3  0   0.260  -7.5852   0.5458  -2.4833
 2VX  H16  H  HCH3  0   0.263  -6.4842  -0.5182  -3.3643
 2VX  H17  H  HCH3  0   0.263  -7.3719  -1.1280  -1.9582
 2VX  H18  H  HCH3  0   0.245  -0.3888  -2.7725  -0.3273
 2VX  H19  H  HCH3  0   0.271   0.3766  -3.1478   1.2159
 2VX  H20  H  HCH3  0   0.253  -1.3755  -3.2303   1.0726

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
 2VX  C12  C14  single    1.523  0.020  1.523
 2VX  C12  S11  single    1.789  0.020  1.789
 2VX  O28  S11  double    1.453  0.020  1.453
 2VX  C14  C13  single    1.523  0.020  1.523
 2VX  S11  N10  single    1.668  0.020  1.668
 2VX  S11  O27  double    1.453  0.020  1.453
 2VX  N10  C4   single    1.411  0.020  1.411
 2VX  F9   C3   single    1.333  0.020  1.333
 2VX  C4   C3   aromatic  1.388  0.020  1.388
 2VX  C4   C5   aromatic  1.391  0.020  1.391
 2VX  C3   C2   aromatic  1.390  0.020  1.390
 2VX  C5   C6   aromatic  1.384  0.020  1.384
 2VX  C29  N1   single    1.450  0.020  1.450
 2VX  C2   N1   single    1.401  0.020  1.401
 2VX  C2   C7   aromatic  1.390  0.020  1.390
 2VX  N1   C15  single    1.381  0.020  1.381
 2VX  C15  C16  aromatic  1.414  0.020  1.414
 2VX  C15  C20  aromatic  1.389  0.020  1.389
 2VX  C16  C17  aromatic  1.371  0.020  1.371
 2VX  C6   C7   aromatic  1.381  0.020  1.381
 2VX  C20  C19  aromatic  1.397  0.020  1.397
 2VX  C7   F8   single    1.333  0.020  1.333
 2VX  C17  C18  aromatic  1.402  0.020  1.402
 2VX  C19  C18  aromatic  1.397  0.020  1.397
 2VX  C19  C24  single    1.459  0.020  1.459
 2VX  C18  N21  single    1.374  0.020  1.374
 2VX  O26  C24  double    1.220  0.020  1.220
 2VX  C24  N23  single    1.381  0.020  1.381
 2VX  N21  C22  double    1.280  0.020  1.280
 2VX  N23  C22  single    1.365  0.020  1.365
 2VX  N23  C25  single    1.455  0.020  1.455
 2VX  C5   H1   single    0.930  0.020  1.080
 2VX  C6   H2   single    0.930  0.020  1.080
 2VX  N10  H3   single    0.890  0.020  1.040
 2VX  C12  H4   single    0.970  0.020  1.090
 2VX  C12  H5   single    0.970  0.020  1.090
 2VX  C13  H6   single    0.970  0.020  1.090
 2VX  C13  H7   single    0.970  0.020  1.090
 2VX  C13  H8   single    0.970  0.020  1.090
 2VX  C14  H9   single    0.970  0.020  1.090
 2VX  C14  H10  single    0.970  0.020  1.090
 2VX  C16  H11  single    0.930  0.020  1.080
 2VX  C17  H12  single    0.930  0.020  1.080
 2VX  C20  H13  single    0.930  0.020  1.080
 2VX  C22  H14  single    0.930  0.020  1.080
 2VX  C25  H15  single    0.970  0.020  1.090
 2VX  C25  H16  single    0.970  0.020  1.090
 2VX  C25  H17  single    0.970  0.020  1.090
 2VX  C29  H18  single    0.970  0.020  1.090
 2VX  C29  H19  single    0.970  0.020  1.090
 2VX  C29  H20  single    0.970  0.020  1.090

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
 2VX  C29  N1   C15  120.36  3.000
 2VX  C15  N1   C2   120.38  3.000
 2VX  C29  N1   C2   117.55  3.000
 2VX  C7   C2   C3   116.61  3.000
 2VX  C7   C2   N1   121.41  3.000
 2VX  C3   C2   N1   121.95  3.000
 2VX  F9   C3   C4   118.97  3.000
 2VX  C4   C3   C2   122.90  3.000
 2VX  F9   C3   C2   118.13  3.000
 2VX  N10  C4   C5   120.83  3.000
 2VX  C5   C4   C3   118.06  3.000
 2VX  N10  C4   C3   121.12  3.000
 2VX  H1   C5   C6   119.84  3.000
 2VX  H1   C5   C4   119.21  3.000
 2VX  C6   C5   C4   120.95  3.000
 2VX  H2   C6   C7   120.22  3.000
 2VX  H2   C6   C5   120.82  3.000
 2VX  C7   C6   C5   118.94  3.000
 2VX  F8   C7   C6   119.59  3.000
 2VX  F8   C7   C2   117.89  3.000
 2VX  C6   C7   C2   122.52  3.000
 2VX  H3   N10  S11  112.85  3.000
 2VX  H3   N10  C4   116.44  3.000
 2VX  S11  N10  C4   119.45  3.000
 2VX  O28  S11  O27  119.76  3.000
 2VX  O27  S11  C12  108.97  3.000
 2VX  O28  S11  C12  108.43  3.000
 2VX  O27  S11  N10  105.68  3.000
 2VX  O28  S11  N10  106.72  3.000
 2VX  C12  S11  N10  106.51  3.000
 2VX  H5   C12  H4   108.68  3.000
 2VX  H5   C12  C14  111.59  3.000
 2VX  H4   C12  C14  111.02  3.000
 2VX  H5   C12  S11  106.66  3.000
 2VX  H4   C12  S11  106.90  3.000
 2VX  C14  C12  S11  111.77  3.000
 2VX  H8   C13  H7   107.83  3.000
 2VX  H8   C13  H6   107.87  3.000
 2VX  H7   C13  H6   107.87  3.000
 2VX  H8   C13  C14  111.31  3.000
 2VX  H7   C13  C14  111.31  3.000
 2VX  H6   C13  C14  110.50  3.000
 2VX  H10  C14  H9   107.27  3.000
 2VX  H10  C14  C13  109.77  3.000
 2VX  H9   C14  C13  109.70  3.000
 2VX  H10  C14  C12  109.77  3.000
 2VX  H9   C14  C12  109.85  3.000
 2VX  C13  C14  C12  110.41  3.000
 2VX  C20  C15  C16  118.11  3.000
 2VX  C20  C15  N1   121.32  3.000
 2VX  C16  C15  N1   120.55  3.000
 2VX  H11  C16  C17  118.43  3.000
 2VX  H11  C16  C15  120.27  3.000
 2VX  C17  C16  C15  121.29  3.000
 2VX  H12  C17  C18  119.01  3.000
 2VX  H12  C17  C16  120.08  3.000
 2VX  C18  C17  C16  120.91  3.000
 2VX  N21  C18  C19  122.35  3.000
 2VX  N21  C18  C17  119.68  3.000
 2VX  C19  C18  C17  117.97  3.000
 2VX  C24  C19  C20  119.77  3.000
 2VX  C24  C19  C18  118.92  3.000
 2VX  C20  C19  C18  121.31  3.000
 2VX  H13  C20  C19  118.40  3.000
 2VX  H13  C20  C15  121.18  3.000
 2VX  C19  C20  C15  120.42  3.000
 2VX  C22  N21  C18  117.14  3.000
 2VX  H14  C22  N23  115.10  3.000
 2VX  H14  C22  N21  119.41  3.000
 2VX  N23  C22  N21  125.49  3.000
 2VX  C25  N23  C24  118.04  3.000
 2VX  C25  N23  C22  120.08  3.000
 2VX  C24  N23  C22  121.88  3.000
 2VX  O26  C24  N23  120.93  3.000
 2VX  N23  C24  C19  114.21  3.000
 2VX  O26  C24  C19  124.86  3.000
 2VX  H17  C25  H16  109.00  3.000
 2VX  H17  C25  H15  108.78  3.000
 2VX  H16  C25  H15  108.72  3.000
 2VX  H17  C25  N23  110.66  3.000
 2VX  H16  C25  N23  110.63  3.000
 2VX  H15  C25  N23  109.00  3.000
 2VX  H20  C29  H19  107.85  3.000
 2VX  H20  C29  H18  108.49  3.000
 2VX  H19  C29  H18  107.91  3.000
 2VX  H20  C29  N1   110.90  3.000
 2VX  H19  C29  N1   109.32  3.000
 2VX  H18  C29  N1   112.22  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
 2VX  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 2VX  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 2VX  CONST_03  C6   C5   C4   C3      0.00   0.0  0
 2VX  CONST_04  C6   C7   C2   C3      0.00   0.0  0
 2VX  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 2VX  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 2VX  CONST_07  C18  C17  C16  C15     0.00   0.0  0
 2VX  CONST_08  C18  C19  C20  C15     0.00   0.0  0
 2VX  CONST_09  C19  C20  C15  C16     0.00   0.0  0
 2VX  CONST_10  C19  C18  C17  C16     0.00   0.0  0
 2VX  CONST_11  C20  C15  C16  C17     0.00   0.0  0
 2VX  CONST_12  C20  C19  C18  C17     0.00   0.0  0
 2VX  CONST_13  N23  C22  N21  C18     0.00   0.0  0
 2VX  CONST_14  C22  N23  C24  C19     0.00   0.0  0
 2VX  CONST_15  C24  N23  C22  N21     0.00   0.0  0
 2VX  CONST_16  C4   C3   C2   N1    180.00   0.0  0
 2VX  CONST_17  C6   C7   C2   N1    180.00   0.0  0
 2VX  CONST_18  C17  C16  C15  N1    180.00   0.0  0
 2VX  CONST_19  C19  C20  C15  N1    180.00   0.0  0
 2VX  CONST_20  N10  C4   C3   C2    180.00   0.0  0
 2VX  CONST_21  F8   C7   C2   C3    180.00   0.0  0
 2VX  CONST_22  F9   C3   C4   C5    180.00   0.0  0
 2VX  CONST_23  F8   C7   C6   C5    180.00   0.0  0
 2VX  CONST_24  N10  C4   C5   C6    180.00   0.0  0
 2VX  CONST_25  F9   C3   C2   C7    180.00   0.0  0
 2VX  CONST_26  C25  N23  C24  C19   180.00   0.0  0
 2VX  CONST_27  C25  N23  C22  N21   180.00   0.0  0
 2VX  CONST_28  O26  C24  N23  C22   180.00   0.0  0
 2VX  CONST_29  H2   C6   C7   C2    180.00   0.0  0
 2VX  CONST_30  H1   C5   C4   C3    180.00   0.0  0
 2VX  CONST_31  H12  C17  C16  C15   180.00   0.0  0
 2VX  CONST_32  H13  C20  C15  C16   180.00   0.0  0
 2VX  CONST_33  H11  C16  C17  C18   180.00   0.0  0
 2VX  CONST_34  H14  C22  N21  C18   180.00   0.0  0
 2VX  CONST_37  O26  C24  N23  C25     0.00   0.0  0
 2VX  Var_01    C16  C15  N1   C2    -19.28  30.0  2
 2VX  Var_02    C15  N1   C2   C3    -65.71  30.0  2
 2VX  Var_03    H15  C25  N23  C22    -0.80  30.0  3
 2VX  Var_04    C12  S11  N10  C4     69.02  30.0  2
 2VX  Var_05    H18  C29  N1   C2   -100.30  30.0  3
 2VX  Var_06    C14  C12  S11  N10  -179.14  30.0  1
 2VX  Var_07    C13  C14  C12  S11  -179.39  30.0  3
 2VX  Var_08    H6   C13  C14  C12  -179.63  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
 2VX  plan-1  N1   0.020
 2VX  plan-1  C2   0.020
 2VX  plan-1  C3   0.020
 2VX  plan-1  C4   0.020
 2VX  plan-1  C5   0.020
 2VX  plan-1  C6   0.020
 2VX  plan-1  C7   0.020
 2VX  plan-1  F8   0.020
 2VX  plan-1  F9   0.020
 2VX  plan-1  N10  0.020
 2VX  plan-1  H1   0.020
 2VX  plan-1  H2   0.020
 2VX  plan-2  N1   0.020
 2VX  plan-2  C15  0.020
 2VX  plan-2  C16  0.020
 2VX  plan-2  C17  0.020
 2VX  plan-2  C18  0.020
 2VX  plan-2  C19  0.020
 2VX  plan-2  C20  0.020
 2VX  plan-2  N21  0.020
 2VX  plan-2  C22  0.020
 2VX  plan-2  N23  0.020
 2VX  plan-2  C24  0.020
 2VX  plan-2  C25  0.020
 2VX  plan-2  O26  0.020
 2VX  plan-2  H11  0.020
 2VX  plan-2  H12  0.020
 2VX  plan-2  H13  0.020
 2VX  plan-2  H14  0.020
 2VX  plan-3  C4   0.020
 2VX  plan-3  N10  0.020
 2VX  plan-3  S11  0.020
 2VX  plan-3  H3   0.020

