# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 05:08:08 2022
#   Inital geometry file: a 124 line input string
#   Ligand name: 4-amino-N-(6-chloro-2-fluoro-3-{[(pyrrolidin-1-yl)sulfonyl]amino}phenyl)quinazoline-8-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2c1cccc2C(=O)Nc3c(Cl)ccc(N[S](=O)(=O)N4CCCC4)c3F
#
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
 N94  N94  4-amino-N-(6-chloro-2-fluoro-3-{[(pyrrolidin-1-yl)sulfonyl]amino}phenyl)quinazoline-8-carboxamide  ligand  49  31  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_N94
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
 N94  C5   C   CR6   0   0.078   9.7766  -1.7744  41.2893
 N94  C6   C   CR16  0  -0.284   8.5598  -2.4423  41.2464
 N94  C7   C   CR16  0  -0.245   8.3778  -3.6318  41.9296
 N94  C8   C   CR6   0  -0.100   9.4102  -4.1369  42.7031
 N94  C12  C   C     0   0.551  12.1378  -3.3156  44.6597
 N94  C15  C   CR16  0  -0.271  13.6851  -3.2801  46.5499
 N94  C16  C   CR16  0  -0.240  14.6695  -3.7928  47.3975
 N94  C17  C   CR16  0  -0.286  15.1879  -5.0408  47.1644
 N94  C18  C   CR66  0  -0.025  14.7286  -5.8024  46.0792
 N94  C19  C   CR66  0   0.326  13.7240  -5.2941  45.2256
 N94  C21  C   CR16  0   0.077  13.7781  -7.2222  44.0187
 N94  N22  N   N     0  -0.463  14.7331  -7.8028  44.7378
 N94  C23  C   CR6   0   0.498  15.2254  -7.1190  45.7621
 N94  C30  C   CH2   0  -0.479   7.5921  -2.9629  37.5556
 N94  C31  C   CH2   0  -0.248   9.0872  -2.8148  37.8106
 N94  S2   S   S     0   1.524  10.4706  -0.7749  38.9549
 N94  O3   O   OS    0  -0.643  11.5316  -1.7626  38.8747
 N94  N4   N   NC1   0  -0.811   9.9596  -0.5857  40.5495
 N94  CL9  CL  CL    0  -0.089   9.1778  -5.5956  43.5906
 N94  C10  C   CR6   0   0.239  10.6383  -3.4846  42.7944
 N94  N11  N   NH1   0  -0.772  11.6792  -3.9860  43.5773
 N94  O13  O   O     0  -0.459  11.7164  -2.2159  44.9750
 N94  C14  C   CR6   0  -0.135  13.2010  -3.9939  45.4729
 N94  N20  N   N     0  -0.545  13.2573  -6.0369  44.1881
 N94  C25  C   CR6   0   0.558  10.7998  -2.3229  42.0511
 N94  F26  F   F     0  -0.283  11.9832  -1.7148  42.0756
 N94  N27  N   N     0  -0.635   9.1928  -1.4041  38.2098
 N94  C28  C   CH2   0  -0.256   7.9729  -0.6318  37.9620
 N94  C29  C   CH2   0  -0.478   7.1672  -1.5777  37.0778
 N94  H1   H   HCR6  0   0.295   7.7426  -2.0185  40.6785
 N94  H2   H   HCR6  0   0.290   7.4290  -4.1473  41.8844
 N94  H3   H   HCR6  0   0.275  13.2870  -2.2939  46.7450
 N94  H4   H   HCR6  0   0.273  15.0186  -3.2043  48.2344
 N94  H5   H   HCR6  0   0.269  15.9482  -5.4223  47.8330
 N94  H6   H   HCR6  0   0.261  13.3903  -7.8059  43.1905
 N94  H7   H   HCH2  0   0.244   7.0790  -3.2156  38.4860
 N94  H8   H   HCH2  0   0.259   7.3816  -3.7497  36.8327
 N94  H9   H   HCH2  0   0.256   9.4421  -3.4864  38.5910
 N94  H10  H   HCH2  0   0.250   9.6673  -3.0005  36.9044
 N94  H11  H   HNC1  0   0.418  10.5014   0.1360  41.0163
 N94  H12  H   HNH1  0   0.429  12.0283  -4.9424  43.4462
 N94  H13  H   HNH2  0   0.411  16.5088  -8.6135  46.2084
 N94  H14  H   HNH2  0   0.425  16.6506  -7.2522  47.2458
 N94  H15  H   HCH2  0   0.264   8.1962   0.3125  37.4671
 N94  H16  H   HCH2  0   0.244   7.4507  -0.4125  38.8976
 N94  H17  H   HCH2  0   0.245   7.4461  -1.4368  36.0319
 N94  H18  H   HCH2  0   0.258   6.0964  -1.4014  37.1665
 N94  N24  N   NH2   0  -0.814  16.1855  -7.6982  46.4757
 N94  O1   O   OS    0  -0.655  10.7082   0.5846  38.5114

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
 N94  C30  C29  single    1.526  0.020  1.526
 N94  C30  C31  single    1.524  0.020  1.524
 N94  C29  C28  single    1.525  0.020  1.525
 N94  C31  N27  single    1.470  0.020  1.470
 N94  C28  N27  single    1.465  0.020  1.465
 N94  N27  S2   single    1.607  0.020  1.607
 N94  O1   S2   double    1.450  0.020  1.450
 N94  O3   S2   double    1.452  0.020  1.452
 N94  S2   N4   single    1.685  0.020  1.685
 N94  N4   C5   single    1.412  0.020  1.412
 N94  C5   C6   aromatic  1.389  0.020  1.389
 N94  C5   C25  aromatic  1.389  0.020  1.389
 N94  C6   C7   aromatic  1.384  0.020  1.384
 N94  F26  C25  single    1.331  0.020  1.331
 N94  C25  C10  aromatic  1.389  0.020  1.389
 N94  C7   C8   aromatic  1.385  0.020  1.385
 N94  C10  C8   aromatic  1.394  0.020  1.394
 N94  C10  N11  single    1.396  0.020  1.396
 N94  C8   CL9  single    1.723  0.020  1.723
 N94  N11  C12  single    1.353  0.020  1.353
 N94  C21  N20  aromatic  1.306  0.020  1.306
 N94  C21  N22  aromatic  1.329  0.020  1.329
 N94  N20  C19  aromatic  1.359  0.020  1.359
 N94  C12  O13  double    1.219  0.020  1.219
 N94  C12  C14  single    1.501  0.020  1.501
 N94  N22  C23  aromatic  1.326  0.020  1.326
 N94  C19  C14  aromatic  1.423  0.020  1.423
 N94  C19  C18  aromatic  1.413  0.020  1.413
 N94  C14  C15  aromatic  1.380  0.020  1.380
 N94  C23  C18  aromatic  1.443  0.020  1.443
 N94  C23  N24  single    1.329  0.020  1.329
 N94  C18  C17  aromatic  1.403  0.020  1.403
 N94  C15  C16  aromatic  1.397  0.020  1.397
 N94  C17  C16  aromatic  1.371  0.020  1.371
 N94  C6   H1   single    0.930  0.020  1.080
 N94  C7   H2   single    0.930  0.020  1.080
 N94  C15  H3   single    0.930  0.020  1.080
 N94  C16  H4   single    0.930  0.020  1.080
 N94  C17  H5   single    0.930  0.020  1.080
 N94  C21  H6   single    0.930  0.020  1.080
 N94  C30  H7   single    0.970  0.020  1.090
 N94  C30  H8   single    0.970  0.020  1.090
 N94  C31  H9   single    0.970  0.020  1.090
 N94  C31  H10  single    0.970  0.020  1.090
 N94  N4   H11  single    0.890  0.020  1.040
 N94  N11  H12  single    0.860  0.020  1.020
 N94  N24  H13  single    0.860  0.020  1.020
 N94  N24  H14  single    0.860  0.020  1.020
 N94  C28  H15  single    0.970  0.020  1.090
 N94  C28  H16  single    0.970  0.020  1.090
 N94  C29  H17  single    0.970  0.020  1.090
 N94  C29  H18  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
 N94  C25  C5   N4   121.63  3.000
 N94  C25  C5   C6   118.21  3.000
 N94  N4   C5   C6   120.15  3.000
 N94  H1   C6   C7   119.78  3.000
 N94  H1   C6   C5   119.33  3.000
 N94  C7   C6   C5   120.89  3.000
 N94  H2   C7   C8   120.24  3.000
 N94  H2   C7   C6   120.32  3.000
 N94  C8   C7   C6   119.41  3.000
 N94  C10  C8   CL9  118.77  3.000
 N94  CL9  C8   C7   119.72  3.000
 N94  C10  C8   C7   121.51  3.000
 N94  C14  C12  O13  120.83  3.000
 N94  C14  C12  N11  116.72  3.000
 N94  O13  C12  N11  122.45  3.000
 N94  H3   C15  C14  118.92  3.000
 N94  H3   C15  C16  119.00  3.000
 N94  C14  C15  C16  122.08  3.000
 N94  H4   C16  C17  120.33  3.000
 N94  H4   C16  C15  119.85  3.000
 N94  C17  C16  C15  119.83  3.000
 N94  H5   C17  C18  121.10  3.000
 N94  H5   C17  C16  118.78  3.000
 N94  C18  C17  C16  120.12  3.000
 N94  C23  C18  C19  116.13  3.000
 N94  C23  C18  C17  123.55  3.000
 N94  C19  C18  C17  120.31  3.000
 N94  N20  C19  C14  120.40  3.000
 N94  C14  C19  C18  119.01  3.000
 N94  N20  C19  C18  120.59  3.000
 N94  H6   C21  N20  116.41  3.000
 N94  H6   C21  N22  115.78  3.000
 N94  N20  C21  N22  127.81  3.000
 N94  C23  N22  C21  117.35  3.000
 N94  N24  C23  N22  117.26  3.000
 N94  N24  C23  C18  121.91  3.000
 N94  N22  C23  C18  120.83  3.000
 N94  H8   C30  H7   107.91  3.000
 N94  H8   C30  C29  113.22  3.000
 N94  H7   C30  C29  110.24  3.000
 N94  H8   C30  C31  111.77  3.000
 N94  H7   C30  C31  109.93  3.000
 N94  C29  C30  C31  103.73  3.000
 N94  H10  C31  H9   108.46  3.000
 N94  H10  C31  N27  110.51  3.000
 N94  H9   C31  N27  111.95  3.000
 N94  H10  C31  C30  111.46  3.000
 N94  H9   C31  C30  112.32  3.000
 N94  N27  C31  C30  102.07  3.000
 N94  N27  S2   N4   103.97  3.000
 N94  N4   S2   O3   110.50  3.000
 N94  N27  S2   O3   106.80  3.000
 N94  N4   S2   O1   103.53  3.000
 N94  O3   S2   O1   120.09  3.000
 N94  N27  S2   O1   110.83  3.000
 N94  H11  N4   S2   110.66  3.000
 N94  H11  N4   C5   115.23  3.000
 N94  S2   N4   C5   116.15  3.000
 N94  C25  C10  N11  120.94  3.000
 N94  N11  C10  C8   121.73  3.000
 N94  C25  C10  C8   117.32  3.000
 N94  H12  N11  C10  121.12  3.000
 N94  H12  N11  C12  116.65  3.000
 N94  C10  N11  C12  121.56  3.000
 N94  C19  C14  C15  118.65  3.000
 N94  C15  C14  C12  115.96  3.000
 N94  C19  C14  C12  125.39  3.000
 N94  C21  N20  C19  117.28  3.000
 N94  F26  C25  C10  118.42  3.000
 N94  C10  C25  C5   122.58  3.000
 N94  F26  C25  C5   119.01  3.000
 N94  C28  N27  S2   122.28  3.000
 N94  S2   N27  C31  123.96  3.000
 N94  C28  N27  C31  113.59  3.000
 N94  H16  C28  H15  108.23  3.000
 N94  H16  C28  C29  111.60  3.000
 N94  H15  C28  C29  112.50  3.000
 N94  H16  C28  N27  111.01  3.000
 N94  H15  C28  N27  111.30  3.000
 N94  C29  C28  N27  102.18  3.000
 N94  H18  C29  H17  107.97  3.000
 N94  H18  C29  C28  111.83  3.000
 N94  H17  C29  C28  109.90  3.000
 N94  H18  C29  C30  113.29  3.000
 N94  H17  C29  C30  110.25  3.000
 N94  C28  C29  C30  103.56  3.000
 N94  H14  N24  H13  117.30  3.000
 N94  H14  N24  C23  123.55  3.000
 N94  H13  N24  C23  119.06  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
 N94  CONST_01  C8   C7   C6   C5     0.00   0.0  0
 N94  CONST_02  C8   C10  C25  C5     0.00   0.0  0
 N94  CONST_03  C10  C25  C5   C6     0.00   0.0  0
 N94  CONST_04  C10  C8   C7   C6     0.00   0.0  0
 N94  CONST_05  C25  C5   C6   C7     0.00   0.0  0
 N94  CONST_06  C25  C10  C8   C7     0.00   0.0  0
 N94  CONST_07  N20  C19  C14  C15  180.00   0.0  0
 N94  CONST_08  C18  C19  C14  C15    0.00   0.0  0
 N94  CONST_09  C18  C17  C16  C15    0.00   0.0  0
 N94  CONST_10  C19  C14  C15  C16    0.00   0.0  0
 N94  CONST_11  C19  C18  C17  C16    0.00   0.0  0
 N94  CONST_12  C23  C18  C17  C16  180.00   0.0  0
 N94  CONST_13  N20  C19  C18  C17  180.00   0.0  0
 N94  CONST_14  C14  C19  C18  C17    0.00   0.0  0
 N94  CONST_15  N22  C23  C18  C17  180.00   0.0  0
 N94  CONST_16  C14  C15  C16  C17    0.00   0.0  0
 N94  CONST_17  C21  N20  C19  C18    0.00   0.0  0
 N94  CONST_18  C21  N22  C23  C18    0.00   0.0  0
 N94  CONST_19  N22  C21  N20  C19    0.00   0.0  0
 N94  CONST_20  N22  C23  C18  C19    0.00   0.0  0
 N94  CONST_21  C14  C19  N20  C21  180.00   0.0  0
 N94  CONST_22  N20  C21  N22  C23    0.00   0.0  0
 N94  CONST_23  N20  C19  C18  C23    0.00   0.0  0
 N94  CONST_24  C14  C19  C18  C23  180.00   0.0  0
 N94  CONST_25  N11  C10  C25  C5   180.00   0.0  0
 N94  CONST_26  F26  C25  C5   C6   180.00   0.0  0
 N94  CONST_27  CL9  C8   C7   C6   180.00   0.0  0
 N94  CONST_28  N4   C5   C6   C7   180.00   0.0  0
 N94  CONST_29  N11  C10  C8   C7   180.00   0.0  0
 N94  CONST_30  F26  C25  C10  C8   180.00   0.0  0
 N94  CONST_31  N20  C19  C14  C12    0.00   0.0  0
 N94  CONST_32  C18  C19  C14  C12  180.00   0.0  0
 N94  CONST_33  C16  C15  C14  C12  180.00   0.0  0
 N94  CONST_34  N24  C23  C18  C17    0.00   0.0  0
 N94  CONST_35  N24  C23  C18  C19  180.00   0.0  0
 N94  CONST_36  N24  C23  N22  C21  180.00   0.0  0
 N94  CONST_37  C10  C25  C5   N4   180.00   0.0  0
 N94  CONST_38  C25  C10  C8   CL9  180.00   0.0  0
 N94  CONST_39  H2   C7   C6   C5   180.00   0.0  0
 N94  CONST_40  H1   C6   C7   C8   180.00   0.0  0
 N94  CONST_41  H5   C17  C16  C15  180.00   0.0  0
 N94  CONST_42  H3   C15  C16  C17  180.00   0.0  0
 N94  CONST_43  H4   C16  C17  C18  180.00   0.0  0
 N94  CONST_44  H6   C21  N20  C19  180.00   0.0  0
 N94  CONST_45  C14  C12  N11  C10  180.00   0.0  0
 N94  CONST_52  H13  N24  C23  C18  180.00   0.0  0
 N94  CONST_53  H14  N24  C23  C18    0.00   0.0  0
 N94  CONST_54  O13  C12  N11  C10    0.00   0.0  0
 N94  Var_01    N27  C28  C29  C30   31.17  30.0  1
 N94  Var_02    C28  N27  C31  C30  -11.62  30.0  1
 N94  Var_03    C28  C29  C30  C31  -39.25  30.0  1
 N94  Var_04    C29  C28  N27  C31  -12.32  30.0  1
 N94  Var_05    C29  C30  C31  N27   30.79  30.0  1
 N94  Var_06    N27  S2   N4   C5    70.13  30.0  2
 N94  Var_07    N11  C12  C14  C15  178.17  30.0  2
 N94  Var_08    O1   S2   N27  C31  144.38  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
 N94  plan-1  C5   0.020
 N94  plan-1  C6   0.020
 N94  plan-1  C7   0.020
 N94  plan-1  C8   0.020
 N94  plan-1  N4   0.020
 N94  plan-1  CL9  0.020
 N94  plan-1  C10  0.020
 N94  plan-1  N11  0.020
 N94  plan-1  C25  0.020
 N94  plan-1  F26  0.020
 N94  plan-1  H1   0.020
 N94  plan-1  H2   0.020
 N94  plan-2  C12  0.020
 N94  plan-2  C15  0.020
 N94  plan-2  C16  0.020
 N94  plan-2  C17  0.020
 N94  plan-2  C18  0.020
 N94  plan-2  C19  0.020
 N94  plan-2  C21  0.020
 N94  plan-2  N22  0.020
 N94  plan-2  C23  0.020
 N94  plan-2  C14  0.020
 N94  plan-2  N20  0.020
 N94  plan-2  H3   0.020
 N94  plan-2  H4   0.020
 N94  plan-2  H5   0.020
 N94  plan-2  H6   0.020
 N94  plan-2  N24  0.020
 N94  plan-3  C5   0.020
 N94  plan-3  S2   0.020
 N94  plan-3  N4   0.020
 N94  plan-3  H11  0.020
 N94  plan-4  C23  0.020
 N94  plan-4  H13  0.020
 N94  plan-4  H14  0.020
 N94  plan-4  N24  0.020
 N94  plan-5  C12  0.020
 N94  plan-5  C10  0.020
 N94  plan-5  N11  0.020
 N94  plan-5  O13  0.020
 N94  plan-5  C14  0.020
 N94  plan-5  H12  0.020

