# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 21 20:32:22 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: N-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]thiophene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C(Nc1ccc(cc1)C2=Nc3ccccc3C(=O)N2)c4sccc4
#
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
 16I  16I  N-[4-(4-oxo-3,4-dihydroquinazolin-2-yl)phenyl]thiophene-2-carboxamide  ligand  38  25  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_16I
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
 16I  O    O  O     0  -0.449   3.8135  -1.9017   0.5898
 16I  C4   C  C     0   0.563   4.0454  -0.7461   0.2854
 16I  C3   C  CR5   0  -0.335   5.4359  -0.2745   0.1454
 16I  C1   C  CR15  0  -0.177   6.5320  -0.9824   0.5592
 16I  C    C  CR15  0  -0.173   7.7493  -0.3121   0.2994
 16I  N    N  NH1   0  -0.774   3.0786   0.1874   0.0598
 16I  C5   C  CR6   0   0.393   1.6959   0.0247   0.0590
 16I  C6   C  CR16  0  -0.342   0.9300   1.1867  -0.0934
 16I  C7   C  CR16  0  -0.257  -0.4456   1.1296  -0.1283
 16I  C10  C  CR16  0  -0.299   1.0386  -1.2007   0.1817
 16I  C9   C  CR16  0  -0.286  -0.3451  -1.2454   0.1339
 16I  C8   C  CR6   0   0.004  -1.1103  -0.0935  -0.0243
 16I  C11  C  CR6   0   0.491  -2.5796  -0.1212  -0.0712
 16I  N2   N  NR16  0  -0.728  -3.1783  -1.2870  -0.4560
 16I  C18  C  CR6   0   0.538  -4.5403  -1.4787  -0.5351
 16I  O1   O  O     0  -0.451  -5.0053  -2.5477  -0.8863
 16I  C19  C  CR15  0  -0.444   7.5609   0.8916  -0.3140
 16I  N1   N  N     0  -0.474  -3.2487   0.9336   0.2412
 16I  C12  C  CR66  0   0.265  -4.6182   0.8730   0.1862
 16I  C17  C  CR66  0  -0.107  -5.3089  -0.2939  -0.1791
 16I  C13  C  CR16  0  -0.323  -5.3569   2.0185   0.5172
 16I  C14  C  CR16  0  -0.237  -6.7334   1.9894   0.4807
 16I  C15  C  CR16  0  -0.261  -7.4158   0.8233   0.1142
 16I  C16  C  CR16  0  -0.277  -6.7058  -0.3105  -0.2143
 16I  S    S  S2    0   0.243   5.9083   1.2173  -0.5813
 16I  H    H  HNH1  0   0.423   3.3767   1.1418  -0.0812
 16I  H1   H  HCR5  0   0.278   6.4641  -1.9476   1.0399
 16I  HA   H  HCR5  0   0.279   8.7229  -0.7054   0.5514
 16I  H19  H  HCR5  0   0.311   8.3090   1.6013  -0.6328
 16I  H6   H  HCR6  0   0.280   1.4229   2.1464  -0.1934
 16I  H10  H  HCR6  0   0.292   1.5849  -2.1180   0.3189
 16I  H7   H  HCR6  0   0.267  -1.0141   2.0411  -0.2505
 16I  H9   H  HCR6  0   0.264  -0.8117  -2.2152   0.2537
 16I  H2   H  HNR6  0   0.431  -2.6039  -2.0671  -0.7481
 16I  H13  H  HCR6  0   0.266  -4.8262   2.9171   0.8028
 16I  H16  H  HCR6  0   0.269  -7.2223  -1.2168  -0.5019
 16I  H14  H  HCR6  0   0.270  -7.2936   2.8782   0.7404
 16I  H15  H  HCR6  0   0.267  -8.4969   0.8143   0.0902

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
 16I  O    C4   double    1.217  0.020  1.217
 16I  C4   C3   single    1.475  0.020  1.475
 16I  C4   N    single    1.363  0.020  1.363
 16I  C3   C1   aromatic  1.369  0.020  1.369
 16I  C3   S    aromatic  1.725  0.020  1.725
 16I  C1   C    aromatic  1.414  0.020  1.414
 16I  C    C19  aromatic  1.364  0.020  1.364
 16I  N    C5   single    1.392  0.020  1.392
 16I  C5   C6   aromatic  1.400  0.020  1.400
 16I  C5   C10  aromatic  1.396  0.020  1.396
 16I  C6   C7   aromatic  1.377  0.020  1.377
 16I  C7   C8   aromatic  1.396  0.020  1.396
 16I  C10  C9   aromatic  1.385  0.020  1.385
 16I  C9   C8   aromatic  1.392  0.020  1.392
 16I  C8   C11  single    1.470  0.020  1.470
 16I  C11  N2   single    1.366  0.020  1.366
 16I  C11  N1   double    1.288  0.020  1.288
 16I  N2   C18  single    1.378  0.020  1.378
 16I  C18  O1   double    1.218  0.020  1.218
 16I  C18  C17  single    1.456  0.020  1.456
 16I  N1   C12  single    1.372  0.020  1.372
 16I  C19  S    aromatic  1.705  0.020  1.705
 16I  C12  C17  aromatic  1.404  0.020  1.404
 16I  C12  C13  aromatic  1.403  0.020  1.403
 16I  C17  C16  aromatic  1.397  0.020  1.397
 16I  C13  C14  aromatic  1.377  0.020  1.377
 16I  C14  C15  aromatic  1.400  0.020  1.400
 16I  C15  C16  aromatic  1.378  0.020  1.378
 16I  N    H    single    0.860  0.020  1.020
 16I  C1   H1   single    0.930  0.020  1.080
 16I  C    HA   single    0.930  0.020  1.080
 16I  C19  H19  single    0.930  0.020  1.080
 16I  C6   H6   single    0.930  0.020  1.080
 16I  C10  H10  single    0.930  0.020  1.080
 16I  C7   H7   single    0.930  0.020  1.080
 16I  C9   H9   single    0.930  0.020  1.080
 16I  N2   H2   single    0.860  0.020  1.020
 16I  C13  H13  single    0.930  0.020  1.080
 16I  C16  H16  single    0.930  0.020  1.080
 16I  C14  H14  single    0.930  0.020  1.080
 16I  C15  H15  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
 16I  N    C4   C3   115.73  3.000
 16I  N    C4   O    123.82  3.000
 16I  C3   C4   O    120.45  3.000
 16I  S    C3   C1   110.81  3.000
 16I  S    C3   C4   125.07  3.000
 16I  C1   C3   C4   124.12  3.000
 16I  H1   C1   C    124.01  3.000
 16I  H1   C1   C3   123.11  3.000
 16I  C    C1   C3   112.88  3.000
 16I  HA   C    C19  123.43  3.000
 16I  HA   C    C1   124.11  3.000
 16I  C19  C    C1   112.46  3.000
 16I  H    N    C5   113.80  3.000
 16I  H    N    C4   117.46  3.000
 16I  C5   N    C4   128.66  3.000
 16I  C10  C5   C6   118.72  3.000
 16I  C10  C5   N    124.76  3.000
 16I  C6   C5   N    116.51  3.000
 16I  H6   C6   C7   119.27  3.000
 16I  H6   C6   C5   119.75  3.000
 16I  C7   C6   C5   120.98  3.000
 16I  H7   C7   C8   119.79  3.000
 16I  H7   C7   C6   119.54  3.000
 16I  C8   C7   C6   120.67  3.000
 16I  H10  C10  C9   118.94  3.000
 16I  H10  C10  C5   121.35  3.000
 16I  C9   C10  C5   119.71  3.000
 16I  H9   C9   C8   121.12  3.000
 16I  H9   C9   C10  117.10  3.000
 16I  C8   C9   C10  121.76  3.000
 16I  C11  C8   C9   122.51  3.000
 16I  C11  C8   C7   119.34  3.000
 16I  C9   C8   C7   118.15  3.000
 16I  N1   C11  N2   122.68  3.000
 16I  N1   C11  C8   119.74  3.000
 16I  N2   C11  C8   117.58  3.000
 16I  H2   N2   C18  115.94  3.000
 16I  H2   N2   C11  119.38  3.000
 16I  C18  N2   C11  124.63  3.000
 16I  C17  C18  O1   125.68  3.000
 16I  C17  C18  N2   113.23  3.000
 16I  O1   C18  N2   121.08  3.000
 16I  H19  C19  S    119.98  3.000
 16I  H19  C19  C    128.12  3.000
 16I  S    C19  C    111.89  3.000
 16I  C12  N1   C11  118.21  3.000
 16I  C13  C12  C17  118.75  3.000
 16I  C13  C12  N1   118.69  3.000
 16I  C17  C12  N1   122.56  3.000
 16I  C16  C17  C12  120.54  3.000
 16I  C16  C17  C18  120.77  3.000
 16I  C12  C17  C18  118.69  3.000
 16I  H13  C13  C14  120.98  3.000
 16I  H13  C13  C12  118.84  3.000
 16I  C14  C13  C12  120.19  3.000
 16I  H14  C14  C15  119.65  3.000
 16I  H14  C14  C13  119.58  3.000
 16I  C15  C14  C13  120.78  3.000
 16I  H15  C15  C16  120.20  3.000
 16I  H15  C15  C14  120.00  3.000
 16I  C16  C15  C14  119.79  3.000
 16I  H16  C16  C15  120.45  3.000
 16I  H16  C16  C17  119.59  3.000
 16I  C15  C16  C17  119.96  3.000
 16I  C19  S    C3    91.96  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
 16I  CONST_01  C19  C    C1   C3     0.00   0.0  0
 16I  CONST_02  C    C19  S    C3     0.00   0.0  0
 16I  CONST_03  C19  S    C3   C1     0.00   0.0  0
 16I  CONST_04  S    C19  C    C1     0.00   0.0  0
 16I  CONST_05  S    C3   C1   C      0.00   0.0  0
 16I  CONST_06  C8   C7   C6   C5     0.00   0.0  0
 16I  CONST_07  C8   C9   C10  C5     0.00   0.0  0
 16I  CONST_08  C9   C10  C5   C6     0.00   0.0  0
 16I  CONST_09  C9   C8   C7   C6     0.00   0.0  0
 16I  CONST_10  C10  C5   C6   C7     0.00   0.0  0
 16I  CONST_11  C10  C9   C8   C7     0.00   0.0  0
 16I  CONST_12  C15  C16  C17  C12    0.00   0.0  0
 16I  CONST_13  C15  C14  C13  C12    0.00   0.0  0
 16I  CONST_14  C14  C13  C12  C17    0.00   0.0  0
 16I  CONST_15  C14  C15  C16  C17    0.00   0.0  0
 16I  CONST_16  C16  C17  C12  C13    0.00   0.0  0
 16I  CONST_17  C16  C15  C14  C13    0.00   0.0  0
 16I  CONST_18  C11  C8   C7   C6   180.00   0.0  0
 16I  CONST_19  C11  C8   C9   C10  180.00   0.0  0
 16I  CONST_20  C18  N2   C11  C8   180.00   0.0  0
 16I  CONST_21  C12  N1   C11  C8   180.00   0.0  0
 16I  CONST_22  C17  C18  N2   C11    0.00   0.0  0
 16I  CONST_23  C12  N1   C11  N2     0.00   0.0  0
 16I  CONST_24  N1   C11  N2   C18    0.00   0.0  0
 16I  CONST_25  C    C1   C3   C4   180.00   0.0  0
 16I  CONST_26  C19  S    C3   C4   180.00   0.0  0
 16I  CONST_27  C7   C6   C5   N    180.00   0.0  0
 16I  CONST_28  C9   C10  C5   N    180.00   0.0  0
 16I  CONST_29  O1   C18  N2   C11  180.00   0.0  0
 16I  CONST_30  HA   C    C1   C3   180.00   0.0  0
 16I  CONST_31  H19  C19  S    C3   180.00   0.0  0
 16I  CONST_32  H7   C7   C6   C5   180.00   0.0  0
 16I  CONST_33  H9   C9   C10  C5   180.00   0.0  0
 16I  CONST_34  H10  C10  C5   C6   180.00   0.0  0
 16I  CONST_35  H6   C6   C5   C10  180.00   0.0  0
 16I  CONST_36  H16  C16  C17  C18    0.00   0.0  0
 16I  CONST_37  H1   C1   C    C19  180.00   0.0  0
 16I  CONST_38  H13  C13  C12  N1     0.00   0.0  0
 16I  CONST_39  H14  C14  C13  C12  180.00   0.0  0
 16I  CONST_40  H15  C15  C16  C17  180.00   0.0  0
 16I  CONST_41  H2   N2   C11  C8     0.00   0.0  0
 16I  CONST_42  C5   N    C4   C3   180.00   0.0  0
 16I  CONST_43  C6   C5   N    C4   180.00   0.0  0
 16I  CONST_44  C10  C5   N    C4     0.00   0.0  0
 16I  CONST_45  H    N    C5   C6     0.00   0.0  0
 16I  CONST_46  C5   N    C4   O      0.00   0.0  0
 16I  Var_01    N2   C11  C8   C7   156.53  30.0  2
 16I  Var_02    C1   C3   C4   O    -11.95  30.0  2

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
 16I  plan-1  C4   0.020
 16I  plan-1  C3   0.020
 16I  plan-1  C1   0.020
 16I  plan-1  C    0.020
 16I  plan-1  C19  0.020
 16I  plan-1  S    0.020
 16I  plan-1  H1   0.020
 16I  plan-1  HA   0.020
 16I  plan-1  H19  0.020
 16I  plan-2  N    0.020
 16I  plan-2  C5   0.020
 16I  plan-2  C6   0.020
 16I  plan-2  C7   0.020
 16I  plan-2  C10  0.020
 16I  plan-2  C9   0.020
 16I  plan-2  C8   0.020
 16I  plan-2  C11  0.020
 16I  plan-2  H6   0.020
 16I  plan-2  H10  0.020
 16I  plan-2  H7   0.020
 16I  plan-2  H9   0.020
 16I  plan-3  C8   0.020
 16I  plan-3  C11  0.020
 16I  plan-3  N2   0.020
 16I  plan-3  C18  0.020
 16I  plan-3  O1   0.020
 16I  plan-3  N1   0.020
 16I  plan-3  C12  0.020
 16I  plan-3  C17  0.020
 16I  plan-3  C13  0.020
 16I  plan-3  C14  0.020
 16I  plan-3  C15  0.020
 16I  plan-3  C16  0.020
 16I  plan-3  H2   0.020
 16I  plan-3  H13  0.020
 16I  plan-3  H16  0.020
 16I  plan-3  H14  0.020
 16I  plan-3  H15  0.020
 16I  plan-4  O    0.020
 16I  plan-4  C4   0.020
 16I  plan-4  C3   0.020
 16I  plan-4  N    0.020
 16I  plan-4  C5   0.020
 16I  plan-4  H    0.020

