# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 12:30:53 2020
#   Inital geometry file: a 102 line input string
#   Ligand name: 2-[2-[(4-oxidanylidene-3~{H}-quinazolin-2-yl)sulfanyl]ethanoylamino]thiophene-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC(=O)c1ccsc1NC(=O)CSC2=Nc3ccccc3C(=O)N2
#
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
 7N3  7N3  2-[2-[(4-oxidanylidene-3~{H}-quinazolin-2-yl)sulfanyl]ethanoylamino]thiophene-3-carboxamide  ligand  36  24  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7N3
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
 7N3  O2   O  O     0  -0.445  -5.8388   1.9668   0.1170
 7N3  C2   C  CR6   0   0.550  -4.8959   1.1998   0.0865
 7N3  C1   C  CR66  0  -0.117  -4.9821  -0.2553   0.0478
 7N3  C6   C  CR16  0  -0.274  -6.2245  -0.8945   0.0415
 7N3  C7   C  CR16  0  -0.260  -6.2909  -2.2703   0.0043
 7N3  C5   C  CR16  0  -0.236  -5.1113  -3.0217  -0.0264
 7N3  C4   C  CR16  0  -0.313  -3.8796  -2.4031  -0.0210
 7N3  C    C  CR66  0   0.272  -3.7962  -1.0054   0.0163
 7N3  N1   N  NR16  0  -0.707  -3.5979   1.6705   0.0853
 7N3  C3   C  CR6   0   0.346  -2.5002   0.8613   0.0507
 7N3  N    N  N     0  -0.458  -2.5522  -0.4173   0.0177
 7N3  S    S  S2    0   0.098  -0.9813   1.7328   0.0524
 7N3  C8   C  CH2   0  -0.699   0.1598   0.3354  -0.0023
 7N3  C9   C  C     0   0.581   1.5572   0.9013  -0.0128
 7N3  O    O  O     0  -0.447   1.7899   2.0953  -0.0373
 7N3  N2   N  NH1   0  -0.716   2.5301  -0.0350   0.0013
 7N3  C10  C  CR5   0   0.100   3.8774   0.2326  -0.0084
 7N3  S1   S  S2    0   0.266   4.5134   1.8307  -0.0643
 7N3  C12  C  CR15  0  -0.481   6.1272   1.2266  -0.0553
 7N3  C11  C  CR15  0  -0.192   6.1686  -0.1244  -0.0075
 7N3  C13  C  CR5   0  -0.086   4.8719  -0.7235   0.0202
 7N3  C14  C  C     0   0.532   4.5628  -2.1651   0.0691
 7N3  O1   O  O     0  -0.515   3.3965  -2.5705   0.0896
 7N3  N3   N  NH2   0  -0.814   5.6007  -3.0081   0.0912
 7N3  H1   H  HCR6  0   0.270  -7.1297  -0.3019   0.0659
 7N3  H2   H  HCR6  0   0.267  -7.2505  -2.7687  -0.0015
 7N3  H3   H  HCR6  0   0.270  -5.1657  -4.1021  -0.0545
 7N3  H4   H  HCR6  0   0.267  -2.9658  -2.9822  -0.0457
 7N3  H6   H  HCH2  0   0.332   0.0117  -0.3135   0.8617
 7N3  H7   H  HCH2  0   0.335  -0.0140  -0.2626  -0.8979
 7N3  H8   H  HNH1  0   0.445   2.3212  -1.0338   0.0331
 7N3  H9   H  HCR5  0   0.302   6.9565   1.9151  -0.0812
 7N3  H10  H  HCR5  0   0.271   7.0999  -0.6733   0.0080
 7N3  H11  H  HNH2  0   0.410   5.4358  -4.0010   0.1203
 7N3  H12  H  HNH2  0   0.416   6.5581  -2.7054   0.0738
 7N3  H5   H  HNR6  0   0.433  -3.4819   2.6769   0.1097

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
 7N3  N3   C14  single    1.337  0.020  1.337
 7N3  C14  O1   double    1.235  0.020  1.235
 7N3  C14  C13  single    1.475  0.020  1.475
 7N3  C11  C13  aromatic  1.429  0.020  1.429
 7N3  C11  C12  aromatic  1.352  0.020  1.352
 7N3  C13  C10  aromatic  1.380  0.020  1.380
 7N3  C5   C7   aromatic  1.399  0.020  1.399
 7N3  C5   C4   aromatic  1.378  0.020  1.378
 7N3  C12  S1   aromatic  1.723  0.020  1.723
 7N3  C7   C6   aromatic  1.378  0.020  1.378
 7N3  C4   C    aromatic  1.401  0.020  1.401
 7N3  C10  S1   aromatic  1.721  0.020  1.721
 7N3  C10  N2   single    1.374  0.020  1.374
 7N3  C6   C1   aromatic  1.397  0.020  1.397
 7N3  N2   C9   single    1.350  0.020  1.350
 7N3  C    C1   aromatic  1.404  0.020  1.404
 7N3  C    N    single    1.376  0.020  1.376
 7N3  C1   C2   single    1.458  0.020  1.458
 7N3  N    C3   double    1.280  0.020  1.280
 7N3  C9   O    double    1.217  0.020  1.217
 7N3  C9   C8   single    1.508  0.020  1.508
 7N3  C8   S    single    1.805  0.020  1.805
 7N3  C2   O2   double    1.216  0.020  1.216
 7N3  C2   N1   single    1.381  0.020  1.381
 7N3  C3   N1   single    1.364  0.020  1.364
 7N3  C3   S    single    1.751  0.020  1.751
 7N3  C6   H1   single    0.930  0.020  1.080
 7N3  C7   H2   single    0.930  0.020  1.080
 7N3  C5   H3   single    0.930  0.020  1.080
 7N3  C4   H4   single    0.930  0.020  1.080
 7N3  C8   H6   single    0.970  0.020  1.090
 7N3  C8   H7   single    0.970  0.020  1.090
 7N3  N2   H8   single    0.860  0.020  1.020
 7N3  C12  H9   single    0.930  0.020  1.080
 7N3  C11  H10  single    0.930  0.020  1.080
 7N3  N3   H11  single    0.860  0.020  1.020
 7N3  N3   H12  single    0.860  0.020  1.020
 7N3  N1   H5   single    0.860  0.020  1.020

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
 7N3  N1   C2   C1   113.31  3.000
 7N3  N1   C2   O2   120.94  3.000
 7N3  C1   C2   O2   125.75  3.000
 7N3  C    C1   C6   120.45  3.000
 7N3  C    C1   C2   118.94  3.000
 7N3  C6   C1   C2   120.61  3.000
 7N3  H1   C6   C7   120.47  3.000
 7N3  H1   C6   C1   119.55  3.000
 7N3  C7   C6   C1   119.98  3.000
 7N3  H2   C7   C5   120.04  3.000
 7N3  H2   C7   C6   120.20  3.000
 7N3  C5   C7   C6   119.76  3.000
 7N3  H3   C5   C4   119.54  3.000
 7N3  H3   C5   C7   119.63  3.000
 7N3  C4   C5   C7   120.82  3.000
 7N3  H4   C4   C    118.97  3.000
 7N3  H4   C4   C5   120.96  3.000
 7N3  C    C4   C5   120.07  3.000
 7N3  N    C    C4   118.71  3.000
 7N3  N    C    C1   122.37  3.000
 7N3  C4   C    C1   118.92  3.000
 7N3  H5   N1   C3   119.84  3.000
 7N3  H5   N1   C2   116.50  3.000
 7N3  C3   N1   C2   123.66  3.000
 7N3  S    C3   N    122.16  3.000
 7N3  S    C3   N1   113.74  3.000
 7N3  N    C3   N1   124.09  3.000
 7N3  C3   N    C    117.62  3.000
 7N3  C8   S    C3    99.38  3.000
 7N3  H7   C8   H6   107.61  3.000
 7N3  H7   C8   C9   110.35  3.000
 7N3  H6   C8   C9   110.78  3.000
 7N3  H7   C8   S    110.40  3.000
 7N3  H6   C8   S    110.53  3.000
 7N3  C9   C8   S    107.19  3.000
 7N3  N2   C9   O    122.88  3.000
 7N3  O    C9   C8   123.08  3.000
 7N3  N2   C9   C8   114.04  3.000
 7N3  H8   N2   C10  113.04  3.000
 7N3  H8   N2   C9   122.10  3.000
 7N3  C10  N2   C9   124.85  3.000
 7N3  C13  C10  S1   112.19  3.000
 7N3  S1   C10  N2   122.93  3.000
 7N3  C13  C10  N2   124.87  3.000
 7N3  C12  S1   C10   91.17  3.000
 7N3  H9   C12  C11  127.96  3.000
 7N3  H9   C12  S1   119.76  3.000
 7N3  C11  C12  S1   112.28  3.000
 7N3  H10  C11  C13  124.65  3.000
 7N3  H10  C11  C12  122.28  3.000
 7N3  C13  C11  C12  113.07  3.000
 7N3  C14  C13  C11  126.91  3.000
 7N3  C11  C13  C10  111.29  3.000
 7N3  C14  C13  C10  121.79  3.000
 7N3  N3   C14  O1   121.73  3.000
 7N3  O1   C14  C13  121.28  3.000
 7N3  N3   C14  C13  117.00  3.000
 7N3  H12  N3   H11  116.99  3.000
 7N3  H12  N3   C14  123.34  3.000
 7N3  H11  N3   C14  119.67  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
 7N3  CONST_01  C5   C7   C6   C1     0.00   0.0  0
 7N3  CONST_02  C5   C4   C    C1     0.00   0.0  0
 7N3  CONST_03  C4   C5   C7   C6     0.00   0.0  0
 7N3  CONST_04  C4   C    C1   C6     0.00   0.0  0
 7N3  CONST_05  C    C4   C5   C7     0.00   0.0  0
 7N3  CONST_06  C    C1   C6   C7     0.00   0.0  0
 7N3  CONST_07  C12  C11  C13  C10    0.00   0.0  0
 7N3  CONST_08  C11  C12  S1   C10    0.00   0.0  0
 7N3  CONST_09  C13  C11  C12  S1     0.00   0.0  0
 7N3  CONST_10  C11  C13  C10  S1     0.00   0.0  0
 7N3  CONST_11  C13  C10  S1   C12    0.00   0.0  0
 7N3  CONST_12  N    C3   N1   C2     0.00   0.0  0
 7N3  CONST_13  C3   N1   C2   C1     0.00   0.0  0
 7N3  CONST_14  N1   C3   N    C      0.00   0.0  0
 7N3  CONST_15  C11  C13  C10  N2   180.00   0.0  0
 7N3  CONST_16  C12  S1   C10  N2   180.00   0.0  0
 7N3  CONST_17  C14  C13  C10  S1   180.00   0.0  0
 7N3  CONST_18  C14  C13  C11  C12  180.00   0.0  0
 7N3  CONST_19  C3   N1   C2   O2   180.00   0.0  0
 7N3  CONST_20  S    C3   N1   C2   180.00   0.0  0
 7N3  CONST_21  S    C3   N    C    180.00   0.0  0
 7N3  CONST_22  H1   C6   C1   C2     0.00   0.0  0
 7N3  CONST_23  H2   C7   C6   C1   180.00   0.0  0
 7N3  CONST_24  H4   C4   C    C1   180.00   0.0  0
 7N3  CONST_25  H3   C5   C7   C6   180.00   0.0  0
 7N3  CONST_26  H10  C11  C13  C10  180.00   0.0  0
 7N3  CONST_27  H9   C12  S1   C10  180.00   0.0  0
 7N3  CONST_28  H5   N1   C2   C1   180.00   0.0  0
 7N3  CONST_29  N3   C14  C13  C10  180.00   0.0  0
 7N3  CONST_30  C13  C10  N2   C9   180.00   0.0  0
 7N3  CONST_31  S1   C10  N2   C9     0.00   0.0  0
 7N3  CONST_32  H8   N2   C10  S1   180.00   0.0  0
 7N3  CONST_33  C10  N2   C9   C8   180.00   0.0  0
 7N3  CONST_34  C10  N2   C9   O      0.00   0.0  0
 7N3  CONST_35  H11  N3   C14  C13  180.00   0.0  0
 7N3  CONST_36  H12  N3   C14  C13    0.00   0.0  0
 7N3  Var_01    C9   C8   S    C3   179.78  30.0  1
 7N3  Var_02    N2   C9   C8   S    177.47  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
 7N3  plan-1  O2   0.020
 7N3  plan-1  C2   0.020
 7N3  plan-1  C1   0.020
 7N3  plan-1  C6   0.020
 7N3  plan-1  C7   0.020
 7N3  plan-1  C5   0.020
 7N3  plan-1  C4   0.020
 7N3  plan-1  C    0.020
 7N3  plan-1  N1   0.020
 7N3  plan-1  C3   0.020
 7N3  plan-1  N    0.020
 7N3  plan-1  S    0.020
 7N3  plan-1  H1   0.020
 7N3  plan-1  H2   0.020
 7N3  plan-1  H3   0.020
 7N3  plan-1  H4   0.020
 7N3  plan-1  H5   0.020
 7N3  plan-2  C8   0.020
 7N3  plan-2  C9   0.020
 7N3  plan-2  O    0.020
 7N3  plan-2  N2   0.020
 7N3  plan-2  C10  0.020
 7N3  plan-2  H8   0.020
 7N3  plan-3  N2   0.020
 7N3  plan-3  C10  0.020
 7N3  plan-3  S1   0.020
 7N3  plan-3  C12  0.020
 7N3  plan-3  C11  0.020
 7N3  plan-3  C13  0.020
 7N3  plan-3  C14  0.020
 7N3  plan-3  O1   0.020
 7N3  plan-3  N3   0.020
 7N3  plan-3  H9   0.020
 7N3  plan-3  H10  0.020
 7N3  plan-3  H11  0.020
 7N3  plan-3  H12  0.020

