# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 10:28:27 2021
#   Inital geometry file: a 105 line input string
#   Ligand name: 6-chloranyl-3-[(2-pentyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCc1scc(CN2C=Nc3ccc(Cl)cc3C2=O)n1
#
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
 QAE  QAE  6-chloranyl-3-[(2-pentyl-1,3-thiazol-4-yl)methyl]quinazolin-4-one  ligand  41  23  .  2022-07-22  2022-07-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_QAE
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
 QAE  S1   S   S2    0   0.212  95.7318  48.4866  11.7111
 QAE  C2   C   CH3   0  -0.669  98.5600  46.5127   8.1520
 QAE  C3   C   CH2   0  -0.425  97.4061  46.8437   7.2137
 QAE  C4   C   CH2   0  -0.416  96.2244  47.5181   7.9037
 QAE  C5   C   CH2   0  -0.441  96.5494  48.8890   8.4849
 QAE  C7   C   CR5   0   0.064  94.7948  48.7637  10.2771
 QAE  C9   C   CH2   0  -0.420  92.1734  46.7016  11.6031
 QAE  C10  C   CR16  0   0.157  91.1585  46.2383   9.4390
 QAE  C11  C   CR66  0   0.252  91.5884  44.3995   8.1884
 QAE  C12  C   CR16  0  -0.317  91.3870  43.6690   7.0091
 QAE  C16  C   CR66  0  -0.108  92.4451  43.8803   9.1672
 QAE  C6   C   CH2   0  -0.514  95.3409  49.5633   9.1425
 QAE  N1   N   N     0  -0.380  93.6445  48.1734  10.2898
 QAE  C8   C   CR5   0   0.352  93.4509  47.4598  11.4405
 QAE  N2   N   NR6   0  -0.509  91.9567  45.8197  10.4609
 QAE  N3   N   N     0  -0.464  90.9443  45.6020   8.3489
 QAE  C13  C   CR16  0  -0.192  92.0226  42.4646   6.8178
 QAE  C14  C   CR6   0  -0.045  92.8755  41.9660   7.8076
 QAE  CL1  CL  CL    0  -0.116  93.6678  40.4502   7.5487
 QAE  C15  C   CR16  0  -0.233  93.0930  42.6576   8.9754
 QAE  C17  C   CR6   0   0.605  92.6683  44.6341  10.3968
 QAE  O1   O   O     0  -0.444  93.4032  44.2869  11.3009
 QAE  C18  C   CR15  0  -0.540  94.4723  47.5035  12.3302
 QAE  H5   H   HCH3  0   0.229  99.3426  45.9583   7.6331
 QAE  H3   H   HCH3  0   0.221  99.0193  47.4090   8.5703
 QAE  H4   H   HCH3  0   0.216  98.2203  45.8988   8.9889
 QAE  H6   H   HCH2  0   0.212  97.7645  47.4806   6.3987
 QAE  H7   H   HCH2  0   0.223  97.0554  45.9217   6.7422
 QAE  H8   H   HCH2  0   0.222  95.4029  47.6246   7.1887
 QAE  H9   H   HCH2  0   0.215  95.8502  46.8599   8.6951
 QAE  H10  H   HCH2  0   0.226  97.3574  48.8123   9.2174
 QAE  H11  H   HCH2  0   0.237  96.9210  49.5441   7.6920
 QAE  H15  H   HCH2  0   0.299  91.3253  47.3855  11.6530
 QAE  H14  H   HCH2  0   0.297  92.1752  46.1177  12.5206
 QAE  H16  H   HCR6  0   0.297  90.6719  47.1925   9.6015
 QAE  H17  H   HCR6  0   0.279  90.7263  44.0666   6.2505
 QAE  H12  H   HCH2  0   0.272  95.6224  50.5591   9.4931
 QAE  H13  H   HCH2  0   0.260  94.5380  49.6911   8.4140
 QAE  H18  H   HCR6  0   0.292  91.8646  41.9063   5.9052
 QAE  H19  H   HCR6  0   0.288  93.7523  42.2676   9.7387
 QAE  H20  H   HCR5  0   0.305  94.5452  47.0140  13.2885

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
 QAE  C3   C2   single    1.524  0.020  1.524
 QAE  C3   C4   single    1.526  0.020  1.526
 QAE  C12  C13  aromatic  1.375  0.020  1.375
 QAE  C12  C11  aromatic  1.402  0.020  1.402
 QAE  C13  C14  aromatic  1.398  0.020  1.398
 QAE  N3   C11  single    1.374  0.020  1.374
 QAE  N3   C10  double    1.280  0.020  1.280
 QAE  C4   C5   single    1.524  0.020  1.524
 QAE  C11  C16  aromatic  1.401  0.020  1.401
 QAE  C14  CL1  single    1.730  0.020  1.730
 QAE  C14  C15  aromatic  1.375  0.020  1.375
 QAE  C6   C5   single    1.532  0.020  1.532
 QAE  C6   C7   single    1.492  0.020  1.492
 QAE  C10  N2   single    1.363  0.020  1.363
 QAE  C16  C15  aromatic  1.397  0.020  1.397
 QAE  C16  C17  single    1.459  0.020  1.459
 QAE  N1   C7   aromatic  1.293  0.020  1.293
 QAE  N1   C8   aromatic  1.368  0.020  1.368
 QAE  C7   S1   aromatic  1.735  0.020  1.735
 QAE  N2   C17  single    1.384  0.020  1.384
 QAE  N2   C9   single    1.459  0.020  1.459
 QAE  C17  O1   double    1.216  0.020  1.216
 QAE  C8   C9   single    1.494  0.020  1.494
 QAE  C8   C18  aromatic  1.355  0.020  1.355
 QAE  S1   C18  aromatic  1.713  0.020  1.713
 QAE  C2   H5   single    0.970  0.020  1.090
 QAE  C2   H3   single    0.970  0.020  1.090
 QAE  C2   H4   single    0.970  0.020  1.090
 QAE  C3   H6   single    0.970  0.020  1.090
 QAE  C3   H7   single    0.970  0.020  1.090
 QAE  C4   H8   single    0.970  0.020  1.090
 QAE  C4   H9   single    0.970  0.020  1.090
 QAE  C5   H10  single    0.970  0.020  1.090
 QAE  C5   H11  single    0.970  0.020  1.090
 QAE  C9   H15  single    0.970  0.020  1.090
 QAE  C9   H14  single    0.970  0.020  1.090
 QAE  C10  H16  single    0.930  0.020  1.080
 QAE  C12  H17  single    0.930  0.020  1.080
 QAE  C6   H12  single    0.970  0.020  1.090
 QAE  C6   H13  single    0.970  0.020  1.090
 QAE  C13  H18  single    0.930  0.020  1.080
 QAE  C15  H19  single    0.930  0.020  1.080
 QAE  C18  H20  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
 QAE  C18  S1   C7    89.62  3.000
 QAE  H4   C2   H3   107.40  3.000
 QAE  H4   C2   H5   107.59  3.000
 QAE  H3   C2   H5   107.34  3.000
 QAE  H4   C2   C3   111.00  3.000
 QAE  H3   C2   C3   112.13  3.000
 QAE  H5   C2   C3   111.16  3.000
 QAE  H7   C3   H6   105.94  3.000
 QAE  H7   C3   C4   108.63  3.000
 QAE  H6   C3   C4   109.46  3.000
 QAE  H7   C3   C2   108.99  3.000
 QAE  H6   C3   C2   109.69  3.000
 QAE  C4   C3   C2   113.84  3.000
 QAE  H9   C4   H8   105.91  3.000
 QAE  H9   C4   C5   109.74  3.000
 QAE  H8   C4   C5   108.77  3.000
 QAE  H9   C4   C3   109.01  3.000
 QAE  H8   C4   C3   109.21  3.000
 QAE  C5   C4   C3   113.89  3.000
 QAE  H11  C5   H10  106.06  3.000
 QAE  H11  C5   C6   108.39  3.000
 QAE  H10  C5   C6   109.04  3.000
 QAE  H11  C5   C4   109.56  3.000
 QAE  H10  C5   C4   110.49  3.000
 QAE  C6   C5   C4   113.04  3.000
 QAE  N1   C7   C6   125.31  3.000
 QAE  N1   C7   S1   113.53  3.000
 QAE  C6   C7   S1   121.10  3.000
 QAE  H14  C9   H15  107.42  3.000
 QAE  H14  C9   N2   109.64  3.000
 QAE  H15  C9   N2   107.42  3.000
 QAE  H14  C9   C8   111.27  3.000
 QAE  H15  C9   C8   110.58  3.000
 QAE  N2   C9   C8   110.39  3.000
 QAE  H16  C10  N3   119.35  3.000
 QAE  H16  C10  N2   114.92  3.000
 QAE  N3   C10  N2   125.72  3.000
 QAE  N3   C11  C16  121.99  3.000
 QAE  C16  C11  C12  118.86  3.000
 QAE  N3   C11  C12  119.16  3.000
 QAE  H17  C12  C13  120.44  3.000
 QAE  H17  C12  C11  119.09  3.000
 QAE  C13  C12  C11  120.47  3.000
 QAE  C17  C16  C15  119.79  3.000
 QAE  C17  C16  C11  119.40  3.000
 QAE  C15  C16  C11  120.81  3.000
 QAE  H13  C6   H12  107.27  3.000
 QAE  H13  C6   C7   107.52  3.000
 QAE  H12  C6   C7   109.81  3.000
 QAE  H13  C6   C5   110.20  3.000
 QAE  H12  C6   C5   109.61  3.000
 QAE  C7   C6   C5   112.29  3.000
 QAE  C8   N1   C7   111.87  3.000
 QAE  C18  C8   N1   115.39  3.000
 QAE  C18  C8   C9   126.10  3.000
 QAE  N1   C8   C9   118.51  3.000
 QAE  C17  N2   C10  121.98  3.000
 QAE  C17  N2   C9   118.53  3.000
 QAE  C10  N2   C9   119.23  3.000
 QAE  C11  N3   C10  117.14  3.000
 QAE  H18  C13  C14  120.15  3.000
 QAE  H18  C13  C12  120.13  3.000
 QAE  C14  C13  C12  119.71  3.000
 QAE  C15  C14  CL1  119.71  3.000
 QAE  C15  C14  C13  121.23  3.000
 QAE  CL1  C14  C13  119.07  3.000
 QAE  H19  C15  C14  120.98  3.000
 QAE  H19  C15  C16  120.10  3.000
 QAE  C14  C15  C16  118.92  3.000
 QAE  O1   C17  N2   121.39  3.000
 QAE  O1   C17  C16  124.86  3.000
 QAE  N2   C17  C16  113.75  3.000
 QAE  H20  C18  C8   128.29  3.000
 QAE  H20  C18  S1   122.12  3.000
 QAE  C8   C18  S1   109.59  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
 QAE  CONST_01  C8   N1   C7   S1     0.00   0.0  0
 QAE  CONST_02  N1   C8   C18  S1     0.00   0.0  0
 QAE  CONST_03  C18  C8   N1   C7     0.00   0.0  0
 QAE  CONST_04  C8   C18  S1   C7     0.00   0.0  0
 QAE  CONST_05  C14  C13  C12  C11    0.00   0.0  0
 QAE  CONST_06  C14  C15  C16  C11    0.00   0.0  0
 QAE  CONST_07  C15  C14  C13  C12    0.00   0.0  0
 QAE  CONST_08  C15  C16  C11  C12    0.00   0.0  0
 QAE  CONST_09  C13  C12  C11  C16    0.00   0.0  0
 QAE  CONST_10  C13  C14  C15  C16    0.00   0.0  0
 QAE  CONST_11  C18  S1   C7   N1     0.00   0.0  0
 QAE  CONST_12  C16  C17  N2   C10    0.00   0.0  0
 QAE  CONST_13  N2   C10  N3   C11    0.00   0.0  0
 QAE  CONST_14  C17  N2   C10  N3     0.00   0.0  0
 QAE  CONST_15  C9   C8   C18  S1   180.00   0.0  0
 QAE  CONST_16  C9   C8   N1   C7   180.00   0.0  0
 QAE  CONST_17  CL1  C14  C13  C12  180.00   0.0  0
 QAE  CONST_18  CL1  C14  C15  C16  180.00   0.0  0
 QAE  CONST_19  C8   N1   C7   C6   180.00   0.0  0
 QAE  CONST_20  C18  S1   C7   C6   180.00   0.0  0
 QAE  CONST_21  N3   C10  N2   C9   180.00   0.0  0
 QAE  CONST_22  C16  C17  N2   C9   180.00   0.0  0
 QAE  CONST_23  O1   C17  N2   C10  180.00   0.0  0
 QAE  CONST_24  H20  C18  S1   C7   180.00   0.0  0
 QAE  CONST_25  H18  C13  C12  C11  180.00   0.0  0
 QAE  CONST_26  H19  C15  C16  C11  180.00   0.0  0
 QAE  CONST_27  H17  C12  C11  C16  180.00   0.0  0
 QAE  CONST_28  H16  C10  N3   C11  180.00   0.0  0
 QAE  CONST_29  O1   C17  N2   C9     0.00   0.0  0
 QAE  Var_01    C8   C9   N2   C10  -96.54  30.0  3
 QAE  Var_02    N2   C9   C8   N1    53.63  30.0  2
 QAE  Var_03    C5   C6   C7   S1    64.80  30.0  2
 QAE  Var_04    C7   C6   C5   C4    60.55  30.0  2
 QAE  Var_05    C5   C4   C3   C2    64.15  30.0  3
 QAE  Var_06    C6   C5   C4   C3   178.58  30.0  3
 QAE  Var_07    H5   C2   C3   C4   175.19  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
 QAE  plan-1  S1   0.020
 QAE  plan-1  C7   0.020
 QAE  plan-1  C9   0.020
 QAE  plan-1  C6   0.020
 QAE  plan-1  N1   0.020
 QAE  plan-1  C8   0.020
 QAE  plan-1  C18  0.020
 QAE  plan-1  H20  0.020
 QAE  plan-2  C9   0.020
 QAE  plan-2  C10  0.020
 QAE  plan-2  C11  0.020
 QAE  plan-2  C12  0.020
 QAE  plan-2  C16  0.020
 QAE  plan-2  N2   0.020
 QAE  plan-2  N3   0.020
 QAE  plan-2  C13  0.020
 QAE  plan-2  C14  0.020
 QAE  plan-2  CL1  0.020
 QAE  plan-2  C15  0.020
 QAE  plan-2  C17  0.020
 QAE  plan-2  O1   0.020
 QAE  plan-2  H16  0.020
 QAE  plan-2  H17  0.020
 QAE  plan-2  H18  0.020
 QAE  plan-2  H19  0.020

