# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 16:32:44 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: 4-[(2-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxyphenyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cccc(c1O)c2nnc3N(Cc4ccccc4Cl)C(=O)c5ccccc5n23
#
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
 DZV  DZV  4-[(2-chlorophenyl)methyl]-1-(2-hydroxy-3-methoxyphenyl)[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one  ligand  48  31  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_DZV
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
 DZV  C2   C   CH2   0  -0.371  -3.0686  -0.3581   0.8293
 DZV  C3   C   CR6   0   0.179  -3.6517   0.5397  -0.2329
 DZV  C4   C   CR6   0  -0.095  -4.9264   1.0754  -0.0637
 DZV  C5   C   CR16  0  -0.198  -5.5092   1.9063  -1.0066
 DZV  C6   C   CR16  0  -0.276  -4.8068   2.2218  -2.1599
 DZV  C7   C   CR16  0  -0.229  -3.5358   1.7040  -2.3536
 DZV  C8   C   CR16  0  -0.312  -2.9696   0.8726  -1.3978
 DZV  C11  C   CR66  0   0.425   0.9006  -1.7061   0.0320
 DZV  C12  C   CR16  0  -0.281   2.1930  -2.1981  -0.1062
 DZV  C13  C   CR16  0  -0.239   2.3874  -3.4285  -0.7071
 DZV  C14  C   CR16  0  -0.245   1.3116  -4.1798  -1.1688
 DZV  C17  C   CR6   0  -0.146   2.8308   0.6961   1.0406
 DZV  C18  C   CR6   0   0.274   3.4427   0.8710  -0.1943
 DZV  C19  C   CR6   0   0.322   4.8348   1.0420  -0.2621
 DZV  C20  C   CH3   0  -0.434   6.7150   1.3612  -1.6773
 DZV  C21  C   CR16  0  -0.376   5.5824   1.0521   0.9041
 DZV  C22  C   CR16  0  -0.263   4.9576   0.8937   2.1396
 DZV  C23  C   CR16  0  -0.273   3.5905   0.7188   2.2114
 DZV  N1   N   N     0  -0.664   0.6081  -0.4719   0.6180
 DZV  C1   C   CR56  0   0.710  -0.6672  -0.0868   0.8813
 DZV  N2   N   NR6   0  -0.626  -1.7403  -0.8477   0.5103
 DZV  CL1  CL  CL    0  -0.120  -5.8255   0.6986   1.3742
 DZV  C9   C   CR6   0   0.581  -1.5842  -2.0225  -0.1917
 DZV  C10  C   CR66  0  -0.140  -0.1926  -2.4649  -0.3967
 DZV  C15  C   CR16  0  -0.276   0.0285  -3.6998  -1.0054
 DZV  O1   O   O     0  -0.431  -2.5463  -2.6487  -0.5847
 DZV  N3   N   N     0  -0.355  -0.7022   1.0596   1.4859
 DZV  N4   N   N     0  -0.303   0.5886   1.4615   1.6244
 DZV  C16  C   CR5   0   0.437   1.3725   0.5685   1.1071
 DZV  O2   O   O2    0  -0.488   5.3197   1.1926  -1.5106
 DZV  O3   O   OH1   0  -0.612   2.6753   0.8568  -1.2962
 DZV  H1   H   HCH2  0   0.299  -3.0078   0.1740   1.7787
 DZV  H2   H   HCH2  0   0.301  -3.7140  -1.2196   0.9945
 DZV  H3   H   HCR6  0   0.282  -6.5014   2.3030  -0.8401
 DZV  H4   H   HCR6  0   0.270  -5.2570   2.8699  -2.8995
 DZV  H5   H   HCR6  0   0.266  -2.9793   1.9453  -3.2492
 DZV  H6   H   HCR6  0   0.251  -1.9765   0.4831  -1.5770
 DZV  H7   H   HCR6  0   0.291   3.0459  -1.6503   0.2612
 DZV  H8   H   HCR6  0   0.282   3.3956  -3.8054  -0.8122
 DZV  H9   H   HCR6  0   0.275   1.4789  -5.1375  -1.6414
 DZV  H10  H   HCH3  0   0.265   6.8884   1.4635  -2.7451
 DZV  H11  H   HCH3  0   0.234   7.0746   2.2600  -1.1710
 DZV  H12  H   HCH3  0   0.234   7.2722   0.4970  -1.3077
 DZV  H13  H   HCR6  0   0.291   6.6555   1.1837   0.8693
 DZV  H14  H   HCR6  0   0.264   5.5543   0.9074   3.0410
 DZV  H15  H   HCR6  0   0.262   3.0990   0.5866   3.1659
 DZV  H16  H   HCR6  0   0.277  -0.8193  -4.2813  -1.3402
 DZV  H17  H   HOH1  0   0.480   3.2200   0.9412  -2.0892

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
 DZV  C20  O2   single    1.415  0.020  1.415
 DZV  O2   C19  single    1.348  0.020  1.348
 DZV  O3   C18  single    1.343  0.020  1.343
 DZV  C19  C18  aromatic  1.404  0.020  1.404
 DZV  C19  C21  aromatic  1.385  0.020  1.385
 DZV  C18  C17  aromatic  1.389  0.020  1.389
 DZV  C21  C22  aromatic  1.394  0.020  1.394
 DZV  C17  C16  single    1.465  0.020  1.465
 DZV  C17  C23  aromatic  1.396  0.020  1.396
 DZV  C22  C23  aromatic  1.380  0.020  1.380
 DZV  N4   C16  aromatic  1.296  0.020  1.296
 DZV  N4   N3   aromatic  1.359  0.020  1.359
 DZV  C16  N1   aromatic  1.381  0.020  1.381
 DZV  N1   C11  aromatic  1.397  0.020  1.397
 DZV  N1   C1   aromatic  1.358  0.020  1.358
 DZV  N3   C1   aromatic  1.297  0.020  1.297
 DZV  C12  C11  aromatic  1.390  0.020  1.390
 DZV  C12  C13  aromatic  1.383  0.020  1.383
 DZV  C11  C10  aromatic  1.398  0.020  1.398
 DZV  C1   N2   single    1.367  0.020  1.367
 DZV  C13  C14  aromatic  1.391  0.020  1.391
 DZV  C10  C9   single    1.475  0.020  1.475
 DZV  C10  C15  aromatic  1.394  0.020  1.394
 DZV  N2   C2   single    1.451  0.020  1.451
 DZV  N2   C9   single    1.377  0.020  1.377
 DZV  C14  C15  aromatic  1.380  0.020  1.380
 DZV  C2   C3   single    1.508  0.020  1.508
 DZV  C9   O1   double    1.213  0.020  1.213
 DZV  CL1  C4   single    1.737  0.020  1.737
 DZV  C3   C4   aromatic  1.393  0.020  1.393
 DZV  C3   C8   aromatic  1.390  0.020  1.390
 DZV  C4   C5   aromatic  1.385  0.020  1.385
 DZV  C8   C7   aromatic  1.388  0.020  1.388
 DZV  C5   C6   aromatic  1.387  0.020  1.387
 DZV  C7   C6   aromatic  1.386  0.020  1.386
 DZV  C2   H1   single    0.970  0.020  1.090
 DZV  C2   H2   single    0.970  0.020  1.090
 DZV  C5   H3   single    0.930  0.020  1.080
 DZV  C6   H4   single    0.930  0.020  1.080
 DZV  C7   H5   single    0.930  0.020  1.080
 DZV  C8   H6   single    0.930  0.020  1.080
 DZV  C12  H7   single    0.930  0.020  1.080
 DZV  C13  H8   single    0.930  0.020  1.080
 DZV  C14  H9   single    0.930  0.020  1.080
 DZV  C20  H10  single    0.970  0.020  1.090
 DZV  C20  H11  single    0.970  0.020  1.090
 DZV  C20  H12  single    0.970  0.020  1.090
 DZV  C21  H13  single    0.930  0.020  1.080
 DZV  C22  H14  single    0.930  0.020  1.080
 DZV  C23  H15  single    0.930  0.020  1.080
 DZV  C15  H16  single    0.930  0.020  1.080
 DZV  O3   H17  single    0.850  0.020  0.980

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
 DZV  H2   C2   H1   106.69  3.000
 DZV  H2   C2   N2   107.99  3.000
 DZV  H1   C2   N2   107.76  3.000
 DZV  H2   C2   C3   110.40  3.000
 DZV  H1   C2   C3   110.15  3.000
 DZV  N2   C2   C3   113.57  3.000
 DZV  C8   C3   C4   117.30  3.000
 DZV  C8   C3   C2   122.89  3.000
 DZV  C4   C3   C2   119.81  3.000
 DZV  CL1  C4   C5   118.41  3.000
 DZV  C5   C4   C3   122.21  3.000
 DZV  CL1  C4   C3   119.39  3.000
 DZV  H3   C5   C6   120.61  3.000
 DZV  H3   C5   C4   120.08  3.000
 DZV  C6   C5   C4   119.30  3.000
 DZV  H4   C6   C7   120.66  3.000
 DZV  H4   C6   C5   119.62  3.000
 DZV  C7   C6   C5   119.72  3.000
 DZV  H5   C7   C8   119.61  3.000
 DZV  H5   C7   C6   120.28  3.000
 DZV  C8   C7   C6   120.12  3.000
 DZV  H6   C8   C7   118.44  3.000
 DZV  H6   C8   C3   120.20  3.000
 DZV  C7   C8   C3   121.36  3.000
 DZV  C10  C11  N1   116.38  3.000
 DZV  C10  C11  C12  120.30  3.000
 DZV  N1   C11  C12  123.30  3.000
 DZV  H7   C12  C13  119.26  3.000
 DZV  H7   C12  C11  121.46  3.000
 DZV  C13  C12  C11  119.26  3.000
 DZV  H8   C13  C14  120.03  3.000
 DZV  H8   C13  C12  118.90  3.000
 DZV  C14  C13  C12  121.06  3.000
 DZV  H9   C14  C15  120.26  3.000
 DZV  H9   C14  C13  120.26  3.000
 DZV  C15  C14  C13  119.47  3.000
 DZV  C16  C17  C23  120.33  3.000
 DZV  C23  C17  C18  120.25  3.000
 DZV  C16  C17  C18  119.32  3.000
 DZV  O3   C18  C19  121.88  3.000
 DZV  C19  C18  C17  119.66  3.000
 DZV  O3   C18  C17  118.45  3.000
 DZV  O2   C19  C21  125.79  3.000
 DZV  C21  C19  C18  119.69  3.000
 DZV  O2   C19  C18  114.52  3.000
 DZV  H12  C20  H11  109.03  3.000
 DZV  H12  C20  H10  108.99  3.000
 DZV  H11  C20  H10  108.99  3.000
 DZV  H12  C20  O2   111.63  3.000
 DZV  H11  C20  O2   111.58  3.000
 DZV  H10  C20  O2   106.52  3.000
 DZV  H13  C21  C22  119.16  3.000
 DZV  H13  C21  C19  120.60  3.000
 DZV  C22  C21  C19  120.23  3.000
 DZV  H14  C22  C23  120.33  3.000
 DZV  H14  C22  C21  119.36  3.000
 DZV  C23  C22  C21  120.31  3.000
 DZV  H15  C23  C22  120.76  3.000
 DZV  H15  C23  C17  119.40  3.000
 DZV  C22  C23  C17  119.84  3.000
 DZV  C16  N1   C1   103.75  3.000
 DZV  C1   N1   C11  121.90  3.000
 DZV  C16  N1   C11  134.29  3.000
 DZV  N3   C1   N2   126.70  3.000
 DZV  N2   C1   N1   121.79  3.000
 DZV  N3   C1   N1   111.50  3.000
 DZV  C9   N2   C1   121.61  3.000
 DZV  C9   N2   C2   120.23  3.000
 DZV  C1   N2   C2   118.11  3.000
 DZV  O1   C9   C10  123.26  3.000
 DZV  O1   C9   N2   121.03  3.000
 DZV  C10  C9   N2   115.70  3.000
 DZV  C15  C10  C9   118.43  3.000
 DZV  C15  C10  C11  119.38  3.000
 DZV  C9   C10  C11  122.17  3.000
 DZV  H16  C15  C10  119.15  3.000
 DZV  H16  C15  C14  120.36  3.000
 DZV  C10  C15  C14  120.48  3.000
 DZV  N4   N3   C1   106.46  3.000
 DZV  C16  N4   N3   109.28  3.000
 DZV  N4   C16  N1   109.01  3.000
 DZV  N1   C16  C17  126.91  3.000
 DZV  N4   C16  C17  124.07  3.000
 DZV  C20  O2   C19  118.50  3.000
 DZV  H17  O3   C18  110.52  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
 DZV  CONST_01  C6   C5   C4   C3      0.00   0.0  0
 DZV  CONST_02  C6   C7   C8   C3      0.00   0.0  0
 DZV  CONST_03  C7   C8   C3   C4      0.00   0.0  0
 DZV  CONST_04  C7   C6   C5   C4      0.00   0.0  0
 DZV  CONST_05  C8   C3   C4   C5      0.00   0.0  0
 DZV  CONST_06  C8   C7   C6   C5      0.00   0.0  0
 DZV  CONST_07  C17  C16  N1   C11     0.00   0.0  0
 DZV  CONST_08  N4   C16  N1   C11   180.00   0.0  0
 DZV  CONST_09  N3   C1   N1   C11   180.00   0.0  0
 DZV  CONST_10  C14  C13  C12  C11     0.00   0.0  0
 DZV  CONST_11  C14  C15  C10  C11     0.00   0.0  0
 DZV  CONST_12  C16  N1   C11  C12     0.00   0.0  0
 DZV  CONST_13  C1   N1   C11  C12   180.00   0.0  0
 DZV  CONST_14  C15  C10  C11  C12     0.00   0.0  0
 DZV  CONST_15  C15  C14  C13  C12     0.00   0.0  0
 DZV  CONST_16  N1   C11  C12  C13   180.00   0.0  0
 DZV  CONST_17  C10  C11  C12  C13     0.00   0.0  0
 DZV  CONST_18  C10  C15  C14  C13     0.00   0.0  0
 DZV  CONST_19  C21  C19  C18  C17     0.00   0.0  0
 DZV  CONST_20  N3   N4   C16  C17   180.00   0.0  0
 DZV  CONST_21  C1   N1   C16  C17   180.00   0.0  0
 DZV  CONST_22  C21  C22  C23  C17     0.00   0.0  0
 DZV  CONST_23  C22  C21  C19  C18     0.00   0.0  0
 DZV  CONST_26  C22  C23  C17  C18     0.00   0.0  0
 DZV  CONST_27  C16  C17  C18  C19   180.00   0.0  0
 DZV  CONST_28  C23  C17  C18  C19     0.00   0.0  0
 DZV  CONST_29  C23  C22  C21  C19     0.00   0.0  0
 DZV  CONST_30  C16  C17  C23  C22   180.00   0.0  0
 DZV  CONST_33  N3   N4   C16  N1      0.00   0.0  0
 DZV  CONST_34  C15  C10  C11  N1    180.00   0.0  0
 DZV  CONST_35  N4   N3   C1   N1      0.00   0.0  0
 DZV  CONST_36  N4   C16  N1   C1      0.00   0.0  0
 DZV  CONST_37  C10  C11  N1   C1      0.00   0.0  0
 DZV  CONST_38  C16  N4   N3   C1      0.00   0.0  0
 DZV  CONST_39  C16  N1   C11  C10   180.00   0.0  0
 DZV  CONST_40  C16  N1   C1   N3      0.00   0.0  0
 DZV  CONST_41  C10  C9   N2   C1      0.00   0.0  0
 DZV  CONST_42  C5   C4   C3   C2    180.00   0.0  0
 DZV  CONST_43  C7   C8   C3   C2    180.00   0.0  0
 DZV  CONST_44  CL1  C4   C5   C6    180.00   0.0  0
 DZV  CONST_45  CL1  C4   C3   C8    180.00   0.0  0
 DZV  CONST_46  O2   C19  C18  C17   180.00   0.0  0
 DZV  CONST_47  O3   C18  C19  C21   180.00   0.0  0
 DZV  CONST_48  O2   C19  C21  C22   180.00   0.0  0
 DZV  CONST_49  O3   C18  C17  C23   180.00   0.0  0
 DZV  CONST_50  O3   C18  C17  C16     0.00   0.0  0
 DZV  CONST_51  C10  C9   N2   C2    180.00   0.0  0
 DZV  CONST_52  O1   C9   N2   C1    180.00   0.0  0
 DZV  CONST_53  H3   C5   C4   C3    180.00   0.0  0
 DZV  CONST_54  H5   C7   C8   C3    180.00   0.0  0
 DZV  CONST_55  H6   C8   C3   C4    180.00   0.0  0
 DZV  CONST_56  H4   C6   C5   C4    180.00   0.0  0
 DZV  CONST_57  H8   C13  C12  C11   180.00   0.0  0
 DZV  CONST_58  H16  C15  C10  C11   180.00   0.0  0
 DZV  CONST_59  H9   C14  C13  C12   180.00   0.0  0
 DZV  CONST_60  H7   C12  C13  C14   180.00   0.0  0
 DZV  CONST_61  H14  C22  C23  C17   180.00   0.0  0
 DZV  CONST_62  H13  C21  C19  C18   180.00   0.0  0
 DZV  CONST_63  H15  C23  C17  C18   180.00   0.0  0
 DZV  CONST_64  O1   C9   N2   C2      0.00   0.0  0
 DZV  Var_01    C1   N2   C2   C3     88.22  30.0  1
 DZV  Var_02    N2   C2   C3   C4    179.55  30.0  3
 DZV  Var_03    C21  C19  O2   C20     0.85  30.0  2
 DZV  Var_04    H10  C20  O2   C19  -179.98  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
 DZV  plan-1  C2   0.020
 DZV  plan-1  C3   0.020
 DZV  plan-1  C4   0.020
 DZV  plan-1  C5   0.020
 DZV  plan-1  C6   0.020
 DZV  plan-1  C7   0.020
 DZV  plan-1  C8   0.020
 DZV  plan-1  CL1  0.020
 DZV  plan-1  H3   0.020
 DZV  plan-1  H4   0.020
 DZV  plan-1  H5   0.020
 DZV  plan-1  H6   0.020
 DZV  plan-2  C17  0.020
 DZV  plan-2  C18  0.020
 DZV  plan-2  C19  0.020
 DZV  plan-2  C21  0.020
 DZV  plan-2  C22  0.020
 DZV  plan-2  C23  0.020
 DZV  plan-2  C16  0.020
 DZV  plan-2  O2   0.020
 DZV  plan-2  O3   0.020
 DZV  plan-2  H13  0.020
 DZV  plan-2  H14  0.020
 DZV  plan-2  H15  0.020
 DZV  plan-3  C2   0.020
 DZV  plan-3  C11  0.020
 DZV  plan-3  C12  0.020
 DZV  plan-3  C13  0.020
 DZV  plan-3  C14  0.020
 DZV  plan-3  C17  0.020
 DZV  plan-3  N1   0.020
 DZV  plan-3  C1   0.020
 DZV  plan-3  N2   0.020
 DZV  plan-3  C9   0.020
 DZV  plan-3  C10  0.020
 DZV  plan-3  C15  0.020
 DZV  plan-3  O1   0.020
 DZV  plan-3  N3   0.020
 DZV  plan-3  N4   0.020
 DZV  plan-3  C16  0.020
 DZV  plan-3  H7   0.020
 DZV  plan-3  H8   0.020
 DZV  plan-3  H9   0.020
 DZV  plan-3  H16  0.020

