# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 18:34:37 2022
#   Inital geometry file: a 94 line input string
#   Ligand name: (4R,10aP)-8-chloro-2-methyl-9-(3-methylpyridin-4-yl)[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nn2C(=O)Nc3cc(Cl)c(cc3c2n1)c4ccncc4C
#
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
 YQ7  YQ7  "(4R,10aP)-8-chloro-2-methyl-9-(3-methylpyridin-4-yl)[1,2,4]triazolo[1,5-c]quinazolin-5(6H)-one"
  ligand  35  23  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_YQ7
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
 YQ7  N1   N   NR16  0  -0.776  16.3876  21.8038  -2.4814
 YQ7  N3   N   N     0  -0.257  18.0778  23.3076   0.2691
 YQ7  C4   C   CR16  0  -0.261  15.2863  19.6708  -2.6519
 YQ7  C5   C   CR66  0   0.403  15.9998  20.6086  -1.9105
 YQ7  C6   C   CR66  0  -0.040  16.3261  20.3364  -0.5794
 YQ7  C7   C   CR6   0   0.688  17.0819  22.8039  -1.8702
 YQ7  C8   C   CR56  0   0.583  17.0643  21.3492   0.1139
 YQ7  C13  C   CR16  0  -0.100  13.2604  15.5072   1.0230
 YQ7  C15  C   CR16  0  -0.345  15.7391  15.8788   0.0314
 YQ7  C1   C   CR16  0  -0.353  15.9361  19.1334   0.0025
 YQ7  C11  C   CR6   0   0.128  14.8227  16.9148  -0.0821
 YQ7  C12  C   CR6   0  -0.005  13.5358  16.7361   0.4301
 YQ7  C14  C   CR16  0  -0.062  15.3469  14.6982   0.6432
 YQ7  C16  C   CH3   0  -0.741  12.4946  17.8096   0.3677
 YQ7  C2   C   CR6   0   0.126  15.2242  18.1924  -0.7155
 YQ7  C3   C   CR6   0  -0.101  14.9138  18.4874  -2.0488
 YQ7  C9   C   CR5   0   0.331  18.1342  22.6241   1.3854
 YQ7  N2   N   N     0  -0.454  17.3916  22.4902  -0.5457
 YQ7  N4   N   N     0  -0.462  17.5214  21.4085   1.3349
 YQ7  N5   N   N     0  -0.397  14.1285  14.5100   1.1310
 YQ7  O1   O   O     0  -0.426  17.4010  23.8418  -2.3897
 YQ7  CL1  CL  CL    0  -0.090  14.0402  17.3298  -2.9821
 YQ7  H1   H   HNR6  0   0.442  16.1378  21.9772  -3.4465
 YQ7  H2   H   HCR6  0   0.309  15.0334  19.8680  -3.6856
 YQ7  H3   H   HCH3  0   0.259  19.2222  24.1181   2.4422
 YQ7  H4   H   HCH3  0   0.262  18.1068  23.1733   3.4384
 YQ7  H5   H   HCH3  0   0.262  19.6176  22.4561   2.8993
 YQ7  H6   H   HCR6  0   0.258  12.2716  15.3307   1.4360
 YQ7  H7   H   HCR6  0   0.269  16.7446  15.9859  -0.3537
 YQ7  H8   H   HCR6  0   0.275  16.1942  18.9383   1.0353
 YQ7  H9   H   HCR6  0   0.264  16.0469  13.8760   0.7412
 YQ7  H10  H   HCH3  0   0.248  12.2494  18.0709  -0.6629
 YQ7  H11  H   HCH3  0   0.256  11.5749  17.4889   0.8547
 YQ7  H12  H   HCH3  0   0.254  12.8334  18.7221   0.8604
 YQ7  C10  C   CH3   0  -0.745  18.8091  23.1260   2.6062

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
 YQ7  CL1  C3   single    1.725  0.020  1.725
 YQ7  C4   C3   aromatic  1.379  0.020  1.379
 YQ7  C4   C5   aromatic  1.392  0.020  1.392
 YQ7  N1   C5   single    1.380  0.020  1.380
 YQ7  N1   C7   single    1.362  0.020  1.362
 YQ7  O1   C7   double    1.204  0.020  1.204
 YQ7  C3   C2   aromatic  1.400  0.020  1.400
 YQ7  C5   C6   aromatic  1.397  0.020  1.397
 YQ7  C7   N2   single    1.396  0.020  1.396
 YQ7  C2   C11  single    1.481  0.020  1.481
 YQ7  C2   C1   aromatic  1.381  0.020  1.381
 YQ7  C6   C1   aromatic  1.392  0.020  1.392
 YQ7  C6   C8   aromatic  1.432  0.020  1.432
 YQ7  N2   C8   aromatic  1.358  0.020  1.358
 YQ7  N2   N3   aromatic  1.343  0.020  1.343
 YQ7  C11  C15  aromatic  1.388  0.020  1.388
 YQ7  C11  C12  aromatic  1.397  0.020  1.397
 YQ7  C16  C12  single    1.497  0.020  1.497
 YQ7  C8   N4   aromatic  1.305  0.020  1.305
 YQ7  C15  C14  aromatic  1.386  0.020  1.386
 YQ7  N3   C9   aromatic  1.310  0.020  1.310
 YQ7  C12  C13  aromatic  1.392  0.020  1.392
 YQ7  C14  N5   aromatic  1.326  0.020  1.326
 YQ7  C13  N5   aromatic  1.327  0.020  1.327
 YQ7  N4   C9   aromatic  1.362  0.020  1.362
 YQ7  C9   C10  single    1.482  0.020  1.482
 YQ7  N1   H1   single    0.860  0.020  1.020
 YQ7  C4   H2   single    0.930  0.020  1.080
 YQ7  C10  H3   single    0.970  0.020  1.090
 YQ7  C10  H4   single    0.970  0.020  1.090
 YQ7  C10  H5   single    0.970  0.020  1.090
 YQ7  C13  H6   single    0.930  0.020  1.080
 YQ7  C15  H7   single    0.930  0.020  1.080
 YQ7  C1   H8   single    0.930  0.020  1.080
 YQ7  C14  H9   single    0.930  0.020  1.080
 YQ7  C16  H10  single    0.970  0.020  1.090
 YQ7  C16  H11  single    0.970  0.020  1.090
 YQ7  C16  H12  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
 YQ7  H1   N1   C7   115.34  3.000
 YQ7  H1   N1   C5   118.27  3.000
 YQ7  C7   N1   C5   126.40  3.000
 YQ7  N2   N3   C9   102.79  3.000
 YQ7  H2   C4   C3   120.72  3.000
 YQ7  H2   C4   C5   120.37  3.000
 YQ7  C3   C4   C5   118.91  3.000
 YQ7  C6   C5   C4   119.72  3.000
 YQ7  C6   C5   N1   119.81  3.000
 YQ7  C4   C5   N1   120.47  3.000
 YQ7  C1   C6   C8   123.58  3.000
 YQ7  C8   C6   C5   116.34  3.000
 YQ7  C1   C6   C5   120.08  3.000
 YQ7  O1   C7   N2   122.99  3.000
 YQ7  N2   C7   N1   111.95  3.000
 YQ7  O1   C7   N1   125.06  3.000
 YQ7  N4   C8   N2   109.38  3.000
 YQ7  N4   C8   C6   131.72  3.000
 YQ7  N2   C8   C6   118.90  3.000
 YQ7  H6   C13  N5   116.27  3.000
 YQ7  H6   C13  C12  119.06  3.000
 YQ7  N5   C13  C12  124.67  3.000
 YQ7  H7   C15  C14  120.28  3.000
 YQ7  H7   C15  C11  120.71  3.000
 YQ7  C14  C15  C11  119.01  3.000
 YQ7  H8   C1   C2   119.75  3.000
 YQ7  H8   C1   C6   119.20  3.000
 YQ7  C2   C1   C6   121.05  3.000
 YQ7  C2   C11  C12  121.12  3.000
 YQ7  C12  C11  C15  118.88  3.000
 YQ7  C2   C11  C15  119.99  3.000
 YQ7  C16  C12  C11  122.27  3.000
 YQ7  C16  C12  C13  120.88  3.000
 YQ7  C11  C12  C13  116.84  3.000
 YQ7  H9   C14  N5   116.90  3.000
 YQ7  H9   C14  C15  120.20  3.000
 YQ7  N5   C14  C15  122.90  3.000
 YQ7  H12  C16  H11  107.86  3.000
 YQ7  H12  C16  H10  107.22  3.000
 YQ7  H11  C16  H10  107.65  3.000
 YQ7  H12  C16  C12  111.40  3.000
 YQ7  H11  C16  C12  110.95  3.000
 YQ7  H10  C16  C12  111.56  3.000
 YQ7  C3   C2   C11  121.91  3.000
 YQ7  C11  C2   C1   120.33  3.000
 YQ7  C3   C2   C1   117.75  3.000
 YQ7  CL1  C3   C2   119.09  3.000
 YQ7  C2   C3   C4   122.49  3.000
 YQ7  CL1  C3   C4   118.43  3.000
 YQ7  N4   C9   C10  122.50  3.000
 YQ7  C10  C9   N3   123.00  3.000
 YQ7  N4   C9   N3   114.49  3.000
 YQ7  C8   N2   C7   126.60  3.000
 YQ7  C8   N2   N3   109.87  3.000
 YQ7  C7   N2   N3   123.52  3.000
 YQ7  C9   N4   C8   103.46  3.000
 YQ7  C14  N5   C13  117.69  3.000
 YQ7  H5   C10  H4   107.41  3.000
 YQ7  H5   C10  H3   108.63  3.000
 YQ7  H4   C10  H3   108.68  3.000
 YQ7  H5   C10  C9   110.55  3.000
 YQ7  H4   C10  C9   110.50  3.000
 YQ7  H3   C10  C9   110.96  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
 YQ7  CONST_01  C6   C8   N2   N3    180.00   0.0  0
 YQ7  CONST_02  N4   C8   N2   N3      0.00   0.0  0
 YQ7  CONST_03  C8   N4   C9   N3      0.00   0.0  0
 YQ7  CONST_04  C11  C2   C3   C4    180.00   0.0  0
 YQ7  CONST_05  C1   C2   C3   C4      0.00   0.0  0
 YQ7  CONST_06  C1   C6   C5   C4      0.00   0.0  0
 YQ7  CONST_07  C8   C6   C5   C4    180.00   0.0  0
 YQ7  CONST_08  C2   C3   C4   C5      0.00   0.0  0
 YQ7  CONST_09  N2   C7   N1   C5      0.00   0.0  0
 YQ7  CONST_10  C2   C1   C6   C5      0.00   0.0  0
 YQ7  CONST_11  N2   C8   C6   C5      0.00   0.0  0
 YQ7  CONST_12  N4   C8   C6   C5    180.00   0.0  0
 YQ7  CONST_13  C3   C4   C5   C6      0.00   0.0  0
 YQ7  CONST_14  C3   C2   C1   C6      0.00   0.0  0
 YQ7  CONST_15  C11  C2   C1   C6    180.00   0.0  0
 YQ7  CONST_16  C9   N4   C8   C6    180.00   0.0  0
 YQ7  CONST_17  C2   C1   C6   C8    180.00   0.0  0
 YQ7  CONST_18  C9   N3   N2   C8      0.00   0.0  0
 YQ7  CONST_19  C2   C11  C12  C13   180.00   0.0  0
 YQ7  CONST_20  C15  C11  C12  C13     0.00   0.0  0
 YQ7  CONST_21  C15  C14  N5   C13     0.00   0.0  0
 YQ7  CONST_25  N2   C8   C6   C1    180.00   0.0  0
 YQ7  CONST_26  N4   C8   C6   C1      0.00   0.0  0
 YQ7  CONST_27  N5   C14  C15  C11     0.00   0.0  0
 YQ7  CONST_28  N5   C13  C12  C11     0.00   0.0  0
 YQ7  CONST_30  C14  C15  C11  C12     0.00   0.0  0
 YQ7  CONST_31  C14  N5   C13  C12     0.00   0.0  0
 YQ7  CONST_32  C2   C11  C15  C14   180.00   0.0  0
 YQ7  CONST_33  N2   C8   N4   C9      0.00   0.0  0
 YQ7  CONST_34  N4   C9   N3   N2      0.00   0.0  0
 YQ7  CONST_35  C8   N2   C7   N1      0.00   0.0  0
 YQ7  CONST_36  N3   N2   C7   N1    180.00   0.0  0
 YQ7  CONST_37  CL1  C3   C4   C5    180.00   0.0  0
 YQ7  CONST_38  O1   C7   N1   C5    180.00   0.0  0
 YQ7  CONST_39  C10  C9   N4   C8    180.00   0.0  0
 YQ7  CONST_40  N2   N3   C9   C10   180.00   0.0  0
 YQ7  CONST_41  C16  C12  C11  C15   180.00   0.0  0
 YQ7  CONST_42  CL1  C3   C2   C1    180.00   0.0  0
 YQ7  CONST_43  CL1  C3   C2   C11     0.00   0.0  0
 YQ7  CONST_44  C2   C11  C12  C16     0.00   0.0  0
 YQ7  CONST_45  N5   C13  C12  C16   180.00   0.0  0
 YQ7  CONST_46  O1   C7   N2   N3      0.00   0.0  0
 YQ7  CONST_47  O1   C7   N2   C8    180.00   0.0  0
 YQ7  CONST_48  H2   C4   C5   N1      0.00   0.0  0
 YQ7  CONST_49  H8   C1   C6   C5    180.00   0.0  0
 YQ7  CONST_50  H2   C4   C5   C6    180.00   0.0  0
 YQ7  CONST_51  H8   C1   C6   C8      0.00   0.0  0
 YQ7  CONST_52  H9   C14  N5   C13   180.00   0.0  0
 YQ7  CONST_53  H8   C1   C2   C11     0.00   0.0  0
 YQ7  CONST_54  H9   C14  C15  C11   180.00   0.0  0
 YQ7  CONST_55  H6   C13  C12  C11   180.00   0.0  0
 YQ7  CONST_56  H7   C15  C11  C12   180.00   0.0  0
 YQ7  CONST_57  H6   C13  N5   C14   180.00   0.0  0
 YQ7  CONST_58  H2   C4   C3   C2    180.00   0.0  0
 YQ7  CONST_59  H7   C15  C11  C2      0.00   0.0  0
 YQ7  CONST_60  H8   C1   C2   C3    180.00   0.0  0
 YQ7  CONST_61  H1   N1   C7   N2    180.00   0.0  0
 YQ7  CONST_62  H7   C15  C14  N5    180.00   0.0  0
 YQ7  CONST_63  H1   N1   C7   O1      0.00   0.0  0
 YQ7  Var_01    H3   C10  C9   N3      0.78  30.0  2
 YQ7  Var_02    H4   C10  C9   N3    121.41  30.0  2
 YQ7  Var_03    H5   C10  C9   N3   -119.81  30.0  2
 YQ7  Var_04    H10  C16  C12  C13  -118.48  30.0  2
 YQ7  Var_05    H11  C16  C12  C13     1.55  30.0  2
 YQ7  Var_06    H12  C16  C12  C13   121.73  30.0  2
 YQ7  Var_07    H10  C16  C12  C11    62.24  30.0  2
 YQ7  Var_08    H11  C16  C12  C11  -177.73  30.0  2
 YQ7  Var_09    H12  C16  C12  C11   -57.55  30.0  2
 YQ7  Var_10    H3   C10  C9   N4   -179.28  30.0  2
 YQ7  Var_11    H4   C10  C9   N4    -58.65  30.0  2
 YQ7  Var_12    H5   C10  C9   N4     60.12  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
 YQ7  plan-1  C13  0.020
 YQ7  plan-1  C15  0.020
 YQ7  plan-1  C11  0.020
 YQ7  plan-1  C12  0.020
 YQ7  plan-1  C14  0.020
 YQ7  plan-1  C16  0.020
 YQ7  plan-1  C2   0.020
 YQ7  plan-1  N5   0.020
 YQ7  plan-1  H6   0.020
 YQ7  plan-1  H7   0.020
 YQ7  plan-1  H9   0.020
 YQ7  plan-2  N1   0.020
 YQ7  plan-2  N3   0.020
 YQ7  plan-2  C4   0.020
 YQ7  plan-2  C5   0.020
 YQ7  plan-2  C6   0.020
 YQ7  plan-2  C7   0.020
 YQ7  plan-2  C8   0.020
 YQ7  plan-2  C1   0.020
 YQ7  plan-2  C11  0.020
 YQ7  plan-2  C2   0.020
 YQ7  plan-2  C3   0.020
 YQ7  plan-2  C9   0.020
 YQ7  plan-2  N2   0.020
 YQ7  plan-2  N4   0.020
 YQ7  plan-2  O1   0.020
 YQ7  plan-2  CL1  0.020
 YQ7  plan-2  H1   0.020
 YQ7  plan-2  H2   0.020
 YQ7  plan-2  H8   0.020
 YQ7  plan-2  C10  0.020

