# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 22:32:03 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: 2-[4-(2-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1N2CCN(CC2)C3=NC4=C(CCCC4)C(=O)N3
#
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
 9GX  9GX  2-[4-(2-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one  ligand  49  25  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_9GX
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
 9GX  C11  C  CR6   0   0.239   3.3261  -0.6107   0.2407
 9GX  C12  C  CR6   0   0.350   4.5397   0.1034   0.1290
 9GX  C14  C  CH3   0  -0.437   5.7100   1.9242  -0.8447
 9GX  C15  C  CR16  0  -0.387   5.6544  -0.3033   0.8518
 9GX  C01  C  CH2   0  -0.474  -5.4690   0.3601   0.8698
 9GX  C02  C  CR6   0  -0.181  -4.0952   0.4102   0.2651
 9GX  C03  C  CR6   0   0.526  -3.3459   1.6259   0.3742
 9GX  C06  C  CR6   0   0.761  -1.5825   0.4902  -0.8429
 9GX  C08  C  CH2   0  -0.328   0.2802  -0.6433  -1.9042
 9GX  C09  C  CH2   0  -0.307   1.2294  -1.1892  -0.8490
 9GX  C16  C  CR16  0  -0.259   5.5930  -1.4298   1.6678
 9GX  C17  C  CR16  0  -0.276   4.4187  -2.1511   1.7670
 9GX  C18  C  CR16  0  -0.321   3.2943  -1.7312   1.0622
 9GX  C19  C  CH2   0  -0.288   1.5940   1.0508  -0.0359
 9GX  C20  C  CH2   0  -0.363   0.6327   1.5796  -1.0876
 9GX  C22  C  CR6   0   0.266  -3.5084  -0.6485  -0.3728
 9GX  C23  C  CH2   0  -0.504  -4.2228  -1.9603  -0.5195
 9GX  C24  C  CH2   0  -0.447  -5.4046  -2.1044   0.4281
 9GX  C25  C  CH2   0  -0.446  -6.2650  -0.8495   0.3951
 9GX  N05  N  NR16  0  -0.734  -2.0891   1.5838  -0.2183
 9GX  N07  N  NT    0  -0.494  -0.3608   0.5716  -1.4215
 9GX  N10  N  NT    0  -0.499   2.2155  -0.1800  -0.5081
 9GX  N21  N  N     0  -0.533  -2.2695  -0.6179  -0.9191
 9GX  O13  O  O2    0  -0.464   4.5315   1.1574  -0.7094
 9GX  H1   H  HCH3  0   0.227   6.5407   1.3334  -1.2400
 9GX  H2   H  HCH3  0   0.259   5.4807   2.7199  -1.5492
 9GX  H3   H  HCH3  0   0.227   6.0181   2.3722   0.1038
 9GX  H4   H  HCR6  0   0.277   6.5897   0.2347   0.7759
 9GX  H5   H  HCH2  0   0.232  -5.3885   0.3375   1.9625
 9GX  H6   H  HCH2  0   0.239  -6.0100   1.2798   0.6341
 9GX  H7   H  HCH2  0   0.255   0.8355  -0.3910  -2.8103
 9GX  H8   H  HCH2  0   0.278  -0.4721  -1.3834  -2.1560
 9GX  H9   H  HCH2  0   0.214   0.6355  -1.5179   0.0185
 9GX  H10  H  HCH2  0   0.259   1.7402  -2.0676  -1.2471
 9GX  H11  H  HCR6  0   0.254   6.4747  -1.7349   2.2162
 9GX  H12  H  HCR6  0   0.250   4.3627  -3.0306   2.3948
 9GX  H13  H  HCR6  0   0.261   2.3747  -2.2936   1.1586
 9GX  H14  H  HCH2  0   0.266   2.3543   1.8066   0.1506
 9GX  H15  H  HCH2  0   0.219   1.0496   0.8887   0.9073
 9GX  H16  H  HCH2  0   0.265   0.1889   2.5142  -0.7525
 9GX  H17  H  HCH2  0   0.269   1.1837   1.8180  -1.9999
 9GX  H18  H  HCH2  0   0.252  -4.5631  -2.0444  -1.5577
 9GX  H19  H  HCH2  0   0.253  -3.5001  -2.7667  -0.3778
 9GX  H20  H  HCH2  0   0.237  -5.9896  -2.9847   0.1558
 9GX  H21  H  HCH2  0   0.224  -5.0422  -2.2727   1.4469
 9GX  H22  H  HCH2  0   0.235  -7.1524  -0.9725   1.0189
 9GX  H23  H  HCH2  0   0.221  -6.6202  -0.6816  -0.6266
 9GX  H24  H  HNR6  0   0.418  -1.5633   2.4449  -0.1712
 9GX  O04  O  O     0  -0.492  -3.7136   2.6573   0.9254

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
 9GX  C25  C01  single    1.524  0.020  1.524
 9GX  C25  C24  single    1.522  0.020  1.522
 9GX  C01  C02  single    1.502  0.020  1.502
 9GX  C24  C23  single    1.522  0.020  1.522
 9GX  O04  C03  double    1.226  0.020  1.226
 9GX  C02  C03  single    1.432  0.020  1.432
 9GX  C02  C22  double    1.368  0.020  1.368
 9GX  C23  C22  single    1.501  0.020  1.501
 9GX  C03  N05  single    1.390  0.020  1.390
 9GX  C22  N21  single    1.354  0.020  1.354
 9GX  N05  C06  single    1.357  0.020  1.357
 9GX  N21  C06  double    1.306  0.020  1.306
 9GX  C06  N07  single    1.354  0.020  1.354
 9GX  N07  C20  single    1.454  0.020  1.454
 9GX  N07  C08  single    1.456  0.020  1.456
 9GX  C20  C19  single    1.520  0.020  1.520
 9GX  C08  C09  single    1.521  0.020  1.521
 9GX  C19  N10  single    1.457  0.020  1.457
 9GX  C09  N10  single    1.452  0.020  1.452
 9GX  N10  C11  single    1.407  0.020  1.407
 9GX  C11  C18  aromatic  1.390  0.020  1.390
 9GX  C11  C12  aromatic  1.412  0.020  1.412
 9GX  C18  C17  aromatic  1.392  0.020  1.392
 9GX  O13  C12  single    1.347  0.020  1.347
 9GX  O13  C14  single    1.412  0.020  1.412
 9GX  C12  C15  aromatic  1.389  0.020  1.389
 9GX  C17  C16  aromatic  1.382  0.020  1.382
 9GX  C15  C16  aromatic  1.392  0.020  1.392
 9GX  C14  H1   single    0.970  0.020  1.090
 9GX  C14  H2   single    0.970  0.020  1.090
 9GX  C14  H3   single    0.970  0.020  1.090
 9GX  C15  H4   single    0.930  0.020  1.080
 9GX  C01  H5   single    0.970  0.020  1.090
 9GX  C01  H6   single    0.970  0.020  1.090
 9GX  C08  H7   single    0.970  0.020  1.090
 9GX  C08  H8   single    0.970  0.020  1.090
 9GX  C09  H9   single    0.970  0.020  1.090
 9GX  C09  H10  single    0.970  0.020  1.090
 9GX  C16  H11  single    0.930  0.020  1.080
 9GX  C17  H12  single    0.930  0.020  1.080
 9GX  C18  H13  single    0.930  0.020  1.080
 9GX  C19  H14  single    0.970  0.020  1.090
 9GX  C19  H15  single    0.970  0.020  1.090
 9GX  C20  H16  single    0.970  0.020  1.090
 9GX  C20  H17  single    0.970  0.020  1.090
 9GX  C23  H18  single    0.970  0.020  1.090
 9GX  C23  H19  single    0.970  0.020  1.090
 9GX  C24  H20  single    0.970  0.020  1.090
 9GX  C24  H21  single    0.970  0.020  1.090
 9GX  C25  H22  single    0.970  0.020  1.090
 9GX  C25  H23  single    0.970  0.020  1.090
 9GX  N05  H24  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
 9GX  N10  C11  C18  122.91  3.000
 9GX  C18  C11  C12  118.29  3.000
 9GX  N10  C11  C12  118.78  3.000
 9GX  O13  C12  C15  123.90  3.000
 9GX  C15  C12  C11  120.01  3.000
 9GX  O13  C12  C11  116.08  3.000
 9GX  H3   C14  H2   108.77  3.000
 9GX  H3   C14  H1   108.72  3.000
 9GX  H2   C14  H1   108.75  3.000
 9GX  H3   C14  O13  112.00  3.000
 9GX  H2   C14  O13  106.46  3.000
 9GX  H1   C14  O13  112.03  3.000
 9GX  H4   C15  C16  118.79  3.000
 9GX  H4   C15  C12  120.77  3.000
 9GX  C16  C15  C12  120.42  3.000
 9GX  H6   C01  H5   105.59  3.000
 9GX  H6   C01  C25  110.01  3.000
 9GX  H5   C01  C25  109.43  3.000
 9GX  H6   C01  C02  109.75  3.000
 9GX  H5   C01  C02  109.57  3.000
 9GX  C25  C01  C02  112.26  3.000
 9GX  C22  C02  C03  117.90  3.000
 9GX  C22  C02  C01  123.66  3.000
 9GX  C03  C02  C01  118.43  3.000
 9GX  O04  C03  N05  119.23  3.000
 9GX  N05  C03  C02  114.50  3.000
 9GX  O04  C03  C02  126.27  3.000
 9GX  N21  C06  N07  120.03  3.000
 9GX  N07  C06  N05  119.00  3.000
 9GX  N21  C06  N05  120.94  3.000
 9GX  H8   C08  H7   108.52  3.000
 9GX  H8   C08  N07  109.93  3.000
 9GX  H7   C08  N07  107.82  3.000
 9GX  H8   C08  C09  110.42  3.000
 9GX  H7   C08  C09  109.96  3.000
 9GX  N07  C08  C09  110.13  3.000
 9GX  H10  C09  H9   107.42  3.000
 9GX  H10  C09  N10  109.10  3.000
 9GX  H9   C09  N10  112.88  3.000
 9GX  H10  C09  C08  109.14  3.000
 9GX  H9   C09  C08  108.49  3.000
 9GX  N10  C09  C08  109.72  3.000
 9GX  H11  C16  C17  120.59  3.000
 9GX  H11  C16  C15  119.29  3.000
 9GX  C17  C16  C15  120.12  3.000
 9GX  H12  C17  C18  119.82  3.000
 9GX  H12  C17  C16  120.66  3.000
 9GX  C18  C17  C16  119.52  3.000
 9GX  H13  C18  C17  118.98  3.000
 9GX  H13  C18  C11  119.41  3.000
 9GX  C17  C18  C11  121.61  3.000
 9GX  H15  C19  H14  107.51  3.000
 9GX  H15  C19  N10  111.35  3.000
 9GX  H14  C19  N10  110.13  3.000
 9GX  H15  C19  C20  109.35  3.000
 9GX  H14  C19  C20  108.60  3.000
 9GX  N10  C19  C20  109.84  3.000
 9GX  H17  C20  H16  106.00  3.000
 9GX  H17  C20  N07  107.71  3.000
 9GX  H16  C20  N07  112.81  3.000
 9GX  H17  C20  C19  109.56  3.000
 9GX  H16  C20  C19  110.11  3.000
 9GX  N07  C20  C19  110.48  3.000
 9GX  N21  C22  C23  114.57  3.000
 9GX  N21  C22  C02  124.26  3.000
 9GX  C23  C22  C02  121.18  3.000
 9GX  H19  C23  H18  105.76  3.000
 9GX  H19  C23  C24  111.30  3.000
 9GX  H18  C23  C24  109.97  3.000
 9GX  H19  C23  C22  108.52  3.000
 9GX  H18  C23  C22  107.91  3.000
 9GX  C24  C23  C22  113.06  3.000
 9GX  H21  C24  H20  106.60  3.000
 9GX  H21  C24  C25  109.52  3.000
 9GX  H20  C24  C25  110.90  3.000
 9GX  H21  C24  C23  109.70  3.000
 9GX  H20  C24  C23  109.72  3.000
 9GX  C25  C24  C23  110.33  3.000
 9GX  H23  C25  H22  106.67  3.000
 9GX  H23  C25  C24  109.28  3.000
 9GX  H22  C25  C24  110.75  3.000
 9GX  H23  C25  C01  109.79  3.000
 9GX  H22  C25  C01  109.64  3.000
 9GX  C24  C25  C01  110.64  3.000
 9GX  H24  N05  C06  120.93  3.000
 9GX  H24  N05  C03  115.15  3.000
 9GX  C06  N05  C03  123.91  3.000
 9GX  C20  N07  C08  110.72  3.000
 9GX  C08  N07  C06  119.25  3.000
 9GX  C20  N07  C06  124.04  3.000
 9GX  C19  N10  C09  111.93  3.000
 9GX  C09  N10  C11  116.64  3.000
 9GX  C19  N10  C11  115.01  3.000
 9GX  C22  N21  C06  118.47  3.000
 9GX  C14  O13  C12  118.65  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
 9GX  CONST_01  C16  C17  C18  C11     0.00   0.0  0
 9GX  CONST_02  C16  C15  C12  C11     0.00   0.0  0
 9GX  CONST_03  C17  C18  C11  C12     0.00   0.0  0
 9GX  CONST_04  C17  C16  C15  C12     0.00   0.0  0
 9GX  CONST_05  C18  C11  C12  C15     0.00   0.0  0
 9GX  CONST_06  C18  C17  C16  C15     0.00   0.0  0
 9GX  CONST_07  N10  C11  C12  C15   180.00   0.0  0
 9GX  CONST_08  N10  C11  C18  C17   180.00   0.0  0
 9GX  CONST_09  C06  N05  C03  C02     0.00   0.0  0
 9GX  CONST_10  N21  C06  N05  C03     0.00   0.0  0
 9GX  CONST_11  N07  C06  N05  C03   180.00   0.0  0
 9GX  CONST_12  N05  C06  N07  C08   180.00   0.0  0
 9GX  CONST_13  N21  C06  N07  C08     0.00   0.0  0
 9GX  CONST_16  N05  C06  N21  C22     0.00   0.0  0
 9GX  CONST_17  N07  C06  N21  C22   180.00   0.0  0
 9GX  CONST_18  O13  C12  C15  C16   180.00   0.0  0
 9GX  CONST_19  O13  C12  C11  C18   180.00   0.0  0
 9GX  CONST_20  O13  C12  C11  N10     0.00   0.0  0
 9GX  CONST_21  O04  C03  N05  C06   180.00   0.0  0
 9GX  CONST_22  H12  C17  C18  C11   180.00   0.0  0
 9GX  CONST_23  H4   C15  C12  C11   180.00   0.0  0
 9GX  CONST_24  H13  C18  C11  C12   180.00   0.0  0
 9GX  CONST_25  H11  C16  C15  C12   180.00   0.0  0
 9GX  CONST_26  H24  N05  C03  C02   180.00   0.0  0
 9GX  Var_01    C20  C19  N10  C11   166.99  30.0  1
 9GX  Var_02    C08  C09  N10  C11  -167.22  30.0  1
 9GX  Var_03    C19  N10  C11  C12   -72.53  30.0  2
 9GX  Var_04    C23  C24  C25  C01   -62.19  30.0  1
 9GX  Var_05    C24  C25  C01  C02    44.81  30.0  1
 9GX  Var_06    C24  C23  C22  C02   -16.99  30.0  1
 9GX  Var_07    C25  C01  C02  C03   166.22  30.0  1
 9GX  Var_08    C19  C20  N07  C06    94.30  30.0  1
 9GX  Var_09    C09  C08  N07  C06   -95.38  30.0  1
 9GX  Var_10    C25  C24  C23  C22    47.26  30.0  1
 9GX  Var_11    N10  C19  C20  N07    56.43  30.0  1
 9GX  Var_12    N10  C09  C08  N07   -57.49  30.0  1
 9GX  Var_13    C15  C12  O13  C14    -1.72  30.0  2
 9GX  Var_14    H1   C14  O13  C12    61.98  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
 9GX  plan-1  C11  0.020
 9GX  plan-1  C12  0.020
 9GX  plan-1  C15  0.020
 9GX  plan-1  C16  0.020
 9GX  plan-1  C17  0.020
 9GX  plan-1  C18  0.020
 9GX  plan-1  N10  0.020
 9GX  plan-1  O13  0.020
 9GX  plan-1  H4   0.020
 9GX  plan-1  H11  0.020
 9GX  plan-1  H12  0.020
 9GX  plan-1  H13  0.020
 9GX  plan-2  C01  0.020
 9GX  plan-2  C02  0.020
 9GX  plan-2  C03  0.020
 9GX  plan-2  C06  0.020
 9GX  plan-2  C08  0.020
 9GX  plan-2  C20  0.020
 9GX  plan-2  C22  0.020
 9GX  plan-2  C23  0.020
 9GX  plan-2  N05  0.020
 9GX  plan-2  N07  0.020
 9GX  plan-2  N21  0.020
 9GX  plan-2  H24  0.020
 9GX  plan-2  O04  0.020

