# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 08:57:43 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: 2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)C2=NC3=C(CCCC3)C(=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
 WLH  WLH  2-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydro-3H-quinazolin-4-one  ligand  38  18  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_WLH
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
 WLH  CAC   C  CH2   0  -0.308  -2.1765  -1.1592  -0.7588
 WLH  CAB   C  CH2   0  -0.282  -3.3684  -1.4150   0.1419
 WLH  NAR   N  NT    0  -0.416  -4.3130  -0.3202   0.0616
 WLH  CAA   C  CH3   0  -0.518  -5.5031  -0.5758   0.8401
 WLH  CAF   C  CH2   0  -0.271  -3.6755   0.9195   0.4479
 WLH  CAE   C  CH2   0  -0.328  -2.4827   1.2270  -0.4433
 WLH  NAD   N  NT    0  -0.512  -1.5527   0.1134  -0.4341
 WLH  CAG   C  CR6   0   0.774  -0.2160   0.2137  -0.2991
 WLH  NAH   N  N     0  -0.539   0.5200  -0.8666  -0.2367
 WLH  CAI   C  CR6   0   0.267   1.8554  -0.7277  -0.0708
 WLH  CAQ   C  CH2   0  -0.503   2.6115  -2.0229   0.0072
 WLH  CAP   C  CH2   0  -0.446   4.1136  -1.8529  -0.1676
 WLH  CAO   C  CH2   0  -0.446   4.6182  -0.7025   0.6915
 WLH  CAN   C  CH2   0  -0.474   3.9811   0.6097   0.2522
 WLH  CAJ   C  CR6   0  -0.185   2.4985   0.4755   0.0483
 WLH  CAK   C  CR6   0   0.525   1.7118   1.6669  -0.0544
 WLH  OAL   O  O     0  -0.494   2.1300   2.8188  -0.0089
 WLH  NAM   N  NR16  0  -0.739   0.3500   1.4467  -0.2287
 WLH  HAC1  H  HCH2  0   0.278  -1.4464  -1.9548  -0.6538
 WLH  HAC2  H  HCH2  0   0.239  -2.5069  -1.1341  -1.8030
 WLH  HAB1  H  HCH2  0   0.245  -3.8560  -2.3358  -0.1857
 WLH  HAB2  H  HCH2  0   0.199  -3.0165  -1.5820   1.1746
 WLH  HAA1  H  HCH3  0   0.195  -5.3029  -0.6955   1.9160
 WLH  HAA2  H  HCH3  0   0.235  -6.2091   0.2471   0.7221
 WLH  HAA3  H  HCH3  0   0.235  -5.9891  -1.4869   0.4878
 WLH  HAF1  H  HCH2  0   0.250  -4.3918   1.7386   0.3552
 WLH  HAF2  H  HCH2  0   0.201  -3.3364   0.8986   1.4981
 WLH  HAE1  H  HCH2  0   0.251  -2.8181   1.4241  -1.4666
 WLH  HAE2  H  HCH2  0   0.259  -2.0260   2.1383  -0.0641
 WLH  HAM   H  HNR6  0   0.421  -0.2076   2.2810  -0.3445
 WLH  HAQ1  H  HCH2  0   0.251   2.3983  -2.4724   0.9834
 WLH  HAQ2  H  HCH2  0   0.252   2.2008  -2.7120  -0.7341
 WLH  HAP1  H  HCH2  0   0.237   4.6215  -2.7839   0.0909
 WLH  HAP2  H  HCH2  0   0.223   4.3424  -1.6506  -1.2184
 WLH  HAO1  H  HCH2  0   0.221   4.3722  -0.8995   1.7399
 WLH  HAO2  H  HCH2  0   0.234   5.7055  -0.6232   0.6328
 WLH  HAN1  H  HCH2  0   0.238   4.1823   1.3895   0.9909
 WLH  HAN2  H  HCH2  0   0.231   4.4552   0.9516  -0.6750

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
 WLH  CAC  CAB   single  1.516  0.020  1.516
 WLH  CAC  NAD   single  1.454  0.020  1.454
 WLH  CAB  NAR   single  1.448  0.020  1.448
 WLH  NAR  CAA   single  1.445  0.020  1.445
 WLH  NAR  CAF   single  1.447  0.020  1.447
 WLH  CAF  CAE   single  1.520  0.020  1.520
 WLH  CAE  NAD   single  1.451  0.020  1.451
 WLH  NAD  CAG   single  1.347  0.020  1.347
 WLH  CAG  NAH   double  1.309  0.020  1.309
 WLH  CAG  NAM   single  1.359  0.020  1.359
 WLH  NAH  CAI   single  1.353  0.020  1.353
 WLH  CAI  CAQ   single  1.502  0.020  1.502
 WLH  CAI  CAJ   double  1.369  0.020  1.369
 WLH  CAQ  CAP   single  1.522  0.020  1.522
 WLH  CAP  CAO   single  1.522  0.020  1.522
 WLH  CAO  CAN   single  1.523  0.020  1.523
 WLH  CAN  CAJ   single  1.502  0.020  1.502
 WLH  CAJ  CAK   single  1.431  0.020  1.431
 WLH  CAK  OAL   double  1.226  0.020  1.226
 WLH  CAK  NAM   single  1.390  0.020  1.390
 WLH  CAC  HAC1  single  0.970  0.020  1.090
 WLH  CAC  HAC2  single  0.970  0.020  1.090
 WLH  CAB  HAB1  single  0.970  0.020  1.090
 WLH  CAB  HAB2  single  0.970  0.020  1.090
 WLH  CAA  HAA1  single  0.970  0.020  1.090
 WLH  CAA  HAA2  single  0.970  0.020  1.090
 WLH  CAA  HAA3  single  0.970  0.020  1.090
 WLH  CAF  HAF1  single  0.970  0.020  1.090
 WLH  CAF  HAF2  single  0.970  0.020  1.090
 WLH  CAE  HAE1  single  0.970  0.020  1.090
 WLH  CAE  HAE2  single  0.970  0.020  1.090
 WLH  NAM  HAM   single  0.860  0.020  1.020
 WLH  CAQ  HAQ1  single  0.970  0.020  1.090
 WLH  CAQ  HAQ2  single  0.970  0.020  1.090
 WLH  CAP  HAP1  single  0.970  0.020  1.090
 WLH  CAP  HAP2  single  0.970  0.020  1.090
 WLH  CAO  HAO1  single  0.970  0.020  1.090
 WLH  CAO  HAO2  single  0.970  0.020  1.090
 WLH  CAN  HAN1  single  0.970  0.020  1.090
 WLH  CAN  HAN2  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
 WLH  HAC2  CAC  HAC1  108.18  3.000
 WLH  HAC2  CAC  NAD   108.80  3.000
 WLH  HAC1  CAC  NAD   109.36  3.000
 WLH  HAC2  CAC  CAB   109.46  3.000
 WLH  HAC1  CAC  CAB   110.36  3.000
 WLH  NAD   CAC  CAB   110.64  3.000
 WLH  HAB2  CAB  HAB1  107.19  3.000
 WLH  HAB2  CAB  NAR   111.98  3.000
 WLH  HAB1  CAB  NAR   109.24  3.000
 WLH  HAB2  CAB  CAC   109.32  3.000
 WLH  HAB1  CAB  CAC   108.36  3.000
 WLH  NAR   CAB  CAC   110.63  3.000
 WLH  CAF   NAR  CAA   111.76  3.000
 WLH  CAF   NAR  CAB   110.22  3.000
 WLH  CAA   NAR  CAB   111.94  3.000
 WLH  HAA3  CAA  HAA2  107.86  3.000
 WLH  HAA3  CAA  HAA1  107.81  3.000
 WLH  HAA2  CAA  HAA1  107.78  3.000
 WLH  HAA3  CAA  NAR   109.92  3.000
 WLH  HAA2  CAA  NAR   109.96  3.000
 WLH  HAA1  CAA  NAR   113.33  3.000
 WLH  HAF2  CAF  HAF1  107.25  3.000
 WLH  HAF2  CAF  CAE   108.69  3.000
 WLH  HAF1  CAF  CAE   108.24  3.000
 WLH  HAF2  CAF  NAR   111.92  3.000
 WLH  HAF1  CAF  NAR   109.33  3.000
 WLH  CAE   CAF  NAR   111.26  3.000
 WLH  HAE2  CAE  HAE1  107.68  3.000
 WLH  HAE2  CAE  NAD   111.83  3.000
 WLH  HAE1  CAE  NAD   109.91  3.000
 WLH  HAE2  CAE  CAF   107.13  3.000
 WLH  HAE1  CAE  CAF   110.12  3.000
 WLH  NAD   CAE  CAF   110.11  3.000
 WLH  CAG   NAD  CAE   125.42  3.000
 WLH  CAG   NAD  CAC   120.88  3.000
 WLH  CAE   NAD  CAC   113.29  3.000
 WLH  NAM   CAG  NAH   120.82  3.000
 WLH  NAM   CAG  NAD   119.08  3.000
 WLH  NAH   CAG  NAD   120.09  3.000
 WLH  CAI   NAH  CAG   118.44  3.000
 WLH  CAJ   CAI  CAQ   121.12  3.000
 WLH  CAJ   CAI  NAH   124.36  3.000
 WLH  CAQ   CAI  NAH   114.51  3.000
 WLH  HAQ2  CAQ  HAQ1  105.82  3.000
 WLH  HAQ2  CAQ  CAP   111.33  3.000
 WLH  HAQ1  CAQ  CAP   109.89  3.000
 WLH  HAQ2  CAQ  CAI   108.64  3.000
 WLH  HAQ1  CAQ  CAI   107.59  3.000
 WLH  CAP   CAQ  CAI   113.24  3.000
 WLH  HAP2  CAP  HAP1  106.72  3.000
 WLH  HAP2  CAP  CAO   109.45  3.000
 WLH  HAP1  CAP  CAO   110.90  3.000
 WLH  HAP2  CAP  CAQ   109.71  3.000
 WLH  HAP1  CAP  CAQ   109.68  3.000
 WLH  CAO   CAP  CAQ   110.30  3.000
 WLH  HAO2  CAO  HAO1  106.76  3.000
 WLH  HAO2  CAO  CAN   109.78  3.000
 WLH  HAO1  CAO  CAN   109.70  3.000
 WLH  HAO2  CAO  CAP   110.78  3.000
 WLH  HAO1  CAO  CAP   109.27  3.000
 WLH  CAN   CAO  CAP   110.46  3.000
 WLH  HAN2  CAN  HAN1  105.64  3.000
 WLH  HAN2  CAN  CAJ   109.87  3.000
 WLH  HAN1  CAN  CAJ   109.70  3.000
 WLH  HAN2  CAN  CAO   109.37  3.000
 WLH  HAN1  CAN  CAO   110.04  3.000
 WLH  CAJ   CAN  CAO   112.02  3.000
 WLH  CAK   CAJ  CAN   118.54  3.000
 WLH  CAK   CAJ  CAI   117.83  3.000
 WLH  CAN   CAJ  CAI   123.62  3.000
 WLH  NAM   CAK  OAL   119.17  3.000
 WLH  NAM   CAK  CAJ   114.55  3.000
 WLH  OAL   CAK  CAJ   126.28  3.000
 WLH  HAM   NAM  CAK   115.10  3.000
 WLH  HAM   NAM  CAG   120.91  3.000
 WLH  CAK   NAM  CAG   123.94  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
 WLH  CONST_01  NAH   CAG  NAD  CAC    0.00   0.0  0
 WLH  CONST_02  NAM   CAG  NAD  CAC  180.00   0.0  0
 WLH  CONST_03  NAH   CAG  NAD  CAE  180.00   0.0  0
 WLH  CONST_04  NAM   CAG  NAD  CAE    0.00   0.0  0
 WLH  CONST_05  CAI   NAH  CAG  NAD  180.00   0.0  0
 WLH  CONST_06  CAK   NAM  CAG  NAD  180.00   0.0  0
 WLH  CONST_07  CAJ   CAK  NAM  CAG    0.00   0.0  0
 WLH  CONST_08  CAK   NAM  CAG  NAH    0.00   0.0  0
 WLH  CONST_09  NAM   CAG  NAH  CAI    0.00   0.0  0
 WLH  CONST_10  OAL   CAK  NAM  CAG  180.00   0.0  0
 WLH  CONST_11  HAM   NAM  CAG  NAD    0.00   0.0  0
 WLH  Var_01    CAF   NAR  CAB  CAC  -58.85  30.0  1
 WLH  Var_02    CAF   CAE  NAD  CAC   53.03  30.0  1
 WLH  Var_03    CAE   NAD  CAC  CAB  -53.60  30.0  1
 WLH  Var_04    CAE   CAF  NAR  CAB   58.91  30.0  1
 WLH  Var_05    NAD   CAC  CAB  NAR   55.69  30.0  1
 WLH  Var_06    NAD   CAE  CAF  NAR  -55.29  30.0  1
 WLH  Var_07    CAP   CAQ  CAI  NAH  165.13  30.0  1
 WLH  Var_08    CAO   CAP  CAQ  CAI   46.56  30.0  1
 WLH  Var_09    CAO   CAN  CAJ  CAI  -15.81  30.0  1
 WLH  Var_10    CAN   CAO  CAP  CAQ  -62.57  30.0  1
 WLH  Var_11    CAJ   CAN  CAO  CAP   46.09  30.0  1
 WLH  Var_12    HAA1  CAA  NAR  CAB   61.77  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
 WLH  plan-1  CAC  0.020
 WLH  plan-1  CAE  0.020
 WLH  plan-1  NAD  0.020
 WLH  plan-1  CAG  0.020
 WLH  plan-1  NAH  0.020
 WLH  plan-1  CAI  0.020
 WLH  plan-1  CAQ  0.020
 WLH  plan-1  CAN  0.020
 WLH  plan-1  CAJ  0.020
 WLH  plan-1  CAK  0.020
 WLH  plan-1  OAL  0.020
 WLH  plan-1  NAM  0.020
 WLH  plan-1  HAM  0.020

