# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 04:04:20 2020
#   Inital geometry file: a 110 line input string
#   Ligand name: 2-(4-piperidin-1-ylphenyl)-3~{H}-quinazolin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC(=Nc2ccccc12)c3ccc(cc3)N4CCCCC4
#
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
 9B2  9B2  2-(4-piperidin-1-ylphenyl)-3~{H}-quinazolin-4-one  ligand  42  23  .  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_9B2
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
 9B2  CAS  C  CH2   0  -0.307  -4.9080  -1.1622  -0.0254
 9B2  CAT  C  CH2   0  -0.434  -6.2798  -0.8824   0.5755
 9B2  CAU  C  CH2   0  -0.444  -6.9980   0.2427  -0.1556
 9B2  CAV  C  CH2   0  -0.438  -6.1109   1.4790  -0.1917
 9B2  CAW  C  CH2   0  -0.303  -4.7527   1.1445  -0.7837
 9B2  NAR  N  NT    0  -0.509  -4.1076   0.0493  -0.0659
 9B2  CAO  C  CR6   0   0.390  -2.7350  -0.0395  -0.0739
 9B2  CAP  C  CR16  0  -0.321  -1.9382   1.1119   0.0935
 9B2  CAQ  C  CR16  0  -0.260  -0.5664   1.0358   0.1243
 9B2  CAN  C  CR16  0  -0.350  -2.0586  -1.2627  -0.2154
 9B2  CAM  C  CR16  0  -0.283  -0.6780  -1.3283  -0.1767
 9B2  CAL  C  CR6   0  -0.025   0.1036  -0.1866  -0.0056
 9B2  CAD  C  CR6   0   0.509   1.5685  -0.2051   0.0320
 9B2  NAE  N  N     0  -0.484   2.2251   0.9040  -0.0384
 9B2  CAF  C  CR66  0   0.269   3.5928   0.8583   0.0062
 9B2  CAK  C  CR16  0  -0.324   4.3093   2.0642  -0.0469
 9B2  CAJ  C  CR16  0  -0.238   5.6858   2.0550  -0.0102
 9B2  CAI  C  CR16  0  -0.264   6.3922   0.8492   0.0772
 9B2  CAH  C  CR16  0  -0.277   5.7053  -0.3438   0.1306
 9B2  CAG  C  CR66  0  -0.111   4.3082  -0.3470   0.0965
 9B2  CAB  C  CR6   0   0.533   3.5615  -1.5945   0.1694
 9B2  OAA  O  O     0  -0.454   4.0474  -2.7083   0.2567
 9B2  NAC  N  NR16  0  -0.739   2.1965  -1.4151   0.1441
 9B2  H1   H  HCH2  0   0.254  -4.4037  -1.9058   0.5907
 9B2  H2   H  HCH2  0   0.217  -5.0220  -1.5938  -1.0314
 9B2  H3   H  HCH2  0   0.238  -6.8665  -1.8029   0.5492
 9B2  H4   H  HCH2  0   0.222  -6.1546  -0.6136   1.6285
 9B2  H5   H  HCH2  0   0.216  -7.2282  -0.0721  -1.1788
 9B2  H6   H  HCH2  0   0.237  -7.9516   0.4657   0.3268
 9B2  H7   H  HCH2  0   0.238  -6.5673   2.2718  -0.7875
 9B2  H8   H  HCH2  0   0.222  -5.9778   1.8726   0.8205
 9B2  H9   H  HCH2  0   0.222  -4.8766   0.8607  -1.8394
 9B2  H10  H  HCH2  0   0.258  -4.1170   2.0260  -0.7697
 9B2  H11  H  HCR6  0   0.268  -2.4005   2.0789   0.2370
 9B2  H12  H  HCR6  0   0.259   0.0075   1.9404   0.2728
 9B2  H13  H  HCR6  0   0.275  -2.6055  -2.1781  -0.3902
 9B2  H14  H  HCR6  0   0.248  -0.2327  -2.3043  -0.3272
 9B2  H15  H  HCR6  0   0.264   3.7596   2.9939  -0.1184
 9B2  H16  H  HCR6  0   0.268   6.2283   2.9906  -0.0507
 9B2  H17  H  HCR6  0   0.265   7.4731   0.8565   0.1031
 9B2  H18  H  HCR6  0   0.267   6.2411  -1.2811   0.2022
 9B2  H19  H  HNR6  0   0.428   1.6431  -2.2552   0.2431

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
 9B2  CAI  CAH  aromatic  1.378  0.020  1.378
 9B2  CAI  CAJ  aromatic  1.400  0.020  1.400
 9B2  CAH  CAG  aromatic  1.398  0.020  1.398
 9B2  CAJ  CAK  aromatic  1.377  0.020  1.377
 9B2  OAA  CAB  double    1.218  0.020  1.218
 9B2  CAG  CAB  single    1.456  0.020  1.456
 9B2  CAG  CAF  aromatic  1.405  0.020  1.405
 9B2  CAB  NAC  single    1.377  0.020  1.377
 9B2  CAK  CAF  aromatic  1.404  0.020  1.404
 9B2  CAF  NAE  single    1.369  0.020  1.369
 9B2  NAC  CAD  single    1.368  0.020  1.368
 9B2  NAE  CAD  double    1.291  0.020  1.291
 9B2  CAD  CAL  single    1.465  0.020  1.465
 9B2  CAL  CAQ  aromatic  1.400  0.020  1.400
 9B2  CAL  CAM  aromatic  1.394  0.020  1.394
 9B2  CAQ  CAP  aromatic  1.374  0.020  1.374
 9B2  CAM  CAN  aromatic  1.383  0.020  1.383
 9B2  CAP  CAO  aromatic  1.410  0.020  1.410
 9B2  CAN  CAO  aromatic  1.405  0.020  1.405
 9B2  CAO  NAR  single    1.376  0.020  1.376
 9B2  NAR  CAS  single    1.453  0.020  1.453
 9B2  NAR  CAW  single    1.460  0.020  1.460
 9B2  CAS  CAT  single    1.524  0.020  1.524
 9B2  CAW  CAV  single    1.519  0.020  1.519
 9B2  CAT  CAU  single    1.522  0.020  1.522
 9B2  CAV  CAU  single    1.522  0.020  1.522
 9B2  CAS  H1   single    0.970  0.020  1.090
 9B2  CAS  H2   single    0.970  0.020  1.090
 9B2  CAT  H3   single    0.970  0.020  1.090
 9B2  CAT  H4   single    0.970  0.020  1.090
 9B2  CAU  H5   single    0.970  0.020  1.090
 9B2  CAU  H6   single    0.970  0.020  1.090
 9B2  CAV  H7   single    0.970  0.020  1.090
 9B2  CAV  H8   single    0.970  0.020  1.090
 9B2  CAW  H9   single    0.970  0.020  1.090
 9B2  CAW  H10  single    0.970  0.020  1.090
 9B2  CAP  H11  single    0.930  0.020  1.080
 9B2  CAQ  H12  single    0.930  0.020  1.080
 9B2  CAN  H13  single    0.930  0.020  1.080
 9B2  CAM  H14  single    0.930  0.020  1.080
 9B2  CAK  H15  single    0.930  0.020  1.080
 9B2  CAJ  H16  single    0.930  0.020  1.080
 9B2  CAI  H17  single    0.930  0.020  1.080
 9B2  CAH  H18  single    0.930  0.020  1.080
 9B2  NAC  H19  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
 9B2  H2   CAS  H1   107.28  3.000
 9B2  H2   CAS  NAR  111.02  3.000
 9B2  H1   CAS  NAR  109.26  3.000
 9B2  H2   CAS  CAT  109.84  3.000
 9B2  H1   CAS  CAT  108.61  3.000
 9B2  NAR  CAS  CAT  110.73  3.000
 9B2  H4   CAT  H3   106.97  3.000
 9B2  H4   CAT  CAU  109.56  3.000
 9B2  H3   CAT  CAU  110.98  3.000
 9B2  H4   CAT  CAS  108.77  3.000
 9B2  H3   CAT  CAS  108.63  3.000
 9B2  CAU  CAT  CAS  111.79  3.000
 9B2  H6   CAU  H5   106.74  3.000
 9B2  H6   CAU  CAV  110.70  3.000
 9B2  H5   CAU  CAV  109.51  3.000
 9B2  H6   CAU  CAT  110.54  3.000
 9B2  H5   CAU  CAT  109.61  3.000
 9B2  CAV  CAU  CAT  109.68  3.000
 9B2  H8   CAV  H7   107.13  3.000
 9B2  H8   CAV  CAW  109.33  3.000
 9B2  H7   CAV  CAW  108.73  3.000
 9B2  H8   CAV  CAU  109.95  3.000
 9B2  H7   CAV  CAU  111.05  3.000
 9B2  CAW  CAV  CAU  110.58  3.000
 9B2  H10  CAW  H9   106.70  3.000
 9B2  H10  CAW  NAR  110.10  3.000
 9B2  H9   CAW  NAR  109.16  3.000
 9B2  H10  CAW  CAV  109.84  3.000
 9B2  H9   CAW  CAV  109.28  3.000
 9B2  NAR  CAW  CAV  111.64  3.000
 9B2  CAO  NAR  CAW  119.12  3.000
 9B2  CAW  NAR  CAS  113.32  3.000
 9B2  CAO  NAR  CAS  119.75  3.000
 9B2  CAN  CAO  CAP  116.80  3.000
 9B2  CAN  CAO  NAR  122.50  3.000
 9B2  CAP  CAO  NAR  120.69  3.000
 9B2  H11  CAP  CAQ  118.25  3.000
 9B2  H11  CAP  CAO  120.29  3.000
 9B2  CAQ  CAP  CAO  121.43  3.000
 9B2  H12  CAQ  CAL  119.28  3.000
 9B2  H12  CAQ  CAP  119.11  3.000
 9B2  CAL  CAQ  CAP  121.60  3.000
 9B2  H13  CAN  CAM  118.01  3.000
 9B2  H13  CAN  CAO  120.68  3.000
 9B2  CAM  CAN  CAO  121.28  3.000
 9B2  H14  CAM  CAL  121.63  3.000
 9B2  H14  CAM  CAN  116.70  3.000
 9B2  CAL  CAM  CAN  121.62  3.000
 9B2  CAD  CAL  CAM  123.59  3.000
 9B2  CAM  CAL  CAQ  117.27  3.000
 9B2  CAD  CAL  CAQ  119.14  3.000
 9B2  NAC  CAD  NAE  122.07  3.000
 9B2  NAE  CAD  CAL  119.75  3.000
 9B2  NAC  CAD  CAL  118.18  3.000
 9B2  CAF  NAE  CAD  118.53  3.000
 9B2  CAG  CAF  CAK  118.66  3.000
 9B2  CAK  CAF  NAE  118.68  3.000
 9B2  CAG  CAF  NAE  122.65  3.000
 9B2  H15  CAK  CAJ  121.01  3.000
 9B2  H15  CAK  CAF  118.76  3.000
 9B2  CAJ  CAK  CAF  120.23  3.000
 9B2  H16  CAJ  CAI  119.60  3.000
 9B2  H16  CAJ  CAK  119.63  3.000
 9B2  CAI  CAJ  CAK  120.78  3.000
 9B2  H17  CAI  CAH  120.23  3.000
 9B2  H17  CAI  CAJ  120.00  3.000
 9B2  CAH  CAI  CAJ  119.78  3.000
 9B2  H18  CAH  CAG  119.65  3.000
 9B2  H18  CAH  CAI  120.38  3.000
 9B2  CAG  CAH  CAI  119.97  3.000
 9B2  CAB  CAG  CAH  120.90  3.000
 9B2  CAB  CAG  CAF  118.51  3.000
 9B2  CAH  CAG  CAF  120.58  3.000
 9B2  NAC  CAB  OAA  121.05  3.000
 9B2  NAC  CAB  CAG  113.32  3.000
 9B2  OAA  CAB  CAG  125.62  3.000
 9B2  H19  NAC  CAB  115.63  3.000
 9B2  H19  NAC  CAD  119.46  3.000
 9B2  CAB  NAC  CAD  124.88  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
 9B2  CONST_01  CAL  CAQ  CAP  CAO     0.00   0.0  0
 9B2  CONST_02  CAL  CAM  CAN  CAO     0.00   0.0  0
 9B2  CONST_03  CAM  CAL  CAQ  CAP     0.00   0.0  0
 9B2  CONST_04  CAM  CAN  CAO  CAP     0.00   0.0  0
 9B2  CONST_05  CAN  CAM  CAL  CAQ     0.00   0.0  0
 9B2  CONST_06  CAN  CAO  CAP  CAQ     0.00   0.0  0
 9B2  CONST_07  CAI  CAH  CAG  CAF     0.00   0.0  0
 9B2  CONST_08  CAI  CAJ  CAK  CAF     0.00   0.0  0
 9B2  CONST_09  CAH  CAI  CAJ  CAK     0.00   0.0  0
 9B2  CONST_10  CAH  CAG  CAF  CAK     0.00   0.0  0
 9B2  CONST_11  CAG  CAH  CAI  CAJ     0.00   0.0  0
 9B2  CONST_12  CAG  CAF  CAK  CAJ     0.00   0.0  0
 9B2  CONST_13  CAQ  CAP  CAO  NAR   180.00   0.0  0
 9B2  CONST_14  CAM  CAN  CAO  NAR   180.00   0.0  0
 9B2  CONST_15  CAD  CAL  CAQ  CAP   180.00   0.0  0
 9B2  CONST_16  CAD  CAL  CAM  CAN   180.00   0.0  0
 9B2  CONST_17  CAB  NAC  CAD  CAL   180.00   0.0  0
 9B2  CONST_18  CAF  NAE  CAD  CAL   180.00   0.0  0
 9B2  CONST_19  CAG  CAB  NAC  CAD     0.00   0.0  0
 9B2  CONST_20  CAB  NAC  CAD  NAE     0.00   0.0  0
 9B2  CONST_21  NAC  CAD  NAE  CAF     0.00   0.0  0
 9B2  CONST_22  OAA  CAB  NAC  CAD   180.00   0.0  0
 9B2  CONST_23  H11  CAP  CAO  NAR     0.00   0.0  0
 9B2  CONST_24  H13  CAN  CAO  NAR     0.00   0.0  0
 9B2  CONST_25  H12  CAQ  CAP  CAO   180.00   0.0  0
 9B2  CONST_26  H14  CAM  CAN  CAO   180.00   0.0  0
 9B2  CONST_27  H15  CAK  CAF  NAE     0.00   0.0  0
 9B2  CONST_28  H18  CAH  CAG  CAF   180.00   0.0  0
 9B2  CONST_29  H16  CAJ  CAK  CAF   180.00   0.0  0
 9B2  CONST_30  H17  CAI  CAJ  CAK   180.00   0.0  0
 9B2  CONST_31  H19  NAC  CAD  CAL     0.00   0.0  0
 9B2  Var_01    CAP  CAO  NAR  CAS  -170.21  30.0  3
 9B2  Var_02    CAV  CAW  NAR  CAS    56.92  30.0  1
 9B2  Var_03    CAV  CAU  CAT  CAS   -54.32  30.0  1
 9B2  Var_04    CAO  NAR  CAS  CAT   155.18  30.0  1
 9B2  Var_05    CAW  CAV  CAU  CAT    54.18  30.0  1
 9B2  Var_06    NAR  CAS  CAT  CAU    54.74  30.0  1
 9B2  Var_07    NAR  CAW  CAV  CAU   -55.49  30.0  1
 9B2  Var_08    NAC  CAD  CAL  CAQ   168.52  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
 9B2  plan-1  NAR  0.020
 9B2  plan-1  CAO  0.020
 9B2  plan-1  CAP  0.020
 9B2  plan-1  CAQ  0.020
 9B2  plan-1  CAN  0.020
 9B2  plan-1  CAM  0.020
 9B2  plan-1  CAL  0.020
 9B2  plan-1  CAD  0.020
 9B2  plan-1  H11  0.020
 9B2  plan-1  H12  0.020
 9B2  plan-1  H13  0.020
 9B2  plan-1  H14  0.020
 9B2  plan-2  CAL  0.020
 9B2  plan-2  CAD  0.020
 9B2  plan-2  NAE  0.020
 9B2  plan-2  CAF  0.020
 9B2  plan-2  CAK  0.020
 9B2  plan-2  CAJ  0.020
 9B2  plan-2  CAI  0.020
 9B2  plan-2  CAH  0.020
 9B2  plan-2  CAG  0.020
 9B2  plan-2  CAB  0.020
 9B2  plan-2  OAA  0.020
 9B2  plan-2  NAC  0.020
 9B2  plan-2  H15  0.020
 9B2  plan-2  H16  0.020
 9B2  plan-2  H17  0.020
 9B2  plan-2  H18  0.020
 9B2  plan-2  H19  0.020

