# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 17 15:56:14 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: 4-ethoxyquinazoline
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1ncnc2ccccc12
#
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
 BK9  BK9  '4-ethoxyquinazoline      '  ligand  23  13  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BK9
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
 BK9  N1    N  N     0  -0.472  -1.0076   1.6072  -0.0095
 BK9  C2    C  CR16  0   0.043   0.0950   2.3834  -0.0077
 BK9  N3    N  N     0  -0.445   1.3336   1.9961  -0.0035
 BK9  C4    C  CR66  0   0.255   1.5486   0.6513  -0.0013
 BK9  C5    C  CR66  0  -0.063   0.4790  -0.2670  -0.0034
 BK9  C6    C  CR6   0   0.556  -0.8250   0.3171  -0.0072
 BK9  CAA   C  CH3   0  -0.688  -4.1470  -1.1214  -0.0147
 BK9  CAB   C  CR16  0  -0.238   3.0971  -1.1927   0.0041
 BK9  CAC   C  CR16  0  -0.256   2.0254  -2.1046   0.0018
 BK9  CAE   C  CR16  0  -0.306   2.8684   0.1595   0.0028
 BK9  CAF   C  CR16  0  -0.283   0.7310  -1.6510  -0.0015
 BK9  CAG   C  CH2   0  -0.177  -3.1781   0.0339  -0.0104
 BK9  OAJ   O  O2    0  -0.448  -1.8481  -0.5094  -0.0075
 BK9  H2    H  HCR6  0   0.259  -0.0914   3.4520  -0.0098
 BK9  HA1   H  HCH3  0   0.238  -4.0337  -1.7467   0.8708
 BK9  HA2   H  HCH3  0   0.241  -5.1633  -0.7283  -0.0170
 BK9  HA3   H  HCH3  0   0.238  -4.0285  -1.7445  -0.9009
 BK9  HAB   H  HCR6  0   0.270   4.1131  -1.5657   0.0071
 BK9  HAC   H  HCR6  0   0.269   2.2256  -3.1675   0.0025
 BK9  HAE   H  HCR6  0   0.267   3.6863   0.8680   0.0042
 BK9  HAF   H  HCR6  0   0.268  -0.0899  -2.3548  -0.0041
 BK9  HAG1  H  HCH2  0   0.237  -3.3102   0.6647  -0.8912
 BK9  HAG2  H  HCH2  0   0.237  -3.3153   0.6623   0.8714

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
 BK9  C2   N1    aromatic  1.348  0.020  1.348
 BK9  N1   C6    aromatic  1.303  0.020  1.303
 BK9  C2   N3    aromatic  1.298  0.020  1.298
 BK9  C2   H2    single    0.930  0.020  1.080
 BK9  N3   C4    aromatic  1.362  0.020  1.362
 BK9  C4   C5    aromatic  1.410  0.020  1.410
 BK9  C4   CAE   aromatic  1.408  0.020  1.408
 BK9  C6   C5    aromatic  1.429  0.020  1.429
 BK9  C5   CAF   aromatic  1.407  0.020  1.407
 BK9  C6   OAJ   single    1.315  0.020  1.315
 BK9  CAG  CAA   single    1.508  0.020  1.508
 BK9  CAA  HA1   single    0.970  0.020  1.090
 BK9  CAA  HA2   single    0.970  0.020  1.090
 BK9  CAA  HA3   single    0.970  0.020  1.090
 BK9  CAE  CAB   aromatic  1.371  0.020  1.371
 BK9  CAB  CAC   aromatic  1.407  0.020  1.407
 BK9  CAB  HAB   single    0.930  0.020  1.080
 BK9  CAF  CAC   aromatic  1.372  0.020  1.372
 BK9  CAC  HAC   single    0.930  0.020  1.080
 BK9  CAE  HAE   single    0.930  0.020  1.080
 BK9  CAF  HAF   single    0.930  0.020  1.080
 BK9  OAJ  CAG   single    1.437  0.020  1.437
 BK9  CAG  HAG1  single    0.970  0.020  1.090
 BK9  CAG  HAG2  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
 BK9  C6    N1   C2    117.09  3.000
 BK9  H2    C2   N3    117.26  3.000
 BK9  H2    C2   N1    115.25  3.000
 BK9  N3    C2   N1    127.49  3.000
 BK9  C4    N3   C2    116.44  3.000
 BK9  CAE   C4   C5    118.92  3.000
 BK9  CAE   C4   N3    119.52  3.000
 BK9  C5    C4   N3    121.56  3.000
 BK9  CAF   C5   C6    124.45  3.000
 BK9  CAF   C5   C4    120.33  3.000
 BK9  C6    C5   C4    115.23  3.000
 BK9  OAJ   C6   C5    116.94  3.000
 BK9  OAJ   C6   N1    120.88  3.000
 BK9  C5    C6   N1    122.18  3.000
 BK9  HA3   CAA  HA2   107.82  3.000
 BK9  HA3   CAA  HA1   108.75  3.000
 BK9  HA2   CAA  HA1   107.80  3.000
 BK9  HA3   CAA  CAG   111.74  3.000
 BK9  HA2   CAA  CAG   108.84  3.000
 BK9  HA1   CAA  CAG   111.75  3.000
 BK9  HAB   CAB  CAE   119.76  3.000
 BK9  HAB   CAB  CAC   119.45  3.000
 BK9  CAE   CAB  CAC   120.79  3.000
 BK9  HAC   CAC  CAF   119.98  3.000
 BK9  HAC   CAC  CAB   119.73  3.000
 BK9  CAF   CAC  CAB   120.30  3.000
 BK9  HAE   CAE  CAB   121.30  3.000
 BK9  HAE   CAE  C4    118.66  3.000
 BK9  CAB   CAE  C4    120.04  3.000
 BK9  HAF   CAF  CAC   120.08  3.000
 BK9  HAF   CAF  C5    120.29  3.000
 BK9  CAC   CAF  C5    119.63  3.000
 BK9  HAG2  CAG  HAG1  107.70  3.000
 BK9  HAG2  CAG  OAJ   109.42  3.000
 BK9  HAG1  CAG  OAJ   109.41  3.000
 BK9  HAG2  CAG  CAA   111.26  3.000
 BK9  HAG1  CAG  CAA   111.28  3.000
 BK9  OAJ   CAG  CAA   107.76  3.000
 BK9  CAG   OAJ  C6    118.85  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
 BK9  CONST_01  C4   N3   C2   N1     0.00   0.0  0
 BK9  CONST_02  C4   C5   C6   N1     0.00   0.0  0
 BK9  CONST_03  CAF  C5   C6   N1   180.00   0.0  0
 BK9  CONST_04  C5   C6   N1   C2     0.00   0.0  0
 BK9  CONST_05  C5   C4   N3   C2     0.00   0.0  0
 BK9  CONST_06  CAE  C4   N3   C2   180.00   0.0  0
 BK9  CONST_07  C6   N1   C2   N3     0.00   0.0  0
 BK9  CONST_08  C6   C5   C4   N3     0.00   0.0  0
 BK9  CONST_09  CAF  C5   C4   N3   180.00   0.0  0
 BK9  CONST_10  CAB  CAE  C4   N3   180.00   0.0  0
 BK9  CONST_11  CAC  CAF  C5   C4     0.00   0.0  0
 BK9  CONST_12  CAC  CAB  CAE  C4     0.00   0.0  0
 BK9  CONST_13  CAB  CAE  C4   C5     0.00   0.0  0
 BK9  CONST_14  CAB  CAC  CAF  C5     0.00   0.0  0
 BK9  CONST_15  CAE  C4   C5   C6   180.00   0.0  0
 BK9  CONST_16  CAC  CAF  C5   C6   180.00   0.0  0
 BK9  CONST_17  CAF  C5   C4   CAE    0.00   0.0  0
 BK9  CONST_18  CAF  CAC  CAB  CAE    0.00   0.0  0
 BK9  CONST_19  OAJ  C6   N1   C2   180.00   0.0  0
 BK9  CONST_20  OAJ  C6   C5   C4   180.00   0.0  0
 BK9  CONST_21  OAJ  C6   C5   CAF    0.00   0.0  0
 BK9  CONST_22  HAE  CAE  C4   N3     0.00   0.0  0
 BK9  CONST_23  H2   C2   N3   C4   180.00   0.0  0
 BK9  CONST_24  HAF  CAF  C5   C4   180.00   0.0  0
 BK9  CONST_25  HAB  CAB  CAE  C4   180.00   0.0  0
 BK9  CONST_26  HAC  CAC  CAF  C5   180.00   0.0  0
 BK9  Var_01    CAA  CAG  OAJ  C6   179.82  30.0  3
 BK9  Var_02    HA1  CAA  CAG  OAJ   61.07  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
 BK9  plan-1  N1   0.020
 BK9  plan-1  C2   0.020
 BK9  plan-1  N3   0.020
 BK9  plan-1  C4   0.020
 BK9  plan-1  C5   0.020
 BK9  plan-1  C6   0.020
 BK9  plan-1  CAB  0.020
 BK9  plan-1  CAC  0.020
 BK9  plan-1  CAE  0.020
 BK9  plan-1  CAF  0.020
 BK9  plan-1  OAJ  0.020
 BK9  plan-1  H2   0.020
 BK9  plan-1  HAB  0.020
 BK9  plan-1  HAC  0.020
 BK9  plan-1  HAE  0.020
 BK9  plan-1  HAF  0.020

