# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 16:38:23 2020
#   Inital geometry file: a 49 line input string
#   Ligand name: quinazolin-4-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2ccccc12
#
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
 1LQ  1LQ  'quinazolin-4-amine       '  ligand  18  11  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_1LQ
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
 1LQ  CAE  C  CR16  0  -0.311   1.7630   1.2405  -0.0015
 1LQ  CAB  C  CR16  0  -0.243   2.7194   0.2580  -0.0124
 1LQ  CAC  C  CR16  0  -0.259   2.3517  -1.0982  -0.0268
 1LQ  CAF  C  CR16  0  -0.291   1.0253  -1.4508  -0.0291
 1LQ  C5   C  CR66  0  -0.024   0.0283  -0.4586  -0.0167
 1LQ  C4   C  CR66  0   0.241   0.3941   0.9032  -0.0033
 1LQ  N3   N  N     0  -0.465  -0.5327   1.8999   0.0072
 1LQ  C2   C  CR16  0   0.036  -1.7779   1.5169   0.0045
 1LQ  N1   N  N     0  -0.470  -2.2599   0.2690  -0.0067
 1LQ  C6   C  CR6   0   0.482  -1.3866  -0.7250  -0.0172
 1LQ  NAA  N  NH2   0  -0.819  -1.8656  -1.9693  -0.0339
 1LQ  H1   H  HCR6  0   0.261   2.0358   2.2881   0.0085
 1LQ  H2   H  HCR6  0   0.267   3.7681   0.5254  -0.0110
 1LQ  H3   H  HCR6  0   0.268   3.1153  -1.8636  -0.0366
 1LQ  H4   H  HCR6  0   0.255   0.7677  -2.5020  -0.0414
 1LQ  H5   H  HCR6  0   0.248  -2.5292   2.3008   0.0131
 1LQ  H6   H  HNH2  0   0.418  -1.2807  -2.7846  -0.0066
 1LQ  H7   H  HNH2  0   0.406  -2.8611  -2.1126  -0.0118

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
 1LQ  CAC  CAF  aromatic  1.372  0.020  1.372
 1LQ  CAC  CAB  aromatic  1.405  0.020  1.405
 1LQ  CAF  C5   aromatic  1.407  0.020  1.407
 1LQ  CAB  CAE  aromatic  1.371  0.020  1.371
 1LQ  NAA  C6   single    1.333  0.020  1.333
 1LQ  C5   C6   aromatic  1.440  0.020  1.440
 1LQ  C5   C4   aromatic  1.410  0.020  1.410
 1LQ  CAE  C4   aromatic  1.410  0.020  1.410
 1LQ  C6   N1   aromatic  1.323  0.020  1.323
 1LQ  C4   N3   aromatic  1.361  0.020  1.361
 1LQ  N1   C2   aromatic  1.338  0.020  1.338
 1LQ  N3   C2   aromatic  1.303  0.020  1.303
 1LQ  CAE  H1   single    0.930  0.020  1.080
 1LQ  CAB  H2   single    0.930  0.020  1.080
 1LQ  CAC  H3   single    0.930  0.020  1.080
 1LQ  CAF  H4   single    0.930  0.020  1.080
 1LQ  C2   H5   single    0.930  0.020  1.080
 1LQ  NAA  H6   single    0.860  0.020  1.020
 1LQ  NAA  H7   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
 1LQ  H1   CAE  C4   118.44  3.000
 1LQ  H1   CAE  CAB  121.18  3.000
 1LQ  C4   CAE  CAB  120.38  3.000
 1LQ  H2   CAB  CAC  119.48  3.000
 1LQ  H2   CAB  CAE  119.92  3.000
 1LQ  CAC  CAB  CAE  120.60  3.000
 1LQ  H3   CAC  CAF  120.04  3.000
 1LQ  H3   CAC  CAB  119.90  3.000
 1LQ  CAF  CAC  CAB  120.06  3.000
 1LQ  H4   CAF  C5   121.10  3.000
 1LQ  H4   CAF  CAC  118.66  3.000
 1LQ  C5   CAF  CAC  120.25  3.000
 1LQ  C6   C5   C4   115.70  3.000
 1LQ  C4   C5   CAF  119.83  3.000
 1LQ  C6   C5   CAF  124.47  3.000
 1LQ  N3   C4   C5   122.05  3.000
 1LQ  N3   C4   CAE  119.07  3.000
 1LQ  C5   C4   CAE  118.88  3.000
 1LQ  C2   N3   C4   115.82  3.000
 1LQ  H5   C2   N1   115.10  3.000
 1LQ  H5   C2   N3   116.69  3.000
 1LQ  N1   C2   N3   128.21  3.000
 1LQ  C6   N1   C2   117.59  3.000
 1LQ  NAA  C6   N1   117.65  3.000
 1LQ  N1   C6   C5   120.63  3.000
 1LQ  NAA  C6   C5   121.72  3.000
 1LQ  H7   NAA  H6   117.40  3.000
 1LQ  H7   NAA  C6   119.22  3.000
 1LQ  H6   NAA  C6   123.25  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
 1LQ  CONST_01  CAF  CAC  CAB  CAE    0.00  0.0  0
 1LQ  CONST_02  CAF  C5   C4   CAE    0.00  0.0  0
 1LQ  CONST_03  C6   C5   C4   CAE  180.00  0.0  0
 1LQ  CONST_04  C2   N3   C4   CAE  180.00  0.0  0
 1LQ  CONST_05  C5   CAF  CAC  CAB    0.00  0.0  0
 1LQ  CONST_06  C5   C4   CAE  CAB    0.00  0.0  0
 1LQ  CONST_07  N3   C4   CAE  CAB  180.00  0.0  0
 1LQ  CONST_08  C6   C5   CAF  CAC  180.00  0.0  0
 1LQ  CONST_09  C4   C5   CAF  CAC    0.00  0.0  0
 1LQ  CONST_10  C4   CAE  CAB  CAC    0.00  0.0  0
 1LQ  CONST_11  N1   C6   C5   CAF  180.00  0.0  0
 1LQ  CONST_12  N3   C4   C5   CAF  180.00  0.0  0
 1LQ  CONST_13  C2   N1   C6   C5     0.00  0.0  0
 1LQ  CONST_14  C2   N3   C4   C5     0.00  0.0  0
 1LQ  CONST_15  N1   C6   C5   C4     0.00  0.0  0
 1LQ  CONST_16  N1   C2   N3   C4     0.00  0.0  0
 1LQ  CONST_17  C6   C5   C4   N3     0.00  0.0  0
 1LQ  CONST_18  C6   N1   C2   N3     0.00  0.0  0
 1LQ  CONST_19  NAA  C6   C5   CAF    0.00  0.0  0
 1LQ  CONST_20  NAA  C6   C5   C4   180.00  0.0  0
 1LQ  CONST_21  NAA  C6   N1   C2   180.00  0.0  0
 1LQ  CONST_22  H3   CAC  CAB  CAE  180.00  0.0  0
 1LQ  CONST_23  H4   CAF  CAC  CAB  180.00  0.0  0
 1LQ  CONST_24  H1   CAE  CAB  CAC  180.00  0.0  0
 1LQ  CONST_25  H2   CAB  CAC  CAF  180.00  0.0  0
 1LQ  CONST_26  H5   C2   N3   C4   180.00  0.0  0
 1LQ  CONST_27  H6   NAA  C6   C5     0.00  0.0  0
 1LQ  CONST_28  H7   NAA  C6   C5   180.00  0.0  0

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
 1LQ  plan-1  CAE  0.020
 1LQ  plan-1  CAB  0.020
 1LQ  plan-1  CAC  0.020
 1LQ  plan-1  CAF  0.020
 1LQ  plan-1  C5   0.020
 1LQ  plan-1  C4   0.020
 1LQ  plan-1  N3   0.020
 1LQ  plan-1  C2   0.020
 1LQ  plan-1  N1   0.020
 1LQ  plan-1  C6   0.020
 1LQ  plan-1  NAA  0.020
 1LQ  plan-1  H1   0.020
 1LQ  plan-1  H2   0.020
 1LQ  plan-1  H3   0.020
 1LQ  plan-1  H4   0.020
 1LQ  plan-1  H5   0.020
 1LQ  plan-2  C6   0.020
 1LQ  plan-2  NAA  0.020
 1LQ  plan-2  H6   0.020
 1LQ  plan-2  H7   0.020

