# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 03:56:14 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: quinazoline-2,4-diamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1nc(N)c2ccccc2n1
#
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
 Q24  Q24  'quinazoline-2,4-diamine  '  ligand  20  12  .  2021-08-20  2021-08-20  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Q24
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
 Q24  N1    N  N     0  -0.529  -0.8433  -1.4536   0.0146
 Q24  C2    C  CR6   0   0.516  -1.8709  -0.6312   0.0240
 Q24  N3    N  N     0  -0.510  -1.8310   0.7172   0.0142
 Q24  C4    C  CR6   0   0.482  -0.6510   1.2984  -0.0005
 Q24  C5    C  CR16  0  -0.294   1.8587   1.0661  -0.0147
 Q24  C6    C  CR16  0  -0.273   2.9605   0.2460  -0.0201
 Q24  C7    C  CR16  0  -0.245   2.7853  -1.1478  -0.0149
 Q24  C8    C  CR16  0  -0.327   1.5294  -1.7002  -0.0036
 Q24  C4A   C  CR66  0  -0.044   0.5639   0.5214  -0.0026
 Q24  C8A   C  CR66  0   0.257   0.3810  -0.8782   0.0035
 Q24  NA2   N  NH2   0  -0.824  -3.1113  -1.1674   0.0846
 Q24  NA4   N  NH2   0  -0.824  -0.6184   2.6332  -0.0224
 Q24  H5    H  HCR6  0   0.250   2.0090   2.1388  -0.0202
 Q24  H6    H  HCR6  0   0.259   3.9558   0.6691  -0.0290
 Q24  H7    H  HCR6  0   0.261   3.6527  -1.7956  -0.0195
 Q24  H8    H  HCR6  0   0.252   1.3946  -2.7744  -0.0003
 Q24  HNA2  H  HNH2  0   0.388  -3.2140  -2.1492  -0.1056
 Q24  HNAA  H  HNH2  0   0.389  -3.8948  -0.5809  -0.1444
 Q24  HNA4  H  HNH2  0   0.403  -1.4807   3.1482   0.0275
 Q24  HNAB  H  HNH2  0   0.416   0.2347   3.1583   0.0283

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
 Q24  N1   C2    aromatic  1.316  0.020  1.316
 Q24  N1   C8A   aromatic  1.353  0.020  1.353
 Q24  C2   N3    aromatic  1.349  0.020  1.349
 Q24  C2   NA2   single    1.353  0.020  1.353
 Q24  N3   C4    aromatic  1.315  0.020  1.315
 Q24  C4   C4A   aromatic  1.442  0.020  1.442
 Q24  C4   NA4   single    1.335  0.020  1.335
 Q24  C5   C6    aromatic  1.374  0.020  1.374
 Q24  C5   C4A   aromatic  1.405  0.020  1.405
 Q24  C6   C7    aromatic  1.405  0.020  1.405
 Q24  C7   C8    aromatic  1.372  0.020  1.372
 Q24  C8   C8A   aromatic  1.412  0.020  1.412
 Q24  C4A  C8A   aromatic  1.412  0.020  1.412
 Q24  C5   H5    single    0.930  0.020  1.080
 Q24  C6   H6    single    0.930  0.020  1.080
 Q24  C7   H7    single    0.930  0.020  1.080
 Q24  C8   H8    single    0.930  0.020  1.080
 Q24  NA2  HNA2  single    0.890  0.020  1.040
 Q24  NA2  HNAA  single    0.890  0.020  1.040
 Q24  NA4  HNA4  single    0.860  0.020  1.020
 Q24  NA4  HNAB  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
 Q24  C8A   N1   C2    116.16  3.000
 Q24  NA2   C2   N3    115.07  3.000
 Q24  NA2   C2   N1    117.94  3.000
 Q24  N3    C2   N1    126.97  3.000
 Q24  C4    N3   C2    117.92  3.000
 Q24  NA4   C4   C4A   121.19  3.000
 Q24  NA4   C4   N3    117.63  3.000
 Q24  C4A   C4   N3    121.17  3.000
 Q24  H5    C5   C4A   120.79  3.000
 Q24  H5    C5   C6    118.68  3.000
 Q24  C4A   C5   C6    120.53  3.000
 Q24  H6    C6   C7    120.19  3.000
 Q24  H6    C6   C5    120.31  3.000
 Q24  C7    C6   C5    119.49  3.000
 Q24  H7    C7   C8    119.51  3.000
 Q24  H7    C7   C6    119.59  3.000
 Q24  C8    C7   C6    120.90  3.000
 Q24  H8    C8   C8A   118.44  3.000
 Q24  H8    C8   C7    120.89  3.000
 Q24  C8A   C8   C7    120.67  3.000
 Q24  C8A   C4A  C5    120.26  3.000
 Q24  C8A   C4A  C4    115.15  3.000
 Q24  C5    C4A  C4    124.58  3.000
 Q24  C4A   C8A  C8    118.15  3.000
 Q24  C4A   C8A  N1    122.62  3.000
 Q24  C8    C8A  N1    119.23  3.000
 Q24  HNAA  NA2  HNA2  116.55  3.000
 Q24  HNAA  NA2  C2    118.25  3.000
 Q24  HNA2  NA2  C2    118.19  3.000
 Q24  HNAB  NA4  HNA4  117.31  3.000
 Q24  HNAB  NA4  C4    122.90  3.000
 Q24  HNA4  NA4  C4    119.34  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
 Q24  CONST_01  C4    N3   C2   N1     0.00  0.0  0
 Q24  CONST_02  C7    C8   C8A  N1   180.00  0.0  0
 Q24  CONST_03  C4    C4A  C8A  N1     0.00  0.0  0
 Q24  CONST_04  C5    C4A  C8A  N1   180.00  0.0  0
 Q24  CONST_05  C8    C8A  N1   C2   180.00  0.0  0
 Q24  CONST_06  C4A   C8A  N1   C2     0.00  0.0  0
 Q24  CONST_07  C4A   C4   N3   C2     0.00  0.0  0
 Q24  CONST_08  C8A   N1   C2   N3     0.00  0.0  0
 Q24  CONST_09  C5    C4A  C4   N3   180.00  0.0  0
 Q24  CONST_10  C8A   C4A  C4   N3     0.00  0.0  0
 Q24  CONST_11  C6    C5   C4A  C4   180.00  0.0  0
 Q24  CONST_12  C8    C8A  C4A  C4   180.00  0.0  0
 Q24  CONST_13  C8    C7   C6   C5     0.00  0.0  0
 Q24  CONST_14  C8    C8A  C4A  C5     0.00  0.0  0
 Q24  CONST_15  C8A   C4A  C5   C6     0.00  0.0  0
 Q24  CONST_16  C8A   C8   C7   C6     0.00  0.0  0
 Q24  CONST_17  C4A   C5   C6   C7     0.00  0.0  0
 Q24  CONST_18  C4A   C8A  C8   C7     0.00  0.0  0
 Q24  CONST_19  NA4   C4   N3   C2   180.00  0.0  0
 Q24  CONST_20  NA2   C2   N3   C4   180.00  0.0  0
 Q24  CONST_21  NA4   C4   C4A  C5     0.00  0.0  0
 Q24  CONST_22  NA2   C2   N1   C8A  180.00  0.0  0
 Q24  CONST_23  NA4   C4   C4A  C8A  180.00  0.0  0
 Q24  CONST_24  H8    C8   C8A  N1     0.00  0.0  0
 Q24  CONST_25  H5    C5   C4A  C4     0.00  0.0  0
 Q24  CONST_26  H7    C7   C6   C5   180.00  0.0  0
 Q24  CONST_27  H6    C6   C7   C8   180.00  0.0  0
 Q24  CONST_28  HNA2  NA2  C2   N1     0.00  0.0  0
 Q24  CONST_30  HNA4  NA4  C4   N3     0.00  0.0  0
 Q24  CONST_31  HNAB  NA4  C4   N3   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
 Q24  plan-1  N1    0.020
 Q24  plan-1  C2    0.020
 Q24  plan-1  N3    0.020
 Q24  plan-1  C4    0.020
 Q24  plan-1  C5    0.020
 Q24  plan-1  C6    0.020
 Q24  plan-1  C7    0.020
 Q24  plan-1  C8    0.020
 Q24  plan-1  C4A   0.020
 Q24  plan-1  C8A   0.020
 Q24  plan-1  NA2   0.020
 Q24  plan-1  NA4   0.020
 Q24  plan-1  H5    0.020
 Q24  plan-1  H6    0.020
 Q24  plan-1  H7    0.020
 Q24  plan-1  H8    0.020
 Q24  plan-2  C2    0.020
 Q24  plan-2  NA2   0.020
 Q24  plan-2  HNA2  0.020
 Q24  plan-2  HNAA  0.020
 Q24  plan-3  C4    0.020
 Q24  plan-3  NA4   0.020
 Q24  plan-3  HNA4  0.020
 Q24  plan-3  HNAB  0.020

