# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 00:11:50 2020
#   Inital geometry file: a 57 line input string
#   Ligand name: quinazoline-2,4,6-triamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ccc2nc(N)nc(N)c2c1
#
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
 TAQ  TAQ  quinazoline-2,4,6-triamine  ligand  22  13  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TAQ
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
 TAQ  C6    C  CR6   0   0.300   0.0427  -0.0480   2.6130
 TAQ  N4    N  NH2   0  -0.863  -0.3403  -0.1282   3.9410
 TAQ  C1    C  CR16  0  -0.303   1.4175  -0.0594   2.2780
 TAQ  C2    C  CR16  0  -0.320   1.8376  -0.0314   0.9757
 TAQ  C3    C  CR66  0   0.224   0.9124   0.0008  -0.0892
 TAQ  N3    N  N     0  -0.522   1.3632   0.0344  -1.3694
 TAQ  C8    C  CR6   0   0.498   0.4446   0.0706  -2.3036
 TAQ  N2    N  NH2   0  -0.828   0.8472   0.1704  -3.6008
 TAQ  N1    N  N     0  -0.507  -0.8932   0.0519  -2.1208
 TAQ  C7    C  CR6   0   0.462  -1.3487   0.0120  -0.8893
 TAQ  C4    C  CR66  0  -0.018  -0.4545  -0.0003   0.2404
 TAQ  C5    C  CR16  0  -0.389  -0.8761  -0.0119   1.5820
 TAQ  NAA   N  NH2   0  -0.824  -2.6798   0.0060  -0.7172
 TAQ  H4N1  H  HNH2  0   0.377   0.3188   0.2611   4.5967
 TAQ  H4N2  H  HNH2  0   0.376  -1.2749   0.1954   4.1366
 TAQ  H1    H  HCR6  0   0.265   2.1522  -0.0877   3.0743
 TAQ  H2    H  HCR6  0   0.252   2.8958  -0.0331   0.7455
 TAQ  H2N1  H  HNH2  0   0.383   0.1842  -0.1104  -4.3033
 TAQ  H2N2  H  HNH2  0   0.382   1.8033  -0.0745  -3.7966
 TAQ  H5    H  HCR6  0   0.246  -1.9312   0.0140   1.8295
 TAQ  HAA1  H  HNH2  0   0.398  -3.2621  -0.1150  -1.5288
 TAQ  HAA2  H  HNH2  0   0.411  -3.0939  -0.2367   0.1645

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
 TAQ  C6   N4    single    1.384  0.020  1.384
 TAQ  C6   C1    aromatic  1.415  0.020  1.415
 TAQ  C6   C5    aromatic  1.382  0.020  1.382
 TAQ  N4   H4N1  single    0.890  0.020  1.040
 TAQ  N4   H4N2  single    0.890  0.020  1.040
 TAQ  C1   C2    aromatic  1.369  0.020  1.369
 TAQ  C1   H1    single    0.930  0.020  1.080
 TAQ  C2   C3    aromatic  1.411  0.020  1.411
 TAQ  C2   H2    single    0.930  0.020  1.080
 TAQ  C3   N3    aromatic  1.358  0.020  1.358
 TAQ  C3   C4    aromatic  1.406  0.020  1.406
 TAQ  N3   C8    aromatic  1.311  0.020  1.311
 TAQ  C8   N2    single    1.362  0.020  1.362
 TAQ  C8   N1    aromatic  1.350  0.020  1.350
 TAQ  N2   H2N1  single    0.890  0.020  1.040
 TAQ  N2   H2N2  single    0.890  0.020  1.040
 TAQ  N1   C7    aromatic  1.314  0.020  1.314
 TAQ  C7   C4    aromatic  1.441  0.020  1.441
 TAQ  C7   NAA   single    1.342  0.020  1.342
 TAQ  C4   C5    aromatic  1.406  0.020  1.406
 TAQ  C5   H5    single    0.930  0.020  1.080
 TAQ  NAA  HAA1  single    0.890  0.020  1.040
 TAQ  NAA  HAA2  single    0.890  0.020  1.040

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
 TAQ  C5    C6   C1    118.01  3.000
 TAQ  C5    C6   N4    122.23  3.000
 TAQ  C1    C6   N4    119.70  3.000
 TAQ  H4N2  N4   H4N1  110.85  3.000
 TAQ  H4N2  N4   C6    115.08  3.000
 TAQ  H4N1  N4   C6    114.88  3.000
 TAQ  H1    C1   C2    119.44  3.000
 TAQ  H1    C1   C6    119.00  3.000
 TAQ  C2    C1   C6    121.56  3.000
 TAQ  H2    C2   C3    118.71  3.000
 TAQ  H2    C2   C1    120.15  3.000
 TAQ  C3    C2   C1    121.15  3.000
 TAQ  C4    C3   N3    122.95  3.000
 TAQ  C4    C3   C2    117.42  3.000
 TAQ  N3    C3   C2    119.63  3.000
 TAQ  C8    N3   C3    116.11  3.000
 TAQ  N1    C8   N2    115.01  3.000
 TAQ  N1    C8   N3    126.69  3.000
 TAQ  N2    C8   N3    118.28  3.000
 TAQ  H2N2  N2   H2N1  114.99  3.000
 TAQ  H2N2  N2   C8    116.64  3.000
 TAQ  H2N1  N2   C8    116.73  3.000
 TAQ  C7    N1   C8    118.08  3.000
 TAQ  NAA   C7   C4    120.99  3.000
 TAQ  NAA   C7   N1    117.66  3.000
 TAQ  C4    C7   N1    121.34  3.000
 TAQ  C5    C4   C7    124.20  3.000
 TAQ  C5    C4   C3    121.00  3.000
 TAQ  C7    C4   C3    114.80  3.000
 TAQ  H5    C5   C4    120.62  3.000
 TAQ  H5    C5   C6    118.53  3.000
 TAQ  C4    C5   C6    120.85  3.000
 TAQ  HAA2  NAA  HAA1  116.14  3.000
 TAQ  HAA2  NAA  C7    121.52  3.000
 TAQ  HAA1  NAA  C7    118.11  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
 TAQ  CONST_01  C3    C2   C1  C6    0.00  0.0  0
 TAQ  CONST_02  C3    C4   C5  C6    0.00  0.0  0
 TAQ  CONST_03  C7    C4   C5  C6  180.00  0.0  0
 TAQ  CONST_04  C4    C5   C6  C1    0.00  0.0  0
 TAQ  CONST_05  N3    C3   C2  C1  180.00  0.0  0
 TAQ  CONST_06  C4    C3   C2  C1    0.00  0.0  0
 TAQ  CONST_07  C5    C6   C1  C2    0.00  0.0  0
 TAQ  CONST_08  C8    N3   C3  C2  180.00  0.0  0
 TAQ  CONST_09  C7    C4   C3  C2  180.00  0.0  0
 TAQ  CONST_10  C5    C4   C3  C2    0.00  0.0  0
 TAQ  CONST_11  N1    C8   N3  C3    0.00  0.0  0
 TAQ  CONST_12  N1    C7   C4  C3    0.00  0.0  0
 TAQ  CONST_13  C7    C4   C3  N3    0.00  0.0  0
 TAQ  CONST_14  C5    C4   C3  N3  180.00  0.0  0
 TAQ  CONST_15  C7    N1   C8  N3    0.00  0.0  0
 TAQ  CONST_16  C4    C3   N3  C8    0.00  0.0  0
 TAQ  CONST_17  C4    C7   N1  C8    0.00  0.0  0
 TAQ  CONST_18  C5    C4   C7  N1  180.00  0.0  0
 TAQ  CONST_19  C2    C1   C6  N4  180.00  0.0  0
 TAQ  CONST_20  C4    C5   C6  N4  180.00  0.0  0
 TAQ  CONST_21  N2    C8   N3  C3  180.00  0.0  0
 TAQ  CONST_22  NAA   C7   C4  C3  180.00  0.0  0
 TAQ  CONST_23  NAA   C7   N1  C8  180.00  0.0  0
 TAQ  CONST_24  C7    N1   C8  N2  180.00  0.0  0
 TAQ  CONST_25  NAA   C7   C4  C5    0.00  0.0  0
 TAQ  CONST_26  H2    C2   C1  C6  180.00  0.0  0
 TAQ  CONST_27  H5    C5   C6  C1  180.00  0.0  0
 TAQ  CONST_28  H1    C1   C2  C3  180.00  0.0  0
 TAQ  CONST_33  HAA1  NAA  C7  N1    0.00  0.0  0
 TAQ  CONST_34  HAA2  NAA  C7  N1  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
 TAQ  plan-1  C6    0.020
 TAQ  plan-1  N4    0.020
 TAQ  plan-1  C1    0.020
 TAQ  plan-1  C2    0.020
 TAQ  plan-1  C3    0.020
 TAQ  plan-1  N3    0.020
 TAQ  plan-1  C8    0.020
 TAQ  plan-1  N2    0.020
 TAQ  plan-1  N1    0.020
 TAQ  plan-1  C7    0.020
 TAQ  plan-1  C4    0.020
 TAQ  plan-1  C5    0.020
 TAQ  plan-1  NAA   0.020
 TAQ  plan-1  H1    0.020
 TAQ  plan-1  H2    0.020
 TAQ  plan-1  H5    0.020
 TAQ  plan-2  C6    0.020
 TAQ  plan-2  N4    0.020
 TAQ  plan-2  H4N1  0.020
 TAQ  plan-2  H4N2  0.020
 TAQ  plan-3  C8    0.020
 TAQ  plan-3  N2    0.020
 TAQ  plan-3  H2N1  0.020
 TAQ  plan-3  H2N2  0.020
 TAQ  plan-4  C7    0.020
 TAQ  plan-4  NAA   0.020
 TAQ  plan-4  HAA1  0.020
 TAQ  plan-4  HAA2  0.020

