# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 10:51:44 2022
#   Inital geometry file: a 68 line input string
#   Ligand name: 2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC1=Nc2cc3nc(N)[nH]c3cc2C(=O)N1
#
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
 BGU  BGU  2,6-diamino-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one  ligand  24  16  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BGU
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
 BGU  N2    N  NR15  0  -0.729   2.9342   0.9719   0.0465
 BGU  C3    C  CR56  0   0.357   1.6011   0.6225   0.0412
 BGU  C7    C  CR16  0  -0.350   0.4452   1.3535   0.0345
 BGU  C8    C  CR66  0  -0.156  -0.7626   0.6393   0.0268
 BGU  C14   C  CR66  0   0.274  -0.7899  -0.7762   0.0280
 BGU  C15   C  CR16  0  -0.448   0.4131  -1.4931   0.0352
 BGU  C4    C  CR56  0   0.196   1.6084  -0.7960   0.0400
 BGU  N5    N  N     0  -0.529   2.8943  -1.2631   0.0405
 BGU  C1    C  CR5   0   0.627   3.6487  -0.1837   0.0434
 BGU  N6    N  NH2   0  -0.845   4.9935  -0.1882   0.0911
 BGU  N13   N  N     0  -0.527  -1.9658  -1.4857   0.0182
 BGU  C12   C  CR6   0   0.640  -3.0753  -0.8235   0.0155
 BGU  N16   N  NH2   0  -0.835  -4.2636  -1.4632   0.0638
 BGU  N11   N  NR16  0  -0.719  -3.1299   0.5448   0.0098
 BGU  C9    C  CR6   0   0.543  -2.0197   1.3600   0.0159
 BGU  O10   O  O     0  -0.473  -2.1453   2.5755   0.0124
 BGU  HN2   H  HNR5  0   0.420   3.3104   1.9064   0.0484
 BGU  H7    H  HCR6  0   0.268   0.4468   2.4355   0.0337
 BGU  H15   H  HCR6  0   0.246   0.3923  -2.5752   0.0337
 BGU  HN61  H  HNH2  0   0.404   5.4443  -1.0571  -0.1428
 BGU  HN62  H  HNH2  0   0.406   5.4914   0.6358  -0.2025
 BGU  H161  H  HNH2  0   0.403  -4.2439  -2.4530  -0.1156
 BGU  H162  H  HNH2  0   0.405  -5.0985  -0.9899  -0.2390
 BGU  HN11  H  HNR6  0   0.420  -4.0305   1.0057   0.0154

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
 BGU  N6   C1    single    1.346  0.020  1.346
 BGU  C1   N5    aromatic  1.317  0.020  1.317
 BGU  C1   N2    aromatic  1.359  0.020  1.359
 BGU  N5   C4    aromatic  1.368  0.020  1.368
 BGU  N2   C3    aromatic  1.378  0.020  1.378
 BGU  C4   C3    aromatic  1.419  0.020  1.419
 BGU  C4   C15   aromatic  1.384  0.020  1.384
 BGU  C3   C7    aromatic  1.368  0.020  1.368
 BGU  C15  C14   aromatic  1.400  0.020  1.400
 BGU  C7   C8    aromatic  1.403  0.020  1.403
 BGU  C14  C8    aromatic  1.416  0.020  1.416
 BGU  C14  N13   single    1.373  0.020  1.373
 BGU  C8   C9    single    1.449  0.020  1.449
 BGU  N13  C12   double    1.292  0.020  1.292
 BGU  C9   O10   double    1.222  0.020  1.222
 BGU  C9   N11   single    1.377  0.020  1.377
 BGU  C12  N11   single    1.369  0.020  1.369
 BGU  C12  N16   single    1.350  0.020  1.350
 BGU  N2   HN2   single    0.860  0.020  1.020
 BGU  C7   H7    single    0.930  0.020  1.080
 BGU  C15  H15   single    0.930  0.020  1.080
 BGU  N6   HN61  single    0.890  0.020  1.040
 BGU  N6   HN62  single    0.890  0.020  1.040
 BGU  N16  H161  single    0.890  0.020  1.040
 BGU  N16  H162  single    0.890  0.020  1.040
 BGU  N11  HN11  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
 BGU  HN2   N2   C1    126.34  3.000
 BGU  HN2   N2   C3    126.61  3.000
 BGU  C1    N2   C3    107.05  3.000
 BGU  C4    C3   C7    122.60  3.000
 BGU  C7    C3   N2    133.01  3.000
 BGU  C4    C3   N2    104.39  3.000
 BGU  H7    C7   C8    120.68  3.000
 BGU  H7    C7   C3    122.22  3.000
 BGU  C8    C7   C3    117.10  3.000
 BGU  C9    C8   C14   118.72  3.000
 BGU  C9    C8   C7    119.58  3.000
 BGU  C14   C8   C7    121.70  3.000
 BGU  N13   C14  C15   118.10  3.000
 BGU  N13   C14  C8    122.21  3.000
 BGU  C15   C14  C8    119.68  3.000
 BGU  H15   C15  C4    121.35  3.000
 BGU  H15   C15  C14   119.69  3.000
 BGU  C4    C15  C14   118.96  3.000
 BGU  N5    C4   C15   129.78  3.000
 BGU  C15   C4   C3    119.95  3.000
 BGU  N5    C4   C3    110.26  3.000
 BGU  C1    N5   C4    104.99  3.000
 BGU  N6    C1   N5    124.74  3.000
 BGU  N5    C1   N2    113.32  3.000
 BGU  N6    C1   N2    121.89  3.000
 BGU  HN62  N6   HN61  114.67  3.000
 BGU  HN62  N6   C1    118.77  3.000
 BGU  HN61  N6   C1    116.25  3.000
 BGU  C12   N13  C14   118.06  3.000
 BGU  N11   C12  N16   116.00  3.000
 BGU  N16   C12  N13   120.85  3.000
 BGU  N11   C12  N13   123.12  3.000
 BGU  H162  N16  H161  115.17  3.000
 BGU  H162  N16  C12   119.77  3.000
 BGU  H161  N16  C12   116.26  3.000
 BGU  HN11  N11  C9    116.60  3.000
 BGU  HN11  N11  C12   119.38  3.000
 BGU  C9    N11  C12   124.01  3.000
 BGU  O10   C9   N11   120.40  3.000
 BGU  N11   C9   C8    113.88  3.000
 BGU  O10   C9   C8    125.72  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
 BGU  CONST_01  C4    N5   C1   N2     0.00  0.0  0
 BGU  CONST_02  N5    C4   C3   N2     0.00  0.0  0
 BGU  CONST_03  C15   C4   C3   N2   180.00  0.0  0
 BGU  CONST_04  C8    C7   C3   N2   180.00  0.0  0
 BGU  CONST_05  N5    C1   N2   C3     0.00  0.0  0
 BGU  CONST_06  C1    N5   C4   C3     0.00  0.0  0
 BGU  CONST_07  C14   C15  C4   C3     0.00  0.0  0
 BGU  CONST_08  C14   C8   C7   C3     0.00  0.0  0
 BGU  CONST_09  C1    N2   C3   C7   180.00  0.0  0
 BGU  CONST_10  N5    C4   C3   C7   180.00  0.0  0
 BGU  CONST_11  C15   C4   C3   C7     0.00  0.0  0
 BGU  CONST_12  C15   C14  C8   C7     0.00  0.0  0
 BGU  CONST_13  C4    C3   C7   C8     0.00  0.0  0
 BGU  CONST_14  C4    C15  C14  C8     0.00  0.0  0
 BGU  CONST_15  N5    C4   C15  C14  180.00  0.0  0
 BGU  CONST_16  C1    N5   C4   C15  180.00  0.0  0
 BGU  CONST_17  C1    N2   C3   C4     0.00  0.0  0
 BGU  CONST_18  C12   N11  C9   C8     0.00  0.0  0
 BGU  CONST_19  N11   C12  N13  C14    0.00  0.0  0
 BGU  CONST_20  C9    N11  C12  N13    0.00  0.0  0
 BGU  CONST_21  N6    C1   N2   C3   180.00  0.0  0
 BGU  CONST_22  N6    C1   N5   C4   180.00  0.0  0
 BGU  CONST_23  N16   C12  N13  C14  180.00  0.0  0
 BGU  CONST_24  O10   C9   N11  C12  180.00  0.0  0
 BGU  CONST_25  C9    N11  C12  N16  180.00  0.0  0
 BGU  CONST_26  H7    C7   C3   N2     0.00  0.0  0
 BGU  CONST_27  H15   C15  C4   C3   180.00  0.0  0
 BGU  CONST_28  HN2   N2   C3   C7     0.00  0.0  0
 BGU  CONST_29  HN11  N11  C9   C8   180.00  0.0  0
 BGU  CONST_30  HN61  N6   C1   N2   180.00  0.0  0
 BGU  CONST_32  H161  N16  C12  N13    0.00  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
 BGU  plan-1  N2    0.020
 BGU  plan-1  C3    0.020
 BGU  plan-1  C7    0.020
 BGU  plan-1  C8    0.020
 BGU  plan-1  C14   0.020
 BGU  plan-1  C15   0.020
 BGU  plan-1  C4    0.020
 BGU  plan-1  N5    0.020
 BGU  plan-1  C1    0.020
 BGU  plan-1  N6    0.020
 BGU  plan-1  N13   0.020
 BGU  plan-1  C12   0.020
 BGU  plan-1  N16   0.020
 BGU  plan-1  N11   0.020
 BGU  plan-1  C9    0.020
 BGU  plan-1  O10   0.020
 BGU  plan-1  HN2   0.020
 BGU  plan-1  H7    0.020
 BGU  plan-1  H15   0.020
 BGU  plan-1  H161  0.020
 BGU  plan-1  H162  0.020
 BGU  plan-1  HN11  0.020
 BGU  plan-2  C1    0.020
 BGU  plan-2  N6    0.020
 BGU  plan-2  HN61  0.020
 BGU  plan-2  HN62  0.020

