ABI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.40Å | 1.43Å | Aromatic |
| C1 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C7 | sing | 1.48Å | 1.39Å | |
| C2 | C3 | doub | 1.36Å | 1.42Å | Aromatic |
| C2 | HC2 | sing | 1.08Å | 1.10Å | |
| C3 | C4 | sing | 1.40Å | 1.36Å | Aromatic |
| C3 | HC3 | sing | 1.08Å | 1.10Å | |
| C4 | C5 | doub | 1.41Å | 1.35Å | Aromatic |
| C4 | N3 | sing | 1.36Å | 1.30Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | N4 | sing | 1.38Å | 1.28Å | Aromatic |
| C6 | HC6 | sing | 1.08Å | 1.10Å | |
| C7 | N1 | sing | 1.33Å | 1.30Å | |
| C7 | N2 | doub | 1.33Å | 1.30Å | |
| C8 | N3 | doub | 1.30Å | 1.33Å | Aromatic |
| C8 | N4 | sing | 1.36Å | 1.30Å | Aromatic |
| C8 | HC8 | sing | 1.08Å | 1.10Å | |
| N1 | HH11 | sing | 0.97Å | 1.02Å | |
| N1 | HH12 | sing | 0.97Å | 1.02Å | |
| N2 | HH21 | sing | 0.97Å | 1.02Å | |
| N2 | HH22 | sing | 0.97Å | 1.02Å | |
| N4 | HN4 | sing | 0.97Å | 1.02Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 117.3° | 120.1° |
| C2 | C1 | C7 | 122.5° | 119.9° |
| C1 | C2 | C3 | 122.5° | 120.5° |
| C1 | C2 | HC2 | 119.2° | 119.7° |
| C6 | C1 | C7 | 120.2° | 119.9° |
| C1 | C6 | C5 | 118.1° | 119.6° |
| C1 | C6 | HC6 | 122.2° | 120.2° |
| C1 | C7 | N1 | 119.4° | 120.0° |
| C1 | C7 | N2 | 119.0° | 120.0° |
| C3 | C2 | HC2 | 118.3° | 119.8° |
| C2 | C3 | C4 | 116.6° | 120.1° |
| C2 | C3 | HC3 | 123.5° | 120.0° |
| C4 | C3 | HC3 | 120.0° | 120.0° |
| C3 | C4 | C5 | 121.7° | 119.7° |
| C3 | C4 | N3 | 129.3° | 133.4° |
| C5 | C4 | N3 | 109.0° | 106.9° |
| C4 | C5 | C6 | 123.8° | 120.0° |
| C4 | C5 | N4 | 107.3° | 106.0° |
| C4 | N3 | C8 | 105.2° | 109.7° |
| C6 | C5 | N4 | 128.9° | 134.0° |
| C5 | C6 | HC6 | 119.7° | 120.2° |
| C5 | N4 | C8 | 108.2° | 107.3° |
| C5 | N4 | HN4 | 125.3° | 126.3° |
| N1 | C7 | N2 | 121.6° | 119.9° |
| C7 | N1 | HH11 | 119.3° | 120.0° |
| C7 | N1 | HH12 | 108.6° | 120.0° |
| C7 | N2 | HH21 | 121.6° | 120.0° |
| C7 | N2 | HH22 | 119.0° | 120.0° |
| N3 | C8 | N4 | 110.4° | 110.1° |
| N3 | C8 | HC8 | 125.6° | 125.0° |
| N4 | C8 | HC8 | 124.0° | 124.9° |
| C8 | N4 | HN4 | 126.5° | 126.4° |
| HH11 | N1 | HH12 | 108.7° | 120.0° |
| HH21 | N2 | HH22 | 119.3° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | C7 | 178.7° | 179.8° |
| C1 | C2 | C3 | HC2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | HC3 | 180.0° | 180.0° |
| C2 | C1 | C6 | C5 | 0.3° | 0.5° |
| C2 | C1 | C6 | HC6 | 179.7° | 179.6° |
| C2 | C1 | C7 | N1 | 167.8° | 180.0° |
| C2 | C1 | C7 | N2 | 12.4° | 0.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.3° |
| C6 | C1 | C2 | HC2 | 179.8° | 179.8° |
| C1 | C6 | C5 | C4 | 0.1° | 0.5° |
| C1 | C6 | C5 | HC6 | 180.0° | 179.9° |
| C1 | C6 | C5 | N4 | 178.8° | 179.8° |
| C6 | C1 | C7 | N1 | 13.5° | 0.2° |
| C6 | C1 | C7 | N2 | 166.3° | 179.8° |
| C7 | C1 | C2 | C3 | 178.9° | 180.0° |
| C7 | C1 | C2 | HC2 | 1.1° | 0.0° |
| C7 | C1 | C6 | C5 | 179.0° | 179.7° |
| C7 | C1 | C6 | HC6 | 1.0° | 0.2° |
| C1 | C7 | N1 | N2 | 179.8° | 180.0° |
| C1 | C7 | N1 | HH11 | 180.0° | 180.0° |
| C1 | C7 | N1 | HH12 | 54.7° | 0.1° |
| C1 | C7 | N2 | HH21 | 0.2° | 0.0° |
| C1 | C7 | N2 | HH22 | 180.0° | 179.8° |
| C2 | C3 | C4 | HC3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | N3 | 179.4° | 180.0° |
| HC2 | C2 | C3 | C4 | 179.9° | 180.0° |
| HC2 | C2 | C3 | HC3 | 0.0° | 0.0° |
| C3 | C4 | C5 | N3 | 179.6° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.2° |
| C3 | C4 | C5 | N4 | 179.2° | 180.0° |
| C3 | C4 | N3 | C8 | 179.4° | 180.0° |
| HC3 | C3 | C4 | C5 | 179.9° | 180.0° |
| HC3 | C3 | C4 | N3 | 0.6° | 0.0° |
| C4 | C5 | C6 | N4 | 179.0° | 179.7° |
| C4 | C5 | C6 | HC6 | 179.8° | 179.6° |
| C5 | C4 | N3 | C8 | 0.2° | 0.0° |
| C4 | C5 | N4 | C8 | 0.4° | 0.0° |
| C4 | C5 | N4 | HN4 | 179.6° | 180.0° |
| N3 | C4 | C5 | C6 | 179.5° | 179.8° |
| N3 | C4 | C5 | N4 | 0.4° | 0.0° |
| C4 | N3 | C8 | N4 | 0.1° | 0.0° |
| C4 | N3 | C8 | HC8 | 179.9° | 180.0° |
| C6 | C5 | N4 | C8 | 179.5° | 179.7° |
| C6 | C5 | N4 | HN4 | 0.5° | 0.2° |
| N4 | C5 | C6 | HC6 | 1.2° | 0.1° |
| C5 | N4 | C8 | N3 | 0.3° | 0.0° |
| C5 | N4 | C8 | HN4 | 180.0° | 180.0° |
| C5 | N4 | C8 | HC8 | 179.7° | 180.0° |
| C7 | N1 | HH11 | HH12 | 125.2° | 179.9° |
| N1 | C7 | N2 | HH21 | 180.0° | 179.9° |
| N1 | C7 | N2 | HH22 | 0.2° | 0.3° |
| N2 | C7 | N1 | HH11 | 0.2° | 0.1° |
| N2 | C7 | N1 | HH12 | 125.1° | 179.9° |
| C7 | N2 | HH21 | HH22 | 179.8° | 179.8° |
| N3 | C8 | N4 | HC8 | 180.0° | 179.9° |
| N3 | C8 | N4 | HN4 | 179.7° | 180.0° |
| HC8 | C8 | N4 | HN4 | 0.3° | 0.1° |
