BZI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | sing | 1.36Å | 1.31Å | Aromatic |
| N1 | C7A | sing | 1.38Å | 1.32Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C2 | N3 | doub | 1.30Å | 1.31Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| N3 | C3A | sing | 1.36Å | 1.34Å | Aromatic |
| C3A | C4 | doub | 1.40Å | 1.38Å | Aromatic |
| C3A | C7A | sing | 1.40Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.37Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.38Å | 1.37Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C7A | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C7A | 109.0° | 107.3° |
| C2 | N1 | HN1 | 125.2° | 126.3° |
| N1 | C2 | N3 | 109.6° | 110.1° |
| N1 | C2 | H2 | 125.2° | 125.0° |
| C7A | N1 | HN1 | 125.8° | 126.4° |
| N1 | C7A | C3A | 106.7° | 106.0° |
| N1 | C7A | C7 | 130.2° | 134.1° |
| N3 | C2 | H2 | 125.2° | 124.9° |
| C2 | N3 | C3A | 108.1° | 109.6° |
| N3 | C3A | C4 | 133.3° | 133.6° |
| N3 | C3A | C7A | 106.6° | 106.9° |
| C4 | C3A | C7A | 120.1° | 119.5° |
| C3A | C4 | C5 | 117.1° | 119.9° |
| C3A | C4 | H4 | 121.2° | 120.1° |
| C3A | C7A | C7 | 123.1° | 119.9° |
| C5 | C4 | H4 | 121.7° | 120.0° |
| C4 | C5 | C6 | 122.4° | 120.6° |
| C4 | C5 | H5 | 118.6° | 119.7° |
| C6 | C5 | H5 | 119.0° | 119.7° |
| C5 | C6 | C7 | 120.5° | 120.5° |
| C5 | C6 | H6 | 120.3° | 119.7° |
| C7 | C6 | H6 | 119.2° | 119.8° |
| C6 | C7 | C7A | 116.8° | 119.6° |
| C6 | C7 | H7 | 121.4° | 120.2° |
| C7A | C7 | H7 | 121.8° | 120.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C7A | HN1 | 180.0° | 179.7° |
| N1 | C2 | N3 | H2 | 179.9° | 180.0° |
| N1 | C2 | N3 | C3A | 0.1° | 0.0° |
| C2 | N1 | C7A | C3A | 0.5° | 0.4° |
| C2 | N1 | C7A | C7 | 178.6° | 179.5° |
| C7A | N1 | C2 | N3 | 0.4° | 0.3° |
| C7A | N1 | C2 | H2 | 179.5° | 179.8° |
| N1 | C7A | C3A | N3 | 0.4° | 0.4° |
| N1 | C7A | C3A | C4 | 179.2° | 179.8° |
| N1 | C7A | C3A | C7 | 179.2° | 179.3° |
| N1 | C7A | C7 | C6 | 179.2° | 179.6° |
| N1 | C7A | C7 | H7 | 0.8° | 0.7° |
| HN1 | N1 | C2 | N3 | 179.6° | 180.0° |
| HN1 | N1 | C2 | H2 | 0.5° | 0.1° |
| HN1 | N1 | C7A | C3A | 179.5° | 179.9° |
| HN1 | N1 | C7A | C7 | 1.4° | 0.8° |
| C2 | N3 | C3A | C4 | 178.7° | 180.0° |
| C2 | N3 | C3A | C7A | 0.2° | 0.2° |
| H2 | C2 | N3 | C3A | 179.8° | 180.0° |
| N3 | C3A | C4 | C7A | 178.4° | 179.8° |
| N3 | C3A | C4 | C5 | 178.4° | 180.0° |
| N3 | C3A | C4 | H4 | 1.6° | 0.0° |
| N3 | C3A | C7A | C7 | 178.8° | 179.7° |
| C3A | C4 | C5 | H4 | 180.0° | 180.0° |
| C3A | C4 | C5 | C6 | 0.2° | 0.0° |
| C3A | C4 | C5 | H5 | 179.7° | 180.0° |
| C4 | C3A | C7A | C7 | 0.0° | 0.5° |
| C7A | C3A | C4 | C5 | 0.0° | 0.2° |
| C7A | C3A | C4 | H4 | 180.0° | 179.8° |
| C3A | C7A | C7 | C6 | 0.2° | 0.6° |
| C3A | C7A | C7 | H7 | 179.8° | 179.8° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| C4 | C5 | C6 | C7 | 0.4° | 0.0° |
| C4 | C5 | C6 | H6 | 179.6° | 179.9° |
| H4 | C4 | C5 | C6 | 179.8° | 180.0° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C7A | 0.4° | 0.3° |
| C5 | C6 | C7 | H7 | 179.6° | 180.0° |
| H5 | C5 | C6 | C7 | 179.5° | 180.0° |
| H5 | C5 | C6 | H6 | 0.4° | 0.1° |
| C6 | C7 | C7A | H7 | 180.0° | 179.7° |
| H6 | C6 | C7 | C7A | 179.7° | 179.8° |
| H6 | C6 | C7 | H7 | 0.4° | 0.1° |
