A1BVY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C2 | sing | 1.39Å | 1.38Å | Aromatic |
| C2 | N4 | sing | 1.40Å | 1.44Å | |
| N4 | C1 | sing | 1.35Å | 1.36Å | Aromatic |
| N4 | N3 | sing | 1.41Å | 1.35Å | Aromatic |
| C1 | N1 | doub | 1.31Å | 1.31Å | Aromatic |
| N3 | N2 | doub | 1.29Å | 1.29Å | Aromatic |
| N1 | N2 | sing | 1.28Å | 1.36Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | C5 | C6 | 120.0° | 120.1° |
| C5 | C4 | C3 | 120.4° | 120.0° |
| C5 | C4 | H1 | 119.8° | 119.9° |
| C4 | C5 | H2 | 120.0° | 119.9° |
| C5 | C6 | C7 | 120.4° | 120.1° |
| C6 | C5 | H2 | 120.0° | 120.0° |
| C5 | C6 | H3 | 119.8° | 120.0° |
| C4 | C3 | C2 | 119.2° | 119.9° |
| C3 | C4 | H1 | 119.8° | 120.1° |
| C4 | C3 | H5 | 120.4° | 120.0° |
| C6 | C7 | C2 | 119.1° | 119.9° |
| C7 | C6 | H3 | 119.8° | 119.9° |
| C6 | C7 | H4 | 120.4° | 120.1° |
| C3 | C2 | C7 | 120.9° | 119.9° |
| C3 | C2 | N4 | 120.0° | 120.1° |
| C2 | C3 | H5 | 120.4° | 120.0° |
| C7 | C2 | N4 | 119.1° | 120.0° |
| C2 | C7 | H4 | 120.4° | 120.0° |
| C2 | N4 | C1 | 132.5° | 127.4° |
| C2 | N4 | N3 | 120.1° | 127.4° |
| C1 | N4 | N3 | 107.4° | 105.2° |
| N4 | C1 | N1 | 109.0° | 107.3° |
| N4 | C1 | H6 | 125.5° | 126.3° |
| N4 | N3 | N2 | 106.6° | 106.7° |
| C1 | N1 | N2 | 105.7° | 110.7° |
| N1 | C1 | H6 | 125.5° | 126.4° |
| N3 | N2 | N1 | 111.3° | 110.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C5 | C6 | H2 | 180.0° | 179.9° |
| C5 | C4 | C3 | H1 | 180.0° | 179.8° |
| C4 | C5 | C6 | C7 | 0.7° | 0.0° |
| C5 | C4 | C3 | C2 | 0.9° | 0.0° |
| C4 | C5 | C6 | H3 | 179.3° | 180.0° |
| C5 | C4 | C3 | H5 | 179.1° | 179.8° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C5 | C6 | C7 | C2 | 0.3° | 0.0° |
| C6 | C5 | C4 | H1 | 180.0° | 179.8° |
| C5 | C6 | C7 | H4 | 179.7° | 180.0° |
| C4 | C3 | C2 | H5 | 180.0° | 179.8° |
| C4 | C3 | C2 | C7 | 1.2° | 0.0° |
| C4 | C3 | C2 | N4 | 179.4° | 180.0° |
| C3 | C4 | C5 | H2 | 179.9° | 179.9° |
| C6 | C7 | C2 | C3 | 0.6° | 0.0° |
| C6 | C7 | C2 | H4 | 180.0° | 180.0° |
| C6 | C7 | C2 | N4 | 180.0° | 180.0° |
| C7 | C6 | C5 | H2 | 179.3° | 179.9° |
| C3 | C2 | C7 | N4 | 179.4° | 180.0° |
| C3 | C2 | N4 | C1 | 42.5° | 0.0° |
| C3 | C2 | N4 | N3 | 136.7° | 180.0° |
| C2 | C3 | C4 | H1 | 179.1° | 179.8° |
| C3 | C2 | C7 | H4 | 179.4° | 180.0° |
| C7 | C2 | N4 | C1 | 138.1° | 180.0° |
| C7 | C2 | N4 | N3 | 42.7° | 0.0° |
| C2 | C7 | C6 | H3 | 179.6° | 180.0° |
| C7 | C2 | C3 | H5 | 178.8° | 179.8° |
| C2 | N4 | C1 | N3 | 179.2° | 180.0° |
| C2 | N4 | C1 | N1 | 179.4° | 180.0° |
| C2 | N4 | N3 | N2 | 179.5° | 180.0° |
| N4 | C2 | C7 | H4 | 0.0° | 0.0° |
| N4 | C2 | C3 | H5 | 0.6° | 0.2° |
| C2 | N4 | C1 | H6 | 0.5° | 0.0° |
| N4 | C1 | N1 | H6 | 180.0° | 180.0° |
| C1 | N4 | N3 | N2 | 1.1° | 0.0° |
| N4 | C1 | N1 | N2 | 1.0° | 0.0° |
| N3 | N4 | C1 | N1 | 1.3° | 0.0° |
| N4 | N3 | N2 | N1 | 0.5° | 0.0° |
| N3 | N4 | C1 | H6 | 178.7° | 180.0° |
| C1 | N1 | N2 | N3 | 0.3° | 0.0° |
| N2 | N1 | C1 | H6 | 179.0° | 180.0° |
| H1 | C4 | C5 | H2 | 0.1° | 0.3° |
| H1 | C4 | C3 | H5 | 0.9° | 0.0° |
| H2 | C5 | C6 | H3 | 0.7° | 0.1° |
| H3 | C6 | C7 | H4 | 0.4° | 0.0° |
