A4V
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | sing | 1.36Å | 1.33Å | Aromatic |
| C1 | N2 | doub | 1.30Å | 1.32Å | Aromatic |
| N1 | C5 | sing | 1.37Å | 1.33Å | Aromatic |
| N2 | C2 | sing | 1.35Å | 1.33Å | Aromatic |
| C12 | N5 | sing | 1.47Å | 1.51Å | |
| C12 | C11 | sing | 1.51Å | 1.42Å | |
| C5 | C2 | doub | 1.40Å | 1.35Å | Aromatic |
| C5 | N5 | sing | 1.33Å | 1.36Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.34Å | Aromatic |
| N5 | C4 | doub | 1.32Å | 1.41Å | Aromatic |
| C3 | N3 | sing | 1.38Å | 1.34Å | |
| C3 | N4 | doub | 1.33Å | 1.35Å | Aromatic |
| C11 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | N4 | sing | 1.32Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| N1 | H12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | N2 | 108.0° | 110.0° |
| C1 | N1 | C5 | 108.9° | 107.4° |
| N1 | C1 | H1 | 126.0° | 125.0° |
| C1 | N1 | H12 | 125.6° | 126.3° |
| C1 | N2 | C2 | 108.0° | 109.4° |
| N2 | C1 | H1 | 126.0° | 125.0° |
| N1 | C5 | C2 | 106.7° | 106.0° |
| N1 | C5 | N5 | 132.0° | 134.9° |
| C5 | N1 | H12 | 125.5° | 126.3° |
| N2 | C2 | C5 | 108.4° | 107.1° |
| N2 | C2 | C3 | 130.7° | 134.7° |
| N5 | C12 | C11 | 121.6° | 109.5° |
| C12 | N5 | C5 | 121.0° | 119.7° |
| C12 | N5 | C4 | 120.7° | 119.6° |
| N5 | C12 | H10 | 106.4° | 109.5° |
| N5 | C12 | H11 | 106.4° | 109.4° |
| C12 | C11 | C6 | 120.0° | 120.0° |
| C12 | C11 | C10 | 121.9° | 120.0° |
| C11 | C12 | H10 | 106.3° | 109.4° |
| C11 | C12 | H11 | 106.4° | 109.5° |
| C2 | C5 | N5 | 121.3° | 119.1° |
| C5 | C2 | C3 | 120.9° | 118.1° |
| C5 | N5 | C4 | 118.3° | 120.6° |
| C2 | C3 | N3 | 115.8° | 120.8° |
| C2 | C3 | N4 | 121.4° | 118.5° |
| N5 | C4 | N4 | 119.4° | 122.4° |
| N5 | C4 | H4 | 120.3° | 118.8° |
| N3 | C3 | N4 | 122.8° | 120.7° |
| C3 | N3 | H2 | 109.5° | 120.0° |
| C3 | N3 | H3 | 109.5° | 120.0° |
| C3 | N4 | C4 | 118.8° | 121.2° |
| C6 | C11 | C10 | 118.0° | 120.0° |
| C11 | C6 | C7 | 121.3° | 120.0° |
| C11 | C6 | H5 | 119.3° | 120.0° |
| C11 | C10 | C9 | 120.7° | 120.0° |
| C11 | C10 | H9 | 119.7° | 120.0° |
| N4 | C4 | H4 | 120.3° | 118.8° |
| C6 | C7 | C8 | 120.5° | 120.0° |
| C7 | C6 | H5 | 119.4° | 120.0° |
| C6 | C7 | H6 | 119.8° | 120.0° |
| C10 | C9 | C8 | 121.0° | 120.0° |
| C10 | C9 | H8 | 119.5° | 120.0° |
| C9 | C10 | H9 | 119.6° | 120.0° |
| C7 | C8 | C9 | 118.5° | 120.0° |
| C8 | C7 | H6 | 119.7° | 120.0° |
| C7 | C8 | H7 | 120.8° | 120.0° |
| C9 | C8 | H7 | 120.7° | 119.9° |
| C8 | C9 | H8 | 119.5° | 120.0° |
| H2 | N3 | H3 | 109.5° | 120.0° |
| H10 | C12 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | N2 | H1 | 180.0° | 180.0° |
| C1 | N1 | C5 | H12 | 180.0° | 179.7° |
| N1 | C1 | N2 | C2 | 0.1° | 0.0° |
| C1 | N1 | C5 | C2 | 0.0° | 0.0° |
| C1 | N1 | C5 | N5 | 178.6° | 180.0° |
| N2 | C1 | N1 | C5 | 0.0° | 0.0° |
| C1 | N2 | C2 | C5 | 0.1° | 0.0° |
| C1 | N2 | C2 | C3 | 179.7° | 180.0° |
| N2 | C1 | N1 | H12 | 180.0° | 179.7° |
| N1 | C5 | C2 | N2 | 0.0° | 0.0° |
| N1 | C5 | N5 | C12 | 3.0° | 0.0° |
| N1 | C5 | C2 | N5 | 178.8° | 180.0° |
| N1 | C5 | C2 | C3 | 179.7° | 180.0° |
| N1 | C5 | N5 | C4 | 180.0° | 180.0° |
| C5 | N1 | C1 | H1 | 180.0° | 180.0° |
| N2 | C2 | C5 | C3 | 179.7° | 180.0° |
| N2 | C2 | C5 | N5 | 178.8° | 180.0° |
| N2 | C2 | C3 | N3 | 0.2° | 0.0° |
| N2 | C2 | C3 | N4 | 179.4° | 180.0° |
| C2 | N2 | C1 | H1 | 179.9° | 180.0° |
| N5 | C12 | C11 | H10 | 121.7° | 120.0° |
| N5 | C12 | C11 | H11 | 121.7° | 120.0° |
| C12 | N5 | C5 | C2 | 178.6° | 180.0° |
| C12 | N5 | C5 | C4 | 177.0° | 179.9° |
| N5 | C12 | C11 | C6 | 110.4° | 90.0° |
| N5 | C12 | C11 | C10 | 73.8° | 89.4° |
| C12 | N5 | C4 | N4 | 178.5° | 180.0° |
| C12 | N5 | C4 | H4 | 1.5° | 0.1° |
| N5 | C12 | H10 | H11 | 114.5° | 120.0° |
| C11 | C12 | N5 | C5 | 117.8° | 85.0° |
| C11 | C12 | N5 | C4 | 65.3° | 95.0° |
| C12 | C11 | C6 | C10 | 175.9° | 179.4° |
| C12 | C11 | C6 | C7 | 178.2° | 180.0° |
| C12 | C11 | C10 | C9 | 177.9° | 180.0° |
| C12 | C11 | C6 | H5 | 1.8° | 0.3° |
| C12 | C11 | C10 | H9 | 2.1° | 0.3° |
| C11 | C12 | H10 | H11 | 114.5° | 120.0° |
| C2 | C5 | N5 | C4 | 1.5° | 0.0° |
| C5 | C2 | C3 | N3 | 179.4° | 180.0° |
| C5 | C2 | C3 | N4 | 0.2° | 0.0° |
| C2 | C5 | N1 | H12 | 180.0° | 179.7° |
| N5 | C5 | C2 | C3 | 0.9° | 0.0° |
| C5 | N5 | C4 | N4 | 1.5° | 0.1° |
| C5 | N5 | C4 | H4 | 178.5° | 180.0° |
| C5 | N5 | C12 | H10 | 120.6° | 155.0° |
| C5 | N5 | C12 | H11 | 3.9° | 35.0° |
| N5 | C5 | N1 | H12 | 1.4° | 0.3° |
| C2 | C3 | N3 | N4 | 179.2° | 180.0° |
| C2 | C3 | N4 | C4 | 0.2° | 0.0° |
| C2 | C3 | N3 | H2 | 179.2° | 0.1° |
| C2 | C3 | N3 | H3 | 59.2° | 180.0° |
| N5 | C4 | N4 | C3 | 0.8° | 0.0° |
| N5 | C4 | N4 | H4 | 180.0° | 179.9° |
| C4 | N5 | C12 | H10 | 56.4° | 25.0° |
| C4 | N5 | C12 | H11 | 173.0° | 145.0° |
| N3 | C3 | N4 | C4 | 179.3° | 180.0° |
| C3 | N3 | H2 | H3 | 120.0° | 180.0° |
| N4 | C3 | N3 | H2 | 0.0° | 180.0° |
| N4 | C3 | N3 | H3 | 120.0° | 0.0° |
| C3 | N4 | C4 | H4 | 179.2° | 180.0° |
| C11 | C6 | C7 | H5 | 180.0° | 179.8° |
| C6 | C11 | C10 | C9 | 2.1° | 0.5° |
| C11 | C6 | C7 | C8 | 1.2° | 0.2° |
| C11 | C6 | C7 | H6 | 178.8° | 179.7° |
| C6 | C11 | C10 | H9 | 177.9° | 179.7° |
| C6 | C11 | C12 | H10 | 11.3° | 30.0° |
| C6 | C11 | C12 | H11 | 127.9° | 150.0° |
| C10 | C11 | C6 | C7 | 2.2° | 0.5° |
| C11 | C10 | C9 | H9 | 180.0° | 179.8° |
| C11 | C10 | C9 | C8 | 0.9° | 0.2° |
| C10 | C11 | C6 | H5 | 177.8° | 179.7° |
| C11 | C10 | C9 | H8 | 179.1° | 179.7° |
| C10 | C11 | C12 | H10 | 164.5° | 150.6° |
| C10 | C11 | C12 | H11 | 47.9° | 30.6° |
| C6 | C7 | C8 | H6 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C6 | C7 | C8 | H7 | 179.9° | 180.0° |
| C10 | C9 | C8 | C7 | 0.2° | 0.1° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C10 | C9 | C8 | H7 | 179.8° | 180.0° |
| C7 | C8 | C9 | H7 | 180.0° | 179.9° |
| C8 | C7 | C6 | H5 | 178.8° | 180.0° |
| C7 | C8 | C9 | H8 | 179.8° | 180.0° |
| C9 | C8 | C7 | H6 | 179.9° | 180.0° |
| C8 | C9 | C10 | H9 | 179.2° | 180.0° |
| H1 | C1 | N1 | H12 | 0.0° | 0.3° |
| H5 | C6 | C7 | H6 | 1.2° | 0.1° |
| H6 | C7 | C8 | H7 | 0.1° | 0.1° |
| H7 | C8 | C9 | H8 | 0.2° | 0.0° |
| H8 | C9 | C10 | H9 | 0.9° | 0.0° |
