A1C95
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C1 | sing | 1.40Å | 1.36Å | |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C7 | doub | 1.39Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| N2 | C9 | sing | 1.32Å | 1.33Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C2 | H3 | sing | 1.08Å | 1.08Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C2 | 120.4° | 120.1° |
| N1 | C1 | C12 | 120.5° | 120.0° |
| C1 | N1 | H1 | 109.5° | 120.0° |
| C1 | N1 | H2 | 109.5° | 120.1° |
| C1 | C2 | C3 | 120.0° | 120.0° |
| C2 | C1 | C12 | 119.1° | 119.9° |
| C1 | C2 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | 121.4° | 120.0° |
| C3 | C2 | H3 | 120.0° | 120.0° |
| C2 | C3 | H4 | 119.3° | 120.0° |
| C3 | C4 | C5 | 121.0° | 119.9° |
| C3 | C4 | C11 | 118.0° | 120.2° |
| C4 | C3 | H4 | 119.3° | 120.0° |
| C4 | C5 | C6 | 114.7° | 109.5° |
| C5 | C4 | C11 | 120.9° | 119.9° |
| C4 | C5 | H5 | 108.2° | 109.5° |
| C4 | C5 | H6 | 108.1° | 109.5° |
| C5 | C6 | C7 | 121.0° | 120.8° |
| C5 | C6 | C10 | 120.7° | 120.8° |
| C6 | C5 | H5 | 108.1° | 109.5° |
| C6 | C5 | H6 | 108.2° | 109.4° |
| C6 | C7 | C8 | 118.7° | 119.2° |
| C7 | C6 | C10 | 118.2° | 118.4° |
| C6 | C7 | H7 | 120.6° | 120.4° |
| C7 | C8 | N2 | 123.3° | 120.7° |
| C8 | C7 | H7 | 120.7° | 120.4° |
| C7 | C8 | H8 | 118.4° | 119.6° |
| C8 | N2 | C9 | 117.5° | 121.8° |
| N2 | C8 | H8 | 118.3° | 119.7° |
| N2 | C9 | C10 | 123.2° | 120.7° |
| N2 | C9 | H9 | 118.4° | 119.7° |
| C9 | C10 | C6 | 119.0° | 119.2° |
| C9 | C10 | H10 | 120.5° | 120.4° |
| C10 | C9 | H9 | 118.4° | 119.6° |
| C4 | C11 | C12 | 121.4° | 120.1° |
| C4 | C11 | H11 | 119.3° | 120.0° |
| C11 | C12 | C1 | 120.1° | 119.9° |
| C12 | C11 | H11 | 119.3° | 119.9° |
| C11 | C12 | H12 | 120.0° | 120.0° |
| C1 | C12 | H12 | 119.9° | 120.1° |
| C6 | C10 | H10 | 120.5° | 120.4° |
| H5 | C5 | H6 | 109.5° | 109.4° |
| H1 | N1 | H2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C2 | C12 | 179.5° | 179.7° |
| N1 | C1 | C2 | C3 | 179.5° | 179.7° |
| N1 | C1 | C12 | C11 | 179.5° | 179.7° |
| N1 | C1 | C12 | H12 | 0.4° | 0.3° |
| N1 | C1 | C2 | H3 | 0.5° | 0.3° |
| C1 | N1 | H1 | H2 | 120.0° | 180.0° |
| C1 | C2 | C3 | H3 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.3° | 0.1° |
| C2 | C1 | C12 | C11 | 0.0° | 0.0° |
| C2 | C1 | C12 | H12 | 180.0° | 180.0° |
| C1 | C2 | C3 | H4 | 179.8° | 180.0° |
| C2 | C1 | N1 | H1 | 180.0° | 0.0° |
| C2 | C1 | N1 | H2 | 60.0° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 178.6° | 180.0° |
| C2 | C3 | C4 | C11 | 0.5° | 0.0° |
| C3 | C2 | C1 | C12 | 0.0° | 0.0° |
| C3 | C4 | C5 | C11 | 178.0° | 180.0° |
| C3 | C4 | C5 | C6 | 82.5° | 90.0° |
| C3 | C4 | C11 | C12 | 0.6° | 0.1° |
| C3 | C4 | C11 | H11 | 179.4° | 180.0° |
| C4 | C3 | C2 | H3 | 179.7° | 180.0° |
| C3 | C4 | C5 | H5 | 38.3° | 150.0° |
| C3 | C4 | C5 | H6 | 156.7° | 30.0° |
| C4 | C5 | C6 | H5 | 120.8° | 120.0° |
| C4 | C5 | C6 | H6 | 120.7° | 120.0° |
| C4 | C5 | C6 | C7 | 85.0° | 90.0° |
| C5 | C4 | C11 | C12 | 178.6° | 180.0° |
| C4 | C5 | C6 | C10 | 95.5° | 90.0° |
| C5 | C4 | C11 | H11 | 1.4° | 0.1° |
| C5 | C4 | C3 | H4 | 1.4° | 0.1° |
| C4 | C5 | H5 | H6 | 117.6° | 120.1° |
| C5 | C6 | C7 | C10 | 179.4° | 180.0° |
| C5 | C6 | C7 | C8 | 179.7° | 179.9° |
| C5 | C6 | C10 | C9 | 179.9° | 179.7° |
| C6 | C5 | C4 | C11 | 99.5° | 90.0° |
| C5 | C6 | C10 | H10 | 0.1° | 0.0° |
| C6 | C5 | H5 | H6 | 117.6° | 119.9° |
| C5 | C6 | C7 | H7 | 0.3° | 0.1° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | N2 | 0.3° | 0.1° |
| C7 | C6 | C10 | C9 | 0.7° | 0.3° |
| C7 | C6 | C10 | H10 | 179.3° | 180.0° |
| C7 | C6 | C5 | H5 | 35.7° | 30.0° |
| C7 | C6 | C5 | H6 | 154.2° | 150.0° |
| C6 | C7 | C8 | H8 | 179.7° | 180.0° |
| C7 | C8 | N2 | H8 | 180.0° | 179.9° |
| C7 | C8 | N2 | C9 | 0.7° | 0.3° |
| C8 | C7 | C6 | C10 | 0.3° | 0.1° |
| C8 | N2 | C9 | C10 | 1.1° | 0.6° |
| N2 | C8 | C7 | H7 | 179.7° | 180.0° |
| C8 | N2 | C9 | H9 | 178.9° | 179.7° |
| N2 | C9 | C10 | H9 | 180.0° | 179.7° |
| N2 | C9 | C10 | C6 | 1.2° | 0.6° |
| N2 | C9 | C10 | H10 | 178.9° | 179.8° |
| C9 | N2 | C8 | H8 | 179.3° | 179.7° |
| C9 | C10 | C6 | H10 | 180.0° | 179.7° |
| C4 | C11 | C12 | H11 | 180.0° | 179.9° |
| C4 | C11 | C12 | C1 | 0.3° | 0.1° |
| C4 | C11 | C12 | H12 | 179.7° | 180.0° |
| C11 | C4 | C3 | H4 | 179.5° | 179.9° |
| C11 | C4 | C5 | H5 | 139.7° | 30.0° |
| C11 | C4 | C5 | H6 | 21.2° | 150.0° |
| C11 | C12 | C1 | H12 | 180.0° | 179.9° |
| C1 | C12 | C11 | H11 | 179.7° | 180.0° |
| C12 | C1 | C2 | H3 | 180.0° | 180.0° |
| C12 | C1 | N1 | H1 | 0.5° | 179.7° |
| C12 | C1 | N1 | H2 | 120.5° | 0.3° |
| C10 | C6 | C5 | H5 | 143.7° | 150.0° |
| C10 | C6 | C5 | H6 | 25.2° | 30.0° |
| C10 | C6 | C7 | H7 | 179.7° | 179.9° |
| C6 | C10 | C9 | H9 | 178.9° | 179.8° |
| H10 | C10 | C9 | H9 | 1.1° | 0.1° |
| H11 | C11 | C12 | H12 | 0.3° | 0.1° |
| H3 | C2 | C3 | H4 | 0.2° | 0.1° |
| H7 | C7 | C8 | H8 | 0.3° | 0.1° |
