A1CDO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C1 | sing | 1.47Å | 1.48Å | |
| N2 | C3 | sing | 1.47Å | 1.47Å | |
| C11 | C3 | sing | 1.54Å | 1.53Å | |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C3 | C4 | sing | 1.54Å | 1.53Å | |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | N2 | C3 | 115.6° | 111.0° |
| N2 | C1 | H1B | 109.5° | 109.4° |
| N2 | C1 | H1C | 109.4° | 109.4° |
| N2 | C1 | H1A | 109.4° | 109.5° |
| C1 | N2 | H2 | 107.9° | 111.0° |
| N2 | C3 | C11 | 112.0° | 110.9° |
| N2 | C3 | C4 | 110.2° | 110.8° |
| N2 | C3 | H3 | 110.0° | 110.9° |
| C3 | N2 | H2 | 107.9° | 111.0° |
| C3 | C11 | C10 | 102.3° | 105.2° |
| C11 | C3 | C4 | 106.0° | 102.3° |
| C3 | C11 | H11B | 111.2° | 110.3° |
| C3 | C11 | H11A | 111.2° | 110.3° |
| C11 | C3 | H3 | 109.2° | 110.8° |
| C11 | C10 | C9 | 129.4° | 130.4° |
| C11 | C10 | C5 | 110.5° | 109.8° |
| C10 | C11 | H11B | 111.2° | 110.3° |
| C10 | C11 | H11A | 111.2° | 110.3° |
| C3 | C4 | C5 | 103.0° | 105.2° |
| C3 | C4 | H4B | 111.1° | 110.3° |
| C3 | C4 | H4A | 111.1° | 110.4° |
| C4 | C3 | H3 | 109.2° | 110.8° |
| C9 | C10 | C5 | 120.0° | 119.8° |
| C10 | C9 | C8 | 119.9° | 120.3° |
| C10 | C9 | H9 | 120.0° | 119.9° |
| C10 | C5 | C4 | 110.5° | 109.7° |
| C10 | C5 | C6 | 119.9° | 119.9° |
| C9 | C8 | C7 | 120.2° | 119.9° |
| C9 | C8 | H8 | 119.9° | 120.1° |
| C8 | C9 | H9 | 120.1° | 119.9° |
| C4 | C5 | C6 | 129.5° | 130.4° |
| C5 | C4 | H4B | 111.1° | 110.3° |
| C5 | C4 | H4A | 111.0° | 110.3° |
| C5 | C6 | C7 | 119.9° | 120.2° |
| C5 | C6 | H6 | 120.1° | 119.9° |
| C8 | C7 | C6 | 120.2° | 119.9° |
| C8 | C7 | H7 | 119.9° | 120.0° |
| C7 | C8 | H8 | 119.9° | 120.0° |
| C7 | C6 | H6 | 120.1° | 119.9° |
| C6 | C7 | H7 | 119.9° | 120.1° |
| H4B | C4 | H4A | 109.5° | 110.2° |
| H1B | C1 | H1C | 109.5° | 109.4° |
| H1B | C1 | H1A | 109.5° | 109.5° |
| H1C | C1 | H1A | 109.5° | 109.5° |
| H11B | C11 | H11A | 109.4° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | N2 | C3 | H2 | 120.9° | 124.0° |
| C1 | N2 | C3 | C11 | 94.3° | 155.0° |
| C1 | N2 | C3 | C4 | 147.9° | 92.0° |
| N2 | C1 | H1B | H1C | 120.0° | 119.9° |
| N2 | C1 | H1B | H1A | 120.0° | 120.0° |
| N2 | C1 | H1C | H1A | 120.0° | 120.1° |
| C1 | N2 | C3 | H3 | 27.3° | 31.5° |
| N2 | C3 | C11 | C4 | 120.3° | 118.2° |
| N2 | C3 | C11 | H3 | 122.1° | 123.6° |
| N2 | C3 | C11 | C10 | 147.6° | 144.6° |
| N2 | C3 | C4 | H3 | 121.0° | 123.6° |
| N2 | C3 | C4 | C5 | 146.6° | 144.6° |
| N2 | C3 | C4 | H4B | 94.4° | 25.6° |
| N2 | C3 | C4 | H4A | 27.7° | 96.5° |
| C3 | N2 | C1 | H1B | 180.0° | 60.0° |
| C3 | N2 | C1 | H1C | 60.0° | 59.9° |
| C3 | N2 | C1 | H1A | 60.0° | 180.0° |
| N2 | C3 | C11 | H11B | 28.8° | 96.5° |
| N2 | C3 | C11 | H11A | 93.5° | 25.6° |
| C3 | C11 | C10 | H11B | 118.9° | 118.9° |
| C3 | C11 | C10 | H11A | 118.9° | 119.0° |
| C11 | C3 | C4 | H3 | 117.6° | 118.2° |
| C3 | C11 | C10 | C9 | 162.8° | 162.8° |
| C3 | C11 | C10 | C5 | 19.7° | 17.2° |
| C11 | C3 | C4 | C5 | 25.2° | 26.3° |
| C11 | C3 | C4 | H4B | 144.1° | 92.6° |
| C11 | C3 | C4 | H4A | 93.7° | 145.3° |
| C3 | C11 | H11B | H11A | 123.3° | 122.1° |
| C11 | C3 | N2 | H2 | 144.7° | 80.9° |
| C10 | C11 | C3 | C4 | 27.4° | 26.4° |
| C11 | C10 | C9 | C5 | 177.3° | 179.9° |
| C11 | C10 | C9 | C8 | 177.2° | 180.0° |
| C11 | C10 | C5 | C4 | 4.2° | 0.0° |
| C11 | C10 | C5 | C6 | 177.7° | 180.0° |
| C10 | C11 | H11B | H11A | 123.3° | 122.1° |
| C10 | C11 | C3 | H3 | 90.2° | 91.8° |
| C11 | C10 | C9 | H9 | 2.8° | 0.0° |
| C3 | C4 | C5 | C10 | 13.3° | 17.2° |
| C3 | C4 | C5 | H4B | 119.0° | 119.0° |
| C3 | C4 | C5 | H4A | 118.9° | 119.0° |
| C3 | C4 | C5 | C6 | 164.6° | 162.8° |
| C3 | C4 | H4B | H4A | 123.1° | 122.2° |
| C4 | C3 | C11 | H11B | 91.5° | 145.3° |
| C4 | C3 | C11 | H11A | 146.2° | 92.6° |
| C4 | C3 | N2 | H2 | 26.9° | 32.0° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C9 | C10 | C5 | C4 | 178.1° | 180.0° |
| C9 | C10 | C5 | C6 | 0.1° | 0.0° |
| C10 | C9 | C8 | C7 | 0.1° | 0.0° |
| C10 | C9 | C8 | H8 | 180.0° | 180.0° |
| C9 | C10 | C11 | H11B | 78.4° | 43.9° |
| C9 | C10 | C11 | H11A | 43.9° | 78.2° |
| C5 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | C5 | C4 | C6 | 177.9° | 180.0° |
| C10 | C5 | C6 | C7 | 0.1° | 0.0° |
| C10 | C5 | C4 | H4B | 132.3° | 101.8° |
| C10 | C5 | C4 | H4A | 105.6° | 136.2° |
| C10 | C5 | C6 | H6 | 179.9° | 179.9° |
| C5 | C10 | C11 | H11B | 99.1° | 136.2° |
| C5 | C10 | C11 | H11A | 138.6° | 101.7° |
| C5 | C10 | C9 | H9 | 179.9° | 180.0° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.1° |
| C9 | C8 | C7 | H7 | 179.9° | 180.0° |
| C4 | C5 | C6 | C7 | 177.7° | 179.9° |
| C5 | C4 | H4B | H4A | 123.0° | 122.0° |
| C4 | C5 | C6 | H6 | 2.4° | 0.0° |
| C5 | C4 | C3 | H3 | 92.4° | 91.9° |
| C5 | C6 | C7 | C8 | 0.1° | 0.1° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C6 | C5 | C4 | H4B | 45.6° | 78.2° |
| C6 | C5 | C4 | H4A | 76.4° | 43.8° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | H6 | 179.9° | 180.0° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| H4B | C4 | C3 | H3 | 26.6° | 149.2° |
| H4A | C4 | C3 | H3 | 148.7° | 27.1° |
| H6 | C6 | C7 | H7 | 0.1° | 0.1° |
| H7 | C7 | C8 | H8 | 0.0° | 0.0° |
| H8 | C8 | C9 | H9 | 0.0° | 0.0° |
| H1B | C1 | H1C | H1A | 120.0° | 120.0° |
| H1B | C1 | N2 | H2 | 59.1° | 64.0° |
| H1C | C1 | N2 | H2 | 60.9° | 176.1° |
| H1A | C1 | N2 | H2 | 179.1° | 56.0° |
| H11B | C11 | C3 | H3 | 150.9° | 27.1° |
| H11A | C11 | C3 | H3 | 28.6° | 149.2° |
| H3 | C3 | N2 | H2 | 93.6° | 155.5° |
