A1CDZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C8 | sing | 1.40Å | 1.39Å | Aromatic |
| C12 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| N10 | C9 | trip | 1.14Å | 1.15Å | |
| C9 | C8 | sing | 1.43Å | 1.44Å | |
| C8 | C7 | doub | 1.40Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | N2 | sing | 1.47Å | 1.49Å | |
| N2 | C1 | sing | 1.47Å | 1.48Å | |
| 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 | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| N2 | H2 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C8 | 120.0° | 119.9° |
| C11 | C12 | C5 | 121.2° | 120.2° |
| C12 | C11 | H11 | 120.0° | 120.1° |
| C11 | C12 | H12 | 119.4° | 119.9° |
| C11 | C8 | C9 | 120.3° | 120.2° |
| C11 | C8 | C7 | 119.4° | 119.7° |
| C8 | C11 | H11 | 120.0° | 120.1° |
| C12 | C5 | C4 | 120.5° | 119.9° |
| C12 | C5 | C6 | 118.1° | 120.3° |
| C5 | C12 | H12 | 119.4° | 119.9° |
| N10 | C9 | C8 | 178.3° | 180.0° |
| C9 | C8 | C7 | 120.3° | 120.1° |
| C8 | C7 | C6 | 120.1° | 119.8° |
| C8 | C7 | H7 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.7° | 119.8° |
| C5 | C4 | C3 | 119.1° | 109.5° |
| C5 | C4 | H4B | 107.0° | 109.4° |
| C5 | C4 | H4A | 107.0° | 109.5° |
| C5 | C6 | C7 | 121.3° | 120.2° |
| C5 | C6 | H6 | 119.4° | 119.9° |
| C4 | C3 | N2 | 111.9° | 109.5° |
| C3 | C4 | H4B | 107.0° | 109.5° |
| C3 | C4 | H4A | 107.0° | 109.5° |
| C4 | C3 | H3B | 108.9° | 109.4° |
| C4 | C3 | H3A | 108.9° | 109.4° |
| C7 | C6 | H6 | 119.4° | 120.0° |
| C6 | C7 | H7 | 120.0° | 120.1° |
| C3 | N2 | C1 | 114.3° | 111.0° |
| N2 | C3 | H3B | 108.9° | 109.5° |
| N2 | C3 | H3A | 108.9° | 109.5° |
| C3 | N2 | H2 | 108.3° | 111.1° |
| N2 | C1 | H1B | 109.5° | 109.5° |
| N2 | C1 | H1C | 109.4° | 109.5° |
| N2 | C1 | H1A | 109.5° | 109.5° |
| C1 | N2 | H2 | 108.2° | 111.0° |
| H4B | C4 | H4A | 109.5° | 109.4° |
| H1B | C1 | H1C | 109.5° | 109.5° |
| H1B | C1 | H1A | 109.5° | 109.5° |
| H1C | C1 | H1A | 109.5° | 109.5° |
| H3B | C3 | H3A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C8 | H11 | 180.0° | 179.6° |
| C11 | C12 | C5 | H12 | 180.0° | 179.6° |
| C12 | C11 | C8 | C9 | 178.1° | 179.8° |
| C12 | C11 | C8 | C7 | 0.2° | 0.2° |
| C11 | C12 | C5 | C4 | 170.4° | 179.8° |
| C11 | C12 | C5 | C6 | 0.5° | 0.4° |
| C8 | C11 | C12 | C5 | 0.1° | 0.4° |
| C11 | C8 | C9 | N10 | 130.4° | 78.2° |
| C11 | C8 | C9 | C7 | 178.3° | 180.0° |
| C11 | C8 | C7 | C6 | 0.2° | 0.0° |
| C11 | C8 | C7 | H7 | 179.8° | 180.0° |
| C8 | C11 | C12 | H12 | 179.9° | 180.0° |
| C12 | C5 | C4 | C6 | 170.6° | 179.8° |
| C12 | C5 | C4 | C3 | 108.8° | 90.2° |
| C12 | C5 | C6 | C7 | 0.5° | 0.2° |
| C12 | C5 | C4 | H4B | 129.8° | 29.8° |
| C12 | C5 | C4 | H4A | 12.6° | 149.7° |
| C12 | C5 | C6 | H6 | 179.5° | 179.7° |
| C5 | C12 | C11 | H11 | 179.9° | 180.0° |
| N10 | C9 | C8 | C7 | 51.4° | 101.8° |
| C9 | C8 | C7 | C6 | 178.1° | 180.0° |
| C9 | C8 | C7 | H7 | 1.9° | 0.0° |
| C9 | C8 | C11 | H11 | 1.9° | 0.2° |
| C8 | C7 | C6 | C5 | 0.2° | 0.0° |
| C8 | C7 | C6 | H7 | 180.0° | 180.0° |
| C8 | C7 | C6 | H6 | 179.8° | 180.0° |
| C7 | C8 | C11 | H11 | 179.8° | 179.8° |
| C5 | C4 | C3 | H4B | 121.4° | 120.0° |
| C5 | C4 | C3 | H4A | 121.4° | 120.1° |
| C4 | C5 | C6 | C7 | 170.3° | 180.0° |
| C5 | C4 | C3 | N2 | 114.8° | 180.0° |
| C5 | C4 | H4B | H4A | 115.6° | 120.0° |
| C4 | C5 | C6 | H6 | 9.7° | 0.1° |
| C4 | C5 | C12 | H12 | 9.6° | 0.2° |
| C5 | C4 | C3 | H3B | 124.9° | 60.0° |
| C5 | C4 | C3 | H3A | 5.6° | 59.9° |
| C6 | C5 | C4 | C3 | 80.5° | 90.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C6 | C5 | C4 | H4B | 40.8° | 150.0° |
| C6 | C5 | C4 | H4A | 158.1° | 30.1° |
| C5 | C6 | C7 | H7 | 179.8° | 180.0° |
| C6 | C5 | C12 | H12 | 179.5° | 180.0° |
| C4 | C3 | N2 | H3B | 120.4° | 120.0° |
| C4 | C3 | N2 | H3A | 120.4° | 120.0° |
| C4 | C3 | N2 | C1 | 61.1° | 180.0° |
| C3 | C4 | H4B | H4A | 115.6° | 120.0° |
| C4 | C3 | H3B | H3A | 118.9° | 119.9° |
| C4 | C3 | N2 | H2 | 178.2° | 56.0° |
| C3 | N2 | C1 | H2 | 120.7° | 124.0° |
| N2 | C3 | C4 | H4B | 6.6° | 60.0° |
| N2 | C3 | C4 | H4A | 123.8° | 60.0° |
| C3 | N2 | C1 | H1B | 180.0° | 180.0° |
| C3 | N2 | C1 | H1C | 60.0° | 60.0° |
| C3 | N2 | C1 | H1A | 60.0° | 60.0° |
| N2 | C3 | H3B | H3A | 118.9° | 120.1° |
| N2 | C1 | H1B | H1C | 120.0° | 120.0° |
| N2 | C1 | H1B | H1A | 120.0° | 120.0° |
| N2 | C1 | H1C | H1A | 120.0° | 120.0° |
| C1 | N2 | C3 | H3B | 59.3° | 60.0° |
| C1 | N2 | C3 | H3A | 178.5° | 60.0° |
| H4B | C4 | C3 | H3B | 113.8° | 180.0° |
| H4B | C4 | C3 | H3A | 126.9° | 60.1° |
| H4A | C4 | C3 | H3B | 3.5° | 60.1° |
| H4A | C4 | C3 | H3A | 115.8° | 180.0° |
| H6 | C6 | C7 | H7 | 0.2° | 0.1° |
| H1B | C1 | H1C | H1A | 120.0° | 120.0° |
| H1B | C1 | N2 | H2 | 59.3° | 56.0° |
| H1C | C1 | N2 | H2 | 179.3° | 176.0° |
| H1A | C1 | N2 | H2 | 60.7° | 64.0° |
| H11 | C11 | C12 | H12 | 0.1° | 0.4° |
| H3B | C3 | N2 | H2 | 61.4° | 176.0° |
| H3A | C3 | N2 | H2 | 57.9° | 64.0° |
