A1CI7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.51Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C3 | S4 | sing | 1.81Å | 1.82Å | |
| S4 | C5 | sing | 1.76Å | 1.75Å | |
| C5 | N6 | sing | 1.36Å | 1.37Å | |
| C5 | N7 | doub | 1.31Å | 1.31Å | |
| N7 | C8 | sing | 1.34Å | 1.35Å | |
| C8 | C9 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | C10 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | N11 | doub | 1.30Å | 1.33Å | Aromatic |
| N11 | N12 | sing | 1.40Å | 1.37Å | Aromatic |
| C9 | C13 | sing | 1.42Å | 1.44Å | |
| C13 | O14 | doub | 1.22Å | 1.23Å | |
| C13 | N6 | sing | 1.35Å | 1.38Å | |
| N12 | C8 | sing | 1.36Å | 1.34Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C3 | H3B | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C2 | H2B | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C1 | H1C | sing | 1.09Å | 1.10Å | |
| N12 | H12 | sing | 0.97Å | 1.00Å | |
| N6 | H6 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 113.1° | 109.4° |
| C1 | C2 | H2A | 108.6° | 109.4° |
| C1 | C2 | H2B | 108.6° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C2 | C1 | H1C | 109.5° | 109.5° |
| C2 | C3 | S4 | 111.8° | 109.5° |
| C2 | C3 | H3A | 108.9° | 109.4° |
| C2 | C3 | H3B | 108.9° | 109.4° |
| C3 | C2 | H2A | 108.6° | 109.5° |
| C3 | C2 | H2B | 108.5° | 109.5° |
| C3 | S4 | C5 | 101.2° | 100.0° |
| S4 | C3 | H3A | 108.9° | 109.5° |
| S4 | C3 | H3B | 108.9° | 109.5° |
| S4 | C5 | N6 | 113.8° | 118.9° |
| S4 | C5 | N7 | 122.0° | 118.9° |
| N6 | C5 | N7 | 124.1° | 122.1° |
| C5 | N6 | C13 | 123.3° | 120.3° |
| C5 | N6 | H6 | 118.3° | 119.9° |
| C5 | N7 | C8 | 114.9° | 121.2° |
| N7 | C8 | C9 | 126.1° | 119.4° |
| N7 | C8 | N12 | 126.5° | 133.9° |
| C8 | C9 | C10 | 104.7° | 107.1° |
| C8 | C9 | C13 | 117.9° | 118.7° |
| C9 | C8 | N12 | 107.3° | 106.7° |
| C9 | C10 | N11 | 110.9° | 108.4° |
| C10 | C9 | C13 | 137.4° | 134.1° |
| C9 | C10 | H10 | 124.6° | 125.8° |
| C10 | N11 | N12 | 105.7° | 109.5° |
| N11 | C10 | H10 | 124.5° | 125.8° |
| N11 | N12 | C8 | 111.3° | 108.3° |
| N11 | N12 | H12 | 124.3° | 125.9° |
| C9 | C13 | O14 | 125.6° | 120.9° |
| C9 | C13 | N6 | 113.8° | 118.3° |
| O14 | C13 | N6 | 120.6° | 120.8° |
| C13 | N6 | H6 | 118.4° | 119.9° |
| C8 | N12 | H12 | 124.3° | 125.8° |
| H3A | C3 | H3B | 109.5° | 109.5° |
| H2A | C2 | H2B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1C | 109.5° | 109.4° |
| H1B | C1 | H1C | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H2A | 120.5° | 119.9° |
| C1 | C2 | C3 | H2B | 120.6° | 120.0° |
| C1 | C2 | C3 | S4 | 43.2° | 180.0° |
| C1 | C2 | C3 | H3A | 77.2° | 60.0° |
| C1 | C2 | C3 | H3B | 163.5° | 60.0° |
| C1 | C2 | H2A | H2B | 118.4° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.1° |
| C2 | C1 | H1A | H1C | 120.0° | 120.0° |
| C2 | C1 | H1B | H1C | 120.0° | 120.0° |
| C2 | C3 | S4 | H3A | 120.4° | 120.0° |
| C2 | C3 | S4 | H3B | 120.3° | 120.0° |
| C2 | C3 | S4 | C5 | 159.9° | 180.0° |
| C2 | C3 | H3A | H3B | 118.9° | 120.0° |
| C3 | C2 | H2A | H2B | 118.3° | 120.0° |
| C3 | C2 | C1 | H1A | 180.0° | 60.1° |
| C3 | C2 | C1 | H1B | 60.0° | 60.0° |
| C3 | C2 | C1 | H1C | 60.0° | 180.0° |
| C3 | S4 | C5 | N6 | 49.4° | 180.0° |
| C3 | S4 | C5 | N7 | 134.2° | 0.2° |
| S4 | C3 | H3A | H3B | 118.9° | 120.1° |
| S4 | C3 | C2 | H2A | 163.7° | 60.0° |
| S4 | C3 | C2 | H2B | 77.4° | 60.0° |
| S4 | C5 | N6 | N7 | 176.4° | 179.8° |
| S4 | C5 | N7 | C8 | 176.0° | 179.7° |
| S4 | C5 | N6 | C13 | 175.9° | 179.8° |
| C5 | S4 | C3 | H3A | 39.5° | 60.0° |
| C5 | S4 | C3 | H3B | 79.8° | 60.0° |
| S4 | C5 | N6 | H6 | 4.1° | 0.2° |
| N6 | C5 | N7 | C8 | 0.0° | 0.1° |
| C5 | N6 | C13 | C9 | 0.1° | 0.0° |
| C5 | N6 | C13 | O14 | 178.7° | 180.0° |
| C5 | N6 | C13 | H6 | 180.0° | 180.0° |
| C5 | N7 | C8 | C9 | 1.1° | 0.1° |
| N7 | C5 | N6 | C13 | 0.5° | 0.0° |
| C5 | N7 | C8 | N12 | 177.8° | 180.0° |
| N7 | C5 | N6 | H6 | 179.5° | 180.0° |
| N7 | C8 | C9 | N12 | 177.2° | 180.0° |
| N7 | C8 | C9 | C10 | 178.6° | 180.0° |
| N7 | C8 | N12 | N11 | 178.5° | 180.0° |
| N7 | C8 | C9 | C13 | 1.7° | 0.0° |
| N7 | C8 | N12 | H12 | 1.5° | 0.0° |
| C8 | C9 | C10 | C13 | 179.6° | 180.0° |
| C8 | C9 | C10 | N11 | 1.1° | 0.0° |
| C9 | C8 | N12 | N11 | 1.3° | 0.0° |
| C8 | C9 | C13 | O14 | 179.5° | 180.0° |
| C8 | C9 | C13 | N6 | 1.1° | 0.0° |
| C8 | C9 | C10 | H10 | 178.9° | 180.0° |
| C9 | C8 | N12 | H12 | 178.7° | 180.0° |
| C9 | C10 | N11 | H10 | 180.0° | 180.0° |
| C9 | C10 | N11 | N12 | 0.4° | 0.0° |
| C10 | C9 | C13 | O14 | 0.8° | 0.0° |
| C10 | C9 | C13 | N6 | 179.3° | 180.0° |
| C10 | C9 | C8 | N12 | 1.4° | 0.0° |
| N11 | C10 | C9 | C13 | 179.2° | 180.0° |
| C10 | N11 | N12 | C8 | 0.6° | 0.0° |
| C10 | N11 | N12 | H12 | 179.4° | 180.0° |
| N11 | N12 | C8 | H12 | 180.0° | 180.0° |
| N12 | N11 | C10 | H10 | 179.6° | 180.0° |
| C9 | C13 | O14 | N6 | 178.4° | 179.9° |
| C13 | C9 | C8 | N12 | 178.9° | 180.0° |
| C13 | C9 | C10 | H10 | 0.8° | 0.0° |
| C9 | C13 | N6 | H6 | 179.9° | 180.0° |
| O14 | C13 | N6 | H6 | 1.3° | 0.0° |
| H3A | C3 | C2 | H2A | 43.3° | 60.0° |
| H3A | C3 | C2 | H2B | 162.2° | 180.0° |
| H3B | C3 | C2 | H2A | 76.0° | 180.0° |
| H3B | C3 | C2 | H2B | 42.9° | 60.0° |
| H2A | C2 | C1 | H1A | 59.5° | 180.0° |
| H2A | C2 | C1 | H1B | 60.5° | 60.0° |
| H2A | C2 | C1 | H1C | 179.5° | 60.0° |
| H2B | C2 | C1 | H1A | 59.5° | 60.0° |
| H2B | C2 | C1 | H1B | 179.5° | 180.0° |
| H2B | C2 | C1 | H1C | 60.6° | 60.0° |
| H1A | C1 | H1B | H1C | 120.0° | 119.9° |
