A1I76
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C4 | sing | 1.77Å | 1.76Å | Aromatic |
| S1 | C3 | sing | 1.77Å | 1.70Å | Aromatic |
| C4 | C5 | doub | 1.34Å | 1.35Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.48Å | |
| C5 | N3 | sing | 1.38Å | 1.37Å | Aromatic |
| C3 | N3 | sing | 1.36Å | 1.39Å | Aromatic |
| C3 | N2 | doub | 1.31Å | 1.29Å | Aromatic |
| C6 | C11 | doub | 1.40Å | 1.38Å | Aromatic |
| N3 | C2 | sing | 1.38Å | 1.35Å | Aromatic |
| N2 | N1 | sing | 1.29Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.36Å | Aromatic |
| C2 | N1 | doub | 1.30Å | 1.30Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C4 | S1 | C3 | 86.5° | 94.6° |
| S1 | C4 | C5 | 115.7° | 105.6° |
| S1 | C4 | H1 | 122.1° | 127.2° |
| S1 | C3 | N3 | 114.8° | 106.1° |
| S1 | C3 | N2 | 134.6° | 145.6° |
| C4 | C5 | C6 | 126.1° | 120.9° |
| C4 | C5 | N3 | 110.5° | 118.2° |
| C5 | C4 | H1 | 122.2° | 127.2° |
| C8 | C7 | C6 | 121.0° | 119.9° |
| C7 | C8 | C9 | 120.1° | 120.1° |
| C8 | C7 | H2 | 119.5° | 120.1° |
| C7 | C8 | H3 | 119.9° | 119.9° |
| C7 | C6 | C5 | 118.3° | 120.1° |
| C7 | C6 | C11 | 118.0° | 119.7° |
| C6 | C7 | H2 | 119.5° | 120.1° |
| C8 | C9 | C10 | 119.8° | 120.3° |
| C9 | C8 | H3 | 119.9° | 120.0° |
| C8 | C9 | H8 | 120.1° | 119.8° |
| C6 | C5 | N3 | 123.2° | 120.9° |
| C5 | C6 | C11 | 122.9° | 120.1° |
| C5 | N3 | C3 | 112.3° | 115.6° |
| C5 | N3 | C2 | 142.8° | 140.0° |
| N3 | C3 | N2 | 110.5° | 108.3° |
| C3 | N3 | C2 | 104.6° | 104.4° |
| C3 | N2 | N1 | 105.8° | 109.4° |
| C6 | C11 | C10 | 120.3° | 119.8° |
| C6 | C11 | H9 | 119.9° | 120.1° |
| N3 | C2 | N1 | 109.8° | 107.7° |
| N3 | C2 | C1 | 126.1° | 126.1° |
| N2 | N1 | C2 | 109.2° | 110.1° |
| C9 | C10 | C11 | 120.7° | 120.1° |
| C9 | C10 | H4 | 119.7° | 119.9° |
| C10 | C9 | H8 | 120.1° | 119.9° |
| N1 | C2 | C1 | 124.1° | 126.2° |
| C2 | C1 | H5 | 109.5° | 109.4° |
| C2 | C1 | H6 | 109.5° | 109.4° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C11 | C10 | H4 | 119.6° | 119.9° |
| C10 | C11 | H9 | 119.9° | 120.0° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H7 | 109.4° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C4 | C5 | H1 | 180.0° | 180.0° |
| S1 | C4 | C5 | C6 | 179.8° | 180.0° |
| S1 | C4 | C5 | N3 | 6.0° | 0.0° |
| C4 | S1 | C3 | N3 | 1.0° | 0.0° |
| C4 | S1 | C3 | N2 | 179.6° | 180.0° |
| C3 | S1 | C4 | C5 | 4.0° | 0.0° |
| S1 | C3 | N3 | C5 | 2.2° | 0.0° |
| S1 | C3 | N3 | N2 | 179.0° | 180.0° |
| S1 | C3 | N3 | C2 | 177.1° | 180.0° |
| S1 | C3 | N2 | N1 | 176.4° | 180.0° |
| C3 | S1 | C4 | H1 | 176.0° | 180.0° |
| C4 | C5 | C6 | C7 | 52.1° | 114.7° |
| C4 | C5 | C6 | N3 | 173.0° | 180.0° |
| C4 | C5 | N3 | C3 | 5.1° | 0.0° |
| C4 | C5 | C6 | C11 | 117.8° | 65.0° |
| C4 | C5 | N3 | C2 | 177.0° | 180.0° |
| C8 | C7 | C6 | H2 | 180.0° | 180.0° |
| C7 | C8 | C9 | H3 | 180.0° | 179.9° |
| C8 | C7 | C6 | C5 | 173.6° | 179.9° |
| C8 | C7 | C6 | C11 | 3.2° | 0.2° |
| C7 | C8 | C9 | C10 | 0.5° | 0.0° |
| C7 | C8 | C9 | H8 | 179.5° | 179.9° |
| C6 | C7 | C8 | C9 | 2.5° | 0.0° |
| C7 | C6 | C5 | C11 | 169.9° | 179.7° |
| C7 | C6 | C5 | N3 | 134.8° | 65.3° |
| C7 | C6 | C11 | C10 | 1.0° | 0.6° |
| C6 | C7 | C8 | H3 | 177.5° | 180.0° |
| C7 | C6 | C11 | H9 | 179.1° | 179.7° |
| C8 | C9 | C10 | H8 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 2.7° | 0.4° |
| C9 | C8 | C7 | H2 | 177.5° | 180.0° |
| C8 | C9 | C10 | H4 | 177.3° | 180.0° |
| C6 | C5 | N3 | C3 | 179.0° | 180.0° |
| C6 | C5 | N3 | C2 | 9.1° | 0.0° |
| C5 | C6 | C11 | C10 | 170.9° | 179.7° |
| C6 | C5 | C4 | H1 | 0.2° | 0.0° |
| C5 | C6 | C7 | H2 | 6.4° | 0.0° |
| C5 | C6 | C11 | H9 | 9.1° | 0.0° |
| C5 | N3 | C3 | C2 | 174.9° | 180.0° |
| C5 | N3 | C3 | N2 | 176.8° | 180.0° |
| N3 | C5 | C6 | C11 | 55.2° | 115.0° |
| C5 | N3 | C2 | N1 | 172.9° | 180.0° |
| C5 | N3 | C2 | C1 | 5.8° | 0.0° |
| N3 | C5 | C4 | H1 | 174.0° | 180.0° |
| N3 | C3 | N2 | N1 | 2.3° | 0.0° |
| C3 | N3 | C2 | N1 | 0.6° | 0.0° |
| C3 | N3 | C2 | C1 | 178.0° | 180.0° |
| N2 | C3 | N3 | C2 | 1.9° | 0.0° |
| C3 | N2 | N1 | C2 | 1.9° | 0.0° |
| C6 | C11 | C10 | C9 | 2.0° | 0.7° |
| C6 | C11 | C10 | H9 | 180.0° | 179.7° |
| C11 | C6 | C7 | H2 | 176.8° | 179.7° |
| C6 | C11 | C10 | H4 | 178.0° | 179.7° |
| N3 | C2 | N1 | N2 | 0.7° | 0.0° |
| N3 | C2 | N1 | C1 | 178.7° | 180.0° |
| N3 | C2 | C1 | H5 | 178.5° | 90.0° |
| N3 | C2 | C1 | H6 | 58.5° | 150.0° |
| N3 | C2 | C1 | H7 | 61.5° | 30.0° |
| N2 | N1 | C2 | C1 | 179.4° | 180.0° |
| C9 | C10 | C11 | H4 | 180.0° | 179.6° |
| C10 | C9 | C8 | H3 | 179.5° | 179.9° |
| C9 | C10 | C11 | H9 | 178.0° | 179.6° |
| N1 | C2 | C1 | H5 | 0.0° | 90.0° |
| N1 | C2 | C1 | H6 | 120.0° | 29.9° |
| N1 | C2 | C1 | H7 | 120.0° | 150.0° |
| C2 | C1 | H5 | H6 | 120.0° | 119.9° |
| C2 | C1 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C11 | C10 | C9 | H8 | 177.3° | 179.7° |
| H2 | C7 | C8 | H3 | 2.5° | 0.1° |
| H3 | C8 | C9 | H8 | 0.5° | 0.0° |
| H4 | C10 | C9 | H8 | 2.7° | 0.1° |
| H4 | C10 | C11 | H9 | 2.0° | 0.0° |
| H5 | C1 | H6 | H7 | 119.9° | 120.1° |
