AIQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.37Å | 1.41Å | Aromatic |
| C1 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | H11 | sing | 1.08Å | 1.08Å | |
| C2 | C9 | sing | 1.51Å | 1.55Å | |
| C2 | C3 | sing | 1.40Å | 1.41Å | Aromatic |
| C9 | S1 | sing | 1.81Å | 1.84Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| C3 | N3 | sing | 1.36Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.41Å | 1.41Å | Aromatic |
| N3 | C8 | doub | 1.31Å | 1.29Å | Aromatic |
| C8 | N2 | sing | 1.37Å | 1.31Å | |
| C8 | N1 | sing | 1.36Å | 1.33Å | Aromatic |
| N2 | HN21 | sing | 0.97Å | 1.00Å | |
| N2 | HN22 | sing | 0.97Å | 1.00Å | |
| N1 | C7 | sing | 1.35Å | 1.32Å | Aromatic |
| N1 | HN11 | sing | 0.97Å | 1.00Å | |
| C7 | O1 | doub | 1.22Å | 1.23Å | |
| C7 | C4 | sing | 1.47Å | 1.52Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | H51 | sing | 1.08Å | 1.08Å | |
| C6 | N4 | sing | 1.40Å | 1.35Å | |
| N4 | HN41 | sing | 0.97Å | 1.00Å | |
| N4 | HN42 | sing | 0.97Å | 1.00Å | |
| S1 | C10 | sing | 1.76Å | 1.79Å | |
| C10 | N5 | doub | 1.31Å | 1.35Å | Aromatic |
| C10 | N6 | sing | 1.36Å | 1.26Å | Aromatic |
| N5 | C11 | sing | 1.34Å | 1.33Å | Aromatic |
| N6 | C12 | sing | 1.38Å | 1.43Å | Aromatic |
| N6 | HN61 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | doub | 1.34Å | 1.34Å | Aromatic |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C12 | H121 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 121.6° | 120.9° |
| C2 | C1 | H11 | 119.2° | 119.6° |
| C1 | C2 | C9 | 123.7° | 120.0° |
| C1 | C2 | C3 | 118.3° | 119.9° |
| C6 | C1 | H11 | 119.2° | 119.5° |
| C1 | C6 | C5 | 119.5° | 120.4° |
| C1 | C6 | N4 | 120.2° | 119.8° |
| C9 | C2 | C3 | 118.0° | 120.1° |
| C2 | C9 | S1 | 115.6° | 109.5° |
| C2 | C9 | H91 | 106.1° | 109.5° |
| C2 | C9 | H92 | 107.5° | 109.4° |
| C2 | C3 | N3 | 120.9° | 121.5° |
| C2 | C3 | C4 | 120.6° | 119.5° |
| S1 | C9 | H91 | 106.1° | 109.5° |
| S1 | C9 | H92 | 107.5° | 109.5° |
| C9 | S1 | C10 | 96.6° | 100.0° |
| H91 | C9 | H92 | 114.4° | 109.5° |
| N3 | C3 | C4 | 118.5° | 119.0° |
| C3 | N3 | C8 | 124.1° | 121.6° |
| C3 | C4 | C7 | 115.1° | 118.3° |
| C3 | C4 | C5 | 120.5° | 119.9° |
| N3 | C8 | N2 | 119.4° | 118.5° |
| N3 | C8 | N1 | 121.8° | 123.1° |
| N2 | C8 | N1 | 118.8° | 118.4° |
| C8 | N2 | HN21 | 124.3° | 120.0° |
| C8 | N2 | HN22 | 111.5° | 120.0° |
| C8 | N1 | C7 | 122.0° | 120.5° |
| C8 | N1 | HN11 | 119.0° | 119.8° |
| HN21 | N2 | HN22 | 124.3° | 120.0° |
| C7 | N1 | HN11 | 119.0° | 119.7° |
| N1 | C7 | O1 | 122.6° | 121.2° |
| N1 | C7 | C4 | 118.5° | 117.5° |
| O1 | C7 | C4 | 119.0° | 121.3° |
| C7 | C4 | C5 | 124.4° | 121.8° |
| C4 | C5 | C6 | 119.6° | 119.3° |
| C4 | C5 | H51 | 120.2° | 120.3° |
| C6 | C5 | H51 | 120.2° | 120.4° |
| C5 | C6 | N4 | 120.3° | 119.7° |
| C6 | N4 | HN41 | 109.5° | 120.0° |
| C6 | N4 | HN42 | 109.5° | 120.0° |
| HN41 | N4 | HN42 | 109.5° | 120.0° |
| S1 | C10 | N5 | 123.6° | 125.8° |
| S1 | C10 | N6 | 129.0° | 125.8° |
| N5 | C10 | N6 | 107.4° | 108.4° |
| C10 | N5 | C11 | 106.6° | 109.3° |
| C10 | N6 | C12 | 113.4° | 107.0° |
| C10 | N6 | HN61 | 123.3° | 126.5° |
| N5 | C11 | C12 | 113.3° | 108.3° |
| N5 | C11 | H111 | 123.4° | 125.9° |
| C12 | N6 | HN61 | 123.3° | 126.5° |
| N6 | C12 | C11 | 99.2° | 107.0° |
| N6 | C12 | H121 | 130.4° | 126.5° |
| C12 | C11 | H111 | 123.3° | 125.8° |
| C11 | C12 | H121 | 130.4° | 126.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H11 | 180.0° | 180.0° |
| C1 | C2 | C9 | C3 | 179.8° | 180.0° |
| C1 | C2 | C9 | S1 | 68.9° | 90.0° |
| C1 | C2 | C9 | H91 | 48.3° | 30.0° |
| C1 | C2 | C9 | H92 | 171.1° | 150.0° |
| C1 | C2 | C3 | N3 | 179.6° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C1 | C6 | C5 | 0.3° | 0.1° |
| C2 | C1 | C6 | N4 | 179.9° | 180.0° |
| C6 | C1 | C2 | C9 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.0° | 0.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C1 | C6 | C5 | N4 | 179.8° | 179.9° |
| C1 | C6 | C5 | H51 | 179.6° | 180.0° |
| C1 | C6 | N4 | HN41 | 132.7° | 180.0° |
| C1 | C6 | N4 | HN42 | 12.8° | 0.0° |
| H11 | C1 | C2 | C9 | 0.2° | 0.0° |
| H11 | C1 | C2 | C3 | 180.0° | 180.0° |
| H11 | C1 | C6 | C5 | 179.7° | 180.0° |
| H11 | C1 | C6 | N4 | 0.1° | 0.0° |
| C2 | C9 | S1 | H91 | 117.2° | 120.0° |
| C2 | C9 | S1 | H92 | 120.0° | 120.0° |
| C2 | C9 | H91 | H92 | 118.3° | 120.0° |
| C9 | C2 | C3 | N3 | 0.6° | 0.1° |
| C9 | C2 | C3 | C4 | 179.7° | 180.0° |
| C2 | C9 | S1 | C10 | 101.8° | 180.0° |
| C3 | C2 | C9 | S1 | 110.9° | 90.0° |
| C3 | C2 | C9 | H91 | 131.9° | 150.0° |
| C3 | C2 | C9 | H92 | 9.1° | 30.0° |
| C2 | C3 | N3 | C4 | 179.7° | 179.9° |
| C2 | C3 | N3 | C8 | 179.9° | 179.9° |
| C2 | C3 | C4 | C7 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.1° |
| S1 | C9 | H91 | H92 | 118.3° | 120.0° |
| C9 | S1 | C10 | N5 | 44.8° | 0.4° |
| C9 | S1 | C10 | N6 | 134.8° | 179.9° |
| H91 | C9 | S1 | C10 | 15.4° | 60.0° |
| H92 | C9 | S1 | C10 | 138.2° | 60.0° |
| C3 | N3 | C8 | N2 | 179.9° | 180.0° |
| C3 | N3 | C8 | N1 | 0.1° | 0.2° |
| N3 | C3 | C4 | C7 | 0.4° | 0.1° |
| N3 | C3 | C4 | C5 | 179.7° | 180.0° |
| C4 | C3 | N3 | C8 | 0.4° | 0.0° |
| C3 | C4 | C7 | N1 | 0.1° | 0.1° |
| C3 | C4 | C7 | O1 | 179.7° | 179.9° |
| C3 | C4 | C7 | C5 | 179.9° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | H51 | 179.8° | 179.9° |
| N3 | C8 | N2 | N1 | 179.9° | 179.7° |
| N3 | C8 | N2 | HN21 | 0.0° | 0.0° |
| N3 | C8 | N2 | HN22 | 180.0° | 179.7° |
| N3 | C8 | N1 | C7 | 0.2° | 0.5° |
| N3 | C8 | N1 | HN11 | 179.8° | 179.9° |
| C8 | N2 | HN21 | HN22 | 180.0° | 179.7° |
| N2 | C8 | N1 | C7 | 179.6° | 179.8° |
| N2 | C8 | N1 | HN11 | 0.4° | 0.2° |
| N1 | C8 | N2 | HN21 | 179.9° | 179.8° |
| N1 | C8 | N2 | HN22 | 0.1° | 0.5° |
| C8 | N1 | C7 | HN11 | 180.0° | 179.6° |
| C8 | N1 | C7 | O1 | 180.0° | 179.9° |
| C8 | N1 | C7 | C4 | 0.2° | 0.4° |
| N1 | C7 | O1 | C4 | 179.8° | 179.7° |
| N1 | C7 | C4 | C5 | 180.0° | 179.8° |
| HN11 | N1 | C7 | O1 | 0.0° | 0.2° |
| HN11 | N1 | C7 | C4 | 179.8° | 180.0° |
| O1 | C7 | C4 | C5 | 0.2° | 0.1° |
| C7 | C4 | C5 | C6 | 179.9° | 180.0° |
| C7 | C4 | C5 | H51 | 0.2° | 0.0° |
| C4 | C5 | C6 | H51 | 180.0° | 179.9° |
| C4 | C5 | C6 | N4 | 179.8° | 180.0° |
| C5 | C6 | N4 | HN41 | 47.5° | 0.0° |
| C5 | C6 | N4 | HN42 | 167.4° | 180.0° |
| H51 | C5 | C6 | N4 | 0.2° | 0.1° |
| C6 | N4 | HN41 | HN42 | 120.0° | 180.0° |
| S1 | C10 | N5 | N6 | 179.7° | 179.6° |
| S1 | C10 | N5 | C11 | 179.9° | 179.8° |
| S1 | C10 | N6 | C12 | 179.9° | 180.0° |
| S1 | C10 | N6 | HN61 | 0.1° | 0.1° |
| N5 | C10 | N6 | C12 | 0.2° | 0.3° |
| N5 | C10 | N6 | HN61 | 179.8° | 179.7° |
| C10 | N5 | C11 | C12 | 0.2° | 0.5° |
| C10 | N5 | C11 | H111 | 179.9° | 179.7° |
| N6 | C10 | N5 | C11 | 0.2° | 0.5° |
| C10 | N6 | C12 | HN61 | 180.0° | 179.9° |
| C10 | N6 | C12 | C11 | 0.1° | 0.1° |
| C10 | N6 | C12 | H121 | 179.9° | 179.9° |
| N5 | C11 | C12 | N6 | 0.0° | 0.2° |
| N5 | C11 | C12 | H111 | 180.0° | 179.8° |
| N5 | C11 | C12 | H121 | 180.0° | 179.8° |
| N6 | C12 | C11 | H121 | 180.0° | 180.0° |
| N6 | C12 | C11 | H111 | 180.0° | 179.9° |
| HN61 | N6 | C12 | C11 | 179.9° | 180.0° |
| HN61 | N6 | C12 | H121 | 0.2° | 0.0° |
| H111 | C11 | C12 | H121 | 0.0° | 0.1° |
