AIX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C9 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.42Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C5 | C4 | sing | 1.51Å | 1.48Å | |
| C1 | C6 | sing | 1.53Å | 1.55Å | |
| C16 | C6 | sing | 1.53Å | 1.50Å | |
| C6 | C12 | sing | 1.54Å | 1.54Å | |
| C6 | S1 | sing | 1.84Å | 1.79Å | |
| C14 | N1 | sing | 1.46Å | 1.46Å | |
| N1 | C3 | sing | 1.35Å | 1.35Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| O2 | C2 | doub | 1.21Å | 1.28Å | |
| O1 | C2 | sing | 1.34Å | 1.25Å | |
| C2 | C12 | sing | 1.51Å | 1.51Å | |
| C12 | N3 | sing | 1.47Å | 1.45Å | |
| N3 | C13 | sing | 1.49Å | 1.44Å | |
| N3 | HN3 | sing | 1.01Å | 1.00Å | |
| C3 | C4 | sing | 1.51Å | 1.50Å | |
| C4 | N2 | sing | 1.47Å | 1.45Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | O3 | doub | 1.21Å | 1.21Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| S1 | C13 | sing | 1.84Å | 1.78Å | |
| C13 | C14 | sing | 1.53Å | 1.57Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | C14 | sing | 1.51Å | 1.56Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| O4 | C15 | doub | 1.21Å | 1.26Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| N2 | HN2 | sing | 1.01Å | 1.00Å | |
| N2 | HN2A | sing | 1.01Å | 1.00Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C9 | C8 | C7 | 118.6° | 120.0° |
| C9 | C8 | H8 | 120.7° | 120.0° |
| C8 | C9 | C10 | 121.7° | 120.0° |
| C8 | C9 | H9 | 119.2° | 120.0° |
| C7 | C8 | H8 | 120.7° | 120.0° |
| C8 | C7 | C5 | 119.5° | 120.0° |
| C8 | C7 | H7 | 120.3° | 120.0° |
| C7 | C5 | C11 | 122.3° | 120.0° |
| C7 | C5 | C4 | 116.9° | 120.0° |
| C5 | C7 | H7 | 120.2° | 120.0° |
| C11 | C5 | C4 | 120.8° | 120.0° |
| C5 | C11 | C10 | 118.0° | 120.0° |
| C5 | C11 | H11 | 121.0° | 120.1° |
| C5 | C4 | C3 | 110.1° | 109.5° |
| C5 | C4 | N2 | 113.2° | 109.5° |
| C5 | C4 | H4 | 105.7° | 109.4° |
| C1 | C6 | C16 | 106.8° | 110.7° |
| C1 | C6 | C12 | 112.7° | 110.6° |
| C1 | C6 | S1 | 112.0° | 110.6° |
| C6 | C1 | H1 | 109.5° | 109.5° |
| C6 | C1 | H1A | 109.5° | 109.4° |
| C6 | C1 | H1B | 109.5° | 109.5° |
| C16 | C6 | C12 | 112.8° | 110.6° |
| C16 | C6 | S1 | 112.8° | 110.6° |
| C6 | C16 | H16 | 109.5° | 109.4° |
| C6 | C16 | H16A | 109.5° | 109.5° |
| C6 | C16 | H16B | 109.4° | 109.5° |
| C12 | C6 | S1 | 99.8° | 103.5° |
| C6 | C12 | C2 | 116.0° | 108.8° |
| C6 | C12 | N3 | 108.2° | 112.9° |
| C6 | C12 | H12 | 105.9° | 108.8° |
| C6 | S1 | C13 | 101.9° | 94.9° |
| C14 | N1 | C3 | 123.5° | 120.0° |
| C14 | N1 | HN1 | 118.3° | 120.0° |
| N1 | C14 | C13 | 110.0° | 109.5° |
| N1 | C14 | C15 | 106.3° | 109.5° |
| N1 | C14 | H14 | 110.5° | 109.5° |
| C3 | N1 | HN1 | 118.2° | 120.0° |
| N1 | C3 | C4 | 118.4° | 120.0° |
| N1 | C3 | O3 | 123.2° | 119.9° |
| O2 | C2 | O1 | 122.2° | 120.0° |
| O2 | C2 | C12 | 122.1° | 120.0° |
| O1 | C2 | C12 | 115.6° | 120.0° |
| C2 | O1 | HO1 | 109.5° | 116.9° |
| C2 | C12 | N3 | 109.6° | 108.8° |
| C2 | C12 | H12 | 104.4° | 108.8° |
| C12 | N3 | C13 | 116.5° | 110.9° |
| C12 | N3 | HN3 | 107.2° | 111.0° |
| N3 | C12 | H12 | 112.8° | 108.7° |
| C13 | N3 | HN3 | 107.2° | 111.0° |
| N3 | C13 | S1 | 99.9° | 100.9° |
| N3 | C13 | C14 | 106.2° | 111.2° |
| N3 | C13 | H13 | 122.3° | 111.1° |
| C3 | C4 | N2 | 106.8° | 109.5° |
| C3 | C4 | H4 | 112.2° | 109.5° |
| C4 | C3 | O3 | 118.3° | 120.0° |
| N2 | C4 | H4 | 109.0° | 109.5° |
| C4 | N2 | HN2 | 109.5° | 111.0° |
| C4 | N2 | HN2A | 109.5° | 111.0° |
| H1 | C1 | H1A | 109.4° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.4° |
| C10 | C9 | H9 | 119.1° | 120.0° |
| C9 | C10 | C11 | 119.9° | 120.0° |
| C9 | C10 | H10 | 120.1° | 120.0° |
| C11 | C10 | H10 | 120.1° | 120.0° |
| C10 | C11 | H11 | 121.0° | 119.9° |
| S1 | C13 | C14 | 121.5° | 111.1° |
| S1 | C13 | H13 | 107.3° | 111.2° |
| C14 | C13 | H13 | 101.2° | 111.0° |
| C13 | C14 | C15 | 107.3° | 109.4° |
| C13 | C14 | H14 | 109.6° | 109.5° |
| C15 | C14 | H14 | 113.1° | 109.4° |
| C14 | C15 | O4 | 121.9° | 120.0° |
| C14 | C15 | H15 | 119.0° | 120.0° |
| O4 | C15 | H15 | 119.0° | 120.0° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.5° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.5° |
| HN2 | N2 | HN2A | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C9 | C8 | C7 | H8 | 180.0° | 179.7° |
| C9 | C8 | C7 | C5 | 1.8° | 0.3° |
| C9 | C8 | C7 | H7 | 178.3° | 179.8° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 1.7° | 0.0° |
| C8 | C9 | C10 | H10 | 178.2° | 179.9° |
| C8 | C7 | C5 | H7 | 180.0° | 179.9° |
| C8 | C7 | C5 | C11 | 1.3° | 0.6° |
| C8 | C7 | C5 | C4 | 178.7° | 179.9° |
| C7 | C8 | C9 | C10 | 2.0° | 0.0° |
| C7 | C8 | C9 | H9 | 178.0° | 179.9° |
| H8 | C8 | C7 | C5 | 178.3° | 180.0° |
| H8 | C8 | C7 | H7 | 1.7° | 0.1° |
| H8 | C8 | C9 | C10 | 178.0° | 179.7° |
| H8 | C8 | C9 | H9 | 2.0° | 0.3° |
| C7 | C5 | C11 | C4 | 177.3° | 179.5° |
| C7 | C5 | C4 | C3 | 121.2° | 100.0° |
| C7 | C5 | C4 | N2 | 119.4° | 140.0° |
| C7 | C5 | C4 | H4 | 0.2° | 20.0° |
| C7 | C5 | C11 | C10 | 1.0° | 0.5° |
| C7 | C5 | C11 | H11 | 179.0° | 179.7° |
| C11 | C5 | C4 | C3 | 56.3° | 80.5° |
| C11 | C5 | C4 | N2 | 63.2° | 39.5° |
| C11 | C5 | C4 | H4 | 177.6° | 159.5° |
| C11 | C5 | C7 | H7 | 178.7° | 179.5° |
| C5 | C11 | C10 | C9 | 1.2° | 0.3° |
| C5 | C11 | C10 | H11 | 180.0° | 179.8° |
| C5 | C11 | C10 | H10 | 178.8° | 179.8° |
| C5 | C4 | C3 | N1 | 99.8° | 80.0° |
| C5 | C4 | C3 | N2 | 123.3° | 120.0° |
| C5 | C4 | C3 | H4 | 117.3° | 120.0° |
| C5 | C4 | N2 | H4 | 117.3° | 119.9° |
| C5 | C4 | C3 | O3 | 83.7° | 100.0° |
| C4 | C5 | C7 | H7 | 1.3° | 0.0° |
| C4 | C5 | C11 | C10 | 178.4° | 180.0° |
| C4 | C5 | C11 | H11 | 1.7° | 0.2° |
| C5 | C4 | N2 | HN2 | 133.9° | 64.0° |
| C5 | C4 | N2 | HN2A | 14.0° | 60.0° |
| C1 | C6 | C16 | C12 | 124.4° | 123.0° |
| C1 | C6 | C16 | S1 | 123.4° | 123.0° |
| C1 | C6 | C12 | S1 | 119.0° | 118.5° |
| C1 | C6 | C12 | C2 | 35.7° | 1.5° |
| C1 | C6 | C12 | N3 | 87.9° | 122.4° |
| C6 | C1 | H1 | H1A | 120.0° | 120.0° |
| C6 | C1 | H1 | H1B | 120.0° | 120.1° |
| C6 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C6 | C12 | H12 | 150.9° | 116.9° |
| C1 | C6 | S1 | C13 | 105.3° | 100.1° |
| C1 | C6 | C16 | H16 | 155.8° | 63.0° |
| C1 | C6 | C16 | H16A | 84.2° | 57.0° |
| C1 | C6 | C16 | H16B | 35.8° | 177.1° |
| C16 | C6 | C12 | S1 | 119.9° | 118.5° |
| C16 | C6 | C12 | C2 | 85.4° | 124.5° |
| C16 | C6 | C12 | N3 | 151.0° | 114.6° |
| C16 | C6 | C1 | H1 | 91.5° | 177.0° |
| C16 | C6 | C1 | H1A | 28.5° | 57.0° |
| C16 | C6 | C1 | H1B | 148.5° | 62.9° |
| C16 | C6 | C12 | H12 | 29.8° | 6.1° |
| C16 | C6 | S1 | C13 | 134.2° | 136.8° |
| C6 | C16 | H16 | H16A | 120.0° | 119.9° |
| C6 | C16 | H16 | H16B | 120.0° | 120.0° |
| C6 | C16 | H16A | H16B | 120.0° | 120.0° |
| C6 | C12 | C2 | O2 | 79.0° | 100.0° |
| C6 | C12 | C2 | O1 | 102.4° | 80.0° |
| C6 | C12 | C2 | N3 | 122.8° | 123.4° |
| C6 | C12 | C2 | H12 | 116.1° | 118.4° |
| C6 | C12 | N3 | H12 | 116.8° | 120.8° |
| C6 | C12 | N3 | C13 | 42.7° | 31.9° |
| C6 | C12 | N3 | HN3 | 77.2° | 155.8° |
| C12 | C6 | C1 | H1 | 144.1° | 60.0° |
| C12 | C6 | C1 | H1A | 96.0° | 180.0° |
| C12 | C6 | C1 | H1B | 24.1° | 60.1° |
| C12 | C6 | S1 | C13 | 14.3° | 18.3° |
| C12 | C6 | C16 | H16 | 79.8° | 60.0° |
| C12 | C6 | C16 | H16A | 40.2° | 180.0° |
| C12 | C6 | C16 | H16B | 160.2° | 60.0° |
| S1 | C6 | C12 | C2 | 154.7° | 117.0° |
| S1 | C6 | C12 | N3 | 31.1° | 3.9° |
| C6 | S1 | C13 | N3 | 6.2° | 34.6° |
| S1 | C6 | C1 | H1 | 32.4° | 54.0° |
| S1 | C6 | C1 | H1A | 152.4° | 66.0° |
| S1 | C6 | C1 | H1B | 87.6° | 174.1° |
| S1 | C6 | C12 | H12 | 90.1° | 124.6° |
| C6 | S1 | C13 | C14 | 109.7° | 152.6° |
| C6 | S1 | C13 | H13 | 134.8° | 83.3° |
| S1 | C6 | C16 | H16 | 32.4° | 174.1° |
| S1 | C6 | C16 | H16A | 152.4° | 66.0° |
| S1 | C6 | C16 | H16B | 87.6° | 54.1° |
| C14 | N1 | C3 | HN1 | 180.0° | 179.9° |
| N1 | C14 | C13 | N3 | 89.9° | 180.0° |
| C14 | N1 | C3 | C4 | 177.0° | 180.0° |
| C14 | N1 | C3 | O3 | 0.7° | 0.0° |
| N1 | C14 | C13 | S1 | 22.9° | 68.5° |
| N1 | C14 | C13 | C15 | 115.2° | 120.0° |
| N1 | C14 | C13 | H14 | 121.7° | 120.0° |
| N1 | C14 | C13 | H13 | 141.5° | 55.8° |
| N1 | C14 | C15 | H14 | 121.4° | 120.0° |
| N1 | C14 | C15 | O4 | 12.2° | 0.0° |
| N1 | C14 | C15 | H15 | 167.9° | 180.0° |
| N1 | C3 | C4 | O3 | 176.5° | 180.0° |
| N1 | C3 | C4 | N2 | 137.0° | 160.0° |
| N1 | C3 | C4 | H4 | 17.6° | 40.0° |
| C3 | N1 | C14 | C13 | 87.6° | 155.0° |
| C3 | N1 | C14 | C15 | 156.5° | 85.0° |
| C3 | N1 | C14 | H14 | 33.5° | 34.9° |
| HN1 | N1 | C3 | C4 | 3.0° | 0.0° |
| HN1 | N1 | C3 | O3 | 179.3° | 180.0° |
| HN1 | N1 | C14 | C13 | 92.4° | 25.0° |
| HN1 | N1 | C14 | C15 | 23.5° | 95.0° |
| HN1 | N1 | C14 | H14 | 146.5° | 145.0° |
| O2 | C2 | O1 | C12 | 178.7° | 180.0° |
| O2 | C2 | C12 | N3 | 158.2° | 23.4° |
| O2 | C2 | C12 | H12 | 37.1° | 141.6° |
| O2 | C2 | O1 | HO1 | 0.0° | 0.0° |
| O1 | C2 | C12 | N3 | 20.5° | 156.7° |
| O1 | C2 | C12 | H12 | 141.5° | 38.4° |
| C2 | C12 | N3 | H12 | 115.8° | 118.3° |
| C2 | C12 | N3 | C13 | 170.1° | 89.1° |
| C2 | C12 | N3 | HN3 | 50.1° | 34.9° |
| C12 | C2 | O1 | HO1 | 178.7° | 180.0° |
| C12 | N3 | C13 | HN3 | 120.0° | 123.9° |
| C12 | N3 | C13 | S1 | 28.7° | 42.5° |
| C12 | N3 | C13 | C14 | 98.3° | 160.4° |
| C12 | N3 | C13 | H13 | 146.7° | 75.5° |
| C13 | N3 | C12 | H12 | 74.1° | 152.6° |
| N3 | C13 | S1 | C14 | 116.0° | 117.9° |
| N3 | C13 | S1 | H13 | 128.5° | 117.9° |
| N3 | C13 | C14 | H13 | 128.7° | 124.2° |
| N3 | C13 | C14 | C15 | 25.4° | 60.0° |
| N3 | C13 | C14 | H14 | 148.5° | 59.9° |
| HN3 | N3 | C12 | H12 | 166.0° | 83.4° |
| HN3 | N3 | C13 | S1 | 91.2° | 166.4° |
| HN3 | N3 | C13 | C14 | 141.7° | 75.7° |
| HN3 | N3 | C13 | H13 | 26.7° | 48.4° |
| C3 | C4 | N2 | H4 | 121.4° | 120.0° |
| C3 | C4 | N2 | HN2 | 104.7° | 176.0° |
| C3 | C4 | N2 | HN2A | 135.3° | 60.0° |
| N2 | C4 | C3 | O3 | 39.5° | 20.0° |
| C4 | N2 | HN2 | HN2A | 120.0° | 124.0° |
| H4 | C4 | C3 | O3 | 158.9° | 140.0° |
| H4 | C4 | N2 | HN2 | 16.7° | 56.0° |
| H4 | C4 | N2 | HN2A | 103.3° | 179.9° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | H11 | 178.8° | 180.0° |
| H9 | C9 | C10 | C11 | 178.2° | 180.0° |
| H9 | C9 | C10 | H10 | 1.8° | 0.1° |
| H10 | C10 | C11 | H11 | 1.2° | 0.1° |
| S1 | C13 | C14 | H13 | 118.5° | 124.3° |
| S1 | C13 | C14 | C15 | 138.2° | 51.6° |
| S1 | C13 | C14 | H14 | 98.7° | 171.5° |
| C13 | C14 | C15 | H14 | 120.9° | 120.0° |
| C13 | C14 | C15 | O4 | 105.5° | 120.0° |
| C13 | C14 | C15 | H15 | 74.5° | 60.0° |
| H13 | C13 | C14 | C15 | 103.3° | 175.8° |
| H13 | C13 | C14 | H14 | 19.8° | 64.2° |
| C14 | C15 | O4 | H15 | 180.0° | 180.0° |
| H14 | C14 | C15 | O4 | 133.6° | 120.0° |
| H14 | C14 | C15 | H15 | 46.4° | 60.0° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
