A1IRN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| S1 | O2 | doub | 1.42Å | 1.43Å | |
| S1 | N1 | sing | 1.66Å | 1.61Å | |
| S1 | C12 | sing | 1.76Å | 1.76Å | |
| N1 | C1 | sing | 1.46Å | 1.47Å | |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C2 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C8 | sing | 1.51Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.50Å | |
| C8 | C10 | sing | 1.53Å | 1.50Å | |
| C9 | C10 | sing | 1.53Å | 1.48Å | |
| C12 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C15 | C18 | sing | 1.51Å | 1.50Å | |
| N2 | C11 | trip | 1.14Å | 1.15Å | |
| C5 | C11 | sing | 1.43Å | 1.44Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C9 | H9B | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C10 | H10B | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H16C | sing | 1.09Å | 1.10Å | |
| C18 | H16B | sing | 1.09Å | 1.10Å | |
| C18 | H16A | sing | 1.09Å | 1.10Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | S1 | O2 | 119.3° | 123.1° |
| O1 | S1 | N1 | 106.0° | 106.4° |
| O1 | S1 | C12 | 108.1° | 106.4° |
| O2 | S1 | N1 | 107.1° | 106.4° |
| O2 | S1 | C12 | 107.8° | 106.4° |
| N1 | S1 | C12 | 108.2° | 107.2° |
| S1 | N1 | C1 | 119.2° | 120.0° |
| S1 | N1 | H1 | 107.0° | 120.0° |
| S1 | C12 | C13 | 120.1° | 120.0° |
| S1 | C12 | C17 | 119.3° | 120.0° |
| N1 | C1 | C2 | 112.9° | 109.5° |
| N1 | C1 | H1A | 108.6° | 109.4° |
| N1 | C1 | H1B | 108.6° | 109.5° |
| C1 | N1 | H1 | 107.0° | 120.0° |
| C1 | C2 | C3 | 121.0° | 119.9° |
| C1 | C2 | C7 | 120.5° | 119.8° |
| C2 | C1 | H1A | 108.6° | 109.5° |
| C2 | C1 | H1B | 108.6° | 109.5° |
| C2 | C3 | C4 | 120.8° | 120.2° |
| C3 | C2 | C7 | 118.5° | 120.3° |
| C2 | C3 | H3 | 119.6° | 119.9° |
| C3 | C4 | C5 | 120.6° | 119.8° |
| C4 | C3 | H3 | 119.6° | 119.9° |
| C3 | C4 | H4 | 119.7° | 120.1° |
| C4 | C5 | C6 | 119.4° | 119.7° |
| C4 | C5 | C11 | 120.5° | 120.1° |
| C5 | C4 | H4 | 119.7° | 120.0° |
| C5 | C6 | C7 | 118.7° | 119.9° |
| C5 | C6 | C8 | 120.0° | 120.1° |
| C6 | C5 | C11 | 120.1° | 120.2° |
| C2 | C7 | C6 | 122.0° | 120.1° |
| C2 | C7 | H7 | 119.0° | 120.0° |
| C7 | C6 | C8 | 121.0° | 120.1° |
| C6 | C7 | H7 | 119.0° | 119.9° |
| C6 | C8 | C9 | 120.1° | 117.5° |
| C6 | C8 | C10 | 119.9° | 117.5° |
| C6 | C8 | H8 | 115.1° | 115.5° |
| C9 | C8 | C10 | 59.2° | 60.0° |
| C8 | C9 | C10 | 60.4° | 60.0° |
| C9 | C8 | H8 | 115.6° | 117.5° |
| C8 | C9 | H9A | 119.9° | 117.5° |
| C8 | C9 | H9B | 119.9° | 117.5° |
| C8 | C10 | C9 | 60.4° | 60.0° |
| C10 | C8 | H8 | 115.6° | 117.5° |
| C8 | C10 | H10A | 120.0° | 117.5° |
| C8 | C10 | H10B | 119.9° | 117.5° |
| C10 | C9 | H9A | 119.9° | 117.5° |
| C10 | C9 | H9B | 119.9° | 117.5° |
| C9 | C10 | H10A | 119.9° | 117.5° |
| C9 | C10 | H10B | 119.9° | 117.5° |
| C12 | C13 | C14 | 119.3° | 120.0° |
| C13 | C12 | C17 | 120.6° | 120.0° |
| C12 | C13 | H13 | 120.4° | 120.0° |
| C13 | C14 | C15 | 121.1° | 120.0° |
| C14 | C13 | H13 | 120.3° | 120.0° |
| C13 | C14 | H14 | 119.4° | 120.0° |
| C14 | C15 | C16 | 118.5° | 120.0° |
| C14 | C15 | C18 | 120.8° | 120.0° |
| C15 | C14 | H14 | 119.5° | 120.0° |
| C15 | C16 | C17 | 121.3° | 120.0° |
| C16 | C15 | C18 | 120.8° | 120.0° |
| C15 | C16 | H16 | 119.3° | 120.0° |
| C12 | C17 | C16 | 119.2° | 120.0° |
| C12 | C17 | H17 | 120.4° | 120.0° |
| C17 | C16 | H16 | 119.4° | 120.0° |
| C16 | C17 | H17 | 120.4° | 119.9° |
| C15 | C18 | H16C | 109.5° | 109.5° |
| C15 | C18 | H16B | 109.4° | 109.5° |
| C15 | C18 | H16A | 109.5° | 109.5° |
| N2 | C11 | C5 | 178.1° | 179.9° |
| H1A | C1 | H1B | 109.5° | 109.4° |
| H9A | C9 | H9B | 109.5° | 115.6° |
| H10A | C10 | H10B | 109.5° | 115.5° |
| H16C | C18 | H16B | 109.5° | 109.5° |
| H16C | C18 | H16A | 109.4° | 109.5° |
| H16B | C18 | H16A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | S1 | O2 | N1 | 120.2° | 122.9° |
| O1 | S1 | O2 | C12 | 123.7° | 123.0° |
| O1 | S1 | N1 | C12 | 115.7° | 113.5° |
| O1 | S1 | N1 | C1 | 34.8° | 48.6° |
| O1 | S1 | C12 | C13 | 155.9° | 156.5° |
| O1 | S1 | C12 | C17 | 23.4° | 23.3° |
| O1 | S1 | N1 | H1 | 156.2° | 131.4° |
| O2 | S1 | N1 | C12 | 115.9° | 113.6° |
| O2 | S1 | N1 | C1 | 163.2° | 178.5° |
| O2 | S1 | C12 | C13 | 73.8° | 23.5° |
| O2 | S1 | C12 | C17 | 106.9° | 156.2° |
| O2 | S1 | N1 | H1 | 75.5° | 1.4° |
| S1 | N1 | C1 | H1 | 121.4° | 180.0° |
| S1 | N1 | C1 | C2 | 87.2° | 165.0° |
| N1 | S1 | C12 | C13 | 41.6° | 90.0° |
| N1 | S1 | C12 | C17 | 137.7° | 90.3° |
| S1 | N1 | C1 | H1A | 152.3° | 45.0° |
| S1 | N1 | C1 | H1B | 33.3° | 74.9° |
| C12 | S1 | N1 | C1 | 80.9° | 65.0° |
| S1 | C12 | C13 | C17 | 179.3° | 179.7° |
| S1 | C12 | C13 | C14 | 178.6° | 179.8° |
| S1 | C12 | C17 | C16 | 178.0° | 179.6° |
| S1 | C12 | C13 | H13 | 1.4° | 0.3° |
| S1 | C12 | C17 | H17 | 2.0° | 0.3° |
| C12 | S1 | N1 | H1 | 40.4° | 115.0° |
| N1 | C1 | C2 | H1A | 120.5° | 120.0° |
| N1 | C1 | C2 | H1B | 120.5° | 120.1° |
| N1 | C1 | C2 | C3 | 63.0° | 90.0° |
| N1 | C1 | C2 | C7 | 116.2° | 90.2° |
| N1 | C1 | H1A | H1B | 118.4° | 120.0° |
| C1 | C2 | C3 | C7 | 179.3° | 179.7° |
| C1 | C2 | C3 | C4 | 179.7° | 180.0° |
| C1 | C2 | C7 | C6 | 177.7° | 180.0° |
| C2 | C1 | H1A | H1B | 118.4° | 120.0° |
| C1 | C2 | C3 | H3 | 0.3° | 0.0° |
| C1 | C2 | C7 | H7 | 2.3° | 0.1° |
| C2 | C1 | N1 | H1 | 34.2° | 15.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.0° | 0.0° |
| C3 | C2 | C7 | C6 | 1.6° | 0.2° |
| C3 | C2 | C1 | H1A | 57.5° | 150.0° |
| C3 | C2 | C1 | H1B | 176.5° | 30.0° |
| C2 | C3 | C4 | H4 | 179.0° | 180.0° |
| C3 | C2 | C7 | H7 | 178.4° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.4° | 0.3° |
| C4 | C3 | C2 | C7 | 0.4° | 0.3° |
| C3 | C4 | C5 | C11 | 179.1° | 180.0° |
| C4 | C5 | C6 | C11 | 179.5° | 179.8° |
| C4 | C5 | C6 | C7 | 2.4° | 0.3° |
| C4 | C5 | C6 | C8 | 170.7° | 179.8° |
| C4 | C5 | C11 | N2 | 21.4° | 102.6° |
| C5 | C4 | C3 | H3 | 179.0° | 180.0° |
| C5 | C6 | C7 | C2 | 3.0° | 0.1° |
| C5 | C6 | C7 | C8 | 172.9° | 179.9° |
| C5 | C6 | C8 | C9 | 92.8° | 120.0° |
| C5 | C6 | C8 | C10 | 162.3° | 171.3° |
| C6 | C5 | C11 | N2 | 158.2° | 77.2° |
| C6 | C5 | C4 | H4 | 179.6° | 179.8° |
| C5 | C6 | C7 | H7 | 177.0° | 180.0° |
| C5 | C6 | C8 | H8 | 52.6° | 25.6° |
| C2 | C7 | C6 | H7 | 180.0° | 179.9° |
| C2 | C7 | C6 | C8 | 170.0° | 180.0° |
| C7 | C2 | C1 | H1A | 123.2° | 29.7° |
| C7 | C2 | C1 | H1B | 4.3° | 149.7° |
| C7 | C2 | C3 | H3 | 179.6° | 179.7° |
| C7 | C6 | C8 | C9 | 94.3° | 60.1° |
| C7 | C6 | C8 | C10 | 24.8° | 8.6° |
| C7 | C6 | C5 | C11 | 177.2° | 179.9° |
| C7 | C6 | C8 | H8 | 120.2° | 154.3° |
| C6 | C8 | C9 | C10 | 109.0° | 107.5° |
| C6 | C8 | C9 | H8 | 145.3° | 144.9° |
| C6 | C8 | C10 | H8 | 144.9° | 145.1° |
| C8 | C6 | C5 | C11 | 9.8° | 0.0° |
| C8 | C6 | C7 | H7 | 10.0° | 0.1° |
| C6 | C8 | C9 | H9A | 141.4° | 145.0° |
| C6 | C8 | C9 | H9B | 0.6° | 0.0° |
| C6 | C8 | C10 | H10A | 0.2° | 0.0° |
| C6 | C8 | C10 | H10B | 141.1° | 145.1° |
| C9 | C8 | C10 | H8 | 105.8° | 107.4° |
| C8 | C9 | C10 | H9A | 109.6° | 107.4° |
| C8 | C9 | C10 | H9B | 109.6° | 107.5° |
| C8 | C9 | H9A | H9B | 144.5° | 145.7° |
| C9 | C8 | C10 | H10A | 109.6° | 107.5° |
| C9 | C8 | C10 | H10B | 109.6° | 107.4° |
| C8 | C10 | H10A | H10B | 144.5° | 145.7° |
| C10 | C9 | H9A | H9B | 144.5° | 145.8° |
| C9 | C10 | H10A | H10B | 144.5° | 145.6° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.2° | 0.1° |
| C13 | C12 | C17 | C16 | 1.3° | 0.1° |
| C12 | C13 | C14 | H14 | 179.8° | 180.0° |
| C13 | C12 | C17 | H17 | 178.7° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 0.3° | 0.0° |
| C14 | C13 | C12 | C17 | 0.6° | 0.0° |
| C13 | C14 | C15 | C18 | 178.8° | 180.0° |
| C14 | C15 | C16 | C18 | 178.5° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.1° |
| C15 | C14 | C13 | H13 | 179.9° | 180.0° |
| C14 | C15 | C16 | H16 | 179.7° | 179.9° |
| C14 | C15 | C18 | H16C | 90.8° | 90.0° |
| C14 | C15 | C18 | H16B | 149.2° | 150.0° |
| C14 | C15 | C18 | H16A | 29.2° | 30.0° |
| C15 | C16 | C17 | C12 | 1.1° | 0.2° |
| C15 | C16 | C17 | H16 | 180.0° | 179.8° |
| C16 | C15 | C14 | H14 | 179.6° | 180.0° |
| C15 | C16 | C17 | H17 | 178.9° | 179.9° |
| C16 | C15 | C18 | H16C | 90.8° | 90.0° |
| C16 | C15 | C18 | H16B | 29.2° | 30.0° |
| C16 | C15 | C18 | H16A | 149.2° | 150.0° |
| C12 | C17 | C16 | H17 | 180.0° | 179.9° |
| C17 | C12 | C13 | H13 | 179.3° | 179.9° |
| C12 | C17 | C16 | H16 | 178.9° | 179.9° |
| C17 | C16 | C15 | C18 | 178.2° | 179.8° |
| C18 | C15 | C14 | H14 | 1.2° | 0.1° |
| C18 | C15 | C16 | H16 | 1.8° | 0.1° |
| C15 | C18 | H16C | H16B | 120.0° | 120.0° |
| C15 | C18 | H16C | H16A | 120.0° | 120.0° |
| C15 | C18 | H16B | H16A | 120.0° | 120.0° |
| C11 | C5 | C4 | H4 | 0.9° | 0.0° |
| H1A | C1 | N1 | H1 | 86.4° | 135.0° |
| H1B | C1 | N1 | H1 | 154.7° | 105.0° |
| H3 | C3 | C4 | H4 | 1.0° | 0.0° |
| H8 | C8 | C9 | H9A | 3.8° | 0.0° |
| H8 | C8 | C9 | H9B | 144.7° | 145.0° |
| H8 | C8 | C10 | H10A | 144.7° | 145.0° |
| H8 | C8 | C10 | H10B | 3.8° | 0.0° |
| H9A | C9 | C10 | H10A | 140.8° | 145.0° |
| H9A | C9 | C10 | H10B | 0.0° | 0.1° |
| H9B | C9 | C10 | H10A | 0.1° | 0.1° |
| H9B | C9 | C10 | H10B | 140.9° | 145.0° |
| H13 | C13 | C14 | H14 | 0.2° | 0.1° |
| H16 | C16 | C17 | H17 | 1.1° | 0.1° |
| H16C | C18 | H16B | H16A | 120.0° | 120.0° |
