OIR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O19 | C18 | doub | 1.21Å | 1.22Å | |
| C18 | C20 | sing | 1.51Å | 1.49Å | |
| C18 | N9 | sing | 1.35Å | 1.33Å | |
| C20 | C21 | sing | 1.53Å | 1.52Å | |
| C20 | S26 | sing | 1.81Å | 1.80Å | |
| C20 | H20 | sing | 1.09Å | 1.11Å | |
| C21 | C23 | sing | 1.51Å | 1.51Å | |
| C21 | H211 | sing | 1.09Å | 1.11Å | |
| C21 | H212 | sing | 1.09Å | 1.11Å | |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C23 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.10Å | |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | H25 | sing | 1.08Å | 1.10Å | |
| C26 | C27 | sing | 1.38Å | 1.39Å | Aromatic |
| C26 | H1 | sing | 1.08Å | 1.10Å | |
| C27 | C28 | doub | 1.38Å | 1.39Å | Aromatic |
| C27 | H27 | sing | 1.08Å | 1.10Å | |
| C28 | H28 | sing | 1.08Å | 1.10Å | |
| S26 | H26 | sing | 1.35Å | 0.95Å | |
| N9 | C2 | sing | 1.47Å | 1.46Å | |
| N9 | HN9 | sing | 0.97Å | 1.02Å | |
| C2 | C11 | sing | 1.51Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | H2 | sing | 1.09Å | 1.11Å | |
| C11 | O12 | doub | 1.21Å | 1.21Å | |
| C11 | N13 | sing | 1.35Å | 1.33Å | |
| N13 | C14 | sing | 1.46Å | 1.46Å | |
| N13 | H13 | sing | 0.97Å | 1.02Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C14 | C19 | sing | 1.53Å | 1.53Å | |
| C14 | H14 | sing | 1.09Å | 1.11Å | |
| C15 | O16 | sing | 1.34Å | 1.22Å | |
| C15 | O17 | doub | 1.21Å | 1.23Å | |
| O16 | H16 | sing | 0.97Å | 0.95Å | |
| C19 | H191 | sing | 1.09Å | 1.11Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| C19 | H193 | sing | 1.09Å | 1.11Å | |
| C1 | C3 | sing | 1.51Å | 1.51Å | |
| C1 | H11 | sing | 1.09Å | 1.11Å | |
| C1 | H12 | sing | 1.09Å | 1.12Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.10Å | |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O19 | C18 | C20 | 118.5° | 120.0° |
| O19 | C18 | N9 | 121.9° | 120.0° |
| C20 | C18 | N9 | 119.5° | 120.0° |
| C18 | C20 | C21 | 112.3° | 109.5° |
| C18 | C20 | S26 | 105.7° | 109.5° |
| C18 | C20 | H20 | 110.7° | 109.4° |
| C18 | N9 | C2 | 114.1° | 120.0° |
| C18 | N9 | HN9 | 118.8° | 120.1° |
| C21 | C20 | S26 | 111.1° | 109.5° |
| C21 | C20 | H20 | 105.3° | 109.5° |
| C20 | C21 | C23 | 107.5° | 109.4° |
| C20 | C21 | H211 | 112.9° | 109.5° |
| C20 | C21 | H212 | 112.9° | 109.4° |
| S26 | C20 | H20 | 111.9° | 109.5° |
| C20 | S26 | H26 | 105.7° | 100.0° |
| C23 | C21 | H211 | 112.9° | 109.5° |
| C23 | C21 | H212 | 112.9° | 109.5° |
| C21 | C23 | C24 | 120.6° | 120.0° |
| C21 | C23 | C28 | 119.5° | 120.0° |
| H211 | C21 | H212 | 97.5° | 109.5° |
| C24 | C23 | C28 | 119.9° | 120.0° |
| C23 | C24 | C25 | 120.0° | 120.0° |
| C23 | C24 | H24 | 120.0° | 120.0° |
| C23 | C28 | C27 | 120.1° | 120.0° |
| C23 | C28 | H28 | 119.9° | 120.0° |
| C25 | C24 | H24 | 120.0° | 120.0° |
| C24 | C25 | C26 | 120.1° | 120.0° |
| C24 | C25 | H25 | 119.9° | 120.0° |
| C26 | C25 | H25 | 120.0° | 120.0° |
| C25 | C26 | C27 | 119.9° | 120.0° |
| C25 | C26 | H1 | 120.2° | 120.0° |
| C27 | C26 | H1 | 119.9° | 120.0° |
| C26 | C27 | C28 | 120.0° | 120.0° |
| C26 | C27 | H27 | 119.9° | 120.0° |
| C28 | C27 | H27 | 120.1° | 120.0° |
| C27 | C28 | H28 | 120.0° | 120.0° |
| C2 | N9 | HN9 | 127.1° | 119.9° |
| N9 | C2 | C11 | 110.8° | 109.4° |
| N9 | C2 | C1 | 110.2° | 109.5° |
| N9 | C2 | H2 | 108.7° | 109.4° |
| C11 | C2 | C1 | 111.3° | 109.5° |
| C11 | C2 | H2 | 107.5° | 109.5° |
| C2 | C11 | O12 | 119.4° | 120.0° |
| C2 | C11 | N13 | 117.8° | 120.0° |
| C1 | C2 | H2 | 108.2° | 109.5° |
| C2 | C1 | C3 | 105.5° | 109.4° |
| C2 | C1 | H11 | 113.7° | 109.5° |
| C2 | C1 | H12 | 113.7° | 109.5° |
| O12 | C11 | N13 | 122.8° | 120.0° |
| C11 | N13 | C14 | 121.4° | 120.0° |
| C11 | N13 | H13 | 114.6° | 120.0° |
| C14 | N13 | H13 | 124.1° | 120.0° |
| N13 | C14 | C15 | 110.8° | 109.5° |
| N13 | C14 | C19 | 109.6° | 109.5° |
| N13 | C14 | H14 | 108.5° | 109.5° |
| C15 | C14 | C19 | 109.5° | 109.5° |
| C15 | C14 | H14 | 108.6° | 109.5° |
| C14 | C15 | O16 | 118.8° | 120.0° |
| C14 | C15 | O17 | 121.2° | 120.0° |
| C19 | C14 | H14 | 109.8° | 109.5° |
| C14 | C19 | H191 | 112.1° | 109.5° |
| C14 | C19 | H192 | 109.6° | 109.4° |
| C14 | C19 | H193 | 112.2° | 109.5° |
| O16 | C15 | O17 | 120.0° | 120.0° |
| C15 | O16 | H16 | 118.8° | 120.0° |
| H191 | C19 | H192 | 112.2° | 109.4° |
| H191 | C19 | H193 | 98.3° | 109.5° |
| H192 | C19 | H193 | 112.1° | 109.5° |
| C3 | C1 | H11 | 113.7° | 109.5° |
| C3 | C1 | H12 | 113.7° | 109.5° |
| C1 | C3 | C4 | 120.9° | 120.0° |
| C1 | C3 | C8 | 119.6° | 120.0° |
| H11 | C1 | H12 | 96.8° | 109.5° |
| C4 | C3 | C8 | 119.5° | 120.0° |
| C3 | C4 | C5 | 120.2° | 120.0° |
| C3 | C4 | H4 | 119.9° | 120.0° |
| C3 | C8 | C7 | 120.2° | 120.0° |
| C3 | C8 | H8 | 120.0° | 119.9° |
| C5 | C4 | H4 | 119.8° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C4 | C5 | H5 | 120.1° | 120.0° |
| C6 | C5 | H5 | 119.9° | 120.0° |
| C5 | C6 | C7 | 119.8° | 120.0° |
| C5 | C6 | H6 | 120.3° | 119.9° |
| C7 | C6 | H6 | 119.9° | 120.0° |
| C6 | C7 | C8 | 120.3° | 120.0° |
| C6 | C7 | H7 | 119.8° | 120.0° |
| C8 | C7 | H7 | 120.0° | 120.0° |
| C7 | C8 | H8 | 119.8° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O19 | C18 | C20 | N9 | 178.2° | 180.0° |
| O19 | C18 | C20 | C21 | 154.3° | 30.0° |
| O19 | C18 | C20 | S26 | 84.5° | 90.0° |
| O19 | C18 | C20 | H20 | 36.9° | 150.0° |
| O19 | C18 | N9 | C2 | 2.6° | 0.0° |
| O19 | C18 | N9 | HN9 | 177.4° | 180.0° |
| C18 | C20 | C21 | S26 | 118.1° | 120.0° |
| C18 | C20 | C21 | H20 | 120.6° | 120.0° |
| C18 | C20 | S26 | H20 | 120.6° | 120.0° |
| C18 | C20 | C21 | C23 | 104.1° | 175.0° |
| C18 | C20 | C21 | H211 | 130.6° | 55.0° |
| C18 | C20 | C21 | H212 | 21.1° | 65.0° |
| C18 | C20 | S26 | H26 | 180.0° | 60.0° |
| C20 | C18 | N9 | C2 | 179.2° | 180.0° |
| C20 | C18 | N9 | HN9 | 0.8° | 0.1° |
| N9 | C18 | C20 | C21 | 27.5° | 150.0° |
| N9 | C18 | C20 | S26 | 93.8° | 90.0° |
| N9 | C18 | C20 | H20 | 144.9° | 30.0° |
| C18 | N9 | C2 | HN9 | 180.0° | 179.9° |
| C18 | N9 | C2 | C11 | 74.1° | 85.0° |
| C18 | N9 | C2 | C1 | 162.2° | 155.0° |
| C18 | N9 | C2 | H2 | 43.9° | 34.9° |
| C21 | C20 | S26 | H20 | 117.4° | 120.0° |
| C20 | C21 | C23 | H211 | 125.3° | 120.0° |
| C20 | C21 | C23 | H212 | 125.3° | 119.9° |
| C20 | C21 | H211 | H212 | 118.9° | 120.0° |
| C20 | C21 | C23 | C24 | 169.0° | 90.0° |
| C20 | C21 | C23 | C28 | 10.6° | 90.3° |
| C21 | C20 | S26 | H26 | 58.0° | 60.0° |
| S26 | C20 | C21 | C23 | 137.8° | 65.0° |
| S26 | C20 | C21 | H211 | 12.5° | 175.0° |
| S26 | C20 | C21 | H212 | 96.9° | 55.0° |
| H20 | C20 | C21 | C23 | 16.5° | 55.0° |
| H20 | C20 | C21 | H211 | 108.8° | 65.0° |
| H20 | C20 | C21 | H212 | 141.7° | 175.0° |
| H20 | C20 | S26 | H26 | 59.4° | 180.0° |
| C23 | C21 | H211 | H212 | 118.9° | 120.1° |
| C21 | C23 | C24 | C28 | 179.7° | 179.7° |
| C21 | C23 | C24 | C25 | 179.6° | 180.0° |
| C21 | C23 | C24 | H24 | 0.4° | 0.0° |
| C21 | C23 | C28 | C27 | 179.7° | 179.8° |
| C21 | C23 | C28 | H28 | 0.3° | 0.2° |
| H211 | C21 | C23 | C24 | 65.7° | 30.0° |
| H211 | C21 | C23 | C28 | 114.6° | 149.8° |
| H212 | C21 | C23 | C24 | 43.8° | 150.0° |
| H212 | C21 | C23 | C28 | 135.9° | 29.7° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | C26 | 0.1° | 0.1° |
| C23 | C24 | C25 | H25 | 179.9° | 180.0° |
| C24 | C23 | C28 | C27 | 0.1° | 0.5° |
| C24 | C23 | C28 | H28 | 179.9° | 180.0° |
| C28 | C23 | C24 | C25 | 0.1° | 0.3° |
| C28 | C23 | C24 | H24 | 179.9° | 179.8° |
| C23 | C28 | C27 | C26 | 0.2° | 0.5° |
| C23 | C28 | C27 | H28 | 180.0° | 179.6° |
| C23 | C28 | C27 | H27 | 179.8° | 179.8° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.0° | 0.1° |
| C24 | C25 | C26 | H1 | 180.0° | 179.9° |
| H24 | C24 | C25 | C26 | 179.9° | 180.0° |
| H24 | C24 | C25 | H25 | 0.1° | 0.0° |
| C25 | C26 | C27 | H1 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.2° | 0.3° |
| C25 | C26 | C27 | H27 | 179.8° | 180.0° |
| H25 | C25 | C26 | C27 | 180.0° | 180.0° |
| H25 | C25 | C26 | H1 | 0.1° | 0.1° |
| C26 | C27 | C28 | H27 | 180.0° | 179.8° |
| C26 | C27 | C28 | H28 | 179.8° | 180.0° |
| H1 | C26 | C27 | C28 | 179.8° | 179.9° |
| H1 | C26 | C27 | H27 | 0.2° | 0.1° |
| H27 | C27 | C28 | H28 | 0.2° | 0.2° |
| N9 | C2 | C11 | C1 | 123.0° | 120.0° |
| N9 | C2 | C11 | H2 | 118.6° | 119.9° |
| N9 | C2 | C1 | H2 | 118.7° | 120.0° |
| N9 | C2 | C11 | O12 | 131.3° | 0.0° |
| N9 | C2 | C11 | N13 | 47.9° | 180.0° |
| N9 | C2 | C1 | C3 | 167.0° | 65.0° |
| N9 | C2 | C1 | H11 | 67.7° | 55.0° |
| N9 | C2 | C1 | H12 | 41.8° | 175.0° |
| HN9 | N9 | C2 | C11 | 105.9° | 95.1° |
| HN9 | N9 | C2 | C1 | 17.8° | 24.9° |
| HN9 | N9 | C2 | H2 | 136.2° | 145.0° |
| C11 | C2 | C1 | H2 | 117.9° | 120.0° |
| C2 | C11 | O12 | N13 | 179.2° | 180.0° |
| C2 | C11 | N13 | C14 | 170.6° | 180.0° |
| C2 | C11 | N13 | H13 | 9.4° | 0.0° |
| C11 | C2 | C1 | C3 | 69.6° | 175.0° |
| C11 | C2 | C1 | H11 | 55.6° | 65.0° |
| C11 | C2 | C1 | H12 | 165.1° | 55.1° |
| C1 | C2 | C11 | O12 | 105.7° | 120.0° |
| C1 | C2 | C11 | N13 | 75.1° | 60.0° |
| C2 | C1 | C3 | H11 | 125.3° | 120.0° |
| C2 | C1 | C3 | H12 | 125.2° | 120.0° |
| C2 | C1 | H11 | H12 | 119.6° | 120.0° |
| C2 | C1 | C3 | C4 | 119.3° | 90.0° |
| C2 | C1 | C3 | C8 | 59.6° | 90.3° |
| H2 | C2 | C11 | O12 | 12.7° | 120.0° |
| H2 | C2 | C11 | N13 | 166.5° | 60.1° |
| H2 | C2 | C1 | C3 | 48.3° | 55.0° |
| H2 | C2 | C1 | H11 | 173.6° | 175.0° |
| H2 | C2 | C1 | H12 | 76.9° | 64.9° |
| O12 | C11 | N13 | C14 | 10.3° | 0.0° |
| O12 | C11 | N13 | H13 | 169.8° | 180.0° |
| C11 | N13 | C14 | H13 | 180.0° | 179.9° |
| C11 | N13 | C14 | C15 | 141.8° | 155.0° |
| C11 | N13 | C14 | C19 | 97.2° | 85.0° |
| C11 | N13 | C14 | H14 | 22.6° | 35.0° |
| N13 | C14 | C15 | C19 | 121.1° | 120.0° |
| N13 | C14 | C15 | H14 | 119.1° | 120.0° |
| N13 | C14 | C19 | H14 | 119.1° | 120.0° |
| N13 | C14 | C15 | O16 | 21.5° | 180.0° |
| N13 | C14 | C15 | O17 | 158.0° | 0.0° |
| N13 | C14 | C19 | H191 | 54.7° | 60.0° |
| N13 | C14 | C19 | H192 | 180.0° | 180.0° |
| N13 | C14 | C19 | H193 | 54.7° | 60.0° |
| H13 | N13 | C14 | C15 | 38.2° | 25.0° |
| H13 | N13 | C14 | C19 | 82.8° | 95.0° |
| H13 | N13 | C14 | H14 | 157.4° | 145.0° |
| C15 | C14 | C19 | H14 | 119.2° | 120.0° |
| C14 | C15 | O16 | O17 | 179.6° | 179.9° |
| C14 | C15 | O16 | H16 | 180.0° | 180.0° |
| C15 | C14 | C19 | H191 | 67.0° | 59.9° |
| C15 | C14 | C19 | H192 | 58.3° | 60.0° |
| C15 | C14 | C19 | H193 | 176.5° | 180.0° |
| C19 | C14 | C15 | O16 | 99.5° | 60.0° |
| C19 | C14 | C15 | O17 | 80.9° | 120.0° |
| C14 | C19 | H191 | H192 | 123.9° | 119.9° |
| C14 | C19 | H191 | H193 | 118.1° | 120.0° |
| C14 | C19 | H192 | H193 | 125.3° | 120.0° |
| H14 | C14 | C15 | O16 | 140.6° | 60.0° |
| H14 | C14 | C15 | O17 | 39.0° | 120.0° |
| H14 | C14 | C19 | H191 | 173.8° | 179.9° |
| H14 | C14 | C19 | H192 | 60.9° | 60.0° |
| H14 | C14 | C19 | H193 | 64.3° | 60.0° |
| O17 | C15 | O16 | H16 | 0.4° | 0.1° |
| H191 | C19 | H192 | H193 | 109.4° | 120.1° |
| C3 | C1 | H11 | H12 | 119.6° | 120.0° |
| C1 | C3 | C4 | C8 | 178.9° | 179.7° |
| C1 | C3 | C4 | C5 | 179.5° | 180.0° |
| C1 | C3 | C4 | H4 | 0.6° | 0.1° |
| C1 | C3 | C8 | C7 | 179.2° | 179.8° |
| C1 | C3 | C8 | H8 | 0.8° | 0.2° |
| H11 | C1 | C3 | C4 | 6.0° | 29.9° |
| H11 | C1 | C3 | C8 | 175.1° | 149.7° |
| H12 | C1 | C3 | C4 | 115.4° | 150.0° |
| H12 | C1 | C3 | C8 | 65.7° | 29.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.6° | 0.1° |
| C3 | C4 | C5 | H5 | 179.4° | 179.9° |
| C4 | C3 | C8 | C7 | 0.2° | 0.5° |
| C4 | C3 | C8 | H8 | 179.8° | 179.9° |
| C8 | C3 | C4 | C5 | 0.5° | 0.3° |
| C8 | C3 | C4 | H4 | 179.5° | 179.8° |
| C3 | C8 | C7 | C6 | 0.0° | 0.5° |
| C3 | C8 | C7 | H8 | 180.0° | 179.6° |
| C3 | C8 | C7 | H7 | 180.0° | 179.7° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.0° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| H4 | C4 | C5 | C6 | 179.4° | 180.0° |
| H4 | C4 | C5 | H5 | 0.6° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.2° |
| C5 | C6 | C7 | H7 | 179.9° | 180.0° |
| H5 | C5 | C6 | C7 | 179.6° | 180.0° |
| H5 | C5 | C6 | H6 | 0.4° | 0.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.8° |
| C6 | C7 | C8 | H8 | 180.0° | 180.0° |
| H6 | C6 | C7 | C8 | 180.0° | 179.8° |
| H6 | C6 | C7 | H7 | 0.1° | 0.0° |
| H7 | C7 | C8 | H8 | 0.0° | 0.2° |
