PRD_001083
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C1 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C3 | N4 | sing | 1.47Å | 1.45Å | |
| C3 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | N6 | sing | 1.35Å | 1.33Å | |
| C5 | O7 | doub | 1.21Å | 1.23Å | |
| N6 | C13 | sing | 1.47Å | 1.46Å | |
| N6 | C21 | sing | 1.47Å | 1.47Å | |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C13 | C19 | sing | 1.54Å | 1.53Å | |
| C14 | O15 | doub | 1.21Å | 1.23Å | |
| C14 | N16 | sing | 1.35Å | 1.33Å | |
| N16 | C17 | sing | 1.46Å | 1.47Å | |
| C17 | C18 | sing | 1.51Å | 1.52Å | |
| C18 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C18 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.55Å | 1.52Å | |
| C20 | C21 | sing | 1.55Å | 1.52Å | |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | N24 | doub | 1.32Å | 1.34Å | Aromatic |
| N24 | C25 | sing | 1.47Å | 1.47Å | |
| N24 | C26 | sing | 1.32Å | 1.34Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| N4 | HN4 | sing | 1.01Å | 1.00Å | |
| N4 | HN4A | sing | 1.01Å | 1.00Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| N16 | HN16 | sing | 0.97Å | 1.00Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.09Å | 1.10Å | |
| C25 | H25A | sing | 1.09Å | 1.10Å | |
| C25 | H25B | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C8 | 119.2° | 120.0° |
| C2 | C1 | C12 | 121.3° | 120.0° |
| C1 | C2 | C3 | 111.4° | 109.5° |
| C1 | C2 | H2 | 108.8° | 109.5° |
| C1 | C2 | H2A | 108.8° | 109.5° |
| C8 | C1 | C12 | 119.5° | 120.0° |
| C1 | C8 | C9 | 120.8° | 120.0° |
| C1 | C8 | H8 | 119.6° | 120.0° |
| C1 | C12 | C11 | 119.6° | 120.0° |
| C1 | C12 | H12 | 120.2° | 120.0° |
| C2 | C3 | N4 | 107.5° | 109.5° |
| C2 | C3 | C5 | 112.8° | 109.5° |
| C3 | C2 | H2 | 108.8° | 109.5° |
| C3 | C2 | H2A | 108.8° | 109.5° |
| C2 | C3 | H3 | 108.3° | 109.4° |
| N4 | C3 | C5 | 108.8° | 109.5° |
| N4 | C3 | H3 | 112.4° | 109.5° |
| C3 | N4 | HN4 | 109.5° | 111.0° |
| C3 | N4 | HN4A | 109.5° | 111.0° |
| C3 | C5 | N6 | 117.8° | 120.0° |
| C3 | C5 | O7 | 121.0° | 120.0° |
| C5 | C3 | H3 | 107.1° | 109.4° |
| N6 | C5 | O7 | 121.2° | 120.0° |
| C5 | N6 | C13 | 119.5° | 125.7° |
| C5 | N6 | C21 | 127.4° | 125.6° |
| C13 | N6 | C21 | 113.1° | 108.7° |
| N6 | C13 | C14 | 111.3° | 109.9° |
| N6 | C13 | C19 | 104.1° | 107.3° |
| N6 | C13 | H13 | 112.0° | 109.9° |
| N6 | C21 | C20 | 103.7° | 104.7° |
| N6 | C21 | H21 | 111.5° | 110.4° |
| N6 | C21 | H21A | 111.4° | 110.4° |
| C8 | C9 | C10 | 119.8° | 120.0° |
| C9 | C8 | H8 | 119.6° | 120.0° |
| C8 | C9 | H9 | 120.1° | 120.0° |
| C9 | C10 | C11 | 119.6° | 120.0° |
| C10 | C9 | H9 | 120.1° | 120.0° |
| C9 | C10 | H10 | 120.2° | 120.0° |
| C10 | C11 | C12 | 120.6° | 120.0° |
| C11 | C10 | H10 | 120.2° | 120.0° |
| C10 | C11 | H11 | 119.7° | 120.0° |
| C12 | C11 | H11 | 119.7° | 120.0° |
| C11 | C12 | H12 | 120.2° | 120.0° |
| C14 | C13 | C19 | 110.0° | 109.9° |
| C13 | C14 | O15 | 120.5° | 120.0° |
| C13 | C14 | N16 | 117.4° | 120.0° |
| C14 | C13 | H13 | 106.3° | 109.9° |
| C13 | C19 | C20 | 105.5° | 102.9° |
| C19 | C13 | H13 | 113.3° | 110.0° |
| C13 | C19 | H19 | 110.8° | 110.7° |
| C13 | C19 | H19A | 110.8° | 110.7° |
| O15 | C14 | N16 | 122.1° | 120.0° |
| C14 | N16 | C17 | 123.1° | 119.9° |
| C14 | N16 | HN16 | 118.5° | 120.0° |
| N16 | C17 | C18 | 110.0° | 109.4° |
| C17 | N16 | HN16 | 118.4° | 120.0° |
| N16 | C17 | H17 | 109.3° | 109.5° |
| N16 | C17 | H17A | 109.3° | 109.5° |
| C17 | C18 | C22 | 121.1° | 120.8° |
| C17 | C18 | C27 | 120.3° | 120.8° |
| C18 | C17 | H17 | 109.3° | 109.5° |
| C18 | C17 | H17A | 109.3° | 109.5° |
| C22 | C18 | C27 | 118.6° | 118.4° |
| C18 | C22 | C23 | 119.3° | 119.2° |
| C18 | C22 | H22 | 120.4° | 120.4° |
| C18 | C27 | C26 | 119.9° | 119.2° |
| C18 | C27 | H27 | 120.0° | 120.4° |
| C19 | C20 | C21 | 105.0° | 101.5° |
| C20 | C19 | H19 | 110.8° | 110.7° |
| C20 | C19 | H19A | 110.8° | 110.7° |
| C19 | C20 | H20 | 111.0° | 111.0° |
| C19 | C20 | H20A | 111.0° | 111.0° |
| C21 | C20 | H20 | 111.0° | 111.2° |
| C21 | C20 | H20A | 111.0° | 110.9° |
| C20 | C21 | H21 | 111.5° | 110.4° |
| C20 | C21 | H21A | 111.5° | 110.3° |
| C22 | C23 | N24 | 121.0° | 120.8° |
| C23 | C22 | H22 | 120.4° | 120.4° |
| C22 | C23 | H23 | 119.5° | 119.6° |
| C23 | N24 | C25 | 119.6° | 119.2° |
| C23 | N24 | C26 | 120.6° | 121.7° |
| N24 | C23 | H23 | 119.5° | 119.6° |
| C25 | N24 | C26 | 119.7° | 119.1° |
| N24 | C25 | H25 | 109.5° | 109.4° |
| N24 | C25 | H25A | 109.4° | 109.5° |
| N24 | C25 | H25B | 109.4° | 109.4° |
| N24 | C26 | C27 | 120.6° | 120.8° |
| N24 | C26 | H26 | 119.7° | 119.6° |
| C27 | C26 | H26 | 119.7° | 119.6° |
| C26 | C27 | H27 | 120.1° | 120.5° |
| H2 | C2 | H2A | 110.1° | 109.5° |
| HN4 | N4 | HN4A | 109.4° | 111.0° |
| H17 | C17 | H17A | 109.7° | 109.5° |
| H19 | C19 | H19A | 108.1° | 110.8° |
| H20 | C20 | H20A | 108.0° | 110.9° |
| H21 | C21 | H21A | 107.4° | 110.4° |
| H25 | C25 | H25A | 109.5° | 109.5° |
| H25 | C25 | H25B | 109.5° | 109.5° |
| H25A | C25 | H25B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C8 | C12 | 179.9° | 179.7° |
| C1 | C2 | C3 | H2 | 120.0° | 120.0° |
| C1 | C2 | C3 | H2A | 120.0° | 120.0° |
| C1 | C2 | C3 | N4 | 169.1° | 65.0° |
| C1 | C2 | C3 | C5 | 71.0° | 174.9° |
| C2 | C1 | C8 | C9 | 179.2° | 180.0° |
| C2 | C1 | C12 | C11 | 179.9° | 179.8° |
| C1 | C2 | H2 | H2A | 119.2° | 120.0° |
| C1 | C2 | C3 | H3 | 47.4° | 55.0° |
| C2 | C1 | C8 | H8 | 0.8° | 0.0° |
| C2 | C1 | C12 | H12 | 0.1° | 0.0° |
| C8 | C1 | C2 | C3 | 119.1° | 90.0° |
| C1 | C8 | C9 | H8 | 180.0° | 180.0° |
| C1 | C8 | C9 | C10 | 0.9° | 0.0° |
| C8 | C1 | C12 | C11 | 0.1° | 0.5° |
| C8 | C1 | C2 | H2 | 120.9° | 150.0° |
| C8 | C1 | C2 | H2A | 0.9° | 30.0° |
| C1 | C8 | C9 | H9 | 179.1° | 179.9° |
| C8 | C1 | C12 | H12 | 180.0° | 179.7° |
| C12 | C1 | C2 | C3 | 60.8° | 90.3° |
| C12 | C1 | C8 | C9 | 0.7° | 0.3° |
| C1 | C12 | C11 | C10 | 0.3° | 0.4° |
| C1 | C12 | C11 | H12 | 180.0° | 179.8° |
| C12 | C1 | C2 | H2 | 59.2° | 29.7° |
| C12 | C1 | C2 | H2A | 179.2° | 149.7° |
| C12 | C1 | C8 | H8 | 179.3° | 179.7° |
| C1 | C12 | C11 | H11 | 179.7° | 179.7° |
| C2 | C3 | N4 | C5 | 122.5° | 120.0° |
| C2 | C3 | N4 | H3 | 119.1° | 120.0° |
| C2 | C3 | C5 | H3 | 119.1° | 119.9° |
| C2 | C3 | C5 | N6 | 111.0° | 80.0° |
| C2 | C3 | C5 | O7 | 69.6° | 100.0° |
| C3 | C2 | H2 | H2A | 119.2° | 120.0° |
| C2 | C3 | N4 | HN4 | 180.0° | 63.9° |
| C2 | C3 | N4 | HN4A | 60.0° | 60.0° |
| N4 | C3 | C5 | H3 | 121.7° | 120.0° |
| N4 | C3 | C5 | N6 | 129.7° | 160.0° |
| N4 | C3 | C5 | O7 | 49.6° | 20.0° |
| N4 | C3 | C2 | H2 | 49.1° | 55.0° |
| N4 | C3 | C2 | H2A | 70.9° | 175.0° |
| C3 | N4 | HN4 | HN4A | 120.0° | 123.9° |
| C3 | C5 | N6 | O7 | 179.4° | 180.0° |
| C3 | C5 | N6 | C13 | 179.0° | 180.0° |
| C3 | C5 | N6 | C21 | 0.2° | 0.3° |
| C5 | C3 | C2 | H2 | 169.0° | 65.0° |
| C5 | C3 | C2 | H2A | 49.0° | 55.0° |
| C5 | C3 | N4 | HN4 | 57.5° | 176.1° |
| C5 | C3 | N4 | HN4A | 177.5° | 60.0° |
| C5 | N6 | C13 | C21 | 179.3° | 179.7° |
| C5 | N6 | C13 | C14 | 56.1° | 59.6° |
| C5 | N6 | C13 | C19 | 174.5° | 179.0° |
| C5 | N6 | C21 | C20 | 167.3° | 155.8° |
| N6 | C5 | C3 | H3 | 8.0° | 40.0° |
| C5 | N6 | C13 | H13 | 62.7° | 61.5° |
| C5 | N6 | C21 | H21 | 47.2° | 85.3° |
| C5 | N6 | C21 | H21A | 72.7° | 37.1° |
| O7 | C5 | N6 | C13 | 0.3° | 0.0° |
| O7 | C5 | N6 | C21 | 179.6° | 179.6° |
| O7 | C5 | C3 | H3 | 171.3° | 140.1° |
| N6 | C13 | C14 | C19 | 114.8° | 117.8° |
| N6 | C13 | C14 | H13 | 122.2° | 121.0° |
| N6 | C13 | C19 | H13 | 121.9° | 119.5° |
| N6 | C13 | C14 | O15 | 41.9° | 0.0° |
| N6 | C13 | C14 | N16 | 137.3° | 180.0° |
| N6 | C13 | C19 | C20 | 21.2° | 22.2° |
| C13 | N6 | C21 | C20 | 13.5° | 24.4° |
| N6 | C13 | C19 | H19 | 98.8° | 140.5° |
| N6 | C13 | C19 | H19A | 141.2° | 96.1° |
| C13 | N6 | C21 | H21 | 133.5° | 94.4° |
| C13 | N6 | C21 | H21A | 106.5° | 143.1° |
| C21 | N6 | C13 | C14 | 123.2° | 120.7° |
| C21 | N6 | C13 | C19 | 4.8° | 1.3° |
| N6 | C21 | C20 | C19 | 26.2° | 37.3° |
| N6 | C21 | C20 | H21 | 120.0° | 118.9° |
| N6 | C21 | C20 | H21A | 120.0° | 118.8° |
| C21 | N6 | C13 | H13 | 117.9° | 118.2° |
| N6 | C21 | C20 | H20 | 146.2° | 80.9° |
| N6 | C21 | C20 | H20A | 93.8° | 155.3° |
| N6 | C21 | H21 | H21A | 122.3° | 122.4° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 0.5° | 0.1° |
| C8 | C9 | C10 | H10 | 179.5° | 180.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.1° | 0.1° |
| C10 | C9 | C8 | H8 | 179.1° | 180.0° |
| C9 | C10 | C11 | H11 | 179.9° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C11 | C10 | C9 | H9 | 179.5° | 180.0° |
| C10 | C11 | C12 | H12 | 179.6° | 179.8° |
| C12 | C11 | C10 | H10 | 179.9° | 179.8° |
| C14 | C13 | C19 | H13 | 118.8° | 121.1° |
| C13 | C14 | O15 | N16 | 179.2° | 180.0° |
| C13 | C14 | N16 | C17 | 179.9° | 180.0° |
| C14 | C13 | C19 | C20 | 140.6° | 97.2° |
| C13 | C14 | N16 | HN16 | 0.1° | 0.1° |
| C14 | C13 | C19 | H19 | 20.6° | 21.1° |
| C14 | C13 | C19 | H19A | 99.4° | 144.5° |
| C19 | C13 | C14 | O15 | 72.9° | 117.8° |
| C19 | C13 | C14 | N16 | 107.9° | 62.2° |
| C13 | C19 | C20 | H19 | 120.0° | 118.3° |
| C13 | C19 | C20 | H19A | 120.0° | 118.4° |
| C13 | C19 | C20 | C21 | 29.8° | 35.7° |
| C13 | C19 | H19 | H19A | 121.6° | 123.3° |
| C13 | C19 | C20 | H20 | 149.8° | 82.6° |
| C13 | C19 | C20 | H20A | 90.2° | 153.6° |
| O15 | C14 | N16 | C17 | 0.7° | 0.0° |
| O15 | C14 | C13 | H13 | 164.1° | 121.1° |
| O15 | C14 | N16 | HN16 | 179.3° | 180.0° |
| C14 | N16 | C17 | HN16 | 180.0° | 179.9° |
| C14 | N16 | C17 | C18 | 98.6° | 180.0° |
| N16 | C14 | C13 | H13 | 15.1° | 58.9° |
| C14 | N16 | C17 | H17 | 141.4° | 60.0° |
| C14 | N16 | C17 | H17A | 21.4° | 60.1° |
| N16 | C17 | C18 | H17 | 120.0° | 120.0° |
| N16 | C17 | C18 | H17A | 120.0° | 119.9° |
| N16 | C17 | C18 | C22 | 86.8° | 90.0° |
| N16 | C17 | C18 | C27 | 91.9° | 90.2° |
| N16 | C17 | H17 | H17A | 119.7° | 120.0° |
| C17 | C18 | C22 | C27 | 178.7° | 179.8° |
| C17 | C18 | C22 | C23 | 179.7° | 180.0° |
| C17 | C18 | C27 | C26 | 179.4° | 179.8° |
| C18 | C17 | N16 | HN16 | 81.4° | 0.1° |
| C18 | C17 | H17 | H17A | 119.8° | 120.0° |
| C17 | C18 | C22 | H22 | 0.3° | 0.0° |
| C17 | C18 | C27 | H27 | 0.6° | 0.0° |
| C18 | C22 | C23 | H22 | 180.0° | 180.0° |
| C18 | C22 | C23 | N24 | 0.8° | 0.1° |
| C22 | C18 | C27 | C26 | 0.7° | 0.5° |
| C22 | C18 | C17 | H17 | 33.2° | 30.0° |
| C22 | C18 | C17 | H17A | 153.2° | 150.0° |
| C18 | C22 | C23 | H23 | 179.2° | 180.0° |
| C22 | C18 | C27 | H27 | 179.3° | 179.7° |
| C27 | C18 | C22 | C23 | 1.0° | 0.2° |
| C18 | C27 | C26 | N24 | 0.1° | 0.5° |
| C18 | C27 | C26 | H27 | 180.0° | 179.8° |
| C27 | C18 | C17 | H17 | 148.1° | 149.8° |
| C27 | C18 | C17 | H17A | 28.1° | 29.7° |
| C27 | C18 | C22 | H22 | 179.0° | 179.8° |
| C18 | C27 | C26 | H26 | 179.9° | 179.7° |
| C19 | C20 | C21 | H20 | 120.0° | 118.2° |
| C19 | C20 | C21 | H20A | 120.0° | 118.0° |
| C20 | C19 | C13 | H13 | 100.7° | 141.7° |
| C20 | C19 | H19 | H19A | 121.6° | 123.3° |
| C19 | C20 | H20 | H20A | 121.8° | 123.9° |
| C19 | C20 | C21 | H21 | 146.2° | 81.5° |
| C19 | C20 | C21 | H21A | 93.8° | 156.1° |
| C21 | C20 | C19 | H19 | 90.3° | 154.0° |
| C21 | C20 | C19 | H19A | 149.7° | 82.7° |
| C21 | C20 | H20 | H20A | 121.8° | 123.9° |
| C20 | C21 | H21 | H21A | 122.4° | 122.3° |
| C22 | C23 | N24 | H23 | 180.0° | 179.9° |
| C22 | C23 | N24 | C25 | 180.0° | 180.0° |
| C22 | C23 | N24 | C26 | 0.3° | 0.1° |
| C23 | N24 | C25 | C26 | 179.7° | 180.0° |
| C23 | N24 | C26 | C27 | 0.1° | 0.2° |
| N24 | C23 | C22 | H22 | 179.2° | 179.9° |
| C23 | N24 | C25 | H25 | 180.0° | 90.0° |
| C23 | N24 | C25 | H25A | 60.0° | 150.0° |
| C23 | N24 | C25 | H25B | 60.0° | 30.0° |
| C23 | N24 | C26 | H26 | 180.0° | 180.0° |
| C25 | N24 | C26 | C27 | 179.6° | 179.7° |
| C25 | N24 | C23 | H23 | 0.0° | 0.0° |
| N24 | C25 | H25 | H25A | 120.0° | 120.0° |
| N24 | C25 | H25 | H25B | 120.0° | 119.9° |
| N24 | C25 | H25A | H25B | 120.0° | 120.0° |
| C25 | N24 | C26 | H26 | 0.4° | 0.0° |
| N24 | C26 | C27 | H26 | 180.0° | 179.8° |
| C26 | N24 | C23 | H23 | 179.7° | 180.0° |
| C26 | N24 | C25 | H25 | 0.3° | 90.0° |
| C26 | N24 | C25 | H25A | 120.3° | 30.0° |
| C26 | N24 | C25 | H25B | 119.7° | 150.0° |
| N24 | C26 | C27 | H27 | 179.9° | 179.7° |
| H2 | C2 | C3 | H3 | 72.6° | 175.0° |
| H2A | C2 | C3 | H3 | 167.4° | 65.0° |
| H3 | C3 | N4 | HN4 | 60.9° | 56.1° |
| H3 | C3 | N4 | HN4A | 59.1° | 180.0° |
| H8 | C8 | C9 | H9 | 0.9° | 0.0° |
| H9 | C9 | C10 | H10 | 0.5° | 0.0° |
| H10 | C10 | C11 | H11 | 0.1° | 0.1° |
| H11 | C11 | C12 | H12 | 0.4° | 0.1° |
| H13 | C13 | C19 | H19 | 139.4° | 100.0° |
| H13 | C13 | C19 | H19A | 19.3° | 23.4° |
| HN16 | N16 | C17 | H17 | 38.7° | 119.9° |
| HN16 | N16 | C17 | H17A | 158.6° | 120.0° |
| H19 | C19 | C20 | H20 | 29.7° | 35.7° |
| H19 | C19 | C20 | H20A | 149.8° | 88.1° |
| H19A | C19 | C20 | H20 | 90.3° | 159.1° |
| H19A | C19 | C20 | H20A | 29.8° | 35.3° |
| H20 | C20 | C21 | H21 | 93.8° | 160.3° |
| H20 | C20 | C21 | H21A | 26.2° | 37.9° |
| H20A | C20 | C21 | H21 | 26.2° | 36.5° |
| H20A | C20 | C21 | H21A | 146.2° | 85.9° |
| H22 | C22 | C23 | H23 | 0.8° | 0.0° |
| H25 | C25 | H25A | H25B | 120.0° | 120.1° |
| H26 | C26 | C27 | H27 | 0.1° | 0.0° |
