PRD_000795
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | C7 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C8 | N21 | sing | 1.47Å | 1.45Å | |
| C9 | N22 | sing | 1.35Å | 1.34Å | |
| C9 | O25 | doub | 1.21Å | 1.23Å | |
| C10 | C11 | sing | 1.55Å | 1.53Å | |
| C10 | N22 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | sing | 1.55Å | 1.51Å | |
| C12 | C13 | sing | 1.54Å | 1.52Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C13 | N22 | sing | 1.47Å | 1.46Å | |
| C14 | N23 | sing | 1.35Å | 1.34Å | |
| C14 | O26 | doub | 1.21Å | 1.23Å | |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| C15 | N23 | sing | 1.46Å | 1.45Å | |
| C16 | C17 | doub | 1.39Å | 1.40Å | Aromatic |
| C16 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | N24 | doub | 1.32Å | 1.34Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | N24 | sing | 1.32Å | 1.34Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| N21 | HN21 | sing | 1.01Å | 1.00Å | |
| N21 | HN2A | sing | 1.01Å | 1.00Å | |
| N23 | HN23 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.2° | 120.0° |
| C1 | C2 | C3 | 120.5° | 120.0° |
| C2 | C1 | H1 | 120.4° | 120.0° |
| C1 | C2 | H2 | 119.8° | 120.0° |
| C1 | C6 | C5 | 120.7° | 120.0° |
| C6 | C1 | H1 | 120.4° | 120.0° |
| C1 | C6 | H6 | 119.7° | 120.0° |
| C2 | C3 | C4 | 120.0° | 120.0° |
| C3 | C2 | H2 | 119.8° | 120.0° |
| C2 | C3 | H3 | 120.0° | 120.0° |
| C3 | C4 | C5 | 120.0° | 120.0° |
| C3 | C4 | C7 | 119.0° | 120.0° |
| C4 | C3 | H3 | 120.0° | 120.0° |
| C5 | C4 | C7 | 121.1° | 120.0° |
| C4 | C5 | C6 | 119.7° | 120.0° |
| C4 | C5 | H5 | 120.2° | 120.0° |
| C4 | C7 | C8 | 111.9° | 109.5° |
| C4 | C7 | H7 | 108.6° | 109.5° |
| C4 | C7 | H7A | 108.7° | 109.5° |
| C6 | C5 | H5 | 120.2° | 120.0° |
| C5 | C6 | H6 | 119.6° | 120.0° |
| C7 | C8 | C9 | 110.8° | 109.5° |
| C7 | C8 | N21 | 107.2° | 109.4° |
| C8 | C7 | H7 | 108.7° | 109.5° |
| C8 | C7 | H7A | 108.7° | 109.4° |
| C7 | C8 | H8 | 109.7° | 109.4° |
| C9 | C8 | N21 | 108.2° | 109.5° |
| C8 | C9 | N22 | 118.7° | 119.9° |
| C8 | C9 | O25 | 120.3° | 120.0° |
| C9 | C8 | H8 | 108.7° | 109.5° |
| N21 | C8 | H8 | 112.2° | 109.4° |
| C8 | N21 | HN21 | 109.5° | 111.0° |
| C8 | N21 | HN2A | 109.5° | 111.0° |
| N22 | C9 | O25 | 121.0° | 120.0° |
| C9 | N22 | C10 | 129.2° | 125.7° |
| C9 | N22 | C13 | 118.5° | 125.6° |
| C11 | C10 | N22 | 102.7° | 104.9° |
| C10 | C11 | C12 | 106.7° | 101.6° |
| C11 | C10 | H10 | 111.8° | 110.4° |
| C11 | C10 | H10A | 111.8° | 110.4° |
| C10 | C11 | H11 | 110.4° | 111.0° |
| C10 | C11 | H11A | 110.4° | 111.1° |
| C10 | N22 | C13 | 112.2° | 108.7° |
| N22 | C10 | H10 | 111.8° | 110.4° |
| N22 | C10 | H10A | 111.8° | 110.4° |
| C11 | C12 | C13 | 104.6° | 102.9° |
| C12 | C11 | H11 | 110.4° | 111.0° |
| C12 | C11 | H11A | 110.4° | 111.0° |
| C11 | C12 | H12 | 111.2° | 110.7° |
| C11 | C12 | H12A | 111.1° | 110.7° |
| C12 | C13 | C14 | 108.8° | 109.9° |
| C12 | C13 | N22 | 106.1° | 107.3° |
| C13 | C12 | H12 | 111.1° | 110.7° |
| C13 | C12 | H12A | 111.1° | 110.7° |
| C12 | C13 | H13 | 112.4° | 109.9° |
| C14 | C13 | N22 | 110.4° | 109.9° |
| C13 | C14 | N23 | 116.5° | 120.0° |
| C13 | C14 | O26 | 121.4° | 120.0° |
| C14 | C13 | H13 | 108.3° | 109.9° |
| N22 | C13 | H13 | 110.9° | 110.1° |
| N23 | C14 | O26 | 122.2° | 120.0° |
| C14 | N23 | C15 | 125.3° | 120.0° |
| C14 | N23 | HN23 | 117.4° | 120.0° |
| C16 | C15 | N23 | 112.0° | 109.5° |
| C15 | C16 | C17 | 121.8° | 120.7° |
| C15 | C16 | C20 | 118.6° | 120.8° |
| C16 | C15 | H15 | 108.6° | 109.4° |
| C16 | C15 | H15A | 108.6° | 109.5° |
| N23 | C15 | H15 | 108.7° | 109.5° |
| N23 | C15 | H15A | 108.6° | 109.5° |
| C15 | N23 | HN23 | 117.3° | 120.0° |
| C17 | C16 | C20 | 119.6° | 118.5° |
| C16 | C17 | C18 | 118.9° | 119.1° |
| C16 | C17 | H17 | 120.6° | 120.5° |
| C16 | C20 | C19 | 118.4° | 119.1° |
| C16 | C20 | H20 | 120.8° | 120.4° |
| C17 | C18 | N24 | 120.5° | 120.7° |
| C18 | C17 | H17 | 120.5° | 120.4° |
| C17 | C18 | H18 | 119.7° | 119.6° |
| C18 | N24 | C19 | 121.3° | 121.8° |
| N24 | C18 | H18 | 119.8° | 119.6° |
| C20 | C19 | N24 | 121.3° | 120.8° |
| C20 | C19 | H19 | 119.3° | 119.6° |
| C19 | C20 | H20 | 120.8° | 120.4° |
| N24 | C19 | H19 | 119.3° | 119.7° |
| H7 | C7 | H7A | 110.3° | 109.4° |
| H10 | C10 | H10A | 107.1° | 110.4° |
| H11 | C11 | H11A | 108.5° | 110.9° |
| H12 | C12 | H12A | 107.8° | 110.8° |
| H15 | C15 | H15A | 110.3° | 109.5° |
| HN21 | N21 | HN2A | 109.4° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.8° | 0.0° |
| C2 | C1 | C6 | C5 | 0.9° | 0.0° |
| C1 | C2 | C3 | H3 | 179.3° | 179.9° |
| C2 | C1 | C6 | H6 | 179.1° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | C4 | 1.3° | 0.1° |
| C1 | C6 | C5 | H6 | 180.0° | 180.0° |
| C6 | C1 | C2 | H2 | 179.9° | 180.0° |
| C1 | C6 | C5 | H5 | 178.7° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | C7 | 179.4° | 180.0° |
| C3 | C2 | C1 | H1 | 179.9° | 179.7° |
| C3 | C4 | C5 | C7 | 179.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.1° |
| C3 | C4 | C7 | C8 | 117.5° | 90.0° |
| C4 | C3 | C2 | H2 | 179.3° | 180.0° |
| C3 | C4 | C5 | H5 | 179.4° | 180.0° |
| C3 | C4 | C7 | H7 | 122.6° | 150.0° |
| C3 | C4 | C7 | H7A | 2.5° | 30.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C5 | C4 | C7 | C8 | 62.4° | 90.0° |
| C5 | C4 | C3 | H3 | 179.6° | 180.0° |
| C4 | C5 | C6 | H6 | 178.7° | 180.0° |
| C5 | C4 | C7 | H7 | 57.6° | 30.0° |
| C5 | C4 | C7 | H7A | 177.6° | 150.0° |
| C7 | C4 | C5 | C6 | 179.6° | 179.9° |
| C4 | C7 | C8 | H7 | 120.0° | 120.1° |
| C4 | C7 | C8 | H7A | 120.0° | 120.0° |
| C4 | C7 | C8 | C9 | 67.5° | 175.0° |
| C4 | C7 | C8 | N21 | 174.7° | 65.0° |
| C7 | C4 | C3 | H3 | 0.5° | 0.1° |
| C7 | C4 | C5 | H5 | 0.5° | 0.0° |
| C4 | C7 | H7 | H7A | 119.0° | 120.0° |
| C4 | C7 | C8 | H8 | 52.5° | 55.0° |
| C5 | C6 | C1 | H1 | 179.1° | 179.7° |
| C7 | C8 | C9 | N21 | 117.2° | 120.0° |
| C7 | C8 | C9 | H8 | 120.6° | 120.0° |
| C7 | C8 | N21 | H8 | 120.5° | 119.9° |
| C7 | C8 | C9 | N22 | 109.6° | 80.0° |
| C7 | C8 | C9 | O25 | 71.2° | 100.0° |
| C8 | C7 | H7 | H7A | 119.0° | 119.9° |
| C7 | C8 | N21 | HN21 | 180.0° | 60.1° |
| C7 | C8 | N21 | HN2A | 60.0° | 176.0° |
| C9 | C8 | N21 | H8 | 119.9° | 120.0° |
| C8 | C9 | N22 | O25 | 179.2° | 180.0° |
| C8 | C9 | N22 | C10 | 1.0° | 0.0° |
| C8 | C9 | N22 | C13 | 178.1° | 180.0° |
| C9 | C8 | C7 | H7 | 172.6° | 64.9° |
| C9 | C8 | C7 | H7A | 52.6° | 55.0° |
| C9 | C8 | N21 | HN21 | 60.5° | 59.9° |
| C9 | C8 | N21 | HN2A | 179.5° | 63.9° |
| N21 | C8 | C9 | N22 | 133.2° | 160.0° |
| N21 | C8 | C9 | O25 | 46.1° | 20.0° |
| N21 | C8 | C7 | H7 | 54.7° | 55.1° |
| N21 | C8 | C7 | H7A | 65.3° | 175.0° |
| C8 | N21 | HN21 | HN2A | 120.0° | 123.9° |
| C9 | N22 | C10 | C11 | 168.2° | 155.9° |
| C9 | N22 | C10 | C13 | 177.2° | 180.0° |
| C9 | N22 | C13 | C12 | 175.3° | 179.0° |
| C9 | N22 | C13 | C14 | 57.5° | 61.6° |
| N22 | C9 | C8 | H8 | 11.0° | 40.0° |
| C9 | N22 | C10 | H10 | 71.8° | 85.2° |
| C9 | N22 | C10 | H10A | 48.2° | 37.0° |
| C9 | N22 | C13 | H13 | 62.4° | 59.5° |
| O25 | C9 | N22 | C10 | 178.2° | 180.0° |
| O25 | C9 | N22 | C13 | 1.1° | 0.0° |
| O25 | C9 | C8 | H8 | 168.2° | 140.0° |
| C11 | C10 | N22 | H10 | 120.0° | 118.9° |
| C11 | C10 | N22 | H10A | 120.0° | 118.9° |
| C10 | C11 | C12 | H11 | 120.0° | 118.0° |
| C10 | C11 | C12 | H11A | 120.0° | 118.1° |
| C10 | C11 | C12 | C13 | 27.8° | 35.5° |
| C11 | C10 | N22 | C13 | 14.6° | 24.1° |
| C11 | C10 | H10 | H10A | 122.7° | 122.3° |
| C10 | C11 | H11 | H11A | 121.1° | 124.0° |
| C10 | C11 | C12 | H12 | 147.8° | 153.8° |
| C10 | C11 | C12 | H12A | 92.2° | 82.8° |
| N22 | C10 | C11 | C12 | 26.0° | 37.0° |
| C10 | N22 | C13 | C12 | 2.3° | 1.0° |
| C10 | N22 | C13 | C14 | 120.0° | 118.4° |
| N22 | C10 | H10 | H10A | 122.7° | 122.3° |
| N22 | C10 | C11 | H11 | 94.0° | 81.0° |
| N22 | C10 | C11 | H11A | 146.0° | 155.1° |
| C10 | N22 | C13 | H13 | 120.0° | 120.5° |
| C11 | C12 | C13 | H12 | 120.0° | 118.4° |
| C11 | C12 | C13 | H12A | 120.0° | 118.4° |
| C11 | C12 | C13 | C14 | 137.3° | 141.6° |
| C11 | C12 | C13 | N22 | 18.6° | 22.2° |
| C12 | C11 | C10 | H10 | 94.0° | 81.9° |
| C12 | C11 | C10 | H10A | 146.0° | 155.9° |
| C12 | C11 | H11 | H11A | 121.1° | 123.9° |
| C11 | C12 | H12 | H12A | 122.0° | 123.3° |
| C11 | C12 | C13 | H13 | 102.8° | 97.4° |
| C12 | C13 | C14 | N22 | 116.0° | 117.8° |
| C12 | C13 | C14 | H13 | 122.4° | 121.0° |
| C12 | C13 | N22 | H13 | 122.3° | 119.5° |
| C12 | C13 | C14 | N23 | 106.2° | 61.5° |
| C12 | C13 | C14 | O26 | 73.4° | 118.6° |
| C13 | C12 | C11 | H11 | 92.2° | 82.6° |
| C13 | C12 | C11 | H11A | 147.8° | 153.6° |
| C13 | C12 | H12 | H12A | 122.0° | 123.2° |
| C14 | C13 | N22 | H13 | 120.0° | 121.1° |
| C13 | C14 | N23 | O26 | 179.6° | 180.0° |
| C13 | C14 | N23 | C15 | 179.8° | 180.0° |
| C14 | C13 | C12 | H12 | 102.7° | 100.0° |
| C14 | C13 | C12 | H12A | 17.3° | 23.2° |
| C13 | C14 | N23 | HN23 | 0.2° | 0.0° |
| N22 | C13 | C14 | N23 | 137.8° | 179.2° |
| N22 | C13 | C14 | O26 | 42.6° | 0.8° |
| C13 | N22 | C10 | H10 | 105.4° | 94.8° |
| C13 | N22 | C10 | H10A | 134.6° | 143.0° |
| N22 | C13 | C12 | H12 | 138.6° | 140.6° |
| N22 | C13 | C12 | H12A | 101.4° | 96.1° |
| C14 | N23 | C15 | C16 | 94.4° | 180.0° |
| C14 | N23 | C15 | HN23 | 180.0° | 180.0° |
| N23 | C14 | C13 | H13 | 16.2° | 59.5° |
| C14 | N23 | C15 | H15 | 25.6° | 60.0° |
| C14 | N23 | C15 | H15A | 145.6° | 60.0° |
| O26 | C14 | N23 | C15 | 0.2° | 0.0° |
| O26 | C14 | C13 | H13 | 164.2° | 120.4° |
| O26 | C14 | N23 | HN23 | 179.8° | 180.0° |
| C16 | C15 | N23 | H15 | 120.0° | 120.0° |
| C16 | C15 | N23 | H15A | 120.0° | 120.0° |
| C15 | C16 | C17 | C20 | 179.5° | 179.7° |
| C15 | C16 | C17 | C18 | 179.6° | 179.9° |
| C15 | C16 | C20 | C19 | 179.1° | 180.0° |
| C16 | C15 | H15 | H15A | 119.0° | 120.0° |
| C15 | C16 | C17 | H17 | 0.4° | 0.0° |
| C15 | C16 | C20 | H20 | 0.9° | 0.0° |
| C16 | C15 | N23 | HN23 | 85.6° | 0.0° |
| N23 | C15 | C16 | C17 | 100.7° | 90.0° |
| N23 | C15 | C16 | C20 | 79.8° | 90.3° |
| N23 | C15 | H15 | H15A | 119.0° | 120.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.9° |
| C16 | C17 | C18 | N24 | 1.2° | 0.1° |
| C17 | C16 | C20 | C19 | 0.4° | 0.2° |
| C17 | C16 | C15 | H15 | 139.3° | 150.0° |
| C17 | C16 | C15 | H15A | 19.3° | 30.0° |
| C16 | C17 | C18 | H18 | 178.8° | 180.0° |
| C17 | C16 | C20 | H20 | 179.5° | 179.7° |
| C20 | C16 | C17 | C18 | 0.1° | 0.2° |
| C16 | C20 | C19 | H20 | 180.0° | 180.0° |
| C16 | C20 | C19 | N24 | 0.1° | 0.0° |
| C20 | C16 | C15 | H15 | 40.2° | 29.7° |
| C20 | C16 | C15 | H15A | 160.2° | 149.7° |
| C20 | C16 | C17 | H17 | 179.9° | 179.7° |
| C16 | C20 | C19 | H19 | 179.9° | 180.0° |
| C17 | C18 | N24 | H18 | 180.0° | 179.8° |
| C17 | C18 | N24 | C19 | 1.8° | 0.4° |
| C18 | N24 | C19 | C20 | 1.2° | 0.4° |
| N24 | C18 | C17 | H17 | 178.8° | 180.0° |
| C18 | N24 | C19 | H19 | 178.8° | 179.7° |
| C20 | C19 | N24 | H19 | 180.0° | 179.9° |
| C19 | N24 | C18 | H18 | 178.2° | 179.8° |
| N24 | C19 | C20 | H20 | 179.9° | 180.0° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
| H1 | C1 | C6 | H6 | 0.9° | 0.3° |
| H2 | C2 | C3 | H3 | 0.7° | 0.1° |
| H5 | C5 | C6 | H6 | 1.3° | 0.0° |
| H7 | C7 | C8 | H8 | 67.4° | 175.0° |
| H7A | C7 | C8 | H8 | 172.6° | 65.1° |
| H8 | C8 | N21 | HN21 | 59.4° | 180.0° |
| H8 | C8 | N21 | HN2A | 60.6° | 56.1° |
| H10 | C10 | C11 | H11 | 146.0° | 160.1° |
| H10 | C10 | C11 | H11A | 26.0° | 36.2° |
| H10A | C10 | C11 | H11 | 26.0° | 37.8° |
| H10A | C10 | C11 | H11A | 94.0° | 86.0° |
| H11 | C11 | C12 | H12 | 27.8° | 35.8° |
| H11 | C11 | C12 | H12A | 147.8° | 159.1° |
| H11A | C11 | C12 | H12 | 92.2° | 88.0° |
| H11A | C11 | C12 | H12A | 27.8° | 35.3° |
| H12 | C12 | C13 | H13 | 17.2° | 21.0° |
| H12A | C12 | C13 | H13 | 137.2° | 144.2° |
| H15 | C15 | N23 | HN23 | 154.4° | 120.0° |
| H15A | C15 | N23 | HN23 | 34.4° | 120.0° |
| H17 | C17 | C18 | H18 | 1.2° | 0.1° |
| H19 | C19 | C20 | H20 | 0.1° | 0.1° |
