PRD_000788
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 | 1.40Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C8 | C9 | sing | 1.51Å | 1.51Å | |
| C8 | N21 | sing | 1.47Å | 1.45Å | |
| C9 | N22 | sing | 1.35Å | 1.33Å | |
| C9 | O25 | doub | 1.21Å | 1.23Å | |
| C10 | C11 | sing | 1.51Å | 1.51Å | |
| C10 | C14 | sing | 1.55Å | 1.52Å | |
| C10 | N22 | sing | 1.47Å | 1.47Å | |
| C11 | N23 | sing | 1.35Å | 1.34Å | |
| C11 | O26 | doub | 1.21Å | 1.22Å | |
| C12 | C13 | sing | 1.51Å | 1.52Å | |
| C12 | N23 | sing | 1.47Å | 1.46Å | |
| C13 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | N24 | sing | 1.32Å | 1.35Å | Aromatic |
| C14 | C15 | sing | 1.55Å | 1.52Å | |
| C15 | C16 | sing | 1.54Å | 1.52Å | |
| C16 | N22 | sing | 1.47Å | 1.46Å | |
| C17 | C18 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | N24 | doub | 1.32Å | 1.34Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | CL27 | sing | 1.74Å | 1.81Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | 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 | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | 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 | 120.0° | 120.0° |
| C1 | C2 | C3 | 119.8° | 120.0° |
| C2 | C1 | H1 | 120.0° | 120.1° |
| C1 | C2 | H2 | 120.1° | 120.0° |
| C1 | C6 | C5 | 120.0° | 120.0° |
| C1 | C6 | C7 | 120.2° | 120.0° |
| C6 | C1 | H1 | 120.0° | 120.0° |
| C2 | C3 | C4 | 120.2° | 120.0° |
| C3 | C2 | H2 | 120.1° | 120.0° |
| C2 | C3 | H3 | 119.9° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.0° |
| C4 | C3 | H3 | 119.9° | 120.0° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.0° | 120.0° |
| C5 | C4 | H4 | 120.0° | 119.9° |
| C4 | C5 | H5 | 120.0° | 120.0° |
| C5 | C6 | C7 | 119.8° | 120.0° |
| C6 | C5 | H5 | 120.0° | 120.0° |
| C6 | C7 | C8 | 109.5° | 109.5° |
| C6 | C7 | H7 | 109.4° | 109.5° |
| C6 | C7 | H7A | 109.5° | 109.4° |
| C7 | C8 | C9 | 110.0° | 109.5° |
| C7 | C8 | N21 | 109.0° | 109.5° |
| C8 | C7 | H7 | 109.5° | 109.5° |
| C8 | C7 | H7A | 109.5° | 109.5° |
| C7 | C8 | H8 | 109.3° | 109.5° |
| C9 | C8 | N21 | 108.9° | 109.5° |
| C8 | C9 | N22 | 117.5° | 120.0° |
| C8 | C9 | O25 | 120.2° | 119.9° |
| C9 | C8 | H8 | 109.4° | 109.5° |
| N21 | C8 | H8 | 110.4° | 109.5° |
| C8 | N21 | HN21 | 109.5° | 111.0° |
| C8 | N21 | HN2A | 109.5° | 111.0° |
| N22 | C9 | O25 | 122.3° | 120.1° |
| C9 | N22 | C10 | 119.6° | 125.6° |
| C9 | N22 | C16 | 127.0° | 125.7° |
| C11 | C10 | C14 | 110.3° | 110.4° |
| C11 | C10 | N22 | 110.7° | 110.4° |
| C10 | C11 | N23 | 118.4° | 119.9° |
| C10 | C11 | O26 | 119.3° | 120.0° |
| C11 | C10 | H10 | 106.6° | 110.3° |
| C14 | C10 | N22 | 104.4° | 104.9° |
| C10 | C14 | C15 | 107.1° | 101.6° |
| C14 | C10 | H10 | 112.6° | 110.3° |
| C10 | C14 | H14 | 110.3° | 110.9° |
| C10 | C14 | H14A | 110.3° | 111.0° |
| C10 | N22 | C16 | 113.4° | 108.7° |
| N22 | C10 | H10 | 112.3° | 110.4° |
| N23 | C11 | O26 | 122.3° | 120.0° |
| C11 | N23 | C12 | 126.1° | 120.0° |
| C11 | N23 | HN23 | 116.9° | 120.1° |
| C13 | C12 | N23 | 111.3° | 109.5° |
| C12 | C13 | C20 | 121.4° | 119.6° |
| C12 | C13 | N24 | 118.9° | 119.6° |
| C13 | C12 | H12 | 108.9° | 109.4° |
| C13 | C12 | H12A | 108.9° | 109.5° |
| N23 | C12 | H12 | 108.9° | 109.5° |
| N23 | C12 | H12A | 108.9° | 109.5° |
| C12 | N23 | HN23 | 116.9° | 120.0° |
| C20 | C13 | N24 | 119.7° | 120.8° |
| C13 | C20 | C19 | 120.6° | 119.1° |
| C13 | C20 | H20 | 119.7° | 120.5° |
| C13 | N24 | C17 | 120.9° | 121.8° |
| C14 | C15 | C16 | 106.2° | 103.0° |
| C15 | C14 | H14 | 110.2° | 111.0° |
| C15 | C14 | H14A | 110.3° | 111.1° |
| C14 | C15 | H15 | 110.6° | 110.7° |
| C14 | C15 | H15A | 110.6° | 110.7° |
| C15 | C16 | N22 | 103.9° | 107.3° |
| C16 | C15 | H15 | 110.6° | 110.7° |
| C16 | C15 | H15A | 110.5° | 110.8° |
| C15 | C16 | H16 | 111.4° | 109.9° |
| C15 | C16 | H16A | 111.4° | 109.9° |
| N22 | C16 | H16 | 111.4° | 109.9° |
| N22 | C16 | H16A | 111.4° | 109.8° |
| C18 | C17 | N24 | 121.4° | 120.8° |
| C17 | C18 | C19 | 119.3° | 119.1° |
| C18 | C17 | H17 | 119.3° | 119.6° |
| C17 | C18 | H18 | 120.4° | 120.4° |
| N24 | C17 | H17 | 119.3° | 119.6° |
| C18 | C19 | C20 | 118.2° | 118.4° |
| C18 | C19 | CL27 | 120.2° | 120.8° |
| C19 | C18 | H18 | 120.3° | 120.5° |
| C20 | C19 | CL27 | 121.6° | 120.8° |
| C19 | C20 | H20 | 119.7° | 120.4° |
| H7 | C7 | H7A | 109.5° | 109.5° |
| H12 | C12 | H12A | 110.1° | 109.5° |
| H14 | C14 | H14A | 108.6° | 111.0° |
| H15 | C15 | H15A | 108.4° | 110.8° |
| H16 | C16 | H16A | 107.5° | 110.0° |
| HN21 | N21 | HN2A | 109.5° | 111.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | C6 | C5 | 0.4° | 0.0° |
| C2 | C1 | C6 | C7 | 179.7° | 180.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | C4 | 0.5° | 0.1° |
| C1 | C6 | C5 | C7 | 179.3° | 180.0° |
| C1 | C6 | C7 | C8 | 46.8° | 90.0° |
| C6 | C1 | C2 | H2 | 179.9° | 179.9° |
| C1 | C6 | C5 | H5 | 179.5° | 180.0° |
| C1 | C6 | C7 | H7 | 73.3° | 150.0° |
| C1 | C6 | C7 | H7A | 166.8° | 30.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C1 | H1 | 179.9° | 179.8° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C4 | C3 | C2 | H2 | 179.8° | 179.9° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 179.8° | 179.9° |
| C5 | C4 | C3 | H3 | 179.8° | 180.0° |
| C5 | C6 | C7 | C8 | 134.0° | 90.0° |
| C5 | C6 | C1 | H1 | 179.6° | 179.7° |
| C6 | C5 | C4 | H4 | 179.8° | 180.0° |
| C5 | C6 | C7 | H7 | 106.0° | 30.0° |
| C5 | C6 | C7 | H7A | 13.9° | 149.9° |
| C6 | C7 | C8 | H7 | 120.0° | 120.0° |
| C6 | C7 | C8 | H7A | 120.0° | 120.0° |
| C6 | C7 | C8 | C9 | 78.2° | 175.0° |
| C6 | C7 | C8 | N21 | 162.5° | 65.0° |
| C7 | C6 | C1 | H1 | 0.3° | 0.3° |
| C7 | C6 | C5 | H5 | 0.3° | 0.0° |
| C6 | C7 | H7 | H7A | 120.0° | 119.9° |
| C6 | C7 | C8 | H8 | 41.8° | 55.0° |
| C7 | C8 | C9 | N21 | 119.3° | 120.0° |
| C7 | C8 | C9 | H8 | 120.0° | 120.0° |
| C7 | C8 | N21 | H8 | 120.0° | 120.0° |
| C7 | C8 | C9 | N22 | 114.4° | 80.0° |
| C7 | C8 | C9 | O25 | 66.2° | 100.0° |
| C8 | C7 | H7 | H7A | 120.0° | 120.0° |
| C7 | C8 | N21 | HN21 | 180.0° | 60.0° |
| C7 | C8 | N21 | HN2A | 60.0° | 176.0° |
| C9 | C8 | N21 | H8 | 120.0° | 120.0° |
| C8 | C9 | N22 | O25 | 179.4° | 180.0° |
| C8 | C9 | N22 | C10 | 179.4° | 174.6° |
| C8 | C9 | N22 | C16 | 0.2° | 5.4° |
| C9 | C8 | C7 | H7 | 161.8° | 65.0° |
| C9 | C8 | C7 | H7A | 41.8° | 55.0° |
| C9 | C8 | N21 | HN21 | 60.1° | 60.0° |
| C9 | C8 | N21 | HN2A | 179.9° | 64.0° |
| N21 | C8 | C9 | N22 | 126.3° | 160.0° |
| N21 | C8 | C9 | O25 | 53.1° | 20.0° |
| N21 | C8 | C7 | H7 | 42.5° | 55.0° |
| N21 | C8 | C7 | H7A | 77.5° | 175.0° |
| C8 | N21 | HN21 | HN2A | 120.0° | 124.0° |
| C9 | N22 | C10 | C11 | 56.7° | 37.1° |
| C9 | N22 | C10 | C14 | 175.3° | 155.9° |
| C9 | N22 | C10 | C16 | 179.7° | 180.0° |
| C9 | N22 | C16 | C15 | 162.8° | 179.0° |
| N22 | C9 | C8 | H8 | 5.6° | 40.0° |
| C9 | N22 | C10 | H10 | 62.4° | 85.2° |
| C9 | N22 | C16 | H16 | 42.7° | 59.5° |
| C9 | N22 | C16 | H16A | 77.2° | 61.6° |
| O25 | C9 | N22 | C10 | 0.1° | 5.3° |
| O25 | C9 | N22 | C16 | 179.6° | 174.7° |
| O25 | C9 | C8 | H8 | 173.8° | 140.0° |
| C11 | C10 | C14 | N22 | 118.9° | 118.9° |
| C11 | C10 | C14 | H10 | 119.0° | 122.2° |
| C11 | C10 | N22 | H10 | 119.0° | 122.3° |
| C10 | C11 | N23 | O26 | 179.1° | 180.0° |
| C10 | C11 | N23 | C12 | 179.7° | 180.0° |
| C11 | C10 | C14 | C15 | 108.7° | 155.8° |
| C11 | C10 | N22 | C16 | 123.0° | 142.9° |
| C11 | C10 | C14 | H14 | 11.3° | 37.8° |
| C11 | C10 | C14 | H14A | 131.3° | 86.0° |
| C10 | C11 | N23 | HN23 | 0.3° | 0.0° |
| C14 | C10 | N22 | H10 | 122.3° | 118.9° |
| C14 | C10 | C11 | N23 | 108.9° | 90.6° |
| C14 | C10 | C11 | O26 | 71.9° | 89.5° |
| C10 | C14 | C15 | H14 | 120.0° | 118.0° |
| C10 | C14 | C15 | H14A | 120.0° | 118.1° |
| C10 | C14 | C15 | C16 | 20.5° | 35.5° |
| C14 | C10 | N22 | C16 | 4.4° | 24.1° |
| C10 | C14 | H14 | H14A | 121.0° | 123.9° |
| C10 | C14 | C15 | H15 | 99.5° | 153.9° |
| C10 | C14 | C15 | H15A | 140.4° | 82.9° |
| N22 | C10 | C11 | N23 | 136.1° | 154.0° |
| N22 | C10 | C11 | O26 | 43.0° | 26.0° |
| N22 | C10 | C14 | C15 | 10.2° | 37.0° |
| C10 | N22 | C16 | C15 | 16.9° | 1.0° |
| N22 | C10 | C14 | H14 | 130.2° | 81.1° |
| N22 | C10 | C14 | H14A | 109.8° | 155.1° |
| C10 | N22 | C16 | H16 | 136.9° | 120.5° |
| C10 | N22 | C16 | H16A | 103.1° | 118.4° |
| C11 | N23 | C12 | C13 | 118.0° | 180.0° |
| C11 | N23 | C12 | HN23 | 180.0° | 179.9° |
| N23 | C11 | C10 | H10 | 13.7° | 31.7° |
| C11 | N23 | C12 | H12 | 2.0° | 60.0° |
| C11 | N23 | C12 | H12A | 122.0° | 60.0° |
| O26 | C11 | N23 | C12 | 0.5° | 0.0° |
| O26 | C11 | C10 | H10 | 165.5° | 148.3° |
| O26 | C11 | N23 | HN23 | 179.5° | 180.0° |
| C13 | C12 | N23 | H12 | 120.0° | 119.9° |
| C13 | C12 | N23 | H12A | 120.0° | 120.0° |
| C12 | C13 | C20 | N24 | 179.5° | 179.7° |
| C12 | C13 | N24 | C17 | 179.9° | 180.0° |
| C12 | C13 | C20 | C19 | 179.8° | 180.0° |
| C13 | C12 | H12 | H12A | 119.2° | 120.0° |
| C12 | C13 | C20 | H20 | 0.2° | 0.1° |
| C13 | C12 | N23 | HN23 | 62.0° | 0.1° |
| N23 | C12 | C13 | C20 | 69.9° | 95.0° |
| N23 | C12 | C13 | N24 | 109.7° | 85.2° |
| N23 | C12 | H12 | H12A | 119.3° | 120.1° |
| C20 | C13 | N24 | C17 | 0.4° | 0.2° |
| C13 | C20 | C19 | C18 | 0.2° | 0.0° |
| C13 | C20 | C19 | H20 | 180.0° | 180.0° |
| C13 | C20 | C19 | CL27 | 180.0° | 179.8° |
| C20 | C13 | C12 | H12 | 170.1° | 145.0° |
| C20 | C13 | C12 | H12A | 50.1° | 25.0° |
| C13 | N24 | C17 | C18 | 0.2° | 0.0° |
| N24 | C13 | C20 | C19 | 0.2° | 0.3° |
| N24 | C13 | C12 | H12 | 10.3° | 34.8° |
| N24 | C13 | C12 | H12A | 130.3° | 154.7° |
| C13 | N24 | C17 | H17 | 179.8° | 179.7° |
| N24 | C13 | C20 | H20 | 179.8° | 179.8° |
| C14 | C15 | C16 | H15 | 120.0° | 118.4° |
| C14 | C15 | C16 | H15A | 120.0° | 118.3° |
| C14 | C15 | C16 | N22 | 22.3° | 22.2° |
| C15 | C14 | C10 | H10 | 132.3° | 81.9° |
| C15 | C14 | H14 | H14A | 120.9° | 124.0° |
| C14 | C15 | H15 | H15A | 121.4° | 123.2° |
| C14 | C15 | C16 | H16 | 142.3° | 97.2° |
| C14 | C15 | C16 | H16A | 97.7° | 141.6° |
| C15 | C16 | N22 | H16 | 120.0° | 119.5° |
| C15 | C16 | N22 | H16A | 120.0° | 119.4° |
| C16 | C15 | C14 | H14 | 140.5° | 82.5° |
| C16 | C15 | C14 | H14A | 99.6° | 153.6° |
| C16 | C15 | H15 | H15A | 121.3° | 123.3° |
| C15 | C16 | H16 | H16A | 122.3° | 121.1° |
| C16 | N22 | C10 | H10 | 117.9° | 94.8° |
| N22 | C16 | C15 | H15 | 97.7° | 140.6° |
| N22 | C16 | C15 | H15A | 142.4° | 96.1° |
| N22 | C16 | H16 | H16A | 122.3° | 121.1° |
| C18 | C17 | N24 | H17 | 180.0° | 179.7° |
| C17 | C18 | C19 | H18 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 0.4° | 0.2° |
| C17 | C18 | C19 | CL27 | 179.8° | 179.9° |
| N24 | C17 | C18 | C19 | 0.3° | 0.3° |
| N24 | C17 | C18 | H18 | 179.7° | 180.0° |
| C18 | C19 | C20 | CL27 | 179.8° | 179.8° |
| C19 | C18 | C17 | H17 | 179.8° | 180.0° |
| C18 | C19 | C20 | H20 | 179.8° | 180.0° |
| C20 | C19 | C18 | H18 | 179.6° | 180.0° |
| CL27 | C19 | C18 | H18 | 0.2° | 0.2° |
| CL27 | C19 | C20 | H20 | 0.1° | 0.2° |
| H1 | C1 | C2 | H2 | 0.1° | 0.3° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| H3 | C3 | C4 | H4 | 0.2° | 0.1° |
| H4 | C4 | C5 | H5 | 0.2° | 0.1° |
| H7 | C7 | C8 | H8 | 78.2° | 175.0° |
| H7A | C7 | C8 | H8 | 161.8° | 65.0° |
| H8 | C8 | N21 | HN21 | 60.0° | 180.0° |
| H8 | C8 | N21 | HN2A | 60.0° | 56.0° |
| H10 | C10 | C14 | H14 | 107.7° | 160.1° |
| H10 | C10 | C14 | H14A | 12.3° | 36.2° |
| H12 | C12 | N23 | HN23 | 178.0° | 120.0° |
| H12A | C12 | N23 | HN23 | 58.0° | 120.0° |
| H14 | C14 | C15 | H15 | 20.5° | 35.9° |
| H14 | C14 | C15 | H15A | 99.5° | 159.1° |
| H14A | C14 | C15 | H15 | 140.4° | 88.0° |
| H14A | C14 | C15 | H15A | 20.4° | 35.2° |
| H15 | C15 | C16 | H16 | 22.3° | 21.1° |
| H15 | C15 | C16 | H16A | 142.3° | 100.1° |
| H15A | C15 | C16 | H16 | 97.6° | 144.4° |
| H15A | C15 | C16 | H16A | 22.3° | 23.2° |
| H17 | C17 | C18 | H18 | 0.2° | 0.3° |
