533
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F23 | C19 | sing | 1.35Å | 1.34Å | |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | F22 | sing | 1.35Å | 1.34Å | |
| C21 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | O15 | sing | 1.36Å | 1.38Å | |
| O15 | C12 | sing | 1.36Å | 1.38Å | |
| C12 | C11 | sing | 1.42Å | 1.39Å | |
| C12 | C13 | doub | 1.36Å | 1.31Å | |
| C11 | O14 | doub | 1.22Å | 1.25Å | |
| C11 | N10 | sing | 1.34Å | 1.41Å | |
| N10 | C24 | sing | 1.47Å | 1.47Å | |
| N10 | C9 | sing | 1.37Å | 1.40Å | |
| C9 | N5 | doub | 1.33Å | 1.35Å | Aromatic |
| C9 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| N5 | C4 | sing | 1.32Å | 1.35Å | Aromatic |
| C13 | C8 | sing | 1.46Å | 1.31Å | |
| C8 | C6 | doub | 1.40Å | 1.40Å | Aromatic |
| C6 | N7 | sing | 1.32Å | 1.35Å | Aromatic |
| N7 | C4 | doub | 1.33Å | 1.37Å | Aromatic |
| C4 | N1 | sing | 1.38Å | 1.36Å | |
| N1 | C2 | sing | 1.47Å | 1.47Å | |
| C2 | C26 | sing | 1.53Å | 1.52Å | |
| C2 | C3 | sing | 1.53Å | 1.54Å | |
| C3 | N25 | sing | 1.46Å | 1.47Å | |
| N25 | N30 | sing | 1.29Å | 1.39Å | Aromatic |
| N25 | N27 | sing | 1.29Å | 1.39Å | Aromatic |
| N30 | C29 | doub | 1.31Å | 1.36Å | Aromatic |
| C29 | N28 | sing | 1.33Å | 1.37Å | Aromatic |
| N28 | N27 | doub | 1.29Å | 1.41Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C24 | H24A | sing | 1.09Å | 1.10Å | |
| C24 | H24B | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C26 | H26 | sing | 1.09Å | 1.10Å | |
| C26 | H26A | sing | 1.09Å | 1.10Å | |
| C26 | H26B | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C29 | H29 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F23 | C19 | C18 | 119.4° | 119.9° |
| F23 | C19 | C20 | 120.0° | 120.0° |
| C18 | C19 | C20 | 120.6° | 120.1° |
| C19 | C18 | C17 | 119.6° | 120.1° |
| C19 | C18 | H18 | 120.2° | 120.0° |
| C19 | C20 | C21 | 119.6° | 120.0° |
| C19 | C20 | H20 | 120.2° | 120.0° |
| C18 | C17 | C16 | 120.1° | 120.0° |
| C17 | C18 | H18 | 120.2° | 119.9° |
| C18 | C17 | H17 | 120.0° | 120.1° |
| C17 | C16 | C21 | 120.1° | 119.9° |
| C17 | C16 | O15 | 118.5° | 120.1° |
| C16 | C17 | H17 | 119.9° | 119.9° |
| C20 | C21 | F22 | 119.4° | 120.0° |
| C20 | C21 | C16 | 120.0° | 119.9° |
| C21 | C20 | H20 | 120.2° | 120.0° |
| F22 | C21 | C16 | 120.7° | 120.0° |
| C21 | C16 | O15 | 121.4° | 120.1° |
| C16 | O15 | C12 | 125.9° | 118.0° |
| O15 | C12 | C11 | 116.1° | 120.0° |
| O15 | C12 | C13 | 123.2° | 120.0° |
| C11 | C12 | C13 | 120.7° | 120.1° |
| C12 | C11 | O14 | 120.3° | 119.1° |
| C12 | C11 | N10 | 119.5° | 121.7° |
| C12 | C13 | C8 | 122.8° | 118.3° |
| C12 | C13 | H13 | 118.6° | 120.9° |
| O14 | C11 | N10 | 120.2° | 119.1° |
| C11 | N10 | C24 | 122.3° | 119.5° |
| C11 | N10 | C9 | 116.7° | 121.0° |
| C24 | N10 | C9 | 120.9° | 119.5° |
| N10 | C24 | H24 | 109.5° | 109.5° |
| N10 | C24 | H24A | 109.5° | 109.5° |
| N10 | C24 | H24B | 109.5° | 109.5° |
| N10 | C9 | N5 | 119.7° | 121.6° |
| N10 | C9 | C8 | 119.7° | 119.7° |
| N5 | C9 | C8 | 120.6° | 118.7° |
| C9 | N5 | C4 | 121.0° | 120.4° |
| C9 | C8 | C13 | 120.5° | 119.2° |
| C9 | C8 | C6 | 117.4° | 118.8° |
| N5 | C4 | N7 | 120.1° | 122.5° |
| N5 | C4 | N1 | 117.1° | 118.7° |
| C13 | C8 | C6 | 122.1° | 122.0° |
| C8 | C13 | H13 | 118.6° | 120.9° |
| C8 | C6 | N7 | 120.4° | 118.5° |
| C8 | C6 | H6 | 119.8° | 120.7° |
| C6 | N7 | C4 | 120.5° | 121.2° |
| N7 | C6 | H6 | 119.8° | 120.8° |
| N7 | C4 | N1 | 122.8° | 118.8° |
| C4 | N1 | C2 | 118.3° | 120.0° |
| C4 | N1 | HN1 | 106.6° | 120.0° |
| N1 | C2 | C26 | 111.0° | 109.5° |
| N1 | C2 | C3 | 108.7° | 109.5° |
| C2 | N1 | HN1 | 106.6° | 120.0° |
| N1 | C2 | H2 | 109.9° | 109.5° |
| C26 | C2 | C3 | 112.1° | 109.5° |
| C26 | C2 | H2 | 106.3° | 109.5° |
| C2 | C26 | H26 | 109.5° | 109.5° |
| C2 | C26 | H26A | 109.5° | 109.5° |
| C2 | C26 | H26B | 109.4° | 109.5° |
| C2 | C3 | N25 | 114.1° | 109.5° |
| C3 | C2 | H2 | 108.8° | 109.4° |
| C2 | C3 | H3 | 107.9° | 109.5° |
| C2 | C3 | H3A | 106.9° | 109.5° |
| C3 | N25 | N30 | 122.6° | 125.5° |
| C3 | N25 | N27 | 124.2° | 125.5° |
| N25 | C3 | H3 | 108.0° | 109.5° |
| N25 | C3 | H3A | 106.9° | 109.5° |
| N30 | N25 | N27 | 113.3° | 109.0° |
| N25 | N30 | C29 | 104.1° | 108.0° |
| N25 | N27 | N28 | 102.2° | 108.8° |
| N30 | C29 | N28 | 110.5° | 106.9° |
| N30 | C29 | H29 | 124.8° | 126.6° |
| C29 | N28 | N27 | 110.0° | 107.4° |
| N28 | C29 | H29 | 124.7° | 126.6° |
| H24 | C24 | H24A | 109.5° | 109.5° |
| H24 | C24 | H24B | 109.5° | 109.5° |
| H24A | C24 | H24B | 109.5° | 109.4° |
| H26 | C26 | H26A | 109.5° | 109.4° |
| H26 | C26 | H26B | 109.5° | 109.5° |
| H26A | C26 | H26B | 109.5° | 109.5° |
| H3 | C3 | H3A | 113.2° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F23 | C19 | C18 | C20 | 179.7° | 179.7° |
| F23 | C19 | C18 | C17 | 179.9° | 180.0° |
| F23 | C19 | C20 | C21 | 179.6° | 180.0° |
| F23 | C19 | C18 | H18 | 0.1° | 0.0° |
| F23 | C19 | C20 | H20 | 0.4° | 0.0° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.6° | 0.0° |
| C18 | C19 | C20 | C21 | 0.2° | 0.2° |
| C19 | C18 | C17 | H17 | 179.4° | 180.0° |
| C18 | C19 | C20 | H20 | 179.8° | 179.7° |
| C20 | C19 | C18 | C17 | 0.1° | 0.3° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | F22 | 179.8° | 180.0° |
| C19 | C20 | C21 | C16 | 0.1° | 0.1° |
| C20 | C19 | C18 | H18 | 179.9° | 179.8° |
| C18 | C17 | C16 | H17 | 180.0° | 179.9° |
| C18 | C17 | C16 | C21 | 0.8° | 0.3° |
| C18 | C17 | C16 | O15 | 179.7° | 180.0° |
| C17 | C16 | C21 | C20 | 0.5° | 0.4° |
| C17 | C16 | C21 | F22 | 179.7° | 179.7° |
| C17 | C16 | C21 | O15 | 178.8° | 179.6° |
| C17 | C16 | O15 | C12 | 113.3° | 5.7° |
| C16 | C17 | C18 | H18 | 179.4° | 180.0° |
| C20 | C21 | F22 | C16 | 179.8° | 179.9° |
| C20 | C21 | C16 | O15 | 179.4° | 180.0° |
| F22 | C21 | C16 | O15 | 0.9° | 0.1° |
| F22 | C21 | C20 | H20 | 0.2° | 0.1° |
| C21 | C16 | O15 | C12 | 67.8° | 174.0° |
| C21 | C16 | C17 | H17 | 179.2° | 179.7° |
| C16 | C21 | C20 | H20 | 179.9° | 180.0° |
| C16 | O15 | C12 | C11 | 177.0° | 67.4° |
| C16 | O15 | C12 | C13 | 3.0° | 113.0° |
| O15 | C16 | C17 | H17 | 0.3° | 0.1° |
| O15 | C12 | C11 | C13 | 180.0° | 179.7° |
| O15 | C12 | C11 | O14 | 0.1° | 0.0° |
| O15 | C12 | C11 | N10 | 179.4° | 180.0° |
| O15 | C12 | C13 | C8 | 179.8° | 179.7° |
| O15 | C12 | C13 | H13 | 0.3° | 0.0° |
| C12 | C11 | O14 | N10 | 179.5° | 180.0° |
| C12 | C11 | N10 | C24 | 179.9° | 180.0° |
| C12 | C11 | N10 | C9 | 0.7° | 0.0° |
| C11 | C12 | C13 | C8 | 0.2° | 0.6° |
| C11 | C12 | C13 | H13 | 179.7° | 179.7° |
| C13 | C12 | C11 | O14 | 179.9° | 179.7° |
| C13 | C12 | C11 | N10 | 0.6° | 0.3° |
| C12 | C13 | C8 | C9 | 0.0° | 0.6° |
| C12 | C13 | C8 | H13 | 180.0° | 179.7° |
| C12 | C13 | C8 | C6 | 180.0° | 179.8° |
| O14 | C11 | N10 | C24 | 0.4° | 0.0° |
| O14 | C11 | N10 | C9 | 179.8° | 180.0° |
| C11 | N10 | C24 | C9 | 179.3° | 180.0° |
| C11 | N10 | C9 | N5 | 179.7° | 179.9° |
| C11 | N10 | C9 | C8 | 0.4° | 0.0° |
| C11 | N10 | C24 | H24 | 99.2° | 0.0° |
| C11 | N10 | C24 | H24A | 20.8° | 120.0° |
| C11 | N10 | C24 | H24B | 140.8° | 120.0° |
| C24 | N10 | C9 | N5 | 0.3° | 0.1° |
| C24 | N10 | C9 | C8 | 179.8° | 180.0° |
| N10 | C24 | H24 | H24A | 120.0° | 120.0° |
| N10 | C24 | H24 | H24B | 120.0° | 120.0° |
| N10 | C24 | H24A | H24B | 120.0° | 120.0° |
| N10 | C9 | N5 | C8 | 179.8° | 179.9° |
| N10 | C9 | N5 | C4 | 179.8° | 180.0° |
| N10 | C9 | C8 | C13 | 0.1° | 0.3° |
| N10 | C9 | C8 | C6 | 179.9° | 179.9° |
| C9 | N10 | C24 | H24 | 80.2° | 180.0° |
| C9 | N10 | C24 | H24A | 159.9° | 60.0° |
| C9 | N10 | C24 | H24B | 39.8° | 59.9° |
| N5 | C9 | C8 | C13 | 179.9° | 179.6° |
| N5 | C9 | C8 | C6 | 0.0° | 0.0° |
| C9 | N5 | C4 | N7 | 0.1° | 0.0° |
| C9 | N5 | C4 | N1 | 180.0° | 179.9° |
| C8 | C9 | N5 | C4 | 0.0° | 0.1° |
| C9 | C8 | C13 | C6 | 179.9° | 179.7° |
| C9 | C8 | C6 | N7 | 0.0° | 0.0° |
| C9 | C8 | C13 | H13 | 180.0° | 179.7° |
| C9 | C8 | C6 | H6 | 180.0° | 180.0° |
| N5 | C4 | N7 | C6 | 0.1° | 0.1° |
| N5 | C4 | N7 | N1 | 179.9° | 179.9° |
| N5 | C4 | N1 | C2 | 11.3° | 180.0° |
| N5 | C4 | N1 | HN1 | 108.7° | 0.0° |
| C13 | C8 | C6 | N7 | 179.9° | 179.7° |
| C13 | C8 | C6 | H6 | 0.1° | 0.4° |
| C8 | C6 | N7 | H6 | 180.0° | 179.9° |
| C8 | C6 | N7 | C4 | 0.1° | 0.1° |
| C6 | C8 | C13 | H13 | 0.1° | 0.0° |
| C6 | N7 | C4 | N1 | 180.0° | 180.0° |
| N7 | C4 | N1 | C2 | 168.6° | 0.1° |
| C4 | N7 | C6 | H6 | 179.9° | 180.0° |
| N7 | C4 | N1 | HN1 | 71.4° | 180.0° |
| C4 | N1 | C2 | HN1 | 120.0° | 179.9° |
| C4 | N1 | C2 | C26 | 137.3° | 85.0° |
| C4 | N1 | C2 | C3 | 99.0° | 155.0° |
| C4 | N1 | C2 | H2 | 19.9° | 35.1° |
| N1 | C2 | C26 | C3 | 121.8° | 120.0° |
| N1 | C2 | C26 | H2 | 119.5° | 120.0° |
| N1 | C2 | C3 | H2 | 119.7° | 120.0° |
| N1 | C2 | C3 | N25 | 47.1° | 65.0° |
| N1 | C2 | C26 | H26 | 56.6° | 180.0° |
| N1 | C2 | C26 | H26A | 176.6° | 60.0° |
| N1 | C2 | C26 | H26B | 63.4° | 60.0° |
| N1 | C2 | C3 | H3 | 167.0° | 55.0° |
| N1 | C2 | C3 | H3A | 70.9° | 175.0° |
| C26 | C2 | C3 | H2 | 117.3° | 120.0° |
| C26 | C2 | C3 | N25 | 76.0° | 175.0° |
| C26 | C2 | N1 | HN1 | 102.7° | 95.0° |
| C2 | C26 | H26 | H26A | 120.0° | 120.0° |
| C2 | C26 | H26 | H26B | 120.0° | 120.0° |
| C2 | C26 | H26A | H26B | 120.0° | 120.0° |
| C26 | C2 | C3 | H3 | 44.0° | 65.0° |
| C26 | C2 | C3 | H3A | 166.0° | 55.0° |
| C2 | C3 | N25 | H3 | 120.0° | 120.0° |
| C2 | C3 | N25 | H3A | 117.9° | 120.1° |
| C2 | C3 | N25 | N30 | 114.6° | 90.0° |
| C2 | C3 | N25 | N27 | 66.5° | 90.3° |
| C3 | C2 | N1 | HN1 | 21.0° | 25.0° |
| C3 | C2 | C26 | H26 | 178.3° | 60.0° |
| C3 | C2 | C26 | H26A | 61.6° | 60.0° |
| C3 | C2 | C26 | H26B | 58.3° | 180.0° |
| C2 | C3 | H3 | H3A | 118.1° | 120.0° |
| C3 | N25 | N30 | N27 | 179.0° | 179.8° |
| C3 | N25 | N30 | C29 | 179.6° | 179.9° |
| C3 | N25 | N27 | N28 | 179.6° | 179.8° |
| N25 | C3 | C2 | H2 | 166.7° | 55.0° |
| N25 | C3 | H3 | H3A | 118.2° | 119.9° |
| N25 | N30 | C29 | N28 | 0.2° | 0.0° |
| N30 | N25 | N27 | N28 | 0.7° | 0.4° |
| N30 | N25 | C3 | H3 | 125.5° | 30.0° |
| N30 | N25 | C3 | H3A | 3.4° | 149.9° |
| N25 | N30 | C29 | H29 | 179.8° | 180.0° |
| N27 | N25 | N30 | C29 | 0.6° | 0.3° |
| N25 | N27 | N28 | C29 | 0.5° | 0.4° |
| N27 | N25 | C3 | H3 | 53.4° | 149.7° |
| N27 | N25 | C3 | H3A | 175.5° | 29.8° |
| N30 | C29 | N28 | H29 | 180.0° | 180.0° |
| N30 | C29 | N28 | N27 | 0.2° | 0.2° |
| N27 | N28 | C29 | H29 | 179.8° | 179.8° |
| H18 | C18 | C17 | H17 | 0.6° | 0.0° |
| H24 | C24 | H24A | H24B | 120.0° | 120.0° |
| HN1 | N1 | C2 | H2 | 139.9° | 145.0° |
| H2 | C2 | C26 | H26 | 63.0° | 60.0° |
| H2 | C2 | C26 | H26A | 57.1° | 179.9° |
| H2 | C2 | C26 | H26B | 177.1° | 60.0° |
| H2 | C2 | C3 | H3 | 73.3° | 175.0° |
| H2 | C2 | C3 | H3A | 48.8° | 65.0° |
| H26 | C26 | H26A | H26B | 120.0° | 120.0° |
