319
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C6 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C12 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | N21 | sing | 1.32Å | 1.36Å | Aromatic |
| C11 | C20 | sing | 1.51Å | 1.49Å | |
| C12 | N23 | sing | 1.40Å | 1.41Å | |
| C13 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | O27 | sing | 1.36Å | 1.38Å | |
| C14 | O27 | sing | 1.36Å | 1.39Å | |
| C15 | F28 | sing | 1.35Å | 1.34Å | |
| C16 | F29 | sing | 1.35Å | 1.35Å | |
| C17 | N21 | doub | 1.32Å | 1.36Å | Aromatic |
| C17 | N22 | sing | 1.39Å | 1.42Å | |
| C18 | C20 | sing | 1.51Å | 1.51Å | |
| C18 | N24 | sing | 1.35Å | 1.39Å | |
| C18 | O25 | doub | 1.21Å | 1.22Å | |
| C19 | N23 | sing | 1.35Å | 1.38Å | |
| C19 | N24 | sing | 1.35Å | 1.38Å | |
| C19 | O26 | doub | 1.22Å | 1.22Å | |
| 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 | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å | |
| N22 | HN2A | sing | 0.97Å | 1.00Å | |
| N23 | HN23 | sing | 0.97Å | 1.00Å | |
| N24 | HN24 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C1 | C11 | 119.4° | 120.0° |
| C1 | C5 | C15 | 119.6° | 120.0° |
| C5 | C1 | H1 | 120.3° | 120.0° |
| C1 | C5 | H5 | 120.2° | 120.0° |
| C1 | C11 | C2 | 120.8° | 120.0° |
| C1 | C11 | C20 | 118.9° | 120.0° |
| C11 | C1 | H1 | 120.3° | 120.0° |
| C6 | C2 | C11 | 119.5° | 120.0° |
| C2 | C6 | C15 | 118.7° | 120.0° |
| C6 | C2 | H2 | 120.3° | 120.0° |
| C2 | C6 | H6 | 120.7° | 120.0° |
| C2 | C11 | C20 | 120.3° | 120.0° |
| C11 | C2 | H2 | 120.2° | 120.0° |
| C4 | C3 | C12 | 119.7° | 120.0° |
| C3 | C4 | C13 | 120.3° | 120.0° |
| C4 | C3 | H3 | 120.1° | 120.0° |
| C3 | C4 | H4 | 119.8° | 120.0° |
| C3 | C12 | C8 | 119.7° | 120.1° |
| C3 | C12 | N23 | 118.5° | 120.0° |
| C12 | C3 | H3 | 120.1° | 120.0° |
| C4 | C13 | C16 | 119.7° | 120.1° |
| C4 | C13 | O27 | 120.9° | 120.0° |
| C13 | C4 | H4 | 119.9° | 120.0° |
| C5 | C15 | C6 | 122.0° | 119.9° |
| C5 | C15 | F28 | 118.5° | 120.0° |
| C15 | C5 | H5 | 120.2° | 120.0° |
| C6 | C15 | F28 | 119.5° | 120.0° |
| C15 | C6 | H6 | 120.7° | 120.0° |
| C10 | C7 | C14 | 118.1° | 119.3° |
| C7 | C10 | N21 | 124.0° | 120.9° |
| C10 | C7 | H7 | 121.0° | 120.3° |
| C7 | C10 | H10 | 118.0° | 119.6° |
| C7 | C14 | C9 | 119.0° | 118.4° |
| C7 | C14 | O27 | 124.7° | 120.8° |
| C14 | C7 | H7 | 120.9° | 120.4° |
| C12 | C8 | C16 | 120.4° | 119.9° |
| C8 | C12 | N23 | 121.8° | 120.0° |
| C12 | C8 | H8 | 119.8° | 120.1° |
| C8 | C16 | C13 | 120.3° | 120.0° |
| C8 | C16 | F29 | 118.5° | 120.0° |
| C16 | C8 | H8 | 119.8° | 120.0° |
| C14 | C9 | C17 | 119.6° | 119.0° |
| C9 | C14 | O27 | 116.3° | 120.8° |
| C14 | C9 | H9 | 120.2° | 120.5° |
| C9 | C17 | N21 | 121.6° | 120.6° |
| C9 | C17 | N22 | 119.2° | 119.7° |
| C17 | C9 | H9 | 120.2° | 120.5° |
| C10 | N21 | C17 | 117.7° | 121.8° |
| N21 | C10 | H10 | 118.0° | 119.5° |
| C11 | C20 | C18 | 110.1° | 109.4° |
| C11 | C20 | H20 | 109.3° | 109.5° |
| C11 | C20 | H20A | 109.1° | 109.5° |
| C12 | N23 | C19 | 124.7° | 120.0° |
| C12 | N23 | HN23 | 117.6° | 120.0° |
| C16 | C13 | O27 | 119.5° | 120.0° |
| C13 | C16 | F29 | 121.2° | 120.0° |
| C13 | O27 | C14 | 117.4° | 118.0° |
| N21 | C17 | N22 | 119.2° | 119.7° |
| C17 | N22 | HN22 | 109.5° | 120.0° |
| C17 | N22 | HN2A | 109.5° | 120.0° |
| C20 | C18 | N24 | 109.9° | 120.0° |
| C20 | C18 | O25 | 123.4° | 120.0° |
| C18 | C20 | H20 | 109.3° | 109.4° |
| C18 | C20 | H20A | 109.2° | 109.5° |
| N24 | C18 | O25 | 123.1° | 120.0° |
| C18 | N24 | C19 | 126.6° | 120.0° |
| C18 | N24 | HN24 | 116.7° | 120.0° |
| N23 | C19 | N24 | 114.0° | 120.0° |
| N23 | C19 | O26 | 127.0° | 119.9° |
| C19 | N23 | HN23 | 117.7° | 120.0° |
| N24 | C19 | O26 | 119.0° | 120.1° |
| C19 | N24 | HN24 | 116.7° | 120.0° |
| H20 | C20 | H20A | 109.9° | 109.5° |
| HN22 | N22 | HN2A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C1 | C11 | H1 | 180.0° | 179.7° |
| C5 | C1 | C11 | C2 | 0.8° | 0.1° |
| C1 | C5 | C15 | H5 | 180.0° | 179.9° |
| C1 | C5 | C15 | C6 | 0.0° | 0.0° |
| C5 | C1 | C11 | C20 | 179.8° | 179.9° |
| C1 | C5 | C15 | F28 | 180.0° | 180.0° |
| C1 | C11 | C2 | C6 | 0.4° | 0.1° |
| C1 | C11 | C2 | C20 | 179.0° | 179.9° |
| C11 | C1 | C5 | C15 | 0.6° | 0.1° |
| C1 | C11 | C20 | C18 | 97.8° | 90.1° |
| C1 | C11 | C2 | H2 | 179.6° | 180.0° |
| C11 | C1 | C5 | H5 | 179.4° | 180.0° |
| C1 | C11 | C20 | H20 | 22.3° | 150.0° |
| C1 | C11 | C20 | H20A | 142.5° | 29.9° |
| C6 | C2 | C11 | H2 | 180.0° | 179.9° |
| C2 | C6 | C15 | C5 | 0.4° | 0.0° |
| C2 | C6 | C15 | H6 | 180.0° | 180.0° |
| C6 | C2 | C11 | C20 | 179.4° | 179.9° |
| C2 | C6 | C15 | F28 | 179.6° | 180.0° |
| C11 | C2 | C6 | C15 | 0.2° | 0.1° |
| C2 | C11 | C20 | C18 | 81.2° | 90.1° |
| C2 | C11 | C1 | H1 | 179.2° | 179.7° |
| C11 | C2 | C6 | H6 | 179.8° | 179.9° |
| C2 | C11 | C20 | H20 | 158.7° | 29.8° |
| C2 | C11 | C20 | H20A | 38.5° | 149.9° |
| C4 | C3 | C12 | H3 | 180.0° | 179.7° |
| C3 | C4 | C13 | H4 | 180.0° | 180.0° |
| C4 | C3 | C12 | C8 | 0.7° | 0.0° |
| C4 | C3 | C12 | N23 | 179.7° | 180.0° |
| C3 | C4 | C13 | C16 | 0.7° | 0.0° |
| C3 | C4 | C13 | O27 | 179.3° | 179.9° |
| C12 | C3 | C4 | C13 | 1.2° | 0.0° |
| C3 | C12 | C8 | N23 | 179.6° | 180.0° |
| C3 | C12 | C8 | C16 | 0.2° | 0.0° |
| C3 | C12 | N23 | C19 | 169.0° | 35.8° |
| C12 | C3 | C4 | H4 | 178.8° | 180.0° |
| C3 | C12 | C8 | H8 | 179.8° | 180.0° |
| C3 | C12 | N23 | HN23 | 11.0° | 144.1° |
| C4 | C13 | C16 | C8 | 0.1° | 0.0° |
| C4 | C13 | C16 | O27 | 180.0° | 179.9° |
| C4 | C13 | O27 | C14 | 78.5° | 5.4° |
| C4 | C13 | C16 | F29 | 179.7° | 180.0° |
| C13 | C4 | C3 | H3 | 178.8° | 179.7° |
| C5 | C15 | C6 | F28 | 180.0° | 179.9° |
| C15 | C5 | C1 | H1 | 179.4° | 179.7° |
| C5 | C15 | C6 | H6 | 179.6° | 180.0° |
| C15 | C6 | C2 | H2 | 179.8° | 180.0° |
| C6 | C15 | C5 | H5 | 180.0° | 180.0° |
| C10 | C7 | C14 | H7 | 180.0° | 179.8° |
| C10 | C7 | C14 | C9 | 0.1° | 0.1° |
| C7 | C10 | N21 | H10 | 180.0° | 180.0° |
| C10 | C7 | C14 | O27 | 179.8° | 180.0° |
| C7 | C10 | N21 | C17 | 0.3° | 0.0° |
| C7 | C14 | C9 | O27 | 179.7° | 179.9° |
| C7 | C14 | C9 | C17 | 0.2° | 0.0° |
| C14 | C7 | C10 | N21 | 0.4° | 0.0° |
| C7 | C14 | O27 | C13 | 23.1° | 103.7° |
| C7 | C14 | C9 | H9 | 179.8° | 180.0° |
| C14 | C7 | C10 | H10 | 179.6° | 180.0° |
| C12 | C8 | C16 | H8 | 180.0° | 180.0° |
| C12 | C8 | C16 | C13 | 0.6° | 0.0° |
| C12 | C8 | C16 | F29 | 179.3° | 180.0° |
| C8 | C12 | N23 | C19 | 10.6° | 144.2° |
| C8 | C12 | C3 | H3 | 179.3° | 179.7° |
| C8 | C12 | N23 | HN23 | 169.4° | 35.8° |
| C16 | C8 | C12 | N23 | 179.4° | 180.0° |
| C8 | C16 | C13 | F29 | 179.9° | 180.0° |
| C8 | C16 | C13 | O27 | 179.8° | 179.9° |
| C14 | C9 | C17 | H9 | 180.0° | 180.0° |
| C9 | C14 | O27 | C13 | 157.2° | 76.2° |
| C14 | C9 | C17 | N21 | 0.3° | 0.0° |
| C14 | C9 | C17 | N22 | 180.0° | 180.0° |
| C9 | C14 | C7 | H7 | 179.9° | 179.7° |
| C9 | C17 | N21 | C10 | 0.0° | 0.0° |
| C17 | C9 | C14 | O27 | 179.5° | 180.0° |
| C9 | C17 | N21 | N22 | 179.7° | 180.0° |
| C9 | C17 | N22 | HN22 | 103.5° | 0.0° |
| C9 | C17 | N22 | HN2A | 16.5° | 180.0° |
| C10 | N21 | C17 | N22 | 179.7° | 180.0° |
| N21 | C10 | C7 | H7 | 179.6° | 179.8° |
| C11 | C20 | C18 | H20 | 120.0° | 119.9° |
| C11 | C20 | C18 | H20A | 119.7° | 120.0° |
| C11 | C20 | C18 | N24 | 176.1° | 180.0° |
| C11 | C20 | C18 | O25 | 17.0° | 0.0° |
| C20 | C11 | C1 | H1 | 0.2° | 0.2° |
| C20 | C11 | C2 | H2 | 0.6° | 0.1° |
| C11 | C20 | H20 | H20A | 119.7° | 120.1° |
| C12 | N23 | C19 | HN23 | 180.0° | 180.0° |
| C12 | N23 | C19 | N24 | 152.1° | 175.5° |
| C12 | N23 | C19 | O26 | 27.6° | 4.5° |
| N23 | C12 | C3 | H3 | 0.3° | 0.3° |
| N23 | C12 | C8 | H8 | 0.6° | 0.0° |
| C16 | C13 | O27 | C14 | 101.5° | 174.7° |
| C16 | C13 | C4 | H4 | 179.2° | 180.0° |
| C13 | C16 | C8 | H8 | 179.4° | 180.0° |
| O27 | C13 | C16 | F29 | 0.3° | 0.1° |
| O27 | C13 | C4 | H4 | 0.8° | 0.1° |
| O27 | C14 | C7 | H7 | 0.2° | 0.2° |
| O27 | C14 | C9 | H9 | 0.5° | 0.1° |
| F28 | C15 | C5 | H5 | 0.0° | 0.1° |
| F28 | C15 | C6 | H6 | 0.4° | 0.0° |
| F29 | C16 | C8 | H8 | 0.7° | 0.0° |
| N21 | C17 | C9 | H9 | 179.7° | 180.0° |
| C17 | N21 | C10 | H10 | 179.7° | 180.0° |
| N21 | C17 | N22 | HN22 | 76.3° | 180.0° |
| N21 | C17 | N22 | HN2A | 163.7° | 0.0° |
| N22 | C17 | C9 | H9 | 0.0° | 0.0° |
| C17 | N22 | HN22 | HN2A | 120.0° | 179.9° |
| C20 | C18 | N24 | O25 | 159.2° | 180.0° |
| C20 | C18 | N24 | C19 | 169.5° | 179.9° |
| C18 | C20 | H20 | H20A | 119.8° | 120.0° |
| C20 | C18 | N24 | HN24 | 10.5° | 0.0° |
| C18 | N24 | C19 | N23 | 2.0° | 180.0° |
| C18 | N24 | C19 | HN24 | 180.0° | 180.0° |
| C18 | N24 | C19 | O26 | 178.2° | 0.1° |
| N24 | C18 | C20 | H20 | 56.1° | 60.0° |
| N24 | C18 | C20 | H20A | 64.2° | 60.0° |
| O25 | C18 | N24 | C19 | 10.3° | 0.0° |
| O25 | C18 | C20 | H20 | 103.0° | 120.0° |
| O25 | C18 | C20 | H20A | 136.7° | 120.0° |
| O25 | C18 | N24 | HN24 | 169.7° | 180.0° |
| N23 | C19 | N24 | O26 | 179.8° | 179.9° |
| N23 | C19 | N24 | HN24 | 178.0° | 0.0° |
| N24 | C19 | N23 | HN23 | 27.9° | 4.5° |
| O26 | C19 | N23 | HN23 | 152.4° | 175.4° |
| O26 | C19 | N24 | HN24 | 1.8° | 180.0° |
| H1 | C1 | C5 | H5 | 0.6° | 0.3° |
| H2 | C2 | C6 | H6 | 0.2° | 0.0° |
| H3 | C3 | C4 | H4 | 1.2° | 0.3° |
| H7 | C7 | C10 | H10 | 0.4° | 0.2° |
