55F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | sing | 1.40Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| N3 | C2 | doub | 1.31Å | 1.38Å | Aromatic |
| C4 | N3 | sing | 1.34Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.45Å | Aromatic |
| C5 | N6 | sing | 1.34Å | 1.37Å | Aromatic |
| N6 | C1 | doub | 1.31Å | 1.37Å | Aromatic |
| C7 | C4 | doub | 1.41Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | sing | 1.36Å | 1.42Å | Aromatic |
| C8 | C9 | doub | 1.41Å | 1.42Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | C5 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C9 | sing | 1.48Å | 1.46Å | Aromatic |
| C11 | N15 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.41Å | Aromatic |
| N13 | C12 | sing | 1.35Å | 1.39Å | Aromatic |
| N13 | C14 | doub | 1.31Å | 1.30Å | Aromatic |
| C14 | N22 | sing | 1.39Å | 1.38Å | |
| C14 | N15 | sing | 1.36Å | 1.37Å | Aromatic |
| C16 | C12 | sing | 1.48Å | 1.47Å | Aromatic |
| C16 | C17 | sing | 1.39Å | 1.41Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | N21 | sing | 1.32Å | 1.38Å | Aromatic |
| N21 | C16 | doub | 1.33Å | 1.38Å | Aromatic |
| N22 | C25 | sing | 1.35Å | 1.40Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å | |
| C23 | C20 | sing | 1.51Å | 1.50Å | |
| C23 | H23 | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| F24 | C19 | sing | 1.35Å | 1.33Å | |
| C25 | O26 | doub | 1.21Å | 1.24Å | |
| C27 | C25 | sing | 1.51Å | 1.51Å | |
| C27 | H27 | sing | 1.09Å | 1.10Å | |
| C27 | H27A | sing | 1.09Å | 1.10Å | |
| C27 | H27B | sing | 1.09Å | 1.10Å | |
| N15 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| H1 | C1 | C2 | 119.3° | 119.7° |
| H1 | C1 | N6 | 119.2° | 119.7° |
| C1 | C2 | H2 | 119.1° | 119.6° |
| C1 | C2 | N3 | 121.8° | 120.8° |
| C2 | C1 | N6 | 121.5° | 120.7° |
| H2 | C2 | N3 | 119.1° | 119.6° |
| C2 | N3 | C4 | 117.7° | 119.7° |
| N3 | C4 | C5 | 120.5° | 119.5° |
| N3 | C4 | C7 | 120.1° | 120.8° |
| C4 | C5 | N6 | 120.5° | 119.6° |
| C5 | C4 | C7 | 119.4° | 119.7° |
| C4 | C5 | C10 | 119.4° | 119.5° |
| C5 | N6 | C1 | 118.0° | 119.7° |
| N6 | C5 | C10 | 120.1° | 120.9° |
| C4 | C7 | H7 | 119.7° | 120.0° |
| C4 | C7 | C8 | 120.6° | 120.1° |
| H7 | C7 | C8 | 119.7° | 119.9° |
| C7 | C8 | C9 | 120.2° | 120.8° |
| C7 | C8 | H8 | 119.9° | 119.6° |
| C9 | C8 | H8 | 119.9° | 119.6° |
| C8 | C9 | C10 | 118.8° | 120.5° |
| C8 | C9 | C11 | 122.4° | 119.8° |
| C9 | C10 | C5 | 121.6° | 119.5° |
| C9 | C10 | H10 | 119.2° | 120.3° |
| C10 | C9 | C11 | 118.8° | 119.8° |
| C5 | C10 | H10 | 119.2° | 120.2° |
| C9 | C11 | N15 | 120.4° | 126.8° |
| C9 | C11 | C12 | 136.2° | 126.8° |
| N15 | C11 | C12 | 103.4° | 106.3° |
| C11 | N15 | C14 | 109.8° | 107.2° |
| C11 | N15 | H15 | 125.1° | 126.4° |
| C11 | C12 | N13 | 109.3° | 107.6° |
| C11 | C12 | C16 | 130.8° | 126.2° |
| C12 | N13 | C14 | 107.5° | 109.6° |
| N13 | C12 | C16 | 119.9° | 126.2° |
| N13 | C14 | N22 | 128.0° | 125.3° |
| N13 | C14 | N15 | 109.9° | 109.3° |
| N22 | C14 | N15 | 122.1° | 125.4° |
| C14 | N22 | C25 | 123.9° | 120.0° |
| C14 | N22 | HN22 | 118.1° | 120.0° |
| C14 | N15 | H15 | 125.1° | 126.4° |
| C12 | C16 | C17 | 121.3° | 119.7° |
| C12 | C16 | N21 | 117.5° | 119.7° |
| C16 | C17 | H17 | 120.5° | 120.5° |
| C16 | C17 | C18 | 119.0° | 119.1° |
| C17 | C16 | N21 | 121.2° | 120.6° |
| H17 | C17 | C18 | 120.5° | 120.4° |
| C17 | C18 | H18 | 120.0° | 120.7° |
| C17 | C18 | C19 | 120.0° | 118.5° |
| H18 | C18 | C19 | 120.0° | 120.8° |
| C18 | C19 | C20 | 119.2° | 119.4° |
| C18 | C19 | F24 | 119.7° | 120.3° |
| C19 | C20 | N21 | 121.9° | 120.9° |
| C19 | C20 | C23 | 120.2° | 119.6° |
| C20 | C19 | F24 | 121.1° | 120.4° |
| C20 | N21 | C16 | 118.8° | 121.6° |
| N21 | C20 | C23 | 117.9° | 119.6° |
| C25 | N22 | HN22 | 118.1° | 120.1° |
| N22 | C25 | O26 | 129.1° | 120.0° |
| N22 | C25 | C27 | 111.0° | 120.0° |
| C20 | C23 | H23 | 109.5° | 109.4° |
| C20 | C23 | H23A | 109.5° | 109.5° |
| C20 | C23 | H23B | 109.4° | 109.5° |
| H23 | C23 | H23A | 109.5° | 109.5° |
| H23 | C23 | H23B | 109.4° | 109.4° |
| H23A | C23 | H23B | 109.5° | 109.5° |
| O26 | C25 | C27 | 119.8° | 120.0° |
| C25 | C27 | H27 | 109.5° | 109.5° |
| C25 | C27 | H27A | 109.5° | 109.5° |
| C25 | C27 | H27B | 109.5° | 109.5° |
| H27 | C27 | H27A | 109.4° | 109.4° |
| H27 | C27 | H27B | 109.5° | 109.4° |
| H27A | C27 | H27B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| H1 | C1 | C2 | N6 | 180.0° | 179.7° |
| H1 | C1 | C2 | H2 | 0.1° | 0.0° |
| H1 | C1 | C2 | N3 | 179.9° | 180.0° |
| H1 | C1 | N6 | C5 | 180.0° | 179.7° |
| C1 | C2 | H2 | N3 | 180.0° | 180.0° |
| C1 | C2 | N3 | C4 | 0.1° | 0.1° |
| C2 | C1 | N6 | C5 | 0.0° | 0.5° |
| H2 | C2 | N3 | C4 | 180.0° | 180.0° |
| H2 | C2 | C1 | N6 | 179.9° | 179.7° |
| C2 | N3 | C4 | C5 | 0.0° | 0.1° |
| N3 | C2 | C1 | N6 | 0.1° | 0.3° |
| C2 | N3 | C4 | C7 | 179.9° | 180.0° |
| N3 | C4 | C5 | C7 | 179.9° | 179.9° |
| N3 | C4 | C5 | N6 | 0.1° | 0.2° |
| N3 | C4 | C7 | H7 | 0.2° | 0.1° |
| N3 | C4 | C7 | C8 | 179.8° | 180.0° |
| N3 | C4 | C5 | C10 | 179.8° | 180.0° |
| C4 | C5 | N6 | C10 | 179.9° | 179.8° |
| C4 | C5 | N6 | C1 | 0.1° | 0.5° |
| C5 | C4 | C7 | H7 | 179.9° | 180.0° |
| C5 | C4 | C7 | C8 | 0.1° | 0.1° |
| C4 | C5 | C10 | C9 | 0.1° | 0.0° |
| C4 | C5 | C10 | H10 | 179.9° | 179.9° |
| N6 | C5 | C4 | C7 | 180.0° | 179.7° |
| N6 | C5 | C10 | C9 | 179.8° | 179.8° |
| N6 | C5 | C10 | H10 | 0.2° | 0.3° |
| C1 | N6 | C5 | C10 | 179.8° | 179.7° |
| C4 | C7 | H7 | C8 | 180.0° | 179.9° |
| C4 | C7 | C8 | C9 | 0.0° | 0.1° |
| C4 | C7 | C8 | H8 | 180.0° | 179.9° |
| C7 | C4 | C5 | C10 | 0.1° | 0.0° |
| H7 | C7 | C8 | C9 | 179.9° | 180.0° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.2° | 0.0° |
| C7 | C8 | C9 | C11 | 179.2° | 180.0° |
| C8 | C9 | C10 | C11 | 179.4° | 180.0° |
| C8 | C9 | C10 | C5 | 0.2° | 0.0° |
| C8 | C9 | C10 | H10 | 179.8° | 180.0° |
| C8 | C9 | C11 | N15 | 143.9° | 135.0° |
| C8 | C9 | C11 | C12 | 37.0° | 44.7° |
| H8 | C8 | C9 | C10 | 179.8° | 180.0° |
| H8 | C8 | C9 | C11 | 0.8° | 0.0° |
| C9 | C10 | C5 | H10 | 180.0° | 179.9° |
| C10 | C9 | C11 | N15 | 36.7° | 45.0° |
| C10 | C9 | C11 | C12 | 142.4° | 135.3° |
| C5 | C10 | C9 | C11 | 179.2° | 179.9° |
| H10 | C10 | C9 | C11 | 0.8° | 0.0° |
| C9 | C11 | N15 | C12 | 179.4° | 179.7° |
| C9 | C11 | C12 | N13 | 179.3° | 180.0° |
| C9 | C11 | N15 | C14 | 179.4° | 179.9° |
| C9 | C11 | C12 | C16 | 0.3° | 0.0° |
| C9 | C11 | N15 | H15 | 0.7° | 0.0° |
| N15 | C11 | C12 | N13 | 0.1° | 0.3° |
| C11 | N15 | C14 | N13 | 0.1° | 0.4° |
| C11 | N15 | C14 | N22 | 179.5° | 179.9° |
| C11 | N15 | C14 | H15 | 180.0° | 179.8° |
| N15 | C11 | C12 | C16 | 179.5° | 179.8° |
| C11 | C12 | N13 | C16 | 179.7° | 179.9° |
| C11 | C12 | N13 | C14 | 0.2° | 0.0° |
| C12 | C11 | N15 | C14 | 0.0° | 0.4° |
| C11 | C12 | C16 | C17 | 37.7° | 155.0° |
| C11 | C12 | C16 | N21 | 143.2° | 25.2° |
| C12 | C11 | N15 | H15 | 180.0° | 179.8° |
| C12 | N13 | C14 | N22 | 179.5° | 180.0° |
| C12 | N13 | C14 | N15 | 0.2° | 0.2° |
| N13 | C12 | C16 | C17 | 141.9° | 25.1° |
| N13 | C12 | C16 | N21 | 37.2° | 154.7° |
| N13 | C14 | N22 | N15 | 179.6° | 179.7° |
| C14 | N13 | C12 | C16 | 179.5° | 180.0° |
| N13 | C14 | N22 | C25 | 166.8° | 180.0° |
| N13 | C14 | N22 | HN22 | 13.2° | 0.0° |
| N13 | C14 | N15 | H15 | 179.9° | 179.8° |
| C14 | N22 | C25 | HN22 | 180.0° | 179.9° |
| C14 | N22 | C25 | O26 | 0.1° | 0.0° |
| C14 | N22 | C25 | C27 | 179.8° | 180.0° |
| N22 | C14 | N15 | H15 | 0.5° | 0.0° |
| N15 | C14 | N22 | C25 | 12.8° | 0.4° |
| N15 | C14 | N22 | HN22 | 167.2° | 179.7° |
| C12 | C16 | C17 | N21 | 179.1° | 179.8° |
| C12 | C16 | C17 | H17 | 0.3° | 0.0° |
| C12 | C16 | C17 | C18 | 179.7° | 180.0° |
| C12 | C16 | N21 | C20 | 179.5° | 179.8° |
| C16 | C17 | H17 | C18 | 180.0° | 179.9° |
| C16 | C17 | C18 | H18 | 179.6° | 180.0° |
| C16 | C17 | C18 | C19 | 0.4° | 0.0° |
| C17 | C16 | N21 | C20 | 0.4° | 0.4° |
| H17 | C17 | C18 | H18 | 0.4° | 0.1° |
| H17 | C17 | C18 | C19 | 179.6° | 180.0° |
| H17 | C17 | C16 | N21 | 179.4° | 179.8° |
| C17 | C18 | H18 | C19 | 180.0° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.0° |
| C18 | C17 | C16 | N21 | 0.6° | 0.2° |
| C17 | C18 | C19 | F24 | 180.0° | 180.0° |
| H18 | C18 | C19 | C20 | 180.0° | 180.0° |
| H18 | C18 | C19 | F24 | 0.1° | 0.0° |
| C18 | C19 | C20 | F24 | 179.9° | 180.0° |
| C18 | C19 | C20 | N21 | 0.2° | 0.2° |
| C18 | C19 | C20 | C23 | 179.7° | 180.0° |
| C19 | C20 | N21 | C23 | 179.9° | 179.8° |
| C19 | C20 | N21 | C16 | 0.0° | 0.4° |
| C19 | C20 | C23 | H23 | 34.1° | 90.0° |
| C19 | C20 | C23 | H23A | 85.9° | 150.0° |
| C19 | C20 | C23 | H23B | 154.1° | 30.0° |
| N21 | C20 | C23 | H23 | 146.0° | 89.8° |
| N21 | C20 | C23 | H23A | 94.0° | 30.2° |
| N21 | C20 | C23 | H23B | 26.0° | 150.2° |
| N21 | C20 | C19 | F24 | 179.8° | 179.8° |
| C16 | N21 | C20 | C23 | 179.9° | 179.7° |
| N22 | C25 | O26 | C27 | 179.9° | 180.0° |
| N22 | C25 | C27 | H27 | 25.9° | 0.0° |
| N22 | C25 | C27 | H27A | 94.1° | 120.0° |
| N22 | C25 | C27 | H27B | 145.9° | 120.0° |
| HN22 | N22 | C25 | O26 | 179.9° | 179.9° |
| HN22 | N22 | C25 | C27 | 0.2° | 0.1° |
| C20 | C23 | H23 | H23A | 120.0° | 120.0° |
| C20 | C23 | H23 | H23B | 120.0° | 120.0° |
| C20 | C23 | H23A | H23B | 120.0° | 120.1° |
| C23 | C20 | C19 | F24 | 0.4° | 0.0° |
| H23 | C23 | H23A | H23B | 120.0° | 120.0° |
| O26 | C25 | C27 | H27 | 154.2° | 180.0° |
| O26 | C25 | C27 | H27A | 85.8° | 60.1° |
| O26 | C25 | C27 | H27B | 34.2° | 60.0° |
| C25 | C27 | H27 | H27A | 120.0° | 120.0° |
| C25 | C27 | H27 | H27B | 120.0° | 120.0° |
| C25 | C27 | H27A | H27B | 120.0° | 120.1° |
| H27 | C27 | H27A | H27B | 120.0° | 119.9° |
