OTF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | O6 | doub | 1.21Å | 1.22Å | |
| C1 | N7 | sing | 1.35Å | 1.32Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C2 | C4 | sing | 1.53Å | 1.54Å | |
| C2 | F5 | sing | 1.40Å | 1.32Å | |
| C3 | C4 | sing | 1.53Å | 1.53Å | |
| C3 | C15 | sing | 1.51Å | 1.50Å | |
| C4 | C9 | sing | 1.51Å | 1.48Å | |
| N7 | O8 | sing | 1.42Å | 1.39Å | |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.41Å | Aromatic |
| C15 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C21 | sing | 1.48Å | 1.51Å | |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | N22 | sing | 1.33Å | 1.36Å | Aromatic |
| C21 | N26 | doub | 1.33Å | 1.36Å | Aromatic |
| N22 | C23 | doub | 1.32Å | 1.34Å | Aromatic |
| C23 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.39Å | 1.41Å | Aromatic |
| C24 | F27 | sing | 1.35Å | 1.36Å | |
| C25 | N26 | sing | 1.32Å | 1.35Å | Aromatic |
| N7 | H7 | sing | 0.97Å | 1.00Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| O8 | H8 | sing | 0.97Å | 0.95Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | O6 | 127.2° | 120.0° |
| C2 | C1 | N7 | 113.5° | 120.0° |
| C1 | C2 | C3 | 122.4° | 117.5° |
| C1 | C2 | C4 | 122.1° | 117.5° |
| C1 | C2 | F5 | 112.8° | 115.6° |
| O6 | C1 | N7 | 119.1° | 120.0° |
| C1 | N7 | O8 | 120.1° | 120.0° |
| C1 | N7 | H7 | 119.9° | 120.0° |
| C3 | C2 | C4 | 59.4° | 60.0° |
| C3 | C2 | F5 | 115.5° | 117.5° |
| C2 | C3 | C4 | 60.1° | 60.0° |
| C2 | C3 | C15 | 115.8° | 117.5° |
| C2 | C3 | H3 | 116.1° | 117.5° |
| C4 | C2 | F5 | 114.7° | 117.5° |
| C2 | C4 | C3 | 60.4° | 60.0° |
| C2 | C4 | C9 | 122.2° | 117.5° |
| C2 | C4 | H4 | 115.5° | 117.5° |
| C4 | C3 | C15 | 119.1° | 117.5° |
| C3 | C4 | C9 | 114.1° | 117.5° |
| C4 | C3 | H3 | 116.4° | 117.5° |
| C3 | C4 | H4 | 115.6° | 117.5° |
| C3 | C15 | C16 | 125.4° | 119.9° |
| C3 | C15 | C20 | 117.2° | 119.9° |
| C15 | C3 | H3 | 117.0° | 115.6° |
| C4 | C9 | C10 | 119.8° | 120.0° |
| C4 | C9 | C14 | 120.7° | 120.0° |
| C9 | C4 | H4 | 116.5° | 115.6° |
| O8 | N7 | H7 | 119.9° | 120.0° |
| N7 | O8 | H8 | 109.5° | 114.0° |
| C10 | C9 | C14 | 119.5° | 120.0° |
| C9 | C10 | C11 | 120.6° | 120.0° |
| C9 | C10 | H10 | 119.7° | 120.0° |
| C9 | C14 | C13 | 120.2° | 120.0° |
| C9 | C14 | H14 | 119.9° | 120.0° |
| C10 | C11 | C12 | 119.9° | 120.0° |
| C11 | C10 | H10 | 119.7° | 120.0° |
| C10 | C11 | H11 | 120.1° | 120.0° |
| C11 | C12 | C13 | 119.5° | 120.0° |
| C12 | C11 | H11 | 120.0° | 120.0° |
| C11 | C12 | H12 | 120.2° | 120.0° |
| C12 | C13 | C14 | 120.3° | 120.0° |
| C13 | C12 | H12 | 120.2° | 120.0° |
| C12 | C13 | H13 | 119.9° | 120.0° |
| C13 | C14 | H14 | 119.9° | 120.0° |
| C14 | C13 | H13 | 119.8° | 120.0° |
| C16 | C15 | C20 | 117.4° | 120.2° |
| C15 | C16 | C17 | 121.7° | 120.1° |
| C15 | C16 | H16 | 119.1° | 119.9° |
| C15 | C20 | C19 | 120.9° | 120.2° |
| C15 | C20 | H20 | 119.5° | 119.9° |
| C16 | C17 | C18 | 120.6° | 119.9° |
| C17 | C16 | H16 | 119.2° | 119.9° |
| C16 | C17 | H17 | 119.7° | 120.0° |
| C17 | C18 | C19 | 117.7° | 119.8° |
| C17 | C18 | C21 | 123.3° | 120.1° |
| C18 | C17 | H17 | 119.7° | 120.1° |
| C19 | C18 | C21 | 119.0° | 120.1° |
| C18 | C19 | C20 | 121.8° | 119.9° |
| C18 | C19 | H19 | 119.1° | 120.0° |
| C18 | C21 | N22 | 118.2° | 119.2° |
| C18 | C21 | N26 | 123.1° | 119.2° |
| C19 | C20 | H20 | 119.5° | 119.9° |
| C20 | C19 | H19 | 119.1° | 120.1° |
| N22 | C21 | N26 | 118.7° | 121.6° |
| C21 | N22 | C23 | 122.5° | 120.7° |
| C21 | N26 | C25 | 120.9° | 120.7° |
| N22 | C23 | C24 | 119.9° | 119.2° |
| N22 | C23 | H23 | 120.0° | 120.4° |
| C23 | C24 | C25 | 117.5° | 118.5° |
| C23 | C24 | F27 | 119.4° | 120.7° |
| C24 | C23 | H23 | 120.1° | 120.4° |
| C25 | C24 | F27 | 123.1° | 120.8° |
| C24 | C25 | N26 | 120.5° | 119.2° |
| C24 | C25 | H25 | 119.7° | 120.4° |
| N26 | C25 | H25 | 119.7° | 120.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | O6 | N7 | 175.5° | 179.6° |
| C1 | C2 | C3 | C4 | 110.9° | 107.5° |
| C1 | C2 | C3 | F5 | 144.3° | 145.1° |
| C1 | C2 | C4 | F5 | 142.4° | 145.0° |
| C1 | C2 | C3 | C15 | 138.9° | 145.1° |
| C1 | C2 | C4 | C9 | 10.0° | 0.0° |
| C2 | C1 | N7 | O8 | 173.0° | 180.0° |
| C2 | C1 | N7 | H7 | 7.0° | 0.1° |
| C1 | C2 | C3 | H3 | 4.1° | 0.0° |
| C1 | C2 | C4 | H4 | 142.3° | 145.0° |
| O6 | C1 | C2 | C3 | 6.3° | 5.2° |
| O6 | C1 | C2 | C4 | 65.5° | 63.4° |
| O6 | C1 | C2 | F5 | 151.5° | 150.9° |
| O6 | C1 | N7 | O8 | 3.0° | 0.3° |
| O6 | C1 | N7 | H7 | 176.9° | 179.7° |
| N7 | C1 | C2 | C3 | 169.3° | 174.4° |
| N7 | C1 | C2 | C4 | 118.8° | 116.9° |
| N7 | C1 | C2 | F5 | 24.2° | 28.7° |
| C1 | N7 | O8 | H7 | 180.0° | 180.0° |
| C1 | N7 | O8 | H8 | 1.5° | 180.0° |
| C3 | C2 | C4 | F5 | 106.2° | 107.5° |
| C2 | C3 | C4 | C15 | 104.7° | 107.5° |
| C2 | C3 | C4 | H3 | 106.4° | 107.5° |
| C2 | C3 | C15 | H3 | 142.7° | 145.7° |
| C3 | C2 | C4 | C9 | 101.4° | 107.5° |
| C2 | C3 | C15 | C16 | 61.3° | 126.0° |
| C2 | C3 | C15 | C20 | 118.0° | 54.2° |
| C3 | C2 | C4 | H4 | 106.3° | 107.5° |
| C2 | C4 | C9 | H4 | 152.0° | 145.7° |
| C2 | C4 | C9 | C10 | 120.9° | 112.2° |
| C2 | C4 | C9 | C14 | 61.7° | 68.1° |
| F5 | C2 | C3 | C15 | 5.3° | 0.0° |
| F5 | C2 | C4 | C9 | 152.5° | 145.0° |
| F5 | C2 | C3 | H3 | 148.3° | 145.1° |
| F5 | C2 | C4 | H4 | 0.1° | 0.0° |
| C4 | C3 | C15 | H3 | 148.7° | 145.6° |
| C3 | C4 | C9 | H4 | 138.9° | 145.8° |
| C3 | C4 | C9 | C10 | 51.8° | 179.2° |
| C3 | C4 | C9 | C14 | 130.8° | 0.5° |
| C4 | C3 | C15 | C16 | 7.3° | 165.3° |
| C4 | C3 | C15 | C20 | 173.4° | 14.4° |
| C15 | C3 | C4 | C9 | 140.5° | 145.0° |
| C3 | C15 | C16 | C20 | 179.3° | 179.7° |
| C3 | C15 | C16 | C17 | 179.6° | 180.0° |
| C3 | C15 | C20 | C19 | 179.5° | 179.7° |
| C15 | C3 | C4 | H4 | 1.3° | 0.1° |
| C3 | C15 | C16 | H16 | 0.4° | 0.0° |
| C3 | C15 | C20 | H20 | 0.6° | 0.0° |
| C4 | C9 | C10 | C14 | 177.4° | 179.7° |
| C4 | C9 | C10 | C11 | 178.7° | 180.0° |
| C4 | C9 | C14 | C13 | 178.9° | 179.8° |
| C9 | C4 | C3 | H3 | 8.3° | 0.1° |
| C4 | C9 | C10 | H10 | 1.3° | 0.1° |
| C4 | C9 | C14 | H14 | 1.1° | 0.1° |
| C9 | C10 | C11 | H10 | 180.0° | 180.0° |
| C9 | C10 | C11 | C12 | 0.6° | 0.1° |
| C10 | C9 | C14 | C13 | 1.5° | 0.5° |
| C10 | C9 | C4 | H4 | 87.1° | 33.4° |
| C10 | C9 | C14 | H14 | 178.5° | 179.7° |
| C9 | C10 | C11 | H11 | 179.4° | 179.9° |
| C14 | C9 | C10 | C11 | 1.3° | 0.3° |
| C9 | C14 | C13 | C12 | 1.2° | 0.5° |
| C9 | C14 | C13 | H14 | 180.0° | 179.7° |
| C14 | C9 | C4 | H4 | 90.3° | 146.2° |
| C14 | C9 | C10 | H10 | 178.7° | 179.7° |
| C9 | C14 | C13 | H13 | 178.8° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.2° | 0.0° |
| C10 | C11 | C12 | H12 | 179.8° | 180.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.5° | 0.2° |
| C12 | C11 | C10 | H10 | 179.4° | 180.0° |
| C11 | C12 | C13 | H13 | 179.5° | 179.9° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | H14 | 178.8° | 179.8° |
| C13 | C12 | C11 | H11 | 179.8° | 180.0° |
| C14 | C13 | C12 | H12 | 179.5° | 179.8° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.1° | 0.0° |
| C16 | C15 | C20 | C19 | 0.1° | 0.6° |
| C16 | C15 | C3 | H3 | 156.0° | 19.7° |
| C16 | C15 | C20 | H20 | 179.9° | 179.7° |
| C15 | C16 | C17 | H17 | 180.0° | 180.0° |
| C20 | C15 | C16 | C17 | 0.3° | 0.3° |
| C15 | C20 | C19 | C18 | 0.4° | 0.6° |
| C15 | C20 | C19 | H20 | 180.0° | 179.7° |
| C20 | C15 | C3 | H3 | 24.7° | 160.0° |
| C20 | C15 | C16 | H16 | 179.7° | 179.7° |
| C15 | C20 | C19 | H19 | 179.6° | 179.7° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 0.5° | 0.1° |
| C16 | C17 | C18 | C21 | 179.1° | 180.0° |
| C17 | C18 | C19 | C21 | 178.6° | 179.9° |
| C17 | C18 | C19 | C20 | 0.7° | 0.4° |
| C17 | C18 | C21 | N22 | 172.7° | 180.0° |
| C17 | C18 | C21 | N26 | 9.3° | 0.2° |
| C18 | C17 | C16 | H16 | 180.0° | 180.0° |
| C17 | C18 | C19 | H19 | 179.3° | 180.0° |
| C18 | C19 | C20 | H19 | 180.0° | 179.7° |
| C19 | C18 | C21 | N22 | 8.8° | 0.1° |
| C19 | C18 | C21 | N26 | 169.2° | 179.7° |
| C18 | C19 | C20 | H20 | 179.6° | 179.7° |
| C19 | C18 | C17 | H17 | 179.5° | 180.0° |
| C21 | C18 | C19 | C20 | 179.3° | 179.8° |
| C18 | C21 | N22 | N26 | 178.2° | 179.8° |
| C18 | C21 | N22 | C23 | 179.3° | 179.9° |
| C18 | C21 | N26 | C25 | 179.1° | 179.7° |
| C21 | C18 | C17 | H17 | 1.0° | 0.1° |
| C21 | C18 | C19 | H19 | 0.7° | 0.1° |
| C21 | N22 | C23 | C24 | 0.6° | 0.1° |
| N22 | C21 | N26 | C25 | 1.0° | 0.5° |
| C21 | N22 | C23 | H23 | 179.4° | 180.0° |
| N26 | C21 | N22 | C23 | 1.1° | 0.3° |
| C21 | N26 | C25 | C24 | 0.5° | 0.5° |
| C21 | N26 | C25 | H25 | 179.5° | 179.8° |
| N22 | C23 | C24 | H23 | 180.0° | 179.9° |
| N22 | C23 | C24 | C25 | 0.1° | 0.1° |
| N22 | C23 | C24 | F27 | 179.9° | 180.0° |
| C23 | C24 | C25 | F27 | 179.9° | 179.9° |
| C23 | C24 | C25 | N26 | 0.0° | 0.3° |
| C23 | C24 | C25 | H25 | 180.0° | 180.0° |
| C24 | C25 | N26 | H25 | 180.0° | 179.8° |
| C25 | C24 | C23 | H23 | 180.0° | 180.0° |
| F27 | C24 | C25 | N26 | 179.9° | 179.8° |
| F27 | C24 | C23 | H23 | 0.1° | 0.1° |
| F27 | C24 | C25 | H25 | 0.1° | 0.0° |
| H7 | N7 | O8 | H8 | 178.5° | 0.0° |
| H3 | C3 | C4 | H4 | 147.6° | 145.0° |
| H10 | C10 | C11 | H11 | 0.6° | 0.0° |
| H14 | C14 | C13 | H13 | 1.2° | 0.1° |
| H11 | C11 | C12 | H12 | 0.2° | 0.0° |
| H12 | C12 | C13 | H13 | 0.5° | 0.0° |
| H16 | C16 | C17 | H17 | 0.0° | 0.0° |
| H20 | C20 | C19 | H19 | 0.4° | 0.0° |
