A1B77
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F | C | sing | 1.35Å | 1.35Å | |
| C2 | N | sing | 1.47Å | 1.48Å | |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | N | sing | 1.47Å | 1.47Å | |
| N | C3 | sing | 1.47Å | 1.46Å | |
| C6 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.40Å | Aromatic |
| C7 | C12 | sing | 1.47Å | 1.44Å | Aromatic |
| C5 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | N1 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.42Å | |
| C12 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | N2 | doub | 1.30Å | 1.29Å | |
| N1 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C9 | sing | 1.47Å | 1.46Å | |
| N2 | N3 | sing | 1.40Å | 1.36Å | |
| C17 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.42Å | 1.45Å | |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| N3 | C11 | sing | 1.35Å | 1.38Å | |
| N3 | C14 | sing | 1.46Å | 1.47Å | |
| C11 | O | doub | 1.22Å | 1.22Å | |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C15 | N4 | doub | 1.32Å | 1.35Å | Aromatic |
| C19 | N4 | sing | 1.32Å | 1.35Å | Aromatic |
| C19 | C20 | sing | 1.51Å | 1.50Å | |
| C2 | H | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F | C | C6 | 118.1° | 119.9° |
| F | C | C1 | 118.0° | 119.9° |
| N | C2 | C1 | 115.2° | 109.5° |
| C2 | N | C4 | 112.4° | 111.0° |
| C2 | N | C3 | 112.2° | 111.0° |
| N | C2 | H | 108.0° | 109.5° |
| N | C2 | H1 | 108.0° | 109.4° |
| C2 | C1 | C | 121.9° | 119.7° |
| C2 | C1 | C5 | 120.5° | 119.7° |
| C1 | C2 | H | 108.0° | 109.5° |
| C1 | C2 | H1 | 108.0° | 109.5° |
| C6 | C | C1 | 123.8° | 120.3° |
| C | C6 | C7 | 118.7° | 119.7° |
| C | C6 | H9 | 120.6° | 120.1° |
| C | C1 | C5 | 117.5° | 120.6° |
| C4 | N | C3 | 109.8° | 111.0° |
| N | C4 | H6 | 109.5° | 109.5° |
| N | C4 | H7 | 109.5° | 109.4° |
| N | C4 | H5 | 109.4° | 109.5° |
| N | C3 | H4 | 109.5° | 109.4° |
| N | C3 | H2 | 109.5° | 109.5° |
| N | C3 | H3 | 109.5° | 109.5° |
| C6 | C7 | C8 | 118.7° | 120.1° |
| C6 | C7 | C12 | 134.5° | 133.6° |
| C7 | C6 | H9 | 120.7° | 120.1° |
| C1 | C5 | C8 | 119.6° | 120.0° |
| C1 | C5 | H8 | 120.2° | 120.0° |
| C8 | C7 | C12 | 106.8° | 106.4° |
| C7 | C8 | C5 | 121.6° | 119.3° |
| C7 | C8 | N1 | 108.5° | 108.2° |
| C7 | C12 | C13 | 136.0° | 133.8° |
| C7 | C12 | C10 | 107.4° | 106.5° |
| C5 | C8 | N1 | 129.8° | 132.5° |
| C8 | C5 | H8 | 120.2° | 120.0° |
| C8 | N1 | C10 | 108.3° | 110.3° |
| C8 | N1 | C9 | 124.0° | 124.9° |
| C13 | C12 | C10 | 116.6° | 119.6° |
| C12 | C13 | N2 | 125.1° | 120.3° |
| C12 | C13 | H13 | 117.4° | 119.8° |
| C12 | C10 | N1 | 109.0° | 108.7° |
| C12 | C10 | C11 | 120.8° | 118.5° |
| C13 | N2 | N3 | 117.0° | 121.3° |
| N2 | C13 | H13 | 117.4° | 119.9° |
| C10 | N1 | C9 | 127.7° | 124.9° |
| N1 | C10 | C11 | 130.3° | 132.8° |
| N1 | C9 | H12 | 109.5° | 109.4° |
| N1 | C9 | H10 | 109.4° | 109.4° |
| N1 | C9 | H11 | 109.5° | 109.5° |
| N2 | N3 | C11 | 126.4° | 120.9° |
| N2 | N3 | C14 | 114.1° | 119.5° |
| C16 | C17 | C18 | 119.7° | 118.4° |
| C17 | C16 | C15 | 118.5° | 119.2° |
| C17 | C16 | H16 | 120.8° | 120.4° |
| C16 | C17 | H17 | 120.2° | 120.8° |
| C17 | C18 | C19 | 119.0° | 119.1° |
| C18 | C17 | H17 | 120.2° | 120.8° |
| C17 | C18 | H18 | 120.5° | 120.4° |
| C10 | C11 | N3 | 114.0° | 119.3° |
| C10 | C11 | O | 125.9° | 120.3° |
| C16 | C15 | C14 | 121.3° | 119.6° |
| C16 | C15 | N4 | 122.4° | 120.8° |
| C15 | C16 | H16 | 120.7° | 120.4° |
| C18 | C19 | N4 | 121.6° | 120.8° |
| C18 | C19 | C20 | 121.5° | 119.6° |
| C19 | C18 | H18 | 120.5° | 120.4° |
| C11 | N3 | C14 | 119.1° | 119.5° |
| N3 | C11 | O | 120.1° | 120.3° |
| N3 | C14 | C15 | 112.0° | 109.5° |
| N3 | C14 | H15 | 108.8° | 109.5° |
| N3 | C14 | H14 | 108.9° | 109.4° |
| C14 | C15 | N4 | 116.3° | 119.6° |
| C15 | C14 | H15 | 108.9° | 109.5° |
| C15 | C14 | H14 | 108.8° | 109.4° |
| C15 | N4 | C19 | 118.8° | 121.7° |
| N4 | C19 | C20 | 116.8° | 119.6° |
| C19 | C20 | H20 | 109.5° | 109.5° |
| C19 | C20 | H19 | 109.5° | 109.4° |
| C19 | C20 | H21 | 109.5° | 109.5° |
| H | C2 | H1 | 109.5° | 109.5° |
| H4 | C3 | H2 | 109.4° | 109.5° |
| H4 | C3 | H3 | 109.5° | 109.5° |
| H2 | C3 | H3 | 109.4° | 109.5° |
| H6 | C4 | H7 | 109.4° | 109.4° |
| H6 | C4 | H5 | 109.5° | 109.5° |
| H7 | C4 | H5 | 109.5° | 109.5° |
| H15 | C14 | H14 | 109.5° | 109.4° |
| H20 | C20 | H19 | 109.4° | 109.5° |
| H20 | C20 | H21 | 109.5° | 109.5° |
| H19 | C20 | H21 | 109.5° | 109.4° |
| H12 | C9 | H10 | 109.5° | 109.5° |
| H12 | C9 | H11 | 109.4° | 109.5° |
| H10 | C9 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F | C | C1 | C2 | 2.8° | 0.3° |
| F | C | C6 | C1 | 177.6° | 180.0° |
| F | C | C6 | C7 | 177.2° | 179.4° |
| F | C | C1 | C5 | 179.3° | 180.0° |
| F | C | C6 | H9 | 2.8° | 0.2° |
| N | C2 | C1 | H | 120.8° | 120.0° |
| N | C2 | C1 | H1 | 120.8° | 120.0° |
| N | C2 | C1 | C | 86.9° | 75.3° |
| C2 | N | C4 | C3 | 125.7° | 123.9° |
| N | C2 | C1 | C5 | 89.6° | 105.0° |
| N | C2 | H | H1 | 117.4° | 120.0° |
| C2 | N | C3 | H4 | 180.0° | 60.0° |
| C2 | N | C3 | H2 | 60.0° | 180.0° |
| C2 | N | C3 | H3 | 60.0° | 60.0° |
| C2 | N | C4 | H6 | 180.0° | 60.0° |
| C2 | N | C4 | H7 | 60.0° | 180.0° |
| C2 | N | C4 | H5 | 60.0° | 60.0° |
| C2 | C1 | C | C6 | 174.8° | 179.7° |
| C2 | C1 | C | C5 | 176.5° | 179.7° |
| C1 | C2 | N | C4 | 46.9° | 170.0° |
| C1 | C2 | N | C3 | 77.5° | 66.1° |
| C2 | C1 | C5 | C8 | 174.2° | 180.0° |
| C1 | C2 | H | H1 | 117.4° | 120.0° |
| C2 | C1 | C5 | H8 | 5.8° | 0.0° |
| C | C6 | C7 | H9 | 180.0° | 179.2° |
| C6 | C | C1 | C5 | 1.8° | 0.0° |
| C | C6 | C7 | C8 | 1.8° | 0.8° |
| C | C6 | C7 | C12 | 176.4° | 179.2° |
| C1 | C | C6 | C7 | 0.4° | 0.5° |
| C | C1 | C5 | C8 | 2.4° | 0.3° |
| C | C1 | C2 | H | 34.0° | 44.7° |
| C | C1 | C2 | H1 | 152.3° | 164.7° |
| C | C1 | C5 | H8 | 177.6° | 179.8° |
| C1 | C | C6 | H9 | 179.6° | 179.7° |
| C4 | N | C2 | H | 74.0° | 70.0° |
| C4 | N | C2 | H1 | 167.7° | 50.0° |
| C4 | N | C3 | H4 | 54.2° | 63.9° |
| C4 | N | C3 | H2 | 65.8° | 56.0° |
| C4 | N | C3 | H3 | 174.2° | 176.1° |
| N | C4 | H6 | H7 | 120.0° | 120.0° |
| N | C4 | H6 | H5 | 120.0° | 120.0° |
| N | C4 | H7 | H5 | 120.0° | 120.0° |
| C3 | N | C2 | H | 161.6° | 54.0° |
| C3 | N | C2 | H1 | 43.3° | 174.0° |
| N | C3 | H4 | H2 | 120.0° | 120.0° |
| N | C3 | H4 | H3 | 120.0° | 120.0° |
| N | C3 | H2 | H3 | 120.0° | 120.0° |
| C3 | N | C4 | H6 | 54.3° | 176.0° |
| C3 | N | C4 | H7 | 174.3° | 56.0° |
| C3 | N | C4 | H5 | 65.7° | 63.9° |
| C6 | C7 | C8 | C12 | 178.7° | 180.0° |
| C6 | C7 | C8 | C5 | 1.1° | 0.5° |
| C6 | C7 | C8 | N1 | 179.3° | 179.5° |
| C6 | C7 | C12 | C13 | 0.5° | 0.2° |
| C6 | C7 | C12 | C10 | 179.3° | 179.2° |
| C1 | C5 | C8 | C7 | 1.0° | 0.0° |
| C1 | C5 | C8 | H8 | 180.0° | 180.0° |
| C1 | C5 | C8 | N1 | 176.7° | 180.0° |
| C5 | C1 | C2 | H | 149.6° | 135.0° |
| C5 | C1 | C2 | H1 | 31.3° | 15.0° |
| C7 | C8 | C5 | N1 | 177.8° | 180.0° |
| C8 | C7 | C12 | C13 | 178.9° | 179.8° |
| C8 | C7 | C12 | C10 | 0.9° | 0.8° |
| C7 | C8 | N1 | C10 | 0.2° | 0.0° |
| C7 | C8 | N1 | C9 | 179.7° | 179.5° |
| C7 | C8 | C5 | H8 | 179.0° | 180.0° |
| C8 | C7 | C6 | H9 | 178.2° | 180.0° |
| C12 | C7 | C8 | C5 | 177.6° | 179.5° |
| C12 | C7 | C8 | N1 | 0.6° | 0.5° |
| C7 | C12 | C13 | C10 | 179.8° | 178.9° |
| C7 | C12 | C13 | N2 | 178.3° | 178.9° |
| C7 | C12 | C10 | N1 | 0.8° | 0.8° |
| C7 | C12 | C10 | C11 | 178.7° | 179.2° |
| C12 | C7 | C6 | H9 | 3.6° | 0.0° |
| C7 | C12 | C13 | H13 | 1.7° | 1.1° |
| C5 | C8 | N1 | C10 | 177.8° | 180.0° |
| C5 | C8 | N1 | C9 | 1.7° | 0.6° |
| C8 | N1 | C10 | C12 | 0.4° | 0.5° |
| C8 | N1 | C10 | C9 | 179.5° | 179.5° |
| C8 | N1 | C10 | C11 | 179.0° | 179.4° |
| N1 | C8 | C5 | H8 | 3.2° | 0.0° |
| C8 | N1 | C9 | H12 | 180.0° | 90.6° |
| C8 | N1 | C9 | H10 | 60.0° | 29.3° |
| C8 | N1 | C9 | H11 | 60.0° | 149.3° |
| C12 | C13 | N2 | H13 | 180.0° | 180.0° |
| C13 | C12 | C10 | N1 | 179.0° | 180.0° |
| C12 | C13 | N2 | N3 | 0.1° | 0.0° |
| C13 | C12 | C10 | C11 | 1.5° | 0.0° |
| C10 | C12 | C13 | N2 | 1.9° | 0.0° |
| C12 | C10 | N1 | C11 | 179.4° | 180.0° |
| C12 | C10 | N1 | C9 | 179.1° | 180.0° |
| C12 | C10 | C11 | N3 | 0.7° | 0.1° |
| C12 | C10 | C11 | O | 179.9° | 180.0° |
| C10 | C12 | C13 | H13 | 178.1° | 180.0° |
| C13 | N2 | N3 | C11 | 2.8° | 0.1° |
| C13 | N2 | N3 | C14 | 169.7° | 180.0° |
| N1 | C10 | C11 | N3 | 178.6° | 179.9° |
| N1 | C10 | C11 | O | 0.7° | 0.0° |
| C10 | N1 | C9 | H12 | 0.6° | 90.0° |
| C10 | N1 | C9 | H10 | 120.6° | 150.0° |
| C10 | N1 | C9 | H11 | 119.4° | 30.0° |
| C9 | N1 | C10 | C11 | 1.5° | 0.0° |
| N1 | C9 | H12 | H10 | 120.0° | 119.9° |
| N1 | C9 | H12 | H11 | 120.0° | 120.0° |
| N1 | C9 | H10 | H11 | 120.0° | 120.0° |
| N2 | N3 | C11 | C10 | 3.1° | 0.1° |
| N2 | N3 | C11 | C14 | 172.2° | 179.9° |
| N2 | N3 | C11 | O | 177.5° | 180.0° |
| N2 | N3 | C14 | C15 | 89.0° | 90.0° |
| N2 | N3 | C14 | H15 | 150.6° | 149.9° |
| N2 | N3 | C14 | H14 | 31.3° | 30.0° |
| N3 | N2 | C13 | H13 | 179.9° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C17 | C16 | C15 | H16 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.8° | 0.0° |
| C17 | C16 | C15 | C14 | 178.6° | 179.9° |
| C17 | C16 | C15 | N4 | 0.4° | 0.3° |
| C16 | C17 | C18 | H18 | 179.2° | 180.0° |
| C18 | C17 | C16 | C15 | 0.3° | 0.0° |
| C17 | C18 | C19 | H18 | 180.0° | 180.0° |
| C17 | C18 | C19 | N4 | 1.6° | 0.3° |
| C17 | C18 | C19 | C20 | 174.2° | 180.0° |
| C18 | C17 | C16 | H16 | 179.7° | 179.9° |
| C10 | C11 | N3 | O | 179.4° | 179.9° |
| C10 | C11 | N3 | C14 | 169.1° | 180.0° |
| C16 | C15 | C14 | N3 | 78.7° | 94.7° |
| C16 | C15 | C14 | N4 | 179.0° | 179.7° |
| C16 | C15 | N4 | C19 | 1.1° | 0.5° |
| C15 | C16 | C17 | H17 | 179.7° | 180.0° |
| C16 | C15 | C14 | H15 | 160.9° | 145.2° |
| C16 | C15 | C14 | H14 | 41.7° | 25.3° |
| C18 | C19 | N4 | C15 | 1.7° | 0.5° |
| C18 | C19 | N4 | C20 | 175.9° | 179.8° |
| C19 | C18 | C17 | H17 | 179.2° | 180.0° |
| C18 | C19 | C20 | H20 | 175.9° | 90.0° |
| C18 | C19 | C20 | H19 | 56.0° | 150.0° |
| C18 | C19 | C20 | H21 | 64.0° | 30.0° |
| C11 | N3 | C14 | C15 | 84.1° | 90.1° |
| C11 | N3 | C14 | H15 | 36.3° | 30.0° |
| C11 | N3 | C14 | H14 | 155.6° | 150.0° |
| C14 | N3 | C11 | O | 10.3° | 0.1° |
| N3 | C14 | C15 | H15 | 120.4° | 120.1° |
| N3 | C14 | C15 | H14 | 120.4° | 120.0° |
| N3 | C14 | C15 | N4 | 102.3° | 85.0° |
| N3 | C14 | H15 | H14 | 118.8° | 120.0° |
| C14 | C15 | N4 | C19 | 177.9° | 179.8° |
| C14 | C15 | C16 | H16 | 1.5° | 0.0° |
| C15 | C14 | H15 | H14 | 118.8° | 120.0° |
| C15 | N4 | C19 | C20 | 174.3° | 179.7° |
| N4 | C15 | C16 | H16 | 179.6° | 179.7° |
| N4 | C15 | C14 | H15 | 18.0° | 35.1° |
| N4 | C15 | C14 | H14 | 137.3° | 155.0° |
| N4 | C19 | C18 | H18 | 178.5° | 179.8° |
| N4 | C19 | C20 | H20 | 0.0° | 90.2° |
| N4 | C19 | C20 | H19 | 120.0° | 29.8° |
| N4 | C19 | C20 | H21 | 120.0° | 149.7° |
| C20 | C19 | C18 | H18 | 5.8° | 0.0° |
| C19 | C20 | H20 | H19 | 120.0° | 119.9° |
| C19 | C20 | H20 | H21 | 120.0° | 120.0° |
| C19 | C20 | H19 | H21 | 120.0° | 120.0° |
| H4 | C3 | H2 | H3 | 119.9° | 120.0° |
| H6 | C4 | H7 | H5 | 120.0° | 120.0° |
| H16 | C16 | C17 | H17 | 0.3° | 0.0° |
| H17 | C17 | C18 | H18 | 0.8° | 0.0° |
| H20 | C20 | H19 | H21 | 120.0° | 120.1° |
| H12 | C9 | H10 | H11 | 120.0° | 120.1° |
