7IG
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| C1 | C4 | sing | 1.41Å | 1.43Å | Aromatic |
| C1 | N3 | sing | 1.38Å | 1.36Å | |
| N1 | C2 | sing | 1.33Å | 1.34Å | Aromatic |
| C2 | N2 | doub | 1.33Å | 1.33Å | Aromatic |
| C2 | N4 | sing | 1.38Å | 1.33Å | |
| N2 | C3 | sing | 1.32Å | 1.36Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| C3 | C5 | sing | 1.51Å | 1.51Å | |
| C4 | C9 | sing | 1.48Å | 1.50Å | Aromatic |
| N3 | HN31 | sing | 0.97Å | 1.00Å | |
| N3 | HN32 | sing | 0.97Å | 1.00Å | |
| N4 | HN41 | sing | 0.97Å | 1.00Å | |
| N4 | HN42 | sing | 0.97Å | 1.00Å | |
| C5 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | H51 | sing | 1.09Å | 1.10Å | |
| C5 | H52 | sing | 1.09Å | 1.10Å | |
| C6 | H61 | sing | 1.09Å | 1.10Å | |
| C6 | H62 | sing | 1.09Å | 1.10Å | |
| C6 | H63 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C12 | doub | 1.39Å | 1.42Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C9 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.39Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.43Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | N5 | sing | 1.40Å | 1.39Å | |
| N5 | C19 | sing | 1.47Å | 1.49Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C18 | doub | 1.38Å | 1.41Å | Aromatic |
| C13 | F1 | sing | 1.35Å | 1.35Å | |
| C14 | C15 | doub | 1.38Å | 1.43Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | C19 | sing | 1.51Å | 1.53Å | |
| C16 | C17 | doub | 1.38Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C17 | F2 | sing | 1.35Å | 1.34Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C1 | C4 | 124.3° | 118.9° |
| N1 | C1 | N3 | 115.0° | 120.5° |
| C1 | N1 | C2 | 116.0° | 120.7° |
| C4 | C1 | N3 | 120.7° | 120.5° |
| C1 | C4 | C3 | 114.3° | 118.2° |
| C1 | C4 | C9 | 119.8° | 120.9° |
| C1 | N3 | HN31 | 109.5° | 120.1° |
| C1 | N3 | HN32 | 109.5° | 120.0° |
| N1 | C2 | N2 | 124.0° | 121.9° |
| N1 | C2 | N4 | 119.5° | 119.0° |
| N2 | C2 | N4 | 116.5° | 119.0° |
| C2 | N2 | C3 | 120.9° | 121.1° |
| C2 | N4 | HN41 | 109.5° | 120.0° |
| C2 | N4 | HN42 | 109.5° | 120.0° |
| N2 | C3 | C4 | 120.5° | 119.1° |
| N2 | C3 | C5 | 113.1° | 120.5° |
| C4 | C3 | C5 | 126.4° | 120.4° |
| C3 | C4 | C9 | 125.6° | 120.9° |
| C3 | C5 | C6 | 113.5° | 109.5° |
| C3 | C5 | H51 | 108.1° | 109.5° |
| C3 | C5 | H52 | 107.2° | 109.4° |
| C4 | C9 | C8 | 115.1° | 120.0° |
| C4 | C9 | C10 | 127.1° | 120.1° |
| HN31 | N3 | HN32 | 109.5° | 119.9° |
| HN41 | N4 | HN42 | 109.5° | 120.0° |
| C6 | C5 | H51 | 108.2° | 109.5° |
| C6 | C5 | H52 | 107.2° | 109.5° |
| C5 | C6 | H61 | 109.5° | 109.5° |
| C5 | C6 | H62 | 109.4° | 109.5° |
| C5 | C6 | H63 | 109.5° | 109.5° |
| H51 | C5 | H52 | 112.7° | 109.5° |
| H61 | C6 | H62 | 109.5° | 109.4° |
| H61 | C6 | H63 | 109.4° | 109.5° |
| H62 | C6 | H63 | 109.5° | 109.5° |
| C8 | C7 | C12 | 121.2° | 120.0° |
| C8 | C7 | H7 | 119.4° | 120.0° |
| C7 | C8 | C9 | 122.4° | 120.0° |
| C7 | C8 | H8 | 118.8° | 120.0° |
| C12 | C7 | H7 | 119.4° | 120.0° |
| C7 | C12 | C11 | 117.4° | 120.1° |
| C7 | C12 | N5 | 122.3° | 119.9° |
| C9 | C8 | H8 | 118.8° | 120.0° |
| C8 | C9 | C10 | 117.8° | 119.9° |
| C9 | C10 | C11 | 120.2° | 119.9° |
| C9 | C10 | H10 | 119.9° | 120.0° |
| C11 | C10 | H10 | 119.9° | 120.1° |
| C10 | C11 | C12 | 121.0° | 120.1° |
| C10 | C11 | H11 | 119.5° | 120.0° |
| C12 | C11 | H11 | 119.5° | 120.0° |
| C11 | C12 | N5 | 120.3° | 120.0° |
| C12 | N5 | C19 | 126.5° | 120.0° |
| C12 | N5 | HN5 | 104.1° | 120.0° |
| C19 | N5 | HN5 | 104.1° | 120.0° |
| N5 | C19 | C15 | 115.5° | 109.4° |
| N5 | C19 | H191 | 107.5° | 109.5° |
| N5 | C19 | H192 | 106.1° | 109.4° |
| C14 | C13 | C18 | 121.6° | 119.9° |
| C14 | C13 | F1 | 118.3° | 120.0° |
| C13 | C14 | C15 | 120.9° | 120.0° |
| C13 | C14 | H14 | 119.6° | 119.9° |
| C18 | C13 | F1 | 120.1° | 120.0° |
| C13 | C18 | C17 | 117.2° | 120.0° |
| C13 | C18 | H18 | 121.4° | 120.0° |
| C15 | C14 | H14 | 119.6° | 120.0° |
| C14 | C15 | C16 | 118.1° | 120.1° |
| C14 | C15 | C19 | 121.6° | 119.9° |
| C16 | C15 | C19 | 120.3° | 120.0° |
| C15 | C16 | C17 | 120.0° | 120.0° |
| C15 | C16 | H16 | 120.1° | 120.0° |
| C15 | C19 | H191 | 107.5° | 109.5° |
| C15 | C19 | H192 | 106.1° | 109.4° |
| C17 | C16 | H16 | 120.0° | 119.9° |
| C16 | C17 | C18 | 122.3° | 120.0° |
| C16 | C17 | F2 | 118.7° | 120.0° |
| C18 | C17 | F2 | 119.0° | 120.0° |
| C17 | C18 | H18 | 121.4° | 120.0° |
| H191 | C19 | H192 | 114.3° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C1 | C4 | N3 | 179.8° | 179.7° |
| C1 | N1 | C2 | N2 | 0.2° | 0.0° |
| C1 | N1 | C2 | N4 | 179.7° | 180.0° |
| N1 | C1 | C4 | C3 | 0.6° | 0.6° |
| N1 | C1 | C4 | C9 | 173.3° | 180.0° |
| N1 | C1 | N3 | HN31 | 145.9° | 0.0° |
| N1 | C1 | N3 | HN32 | 25.9° | 179.9° |
| C4 | C1 | N1 | C2 | 0.2° | 0.3° |
| C1 | C4 | C3 | N2 | 0.5° | 0.6° |
| C1 | C4 | C3 | C9 | 173.4° | 179.4° |
| C1 | C4 | C3 | C5 | 180.0° | 179.7° |
| C4 | C1 | N3 | HN31 | 34.3° | 179.7° |
| C4 | C1 | N3 | HN32 | 154.3° | 0.4° |
| C1 | C4 | C9 | C8 | 77.6° | 68.7° |
| C1 | C4 | C9 | C10 | 102.8° | 111.7° |
| N3 | C1 | N1 | C2 | 180.0° | 180.0° |
| N3 | C1 | C4 | C3 | 179.6° | 179.8° |
| N3 | C1 | C4 | C9 | 6.5° | 0.4° |
| C1 | N3 | HN31 | HN32 | 120.0° | 179.9° |
| N1 | C2 | N2 | N4 | 179.9° | 180.0° |
| N1 | C2 | N2 | C3 | 0.2° | 0.0° |
| N1 | C2 | N4 | HN41 | 29.7° | 180.0° |
| N1 | C2 | N4 | HN42 | 90.3° | 0.0° |
| C2 | N2 | C3 | C4 | 0.2° | 0.3° |
| C2 | N2 | C3 | C5 | 179.7° | 180.0° |
| N2 | C2 | N4 | HN41 | 150.2° | 0.1° |
| N2 | C2 | N4 | HN42 | 89.8° | 180.0° |
| N4 | C2 | N2 | C3 | 179.7° | 180.0° |
| C2 | N4 | HN41 | HN42 | 120.0° | 180.0° |
| N2 | C3 | C4 | C5 | 179.5° | 179.7° |
| N2 | C3 | C4 | C9 | 172.9° | 180.0° |
| N2 | C3 | C5 | C6 | 90.5° | 86.7° |
| N2 | C3 | C5 | H51 | 149.5° | 153.3° |
| N2 | C3 | C5 | H52 | 27.7° | 33.3° |
| C4 | C3 | C5 | C6 | 89.0° | 93.0° |
| C4 | C3 | C5 | H51 | 31.0° | 27.0° |
| C4 | C3 | C5 | H52 | 152.8° | 147.0° |
| C3 | C4 | C9 | C8 | 95.5° | 111.9° |
| C3 | C4 | C9 | C10 | 84.1° | 67.7° |
| C5 | C3 | C4 | C9 | 6.6° | 0.3° |
| C3 | C5 | C6 | H51 | 120.0° | 120.0° |
| C3 | C5 | C6 | H52 | 118.2° | 120.0° |
| C3 | C5 | H51 | H52 | 118.3° | 120.0° |
| C3 | C5 | C6 | H61 | 44.2° | 64.7° |
| C3 | C5 | C6 | H62 | 164.2° | 55.2° |
| C3 | C5 | C6 | H63 | 75.7° | 175.2° |
| C4 | C9 | C8 | C7 | 179.8° | 180.0° |
| C4 | C9 | C8 | C10 | 179.7° | 179.7° |
| C4 | C9 | C8 | H8 | 0.1° | 0.1° |
| C4 | C9 | C10 | C11 | 179.7° | 179.8° |
| C4 | C9 | C10 | H10 | 0.3° | 0.3° |
| C6 | C5 | H51 | H52 | 118.3° | 120.0° |
| C5 | C6 | H61 | H62 | 120.0° | 120.0° |
| C5 | C6 | H61 | H63 | 120.0° | 120.0° |
| C5 | C6 | H62 | H63 | 120.0° | 120.0° |
| H51 | C5 | C6 | H61 | 164.2° | 55.3° |
| H51 | C5 | C6 | H62 | 75.8° | 175.3° |
| H51 | C5 | C6 | H63 | 44.3° | 64.7° |
| H52 | C5 | C6 | H61 | 74.0° | 175.3° |
| H52 | C5 | C6 | H62 | 46.0° | 64.8° |
| H52 | C5 | C6 | H63 | 166.0° | 55.3° |
| H61 | C6 | H62 | H63 | 120.0° | 120.0° |
| C8 | C7 | C12 | H7 | 180.0° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 179.9° |
| C7 | C8 | C9 | C10 | 0.2° | 0.3° |
| C8 | C7 | C12 | C11 | 0.1° | 0.1° |
| C8 | C7 | C12 | N5 | 179.4° | 180.0° |
| C12 | C7 | C8 | C9 | 0.1° | 0.0° |
| C12 | C7 | C8 | H8 | 179.9° | 179.9° |
| C7 | C12 | C11 | C10 | 0.2° | 0.2° |
| C7 | C12 | C11 | N5 | 179.5° | 179.9° |
| C7 | C12 | C11 | H11 | 179.8° | 180.0° |
| C7 | C12 | N5 | C19 | 0.1° | 179.9° |
| C7 | C12 | N5 | HN5 | 120.1° | 0.0° |
| H7 | C7 | C8 | C9 | 179.9° | 179.9° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| H7 | C7 | C12 | C11 | 179.9° | 180.0° |
| H7 | C7 | C12 | N5 | 0.6° | 0.1° |
| C8 | C9 | C10 | C11 | 0.1° | 0.5° |
| C8 | C9 | C10 | H10 | 179.9° | 179.9° |
| H8 | C8 | C9 | C10 | 179.8° | 179.8° |
| C9 | C10 | C11 | H10 | 180.0° | 179.5° |
| C9 | C10 | C11 | C12 | 0.0° | 0.5° |
| C9 | C10 | C11 | H11 | 180.0° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 179.8° |
| C10 | C11 | C12 | N5 | 179.4° | 179.7° |
| H10 | C10 | C11 | C12 | 179.9° | 180.0° |
| H10 | C10 | C11 | H11 | 0.0° | 0.2° |
| C11 | C12 | N5 | C19 | 179.3° | 0.0° |
| C11 | C12 | N5 | HN5 | 59.4° | 179.9° |
| H11 | C11 | C12 | N5 | 0.6° | 0.1° |
| C12 | N5 | C19 | HN5 | 120.0° | 180.0° |
| C12 | N5 | C19 | C15 | 84.7° | 180.0° |
| C12 | N5 | C19 | H191 | 35.3° | 60.0° |
| C12 | N5 | C19 | H192 | 158.0° | 60.0° |
| N5 | C19 | C15 | C14 | 19.9° | 90.1° |
| N5 | C19 | C15 | C16 | 160.1° | 90.3° |
| N5 | C19 | C15 | H191 | 120.0° | 120.0° |
| N5 | C19 | C15 | H192 | 117.3° | 119.9° |
| N5 | C19 | H191 | H192 | 117.5° | 120.0° |
| HN5 | N5 | C19 | C15 | 35.2° | 0.0° |
| HN5 | N5 | C19 | H191 | 155.2° | 120.0° |
| HN5 | N5 | C19 | H192 | 82.0° | 120.0° |
| C14 | C13 | C18 | F1 | 180.0° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.3° |
| C13 | C14 | C15 | C19 | 179.9° | 180.0° |
| C14 | C13 | C18 | C17 | 0.0° | 0.0° |
| C14 | C13 | C18 | H18 | 179.9° | 179.9° |
| C18 | C13 | C14 | C15 | 0.0° | 0.0° |
| C18 | C13 | C14 | H14 | 180.0° | 180.0° |
| C13 | C18 | C17 | C16 | 0.1° | 0.3° |
| C13 | C18 | C17 | H18 | 180.0° | 179.9° |
| C13 | C18 | C17 | F2 | 180.0° | 180.0° |
| F1 | C13 | C14 | C15 | 180.0° | 180.0° |
| F1 | C13 | C14 | H14 | 0.0° | 0.0° |
| F1 | C13 | C18 | C17 | 179.9° | 180.0° |
| F1 | C13 | C18 | H18 | 0.1° | 0.1° |
| C14 | C15 | C16 | C19 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.1° | 0.5° |
| C14 | C15 | C16 | H16 | 179.9° | 179.9° |
| C14 | C15 | C19 | H191 | 100.1° | 30.0° |
| C14 | C15 | C19 | H192 | 137.2° | 150.0° |
| H14 | C14 | C15 | C16 | 179.9° | 179.8° |
| H14 | C14 | C15 | C19 | 0.1° | 0.1° |
| C15 | C16 | C17 | H16 | 180.0° | 179.6° |
| C15 | C16 | C17 | C18 | 0.0° | 0.5° |
| C15 | C16 | C17 | F2 | 179.9° | 179.8° |
| C16 | C15 | C19 | H191 | 79.9° | 149.7° |
| C16 | C15 | C19 | H192 | 42.8° | 29.7° |
| C19 | C15 | C16 | C17 | 179.9° | 179.8° |
| C19 | C15 | C16 | H16 | 0.1° | 0.2° |
| C15 | C19 | H191 | H192 | 117.5° | 120.0° |
| C16 | C17 | C18 | F2 | 179.9° | 179.7° |
| C16 | C17 | C18 | H18 | 179.9° | 179.9° |
| H16 | C16 | C17 | C18 | 180.0° | 179.9° |
| H16 | C16 | C17 | F2 | 0.1° | 0.2° |
| F2 | C17 | C18 | H18 | 0.0° | 0.1° |
