A1CGT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | F7 | sing | 1.40Å | 1.38Å | |
| C6 | C5 | sing | 1.53Å | 1.50Å | |
| C5 | C4 | sing | 1.53Å | 1.52Å | |
| C4 | N3 | sing | 1.47Å | 1.49Å | |
| C17 | N16 | doub | 1.30Å | 1.32Å | Aromatic |
| C17 | N13 | sing | 1.36Å | 1.36Å | Aromatic |
| N16 | C15 | sing | 1.34Å | 1.37Å | Aromatic |
| N3 | C2 | sing | 1.47Å | 1.51Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| N13 | C12 | sing | 1.40Å | 1.43Å | |
| N13 | C14 | sing | 1.37Å | 1.38Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.35Å | 1.35Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C8 | C2 | sing | 1.51Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.51Å | |
| N3 | H1 | sing | 1.01Å | 1.00Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.08Å | 1.08Å | |
| C11 | H17 | sing | 1.08Å | 1.08Å | |
| C14 | H18 | sing | 1.08Å | 1.08Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F7 | C6 | C5 | 109.6° | 109.5° |
| F7 | C6 | H7 | 109.5° | 109.5° |
| F7 | C6 | H8 | 109.4° | 109.4° |
| C6 | C5 | C4 | 113.6° | 109.5° |
| C6 | C5 | H5 | 108.4° | 109.5° |
| C6 | C5 | H6 | 108.4° | 109.4° |
| C5 | C6 | H7 | 109.4° | 109.5° |
| C5 | C6 | H8 | 109.4° | 109.5° |
| C5 | C4 | N3 | 107.2° | 109.5° |
| C5 | C4 | H3 | 110.0° | 109.5° |
| C5 | C4 | H4 | 110.1° | 109.5° |
| C4 | C5 | H5 | 108.4° | 109.5° |
| C4 | C5 | H6 | 108.4° | 109.5° |
| C4 | N3 | C2 | 116.3° | 111.0° |
| C4 | N3 | H1 | 107.7° | 111.0° |
| N3 | C4 | H3 | 110.1° | 109.4° |
| N3 | C4 | H4 | 110.1° | 109.5° |
| N16 | C17 | N13 | 111.9° | 108.5° |
| C17 | N16 | C15 | 104.9° | 109.4° |
| N16 | C17 | H11 | 124.0° | 125.8° |
| C17 | N13 | C12 | 127.5° | 126.5° |
| C17 | N13 | C14 | 106.2° | 107.1° |
| N13 | C17 | H11 | 124.1° | 125.7° |
| N16 | C15 | C14 | 110.9° | 108.2° |
| N16 | C15 | H10 | 124.6° | 125.9° |
| N3 | C2 | C8 | 111.8° | 109.5° |
| N3 | C2 | C1 | 107.6° | 109.5° |
| C2 | N3 | H1 | 107.8° | 111.1° |
| N3 | C2 | H15 | 108.1° | 109.5° |
| C10 | C11 | C12 | 119.5° | 120.0° |
| C11 | C10 | C9 | 120.3° | 120.0° |
| C11 | C10 | H9 | 119.9° | 120.0° |
| C10 | C11 | H17 | 120.2° | 120.0° |
| C11 | C12 | N13 | 120.8° | 120.1° |
| C11 | C12 | C18 | 119.7° | 119.8° |
| C12 | C11 | H17 | 120.2° | 120.0° |
| C12 | N13 | C14 | 126.3° | 126.5° |
| N13 | C12 | C18 | 119.4° | 120.1° |
| N13 | C14 | C15 | 106.1° | 106.8° |
| N13 | C14 | H18 | 126.9° | 126.6° |
| C10 | C9 | C8 | 120.6° | 120.1° |
| C9 | C10 | H9 | 119.8° | 120.0° |
| C10 | C9 | H16 | 119.7° | 119.9° |
| C12 | C18 | C8 | 121.0° | 119.9° |
| C12 | C18 | H19 | 119.5° | 120.0° |
| C14 | C15 | H10 | 124.5° | 125.9° |
| C15 | C14 | H18 | 127.0° | 126.6° |
| C9 | C8 | C18 | 118.9° | 120.1° |
| C9 | C8 | C2 | 121.9° | 119.9° |
| C8 | C9 | H16 | 119.7° | 120.0° |
| C18 | C8 | C2 | 119.2° | 120.0° |
| C8 | C18 | H19 | 119.5° | 120.0° |
| C8 | C2 | C1 | 113.0° | 109.4° |
| C8 | C2 | H15 | 108.1° | 109.4° |
| C2 | C1 | H12 | 109.5° | 109.4° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C2 | C1 | H14 | 109.5° | 109.4° |
| C1 | C2 | H15 | 108.0° | 109.4° |
| H3 | C4 | H4 | 109.4° | 109.5° |
| H5 | C5 | H6 | 109.5° | 109.4° |
| H7 | C6 | H8 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.4° | 109.5° |
| H12 | C1 | H14 | 109.5° | 109.5° |
| H13 | C1 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F7 | C6 | C5 | H7 | 120.0° | 120.0° |
| F7 | C6 | C5 | H8 | 120.0° | 120.0° |
| F7 | C6 | C5 | C4 | 23.6° | 180.0° |
| F7 | C6 | C5 | H5 | 144.3° | 59.9° |
| F7 | C6 | C5 | H6 | 97.0° | 60.0° |
| F7 | C6 | H7 | H8 | 120.0° | 120.0° |
| C6 | C5 | C4 | H5 | 120.6° | 120.1° |
| C6 | C5 | C4 | H6 | 120.6° | 120.0° |
| C6 | C5 | C4 | N3 | 178.8° | 180.0° |
| C6 | C5 | C4 | H3 | 59.2° | 60.0° |
| C6 | C5 | C4 | H4 | 61.5° | 60.0° |
| C6 | C5 | H5 | H6 | 118.1° | 120.0° |
| C5 | C6 | H7 | H8 | 119.9° | 120.0° |
| C5 | C4 | N3 | H3 | 119.6° | 120.0° |
| C5 | C4 | N3 | H4 | 119.7° | 120.0° |
| C5 | C4 | N3 | C2 | 166.7° | 180.0° |
| C5 | C4 | N3 | H1 | 72.3° | 56.0° |
| C5 | C4 | H3 | H4 | 121.0° | 120.0° |
| C4 | C5 | H5 | H6 | 118.1° | 120.0° |
| C4 | C5 | C6 | H7 | 96.4° | 60.0° |
| C4 | C5 | C6 | H8 | 143.7° | 60.1° |
| C4 | N3 | C2 | H1 | 121.0° | 124.0° |
| C4 | N3 | C2 | C8 | 65.7° | 155.0° |
| C4 | N3 | C2 | C1 | 169.6° | 85.0° |
| N3 | C4 | H3 | H4 | 121.1° | 120.0° |
| N3 | C4 | C5 | H5 | 60.6° | 60.0° |
| N3 | C4 | C5 | H6 | 58.2° | 60.0° |
| C4 | N3 | C2 | H15 | 53.2° | 35.0° |
| N16 | C17 | N13 | H11 | 180.0° | 179.6° |
| N16 | C17 | N13 | C12 | 180.0° | 180.0° |
| N16 | C17 | N13 | C14 | 0.1° | 0.5° |
| C17 | N16 | C15 | C14 | 0.0° | 0.0° |
| C17 | N16 | C15 | H10 | 180.0° | 179.7° |
| N13 | C17 | N16 | C15 | 0.0° | 0.3° |
| C17 | N13 | C12 | C11 | 19.5° | 180.0° |
| C17 | N13 | C12 | C14 | 179.9° | 179.5° |
| C17 | N13 | C12 | C18 | 162.1° | 0.3° |
| C17 | N13 | C14 | C15 | 0.1° | 0.4° |
| C17 | N13 | C14 | H18 | 179.9° | 179.6° |
| N16 | C15 | C14 | N13 | 0.1° | 0.3° |
| N16 | C15 | C14 | H10 | 180.0° | 179.7° |
| C15 | N16 | C17 | H11 | 179.9° | 179.9° |
| N16 | C15 | C14 | H18 | 179.9° | 179.7° |
| N3 | C2 | C8 | C9 | 69.2° | 40.0° |
| N3 | C2 | C8 | C18 | 108.2° | 140.2° |
| N3 | C2 | C8 | C1 | 121.6° | 120.1° |
| N3 | C2 | C8 | H15 | 118.8° | 120.0° |
| N3 | C2 | C1 | H15 | 116.4° | 120.0° |
| C2 | N3 | C4 | H3 | 47.1° | 60.0° |
| C2 | N3 | C4 | H4 | 73.6° | 59.9° |
| N3 | C2 | C1 | H12 | 180.0° | 60.0° |
| N3 | C2 | C1 | H13 | 60.0° | 180.0° |
| N3 | C2 | C1 | H14 | 60.0° | 60.0° |
| C10 | C11 | C12 | H17 | 180.0° | 179.7° |
| C10 | C11 | C12 | N13 | 178.2° | 180.0° |
| C11 | C10 | C9 | H9 | 180.0° | 179.9° |
| C10 | C11 | C12 | C18 | 0.1° | 0.3° |
| C11 | C10 | C9 | C8 | 0.0° | 0.1° |
| C11 | C10 | C9 | H16 | 180.0° | 179.9° |
| C11 | C12 | N13 | C18 | 178.4° | 179.7° |
| C11 | C12 | N13 | C14 | 160.6° | 0.5° |
| C12 | C11 | C10 | C9 | 0.1° | 0.4° |
| C11 | C12 | C18 | C8 | 0.1° | 0.1° |
| C12 | C11 | C10 | H9 | 179.9° | 179.7° |
| C11 | C12 | C18 | H19 | 179.9° | 180.0° |
| C12 | N13 | C14 | C15 | 180.0° | 180.0° |
| N13 | C12 | C18 | C8 | 178.3° | 179.7° |
| C12 | N13 | C17 | H11 | 0.1° | 0.3° |
| N13 | C12 | C11 | H17 | 1.8° | 0.2° |
| C12 | N13 | C14 | H18 | 0.1° | 0.0° |
| N13 | C12 | C18 | H19 | 1.7° | 0.3° |
| C14 | N13 | C12 | C18 | 17.8° | 179.2° |
| N13 | C14 | C15 | H18 | 180.0° | 180.0° |
| N13 | C14 | C15 | H10 | 179.9° | 180.0° |
| C14 | N13 | C17 | H11 | 179.9° | 179.9° |
| C10 | C9 | C8 | H16 | 180.0° | 179.9° |
| C10 | C9 | C8 | C18 | 0.0° | 0.2° |
| C10 | C9 | C8 | C2 | 177.3° | 180.0° |
| C9 | C10 | C11 | H17 | 179.9° | 179.9° |
| C12 | C18 | C8 | C9 | 0.0° | 0.2° |
| C12 | C18 | C8 | H19 | 180.0° | 180.0° |
| C12 | C18 | C8 | C2 | 177.5° | 180.0° |
| C18 | C12 | C11 | H17 | 179.9° | 179.9° |
| C9 | C8 | C18 | C2 | 177.4° | 179.8° |
| C9 | C8 | C2 | C1 | 52.4° | 80.1° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C9 | C8 | C2 | H15 | 171.9° | 160.0° |
| C9 | C8 | C18 | H19 | 180.0° | 179.8° |
| C18 | C8 | C2 | C1 | 130.2° | 99.7° |
| C18 | C8 | C2 | H15 | 10.7° | 20.2° |
| C18 | C8 | C9 | H16 | 180.0° | 179.8° |
| C8 | C2 | C1 | H15 | 119.6° | 119.9° |
| C8 | C2 | N3 | H1 | 55.3° | 31.0° |
| C8 | C2 | C1 | H12 | 56.0° | 180.0° |
| C8 | C2 | C1 | H13 | 64.0° | 60.0° |
| C8 | C2 | C1 | H14 | 176.0° | 60.1° |
| C2 | C8 | C9 | H16 | 2.6° | 0.0° |
| C2 | C8 | C18 | H19 | 2.5° | 0.0° |
| C1 | C2 | N3 | H1 | 69.5° | 151.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.0° |
| C2 | C1 | H12 | H14 | 120.0° | 119.9° |
| C2 | C1 | H13 | H14 | 120.0° | 120.0° |
| H1 | N3 | C4 | H3 | 168.1° | 64.0° |
| H1 | N3 | C4 | H4 | 47.4° | 176.0° |
| H1 | N3 | C2 | H15 | 174.1° | 89.0° |
| H3 | C4 | C5 | H5 | 179.8° | 180.0° |
| H3 | C4 | C5 | H6 | 61.4° | 60.0° |
| H4 | C4 | C5 | H5 | 59.1° | 60.1° |
| H4 | C4 | C5 | H6 | 177.9° | NaN° |
| H5 | C5 | C6 | H7 | 24.2° | 179.9° |
| H5 | C5 | C6 | H8 | 95.7° | 60.0° |
| H6 | C5 | C6 | H7 | 143.0° | 60.0° |
| H6 | C5 | C6 | H8 | 23.1° | 180.0° |
| H9 | C10 | C9 | H16 | 0.0° | 0.0° |
| H9 | C10 | C11 | H17 | 0.1° | 0.0° |
| H10 | C15 | C14 | H18 | 0.1° | 0.0° |
| H12 | C1 | H13 | H14 | 120.0° | 120.1° |
| H12 | C1 | C2 | H15 | 63.6° | 60.0° |
| H13 | C1 | C2 | H15 | 176.4° | 59.9° |
| H14 | C1 | C2 | H15 | 56.4° | 180.0° |
