A1C8H
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F04 | C02 | sing | 1.40Å | 1.36Å | |
| F01 | C02 | sing | 1.40Å | 1.36Å | |
| C02 | F03 | sing | 1.40Å | 1.36Å | |
| C02 | C05 | sing | 1.51Å | 1.53Å | |
| C05 | C06 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C29 | sing | 1.38Å | 1.39Å | Aromatic |
| C06 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C29 | N28 | doub | 1.32Å | 1.32Å | Aromatic |
| C07 | C08 | doub | 1.39Å | 1.38Å | Aromatic |
| N28 | C08 | sing | 1.32Å | 1.32Å | Aromatic |
| C08 | N09 | sing | 1.39Å | 1.45Å | |
| N09 | C10 | sing | 1.35Å | 1.45Å | |
| C10 | O27 | doub | 1.22Å | 1.18Å | |
| C10 | N11 | sing | 1.35Å | 1.45Å | |
| C26 | N11 | sing | 1.47Å | 1.41Å | |
| C26 | C25 | sing | 1.53Å | 1.53Å | |
| N11 | C12 | sing | 1.47Å | 1.41Å | |
| C25 | N14 | sing | 1.47Å | 1.49Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | N14 | sing | 1.47Å | 1.49Å | |
| N14 | C15 | sing | 1.39Å | 1.45Å | |
| F24 | C21 | sing | 1.40Å | 1.36Å | |
| C15 | N16 | doub | 1.32Å | 1.32Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.39Å | Aromatic |
| N16 | C17 | sing | 1.32Å | 1.32Å | Aromatic |
| C21 | F23 | sing | 1.40Å | 1.36Å | |
| C21 | C20 | sing | 1.51Å | 1.53Å | |
| C21 | F22 | sing | 1.40Å | 1.36Å | |
| C20 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.38Å | Aromatic |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| C17 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | H7 | sing | 1.08Å | 1.08Å | |
| C25 | H8 | sing | 1.09Å | 1.10Å | |
| C25 | H9 | sing | 1.09Å | 1.10Å | |
| C26 | H10 | sing | 1.09Å | 1.10Å | |
| C26 | H11 | sing | 1.09Å | 1.10Å | |
| C06 | H12 | sing | 1.08Å | 1.08Å | |
| C07 | H13 | sing | 1.08Å | 1.08Å | |
| C29 | H14 | sing | 1.08Å | 1.08Å | |
| N09 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F04 | C02 | F01 | 109.2° | 109.5° |
| F04 | C02 | F03 | 109.3° | 109.5° |
| F04 | C02 | C05 | 109.4° | 109.5° |
| F01 | C02 | F03 | 109.8° | 109.5° |
| F01 | C02 | C05 | 109.3° | 109.5° |
| F03 | C02 | C05 | 109.8° | 109.4° |
| C02 | C05 | C06 | 119.4° | 120.4° |
| C02 | C05 | C29 | 120.5° | 120.3° |
| C06 | C05 | C29 | 120.1° | 119.3° |
| C05 | C06 | C07 | 117.6° | 118.5° |
| C05 | C06 | H12 | 121.2° | 120.7° |
| C05 | C29 | N28 | 119.9° | 120.9° |
| C05 | C29 | H14 | 120.1° | 119.6° |
| C06 | C07 | C08 | 120.0° | 119.1° |
| C07 | C06 | H12 | 121.2° | 120.7° |
| C06 | C07 | H13 | 120.0° | 120.5° |
| C29 | N28 | C08 | 122.3° | 121.6° |
| N28 | C29 | H14 | 120.1° | 119.5° |
| C07 | C08 | N28 | 120.2° | 120.6° |
| C07 | C08 | N09 | 118.1° | 119.8° |
| C08 | C07 | H13 | 120.0° | 120.4° |
| N28 | C08 | N09 | 121.7° | 119.6° |
| C08 | N09 | C10 | 125.1° | 120.0° |
| C08 | N09 | H15 | 117.4° | 120.1° |
| N09 | C10 | O27 | 121.5° | 120.0° |
| N09 | C10 | N11 | 118.3° | 120.0° |
| C10 | N09 | H15 | 117.4° | 120.0° |
| O27 | C10 | N11 | 120.3° | 120.0° |
| C10 | N11 | C26 | 122.0° | 120.9° |
| C10 | N11 | C12 | 123.9° | 120.9° |
| N11 | C26 | C25 | 113.7° | 108.5° |
| C26 | N11 | C12 | 114.1° | 118.2° |
| N11 | C26 | H10 | 108.4° | 109.7° |
| N11 | C26 | H11 | 108.4° | 109.6° |
| C26 | C25 | N14 | 111.9° | 109.4° |
| C26 | C25 | H8 | 108.9° | 109.5° |
| C26 | C25 | H9 | 108.9° | 109.5° |
| C25 | C26 | H10 | 108.4° | 109.6° |
| C25 | C26 | H11 | 108.4° | 109.6° |
| N11 | C12 | C13 | 114.3° | 108.6° |
| N11 | C12 | H1 | 108.2° | 109.6° |
| N11 | C12 | H2 | 108.3° | 109.8° |
| C25 | N14 | C13 | 105.6° | 111.3° |
| C25 | N14 | C15 | 119.3° | 111.0° |
| N14 | C25 | H8 | 108.9° | 109.5° |
| N14 | C25 | H9 | 108.9° | 109.5° |
| C12 | C13 | N14 | 113.0° | 109.3° |
| C13 | C12 | H1 | 108.3° | 109.7° |
| C13 | C12 | H2 | 108.2° | 109.6° |
| C12 | C13 | H3 | 108.6° | 109.5° |
| C12 | C13 | H4 | 108.6° | 109.5° |
| C13 | N14 | C15 | 120.9° | 111.0° |
| N14 | C13 | H3 | 108.6° | 109.4° |
| N14 | C13 | H4 | 108.6° | 109.5° |
| N14 | C15 | N16 | 118.8° | 119.7° |
| N14 | C15 | C20 | 121.0° | 119.7° |
| F24 | C21 | F23 | 109.9° | 109.5° |
| F24 | C21 | C20 | 110.0° | 109.5° |
| F24 | C21 | F22 | 108.9° | 109.5° |
| N16 | C15 | C20 | 120.2° | 120.6° |
| C15 | N16 | C17 | 121.4° | 121.6° |
| C15 | C20 | C21 | 121.2° | 120.5° |
| C15 | C20 | C19 | 120.3° | 119.1° |
| N16 | C17 | C18 | 121.2° | 120.8° |
| N16 | C17 | H6 | 119.4° | 119.6° |
| F23 | C21 | C20 | 110.0° | 109.5° |
| F23 | C21 | F22 | 109.0° | 109.5° |
| C20 | C21 | F22 | 109.0° | 109.4° |
| C21 | C20 | C19 | 118.6° | 120.4° |
| C20 | C19 | C18 | 117.2° | 118.5° |
| C20 | C19 | H5 | 121.4° | 120.8° |
| C17 | C18 | C19 | 119.7° | 119.4° |
| C18 | C17 | H6 | 119.4° | 119.5° |
| C17 | C18 | H7 | 120.1° | 120.4° |
| C18 | C19 | H5 | 121.4° | 120.8° |
| C19 | C18 | H7 | 120.1° | 120.3° |
| H1 | C12 | H2 | 109.5° | 109.6° |
| H3 | C13 | H4 | 109.5° | 109.6° |
| H8 | C25 | H9 | 109.4° | 109.4° |
| H10 | C26 | H11 | 109.5° | 109.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F04 | C02 | F01 | F03 | 119.8° | 120.0° |
| F04 | C02 | F01 | C05 | 119.7° | 120.0° |
| F04 | C02 | F03 | C05 | 120.0° | 120.0° |
| F04 | C02 | C05 | C06 | 66.9° | 150.0° |
| F04 | C02 | C05 | C29 | 113.4° | 29.7° |
| F01 | C02 | F03 | C05 | 120.3° | 120.0° |
| F01 | C02 | C05 | C06 | 52.6° | 30.0° |
| F01 | C02 | C05 | C29 | 127.1° | 149.7° |
| F03 | C02 | C05 | C06 | 173.1° | 90.0° |
| F03 | C02 | C05 | C29 | 6.5° | 90.3° |
| C02 | C05 | C06 | C29 | 179.7° | 179.7° |
| C02 | C05 | C06 | C07 | 180.0° | 180.0° |
| C02 | C05 | C29 | N28 | 180.0° | 179.8° |
| C02 | C05 | C06 | H12 | 0.0° | 0.0° |
| C02 | C05 | C29 | H14 | 0.0° | 0.0° |
| C05 | C06 | C07 | H12 | 180.0° | 180.0° |
| C06 | C05 | C29 | N28 | 0.3° | 0.5° |
| C05 | C06 | C07 | C08 | 0.4° | 0.0° |
| C05 | C06 | C07 | H13 | 179.6° | 180.0° |
| C06 | C05 | C29 | H14 | 179.7° | 179.7° |
| C29 | C05 | C06 | C07 | 0.3° | 0.3° |
| C05 | C29 | N28 | H14 | 180.0° | 179.8° |
| C05 | C29 | N28 | C08 | 0.4° | 0.5° |
| C29 | C05 | C06 | H12 | 179.7° | 179.8° |
| C06 | C07 | C08 | H13 | 180.0° | 180.0° |
| C06 | C07 | C08 | N28 | 0.5° | 0.0° |
| C06 | C07 | C08 | N09 | 179.6° | 180.0° |
| C29 | N28 | C08 | C07 | 0.5° | 0.3° |
| C29 | N28 | C08 | N09 | 179.6° | 179.7° |
| C07 | C08 | N28 | N09 | 179.1° | 180.0° |
| C07 | C08 | N09 | C10 | 166.9° | 17.8° |
| C08 | C07 | C06 | H12 | 179.6° | 180.0° |
| C07 | C08 | N09 | H15 | 13.1° | 162.2° |
| N28 | C08 | N09 | C10 | 14.1° | 162.2° |
| N28 | C08 | C07 | H13 | 179.5° | 180.0° |
| C08 | N28 | C29 | H14 | 179.6° | 179.7° |
| N28 | C08 | N09 | H15 | 166.0° | 17.8° |
| C08 | N09 | C10 | H15 | 180.0° | 179.9° |
| C08 | N09 | C10 | O27 | 0.3° | 5.8° |
| C08 | N09 | C10 | N11 | 180.0° | 173.9° |
| N09 | C08 | C07 | H13 | 0.4° | 0.0° |
| N09 | C10 | O27 | N11 | 179.6° | 179.7° |
| N09 | C10 | N11 | C26 | 0.6° | 174.7° |
| N09 | C10 | N11 | C12 | 179.8° | 5.3° |
| O27 | C10 | N11 | C26 | 179.8° | 5.0° |
| O27 | C10 | N11 | C12 | 0.6° | 175.0° |
| O27 | C10 | N09 | H15 | 179.6° | 174.2° |
| C10 | N11 | C26 | C12 | 179.2° | 180.0° |
| C10 | N11 | C26 | C25 | 132.3° | 128.9° |
| C10 | N11 | C12 | C13 | 134.5° | 128.8° |
| C10 | N11 | C12 | H1 | 104.8° | 9.1° |
| C10 | N11 | C12 | H2 | 13.8° | 111.4° |
| C10 | N11 | C26 | H10 | 11.7° | 111.4° |
| C10 | N11 | C26 | H11 | 107.0° | 9.2° |
| N11 | C10 | N09 | H15 | 0.0° | 6.1° |
| N11 | C26 | C25 | H10 | 120.6° | 119.7° |
| N11 | C26 | C25 | H11 | 120.6° | 119.7° |
| N11 | C26 | C25 | N14 | 56.0° | 53.8° |
| C26 | N11 | C12 | C13 | 46.3° | 51.2° |
| C26 | N11 | C12 | H1 | 74.4° | 171.0° |
| C26 | N11 | C12 | H2 | 167.0° | 68.6° |
| N11 | C26 | C25 | H8 | 64.3° | 66.1° |
| N11 | C26 | C25 | H9 | 176.4° | 173.9° |
| N11 | C26 | H10 | H11 | 118.1° | 120.5° |
| C25 | C26 | N11 | C12 | 48.4° | 51.2° |
| C26 | C25 | N14 | H8 | 120.4° | 120.0° |
| C26 | C25 | N14 | H9 | 120.4° | 120.0° |
| C26 | C25 | N14 | C13 | 57.4° | 63.1° |
| C26 | C25 | N14 | C15 | 162.4° | 172.7° |
| C26 | C25 | H8 | H9 | 118.9° | 120.0° |
| C25 | C26 | H10 | H11 | 118.1° | 120.5° |
| N11 | C12 | C13 | H1 | 120.7° | 119.7° |
| N11 | C12 | C13 | H2 | 120.7° | 119.9° |
| N11 | C12 | C13 | N14 | 51.7° | 53.8° |
| N11 | C12 | H1 | H2 | 117.8° | 120.6° |
| N11 | C12 | C13 | H3 | 172.2° | 173.7° |
| N11 | C12 | C13 | H4 | 68.8° | 66.1° |
| C12 | N11 | C26 | H10 | 169.1° | 68.5° |
| C12 | N11 | C26 | H11 | 72.2° | 170.9° |
| C25 | N14 | C13 | C12 | 55.5° | 63.1° |
| C25 | N14 | C13 | C15 | 139.4° | 124.2° |
| C25 | N14 | C15 | N16 | 46.3° | 59.6° |
| C25 | N14 | C15 | C20 | 133.4° | 120.2° |
| C25 | N14 | C13 | H3 | 176.0° | 177.0° |
| C25 | N14 | C13 | H4 | 65.0° | 56.9° |
| N14 | C25 | H8 | H9 | 118.9° | 120.0° |
| N14 | C25 | C26 | H10 | 176.6° | 65.9° |
| N14 | C25 | C26 | H11 | 64.6° | 173.5° |
| C12 | C13 | N14 | H3 | 120.5° | 120.0° |
| C12 | C13 | N14 | H4 | 120.5° | 120.0° |
| C12 | C13 | N14 | C15 | 165.1° | 172.7° |
| C13 | C12 | H1 | H2 | 117.8° | 120.4° |
| C12 | C13 | H3 | H4 | 118.4° | 120.1° |
| C13 | N14 | C15 | N16 | 87.7° | 64.7° |
| C13 | N14 | C15 | C20 | 92.6° | 115.5° |
| N14 | C13 | C12 | H1 | 69.0° | 173.6° |
| N14 | C13 | C12 | H2 | 172.4° | 66.1° |
| N14 | C13 | H3 | H4 | 118.4° | 120.0° |
| C13 | N14 | C25 | H8 | 62.9° | 56.9° |
| C13 | N14 | C25 | H9 | 177.8° | 176.9° |
| N14 | C15 | N16 | C20 | 179.7° | 179.8° |
| N14 | C15 | N16 | C17 | 180.0° | 179.8° |
| N14 | C15 | C20 | C21 | 0.1° | 0.2° |
| N14 | C15 | C20 | C19 | 179.9° | 179.7° |
| C15 | N14 | C13 | H3 | 44.6° | 52.8° |
| C15 | N14 | C13 | H4 | 74.4° | 67.3° |
| C15 | N14 | C25 | H8 | 77.2° | 67.3° |
| C15 | N14 | C25 | H9 | 42.1° | 52.7° |
| F24 | C21 | C20 | C15 | 53.8° | 64.7° |
| F24 | C21 | F23 | C20 | 121.2° | 120.0° |
| F24 | C21 | F23 | F22 | 119.3° | 120.0° |
| F24 | C21 | C20 | F22 | 119.4° | 120.0° |
| F24 | C21 | C20 | C19 | 126.2° | 115.2° |
| N16 | C15 | C20 | C21 | 179.8° | 179.9° |
| N16 | C15 | C20 | C19 | 0.2° | 0.0° |
| C15 | N16 | C17 | C18 | 0.3° | 0.0° |
| C15 | N16 | C17 | H6 | 179.7° | 180.0° |
| C20 | C15 | N16 | C17 | 0.3° | 0.0° |
| C15 | C20 | C21 | F23 | 67.4° | 175.2° |
| C15 | C20 | C21 | C19 | 180.0° | 179.9° |
| C15 | C20 | C21 | F22 | 173.2° | 55.2° |
| C15 | C20 | C19 | C18 | 0.1° | 0.0° |
| C15 | C20 | C19 | H5 | 179.9° | 180.0° |
| N16 | C17 | C18 | H6 | 180.0° | 180.0° |
| N16 | C17 | C18 | C19 | 0.2° | 0.0° |
| N16 | C17 | C18 | H7 | 179.8° | 180.0° |
| F23 | C21 | C20 | F22 | 119.5° | 120.0° |
| F23 | C21 | C20 | C19 | 112.6° | 4.9° |
| C21 | C20 | C19 | C18 | 179.9° | 179.9° |
| C21 | C20 | C19 | H5 | 0.1° | 0.1° |
| F22 | C21 | C20 | C19 | 6.8° | 124.8° |
| C20 | C19 | C18 | C17 | 0.1° | 0.0° |
| C20 | C19 | C18 | H5 | 180.0° | 180.0° |
| C20 | C19 | C18 | H7 | 179.9° | 180.0° |
| C17 | C18 | C19 | H7 | 180.0° | 180.0° |
| C17 | C18 | C19 | H5 | 179.9° | 180.0° |
| C19 | C18 | C17 | H6 | 179.8° | 180.0° |
| H1 | C12 | C13 | H3 | 51.5° | 66.5° |
| H1 | C12 | C13 | H4 | 170.5° | 53.6° |
| H2 | C12 | C13 | H3 | 67.1° | 53.8° |
| H2 | C12 | C13 | H4 | 51.9° | 174.0° |
| H5 | C19 | C18 | H7 | 0.1° | 0.0° |
| H6 | C17 | C18 | H7 | 0.2° | 0.0° |
| H8 | C25 | C26 | H10 | 56.3° | 174.1° |
| H8 | C25 | C26 | H11 | 175.0° | 53.5° |
| H9 | C25 | C26 | H10 | 63.0° | 54.1° |
| H9 | C25 | C26 | H11 | 55.8° | 66.5° |
| H12 | C06 | C07 | H13 | 0.4° | 0.0° |
