A0F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F03 | C02 | sing | 1.40Å | 1.38Å | |
| C02 | F01 | sing | 1.40Å | 1.37Å | |
| C02 | F04 | sing | 1.40Å | 1.35Å | |
| C02 | C05 | sing | 1.51Å | 1.51Å | |
| N06 | C05 | doub | 1.32Å | 1.30Å | Aromatic |
| N06 | C07 | sing | 1.32Å | 1.33Å | Aromatic |
| C05 | C30 | sing | 1.38Å | 1.38Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C22 | sing | 1.39Å | 1.37Å | Aromatic |
| O21 | C22 | sing | 1.36Å | 1.41Å | |
| O21 | C20 | sing | 1.36Å | 1.43Å | |
| C28 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C28 | C20 | sing | 1.39Å | 1.37Å | Aromatic |
| C30 | C09 | doub | 1.39Å | 1.40Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
| C29 | C17 | sing | 1.40Å | 1.36Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C09 | N10 | sing | 1.39Å | 1.46Å | |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C15 | sing | 1.48Å | 1.54Å | |
| C17 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| N14 | C15 | doub | 1.30Å | 1.40Å | Aromatic |
| N14 | C13 | sing | 1.31Å | 1.49Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.42Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | S16 | sing | 1.76Å | 1.64Å | Aromatic |
| C13 | C12 | doub | 1.34Å | 1.42Å | Aromatic |
| N10 | C11 | sing | 1.47Å | 1.46Å | |
| S16 | C12 | sing | 1.76Å | 1.58Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.51Å | |
| C13 | H131 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C28 | H281 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F03 | C02 | F01 | 110.5° | 109.4° |
| F03 | C02 | F04 | 108.4° | 109.5° |
| F03 | C02 | C05 | 113.9° | 109.5° |
| F01 | C02 | F04 | 109.4° | 109.5° |
| F01 | C02 | C05 | 108.4° | 109.5° |
| F04 | C02 | C05 | 106.2° | 109.5° |
| C02 | C05 | N06 | 117.0° | 119.6° |
| C02 | C05 | C30 | 120.5° | 119.6° |
| C05 | N06 | C07 | 119.2° | 122.0° |
| N06 | C05 | C30 | 122.5° | 120.8° |
| N06 | C07 | C08 | 121.8° | 120.8° |
| N06 | C07 | H071 | 119.1° | 119.6° |
| C05 | C30 | C09 | 121.2° | 119.1° |
| C05 | C30 | H301 | 119.4° | 120.4° |
| C07 | C08 | C09 | 120.1° | 119.0° |
| C08 | C07 | H071 | 119.1° | 119.6° |
| C07 | C08 | H081 | 119.9° | 120.5° |
| C26 | C27 | C22 | 120.5° | 120.0° |
| C27 | C26 | C25 | 119.9° | 120.0° |
| C27 | C26 | H261 | 120.0° | 120.0° |
| C26 | C27 | H271 | 119.7° | 120.0° |
| C27 | C22 | O21 | 115.0° | 120.1° |
| C27 | C22 | C23 | 120.3° | 119.9° |
| C22 | C27 | H271 | 119.8° | 120.0° |
| C22 | O21 | C20 | 120.1° | 118.0° |
| O21 | C22 | C23 | 124.7° | 120.0° |
| O21 | C20 | C28 | 113.4° | 119.9° |
| O21 | C20 | C19 | 130.3° | 119.9° |
| C29 | C28 | C20 | 122.5° | 120.0° |
| C28 | C29 | C17 | 122.1° | 119.9° |
| C29 | C28 | H281 | 118.8° | 120.0° |
| C28 | C29 | H291 | 118.9° | 120.0° |
| C28 | C20 | C19 | 116.3° | 120.2° |
| C20 | C28 | H281 | 118.7° | 120.0° |
| C30 | C09 | C08 | 115.2° | 118.3° |
| C30 | C09 | N10 | 122.4° | 120.8° |
| C09 | C30 | H301 | 119.4° | 120.5° |
| C26 | C25 | C24 | 119.6° | 120.1° |
| C25 | C26 | H261 | 120.1° | 120.0° |
| C26 | C25 | H251 | 120.2° | 119.9° |
| C08 | C09 | N10 | 122.4° | 120.9° |
| C09 | C08 | H081 | 119.9° | 120.5° |
| C29 | C17 | C15 | 114.5° | 120.1° |
| C29 | C17 | C18 | 117.6° | 119.9° |
| C17 | C29 | H291 | 118.9° | 120.1° |
| C22 | C23 | C24 | 119.2° | 119.9° |
| C22 | C23 | H231 | 120.4° | 120.0° |
| C20 | C19 | C18 | 121.4° | 120.1° |
| C20 | C19 | H191 | 119.3° | 120.0° |
| C09 | N10 | C11 | 124.8° | 120.0° |
| C09 | N10 | H101 | 105.5° | 120.0° |
| C25 | C24 | C23 | 120.4° | 120.0° |
| C25 | C24 | H241 | 119.8° | 120.0° |
| C24 | C25 | H251 | 120.2° | 119.9° |
| C15 | C17 | C18 | 127.9° | 120.1° |
| C17 | C15 | N14 | 121.3° | 125.5° |
| C17 | C15 | S16 | 130.0° | 125.5° |
| C17 | C18 | C19 | 120.1° | 119.9° |
| C17 | C18 | H181 | 120.0° | 120.1° |
| C15 | N14 | C13 | 110.6° | 117.0° |
| N14 | C15 | S16 | 108.8° | 109.1° |
| N14 | C13 | C12 | 110.3° | 115.9° |
| N14 | C13 | H131 | 124.8° | 122.1° |
| C19 | C18 | H181 | 120.0° | 120.0° |
| C18 | C19 | H191 | 119.3° | 119.9° |
| C23 | C24 | H241 | 119.8° | 119.9° |
| C24 | C23 | H231 | 120.4° | 120.0° |
| C15 | S16 | C12 | 100.4° | 89.8° |
| C13 | C12 | S16 | 109.8° | 108.2° |
| C13 | C12 | C11 | 125.3° | 125.9° |
| C12 | C13 | H131 | 124.8° | 122.0° |
| N10 | C11 | C12 | 116.7° | 109.5° |
| N10 | C11 | H112 | 107.6° | 109.5° |
| N10 | C11 | H111 | 107.6° | 109.4° |
| C11 | N10 | H101 | 105.5° | 120.0° |
| S16 | C12 | C11 | 124.8° | 125.8° |
| C12 | C11 | H112 | 107.6° | 109.5° |
| C12 | C11 | H111 | 107.6° | 109.5° |
| H112 | C11 | H111 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F03 | C02 | F01 | F04 | 119.2° | 120.0° |
| F03 | C02 | F01 | C05 | 125.4° | 120.0° |
| F03 | C02 | F04 | C05 | 122.7° | 120.0° |
| F03 | C02 | C05 | N06 | 39.9° | 29.7° |
| F03 | C02 | C05 | C30 | 140.6° | 150.0° |
| F01 | C02 | F04 | C05 | 116.8° | 120.0° |
| F01 | C02 | C05 | N06 | 83.5° | 90.2° |
| F01 | C02 | C05 | C30 | 96.0° | 90.0° |
| F04 | C02 | C05 | N06 | 159.1° | 149.8° |
| F04 | C02 | C05 | C30 | 21.4° | 30.0° |
| C02 | C05 | N06 | C30 | 179.5° | 179.8° |
| C02 | C05 | N06 | C07 | 179.6° | 180.0° |
| C02 | C05 | C30 | C09 | 179.8° | 180.0° |
| C02 | C05 | C30 | H301 | 0.2° | 0.0° |
| C05 | N06 | C07 | C08 | 0.2° | 0.1° |
| N06 | C05 | C30 | C09 | 0.3° | 0.2° |
| C05 | N06 | C07 | H071 | 179.9° | 179.7° |
| N06 | C05 | C30 | H301 | 179.7° | 179.8° |
| C07 | N06 | C05 | C30 | 0.1° | 0.2° |
| N06 | C07 | C08 | H071 | 180.0° | 179.6° |
| N06 | C07 | C08 | C09 | 0.4° | 0.3° |
| N06 | C07 | C08 | H081 | 179.6° | 179.7° |
| C05 | C30 | C09 | H301 | 180.0° | 180.0° |
| C05 | C30 | C09 | C08 | 0.5° | 0.0° |
| C05 | C30 | C09 | N10 | 180.0° | 179.8° |
| C07 | C08 | C09 | C30 | 0.5° | 0.3° |
| C07 | C08 | C09 | H081 | 180.0° | 180.0° |
| C07 | C08 | C09 | N10 | 180.0° | 179.9° |
| C26 | C27 | C22 | H271 | 180.0° | 179.9° |
| C26 | C27 | C22 | O21 | 178.9° | 179.7° |
| C27 | C26 | C25 | H261 | 180.0° | 180.0° |
| C26 | C27 | C22 | C23 | 2.5° | 0.1° |
| C27 | C26 | C25 | C24 | 0.9° | 0.0° |
| C27 | C26 | C25 | H251 | 179.1° | 180.0° |
| C27 | C22 | O21 | C23 | 178.5° | 179.8° |
| C27 | C22 | O21 | C20 | 117.2° | 5.8° |
| C22 | C27 | C26 | C25 | 1.8° | 0.0° |
| C27 | C22 | C23 | C24 | 2.1° | 0.1° |
| C22 | C27 | C26 | H261 | 178.2° | 180.0° |
| C27 | C22 | C23 | H231 | 177.9° | 180.0° |
| C22 | O21 | C20 | C28 | 172.4° | 67.7° |
| C22 | O21 | C20 | C19 | 7.4° | 112.5° |
| O21 | C22 | C23 | C24 | 179.4° | 179.7° |
| O21 | C22 | C23 | H231 | 0.5° | 0.2° |
| O21 | C22 | C27 | H271 | 1.1° | 0.2° |
| O21 | C20 | C28 | C29 | 179.5° | 180.0° |
| O21 | C20 | C28 | C19 | 179.9° | 179.7° |
| C20 | O21 | C22 | C23 | 64.3° | 173.9° |
| O21 | C20 | C19 | C18 | 179.3° | 179.9° |
| O21 | C20 | C28 | H281 | 0.5° | 0.0° |
| O21 | C20 | C19 | H191 | 0.7° | 0.0° |
| C29 | C28 | C20 | H281 | 180.0° | 180.0° |
| C28 | C29 | C17 | H291 | 180.0° | 180.0° |
| C29 | C28 | C20 | C19 | 0.4° | 0.2° |
| C28 | C29 | C17 | C15 | 179.9° | 180.0° |
| C28 | C29 | C17 | C18 | 0.2° | 0.3° |
| C20 | C28 | C29 | C17 | 0.2° | 0.0° |
| C28 | C20 | C19 | C18 | 0.6° | 0.2° |
| C28 | C20 | C19 | H191 | 179.4° | 179.7° |
| C20 | C28 | C29 | H291 | 179.8° | 179.9° |
| C30 | C09 | C08 | N10 | 179.5° | 179.8° |
| C30 | C09 | N10 | C11 | 172.5° | 179.7° |
| C30 | C09 | C08 | H081 | 179.5° | 179.8° |
| C30 | C09 | N10 | H101 | 65.5° | 0.2° |
| C26 | C25 | C24 | H251 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.5° | 0.1° |
| C26 | C25 | C24 | H241 | 179.5° | 180.0° |
| C25 | C26 | C27 | H271 | 178.2° | 179.9° |
| C08 | C09 | N10 | C11 | 8.1° | 0.1° |
| C09 | C08 | C07 | H071 | 179.7° | 180.0° |
| C08 | C09 | C30 | H301 | 179.5° | 180.0° |
| C08 | C09 | N10 | H101 | 114.0° | 180.0° |
| C29 | C17 | C15 | C18 | 179.9° | 179.7° |
| C29 | C17 | C15 | N14 | 29.7° | 179.3° |
| C29 | C17 | C18 | C19 | 0.4° | 0.3° |
| C29 | C17 | C15 | S16 | 150.5° | 0.3° |
| C17 | C29 | C28 | H281 | 179.8° | 180.0° |
| C29 | C17 | C18 | H181 | 179.6° | 179.7° |
| C22 | C23 | C24 | C25 | 1.1° | 0.1° |
| C22 | C23 | C24 | H231 | 180.0° | 179.9° |
| C22 | C23 | C24 | H241 | 178.9° | 180.0° |
| C23 | C22 | C27 | H271 | 177.5° | 180.0° |
| C20 | C19 | C18 | C17 | 0.6° | 0.1° |
| C20 | C19 | C18 | H191 | 180.0° | 179.9° |
| C19 | C20 | C28 | H281 | 179.6° | 179.8° |
| C20 | C19 | C18 | H181 | 179.4° | 180.0° |
| C09 | N10 | C11 | H101 | 122.1° | 179.9° |
| C09 | N10 | C11 | C12 | 54.3° | 180.0° |
| N10 | C09 | C08 | H081 | 0.0° | 0.0° |
| C09 | N10 | C11 | H112 | 66.7° | 59.9° |
| C09 | N10 | C11 | H111 | 175.4° | 60.0° |
| N10 | C09 | C30 | H301 | 0.0° | 0.2° |
| C25 | C24 | C23 | H241 | 180.0° | 179.9° |
| C24 | C25 | C26 | H261 | 179.2° | 180.0° |
| C25 | C24 | C23 | H231 | 178.9° | 180.0° |
| C17 | C15 | N14 | S16 | 179.8° | 179.7° |
| C17 | C15 | N14 | C13 | 179.8° | 180.0° |
| C15 | C17 | C18 | C19 | 179.7° | 180.0° |
| C17 | C15 | S16 | C12 | 179.5° | 179.9° |
| C15 | C17 | C18 | H181 | 0.3° | 0.0° |
| C15 | C17 | C29 | H291 | 0.1° | 0.0° |
| C18 | C17 | C15 | N14 | 150.1° | 0.4° |
| C17 | C18 | C19 | H181 | 180.0° | 180.0° |
| C18 | C17 | C15 | S16 | 29.6° | 180.0° |
| C17 | C18 | C19 | H191 | 179.4° | 180.0° |
| C18 | C17 | C29 | H291 | 179.8° | 179.7° |
| C15 | N14 | C13 | C12 | 0.8° | 0.0° |
| N14 | C15 | S16 | C12 | 0.7° | 0.3° |
| C15 | N14 | C13 | H131 | 179.2° | 179.8° |
| C13 | N14 | C15 | S16 | 0.0° | 0.3° |
| N14 | C13 | C12 | H131 | 180.0° | 179.8° |
| N14 | C13 | C12 | S16 | 1.3° | 0.2° |
| N14 | C13 | C12 | C11 | 179.9° | 179.7° |
| C23 | C24 | C25 | H251 | 179.5° | 179.9° |
| C15 | S16 | C12 | C13 | 1.2° | 0.3° |
| C15 | S16 | C12 | C11 | 179.9° | 179.7° |
| C13 | C12 | C11 | N10 | 104.5° | 90.0° |
| C13 | C12 | S16 | C11 | 178.7° | 180.0° |
| C13 | C12 | C11 | H112 | 16.5° | 150.0° |
| C13 | C12 | C11 | H111 | 134.4° | 30.0° |
| N10 | C11 | C12 | S16 | 77.0° | 90.0° |
| N10 | C11 | C12 | H112 | 121.1° | 120.1° |
| N10 | C11 | C12 | H111 | 121.1° | 119.9° |
| N10 | C11 | H112 | H111 | 116.7° | 119.9° |
| S16 | C12 | C13 | H131 | 178.7° | 180.0° |
| S16 | C12 | C11 | H112 | 161.9° | 30.0° |
| S16 | C12 | C11 | H111 | 44.0° | 150.0° |
| C11 | C12 | C13 | H131 | 0.1° | 0.0° |
| C12 | C11 | H112 | H111 | 116.7° | 120.0° |
| C12 | C11 | N10 | H101 | 176.4° | 0.1° |
| H241 | C24 | C23 | H231 | 1.1° | 0.1° |
| H241 | C24 | C25 | H251 | 0.5° | 0.0° |
| H261 | C26 | C25 | H251 | 0.9° | 0.0° |
| H261 | C26 | C27 | H271 | 1.8° | 0.1° |
| H281 | C28 | C29 | H291 | 0.2° | 0.1° |
| H071 | C07 | C08 | H081 | 0.3° | 0.1° |
| H112 | C11 | N10 | H101 | 55.3° | 120.0° |
| H111 | C11 | N10 | H101 | 62.5° | 120.0° |
| H181 | C18 | C19 | H191 | 0.6° | 0.1° |
