A1IF7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.21Å | 1.26Å | |
| O03 | C02 | sing | 1.34Å | 1.26Å | |
| C04 | C02 | sing | 1.51Å | 1.53Å | |
| N05 | C04 | sing | 1.46Å | 1.45Å | |
| C06 | N05 | sing | 1.35Å | 1.46Å | |
| O07 | C06 | doub | 1.22Å | 1.19Å | |
| C08 | C06 | sing | 1.47Å | 1.53Å | |
| C09 | C08 | sing | 1.42Å | 1.39Å | |
| O10 | C09 | doub | 1.22Å | 1.18Å | |
| C11 | C09 | sing | 1.42Å | 1.39Å | |
| C12 | C11 | doub | 1.35Å | 1.39Å | |
| C14 | N13 | sing | 1.37Å | 1.32Å | |
| N15 | C14 | sing | 1.34Å | 1.34Å | |
| C16 | N15 | doub | 1.31Å | 1.32Å | |
| N17 | C16 | sing | 1.36Å | 1.32Å | |
| N13 | C12 | sing | 1.36Å | 1.34Å | |
| C18 | C12 | sing | 1.51Å | 1.53Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | sing | 1.51Å | 1.53Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C14 | doub | 1.40Å | 1.41Å | |
| N13 | N17 | sing | 1.40Å | 1.39Å | |
| C20 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| N17 | H171 | sing | 0.97Å | 1.00Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C11 | H111 | sing | 1.08Å | 1.08Å | |
| C18 | H182 | sing | 1.09Å | 1.10Å | |
| C18 | H181 | sing | 1.09Å | 1.10Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| N05 | H051 | sing | 0.97Å | 1.00Å | |
| O03 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | O03 | 119.7° | 120.0° |
| O01 | C02 | C04 | 119.8° | 120.0° |
| O03 | C02 | C04 | 120.5° | 120.0° |
| C02 | O03 | H1 | 109.5° | 117.0° |
| C02 | C04 | N05 | 111.2° | 109.5° |
| C02 | C04 | H042 | 109.0° | 109.4° |
| C02 | C04 | H041 | 109.0° | 109.5° |
| C04 | N05 | C06 | 119.6° | 120.0° |
| N05 | C04 | H042 | 109.0° | 109.5° |
| N05 | C04 | H041 | 109.0° | 109.5° |
| C04 | N05 | H051 | 120.2° | 120.0° |
| N05 | C06 | O07 | 119.7° | 120.0° |
| N05 | C06 | C08 | 120.5° | 120.0° |
| C06 | N05 | H051 | 120.2° | 120.0° |
| O07 | C06 | C08 | 119.8° | 120.0° |
| C06 | C08 | C09 | 120.1° | 120.7° |
| C06 | C08 | C14 | 121.4° | 120.7° |
| C08 | C09 | O10 | 120.1° | 120.6° |
| C08 | C09 | C11 | 119.0° | 118.7° |
| C09 | C08 | C14 | 118.5° | 118.6° |
| O10 | C09 | C11 | 120.8° | 120.7° |
| C09 | C11 | C12 | 119.4° | 119.9° |
| C09 | C11 | H111 | 120.3° | 120.0° |
| C11 | C12 | N13 | 120.3° | 121.5° |
| C11 | C12 | C18 | 120.0° | 119.3° |
| C12 | C11 | H111 | 120.3° | 120.0° |
| N13 | C14 | N15 | 108.0° | 108.0° |
| C14 | N13 | C12 | 121.6° | 121.4° |
| N13 | C14 | C08 | 121.2° | 119.8° |
| C14 | N13 | N17 | 107.4° | 106.1° |
| C14 | N15 | C16 | 108.9° | 110.0° |
| N15 | C14 | C08 | 130.8° | 132.2° |
| N15 | C16 | N17 | 108.5° | 109.2° |
| N15 | C16 | H161 | 125.7° | 125.4° |
| C16 | N17 | N13 | 107.1° | 106.6° |
| N17 | C16 | H161 | 125.7° | 125.4° |
| C16 | N17 | H171 | 126.4° | 126.7° |
| N13 | C12 | C18 | 119.6° | 119.3° |
| C12 | N13 | N17 | 131.0° | 132.5° |
| C12 | C18 | C19 | 112.1° | 109.5° |
| C12 | C18 | H182 | 108.8° | 109.5° |
| C12 | C18 | H181 | 108.8° | 109.5° |
| C18 | C19 | C20 | 115.9° | 109.5° |
| C19 | C18 | H182 | 108.8° | 109.4° |
| C19 | C18 | H181 | 108.8° | 109.4° |
| C18 | C19 | H191 | 107.9° | 109.5° |
| C18 | C19 | H192 | 107.8° | 109.5° |
| C19 | C20 | C21 | 119.9° | 120.0° |
| C19 | C20 | C25 | 120.5° | 120.0° |
| C20 | C19 | H191 | 107.9° | 109.4° |
| C20 | C19 | H192 | 107.9° | 109.5° |
| C20 | C21 | C22 | 120.3° | 120.0° |
| C21 | C20 | C25 | 119.6° | 120.0° |
| C20 | C21 | H211 | 119.9° | 120.0° |
| C21 | C22 | C23 | 120.0° | 120.0° |
| C22 | C21 | H211 | 119.9° | 120.0° |
| C21 | C22 | H221 | 120.0° | 120.0° |
| C22 | C23 | C24 | 119.9° | 120.0° |
| C23 | C22 | H221 | 120.0° | 120.0° |
| C22 | C23 | H231 | 120.0° | 120.0° |
| C23 | C24 | C25 | 120.0° | 120.0° |
| C24 | C23 | H231 | 120.1° | 120.0° |
| C23 | C24 | H241 | 120.0° | 120.0° |
| C24 | C25 | C20 | 120.1° | 120.0° |
| C25 | C24 | H241 | 120.0° | 120.0° |
| C24 | C25 | H251 | 119.9° | 120.0° |
| N13 | N17 | H171 | 126.5° | 126.7° |
| C20 | C25 | H251 | 119.9° | 120.0° |
| H042 | C04 | H041 | 109.5° | 109.4° |
| H182 | C18 | H181 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | O03 | C04 | 179.7° | 179.9° |
| O01 | C02 | C04 | N05 | 104.3° | 0.0° |
| O01 | C02 | C04 | H042 | 135.4° | 120.1° |
| O01 | C02 | C04 | H041 | 15.9° | 120.0° |
| O01 | C02 | O03 | H1 | 0.0° | 0.1° |
| O03 | C02 | C04 | N05 | 75.9° | 180.0° |
| O03 | C02 | C04 | H042 | 44.3° | 60.0° |
| O03 | C02 | C04 | H041 | 163.8° | 59.9° |
| C02 | C04 | N05 | H042 | 120.2° | 120.0° |
| C02 | C04 | N05 | H041 | 120.3° | 120.0° |
| C02 | C04 | N05 | C06 | 149.9° | 180.0° |
| C02 | C04 | H042 | H041 | 119.2° | 119.9° |
| C02 | C04 | N05 | H051 | 30.1° | 0.0° |
| C04 | C02 | O03 | H1 | 179.7° | 180.0° |
| C04 | N05 | C06 | H051 | 180.0° | 180.0° |
| C04 | N05 | C06 | O07 | 0.1° | 5.1° |
| C04 | N05 | C06 | C08 | 179.2° | 174.9° |
| N05 | C04 | H042 | H041 | 119.2° | 120.0° |
| N05 | C06 | O07 | C08 | 179.1° | 180.0° |
| N05 | C06 | C08 | C09 | 11.4° | 5.6° |
| N05 | C06 | C08 | C14 | 169.6° | 174.2° |
| C06 | N05 | C04 | H042 | 29.7° | 60.0° |
| C06 | N05 | C04 | H041 | 89.8° | 60.0° |
| O07 | C06 | C08 | C09 | 167.7° | 174.4° |
| O07 | C06 | C08 | C14 | 11.3° | 5.8° |
| O07 | C06 | N05 | H051 | 179.9° | 174.9° |
| C06 | C08 | C09 | C14 | 179.0° | 179.9° |
| C06 | C08 | C09 | O10 | 0.8° | 0.0° |
| C06 | C08 | C09 | C11 | 179.6° | 179.7° |
| C06 | C08 | C14 | N13 | 179.5° | 180.0° |
| C06 | C08 | C14 | N15 | 0.7° | 0.1° |
| C08 | C06 | N05 | H051 | 0.8° | 5.1° |
| C08 | C09 | O10 | C11 | 179.6° | 179.7° |
| C08 | C09 | C11 | C12 | 0.3° | 0.5° |
| C09 | C08 | C14 | N13 | 0.5° | 0.1° |
| C09 | C08 | C14 | N15 | 179.7° | 179.8° |
| C08 | C09 | C11 | H111 | 179.7° | 179.5° |
| O10 | C09 | C11 | C12 | 179.9° | 179.8° |
| O10 | C09 | C08 | C14 | 179.9° | 179.9° |
| O10 | C09 | C11 | H111 | 0.1° | 0.2° |
| C09 | C11 | C12 | H111 | 180.0° | 180.0° |
| C09 | C11 | C12 | N13 | 0.0° | 0.2° |
| C09 | C11 | C12 | C18 | 179.9° | 180.0° |
| C11 | C09 | C08 | C14 | 0.5° | 0.4° |
| C11 | C12 | N13 | C14 | 0.0° | 0.1° |
| C11 | C12 | N13 | C18 | 179.9° | 179.8° |
| C11 | C12 | C18 | C19 | 118.3° | 95.0° |
| C11 | C12 | N13 | N17 | 180.0° | 180.0° |
| C11 | C12 | C18 | H182 | 121.4° | 145.0° |
| C11 | C12 | C18 | H181 | 2.2° | 24.9° |
| N13 | C14 | N15 | C08 | 179.8° | 179.9° |
| N13 | C14 | N15 | C16 | 0.0° | 0.0° |
| C14 | N13 | N17 | C16 | 0.1° | 0.0° |
| C14 | N13 | C12 | N17 | 179.9° | 179.9° |
| C14 | N13 | C12 | C18 | 179.9° | 179.7° |
| C14 | N13 | N17 | H171 | 179.9° | 180.0° |
| C14 | N15 | C16 | N17 | 0.1° | 0.0° |
| N15 | C14 | N13 | C12 | 179.9° | 180.0° |
| N15 | C14 | N13 | N17 | 0.0° | 0.0° |
| C14 | N15 | C16 | H161 | 179.9° | 180.0° |
| N15 | C16 | N17 | H161 | 180.0° | 180.0° |
| C16 | N15 | C14 | C08 | 179.8° | 179.9° |
| N15 | C16 | N17 | N13 | 0.1° | 0.0° |
| N15 | C16 | N17 | H171 | 179.9° | 180.0° |
| C16 | N17 | N13 | C12 | 179.9° | 180.0° |
| C16 | N17 | N13 | H171 | 180.0° | 180.0° |
| N13 | C12 | C18 | C19 | 61.7° | 84.8° |
| C12 | N13 | C14 | C08 | 0.3° | 0.1° |
| C12 | N13 | N17 | H171 | 0.1° | 0.0° |
| N13 | C12 | C11 | H111 | 180.0° | 179.8° |
| N13 | C12 | C18 | H182 | 58.7° | 35.2° |
| N13 | C12 | C18 | H181 | 177.9° | 155.3° |
| C12 | C18 | C19 | H182 | 120.4° | 120.0° |
| C12 | C18 | C19 | H181 | 120.4° | 120.0° |
| C12 | C18 | C19 | C20 | 177.9° | 180.0° |
| C18 | C12 | N13 | N17 | 0.0° | 0.2° |
| C18 | C12 | C11 | H111 | 0.1° | 0.0° |
| C12 | C18 | H182 | H181 | 118.8° | 120.1° |
| C12 | C18 | C19 | H191 | 61.2° | 60.0° |
| C12 | C18 | C19 | H192 | 57.0° | 60.0° |
| C18 | C19 | C20 | H191 | 120.9° | 120.1° |
| C18 | C19 | C20 | H192 | 120.9° | 120.0° |
| C18 | C19 | C20 | C21 | 95.5° | 89.7° |
| C18 | C19 | C20 | C25 | 85.4° | 90.0° |
| C19 | C18 | H182 | H181 | 118.8° | 119.9° |
| C18 | C19 | H191 | H192 | 117.1° | 120.0° |
| C19 | C20 | C21 | C25 | 179.0° | 179.7° |
| C19 | C20 | C21 | C22 | 179.6° | 180.0° |
| C19 | C20 | C25 | C24 | 179.6° | 179.7° |
| C20 | C19 | C18 | H182 | 57.5° | 60.0° |
| C20 | C19 | C18 | H181 | 61.7° | 60.0° |
| C20 | C19 | H191 | H192 | 117.1° | 120.0° |
| C19 | C20 | C21 | H211 | 0.4° | 0.1° |
| C19 | C20 | C25 | H251 | 0.4° | 0.1° |
| C20 | C21 | C22 | H211 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.2° | 0.0° |
| C21 | C20 | C25 | C24 | 0.6° | 0.6° |
| C21 | C20 | C19 | H191 | 25.4° | 150.3° |
| C21 | C20 | C19 | H192 | 143.6° | 30.3° |
| C20 | C21 | C22 | H221 | 179.8° | 180.0° |
| C21 | C20 | C25 | H251 | 179.4° | 179.7° |
| C21 | C22 | C23 | H221 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.0° |
| C22 | C21 | C20 | C25 | 0.5° | 0.3° |
| C21 | C22 | C23 | H231 | 180.0° | 180.0° |
| C22 | C23 | C24 | H231 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 0.1° | 0.2° |
| C23 | C22 | C21 | H211 | 179.8° | 179.9° |
| C22 | C23 | C24 | H241 | 179.9° | 180.0° |
| C23 | C24 | C25 | H241 | 180.0° | 179.7° |
| C23 | C24 | C25 | C20 | 0.4° | 0.6° |
| C24 | C23 | C22 | H221 | 180.0° | 180.0° |
| C23 | C24 | C25 | H251 | 179.6° | 179.8° |
| C24 | C25 | C20 | H251 | 180.0° | 179.6° |
| C25 | C24 | C23 | H231 | 179.9° | 179.7° |
| C08 | C14 | N13 | N17 | 179.8° | 179.9° |
| N13 | N17 | C16 | H161 | 179.9° | 180.0° |
| C25 | C20 | C19 | H191 | 153.6° | 30.1° |
| C25 | C20 | C19 | H192 | 35.5° | 150.0° |
| C25 | C20 | C21 | H211 | 179.5° | 179.7° |
| C20 | C25 | C24 | H241 | 179.6° | 179.7° |
| H161 | C16 | N17 | H171 | 0.1° | 0.0° |
| H042 | C04 | N05 | H051 | 150.3° | 120.0° |
| H041 | C04 | N05 | H051 | 90.2° | 120.0° |
| H182 | C18 | C19 | H191 | 178.5° | 180.0° |
| H182 | C18 | C19 | H192 | 63.4° | 60.1° |
| H181 | C18 | C19 | H191 | 59.3° | 60.0° |
| H181 | C18 | C19 | H192 | 177.4° | 180.0° |
| H211 | C21 | C22 | H221 | 0.2° | 0.1° |
| H221 | C22 | C23 | H231 | 0.0° | 0.0° |
| H231 | C23 | C24 | H241 | 0.1° | 0.0° |
| H241 | C24 | C25 | H251 | 0.4° | 0.0° |
