A1AU7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C03 | sing | 1.53Å | 1.51Å | |
| C02 | F01 | sing | 1.40Å | 1.36Å | |
| C03 | C04 | sing | 1.53Å | 1.53Å | |
| C04 | O05 | sing | 1.43Å | 1.40Å | |
| O05 | C06 | sing | 1.36Å | 1.41Å | |
| C06 | C07 | doub | 1.39Å | 1.39Å | Aromatic |
| C06 | C27 | sing | 1.39Å | 1.39Å | Aromatic |
| C07 | S08 | sing | 1.76Å | 1.81Å | |
| C07 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| S08 | N09 | sing | 1.66Å | 1.71Å | |
| S08 | O22 | doub | 1.42Å | 1.45Å | |
| S08 | O23 | doub | 1.42Å | 1.47Å | |
| N09 | C10 | sing | 1.35Å | 1.46Å | |
| C10 | N11 | sing | 1.35Å | 1.45Å | |
| C10 | O21 | doub | 1.22Å | 1.19Å | |
| N11 | C12 | sing | 1.39Å | 1.45Å | |
| C12 | N13 | doub | 1.32Å | 1.32Å | Aromatic |
| C12 | N20 | sing | 1.32Å | 1.32Å | Aromatic |
| N13 | C14 | sing | 1.33Å | 1.31Å | Aromatic |
| C14 | O15 | sing | 1.35Å | 1.39Å | |
| C14 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| O15 | C16 | sing | 1.43Å | 1.40Å | |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| C18 | N20 | doub | 1.32Å | 1.31Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| C02 | H022 | sing | 1.09Å | 1.10Å | |
| C02 | H021 | sing | 1.09Å | 1.10Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C03 | H032 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.09Å | 1.10Å | |
| C16 | H162 | sing | 1.09Å | 1.10Å | |
| C16 | H163 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.09Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C19 | H193 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.08Å | 1.08Å | |
| C27 | H271 | sing | 1.08Å | 1.08Å | |
| N09 | H091 | sing | 0.97Å | 1.00Å | |
| N11 | H111 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C03 | C02 | F01 | 107.8° | 109.5° |
| C02 | C03 | C04 | 112.7° | 109.5° |
| C03 | C02 | H022 | 109.9° | 109.5° |
| C03 | C02 | H021 | 109.9° | 109.4° |
| C02 | C03 | H031 | 108.7° | 109.5° |
| C02 | C03 | H032 | 108.6° | 109.4° |
| F01 | C02 | H022 | 109.9° | 109.5° |
| F01 | C02 | H021 | 109.9° | 109.5° |
| C03 | C04 | O05 | 106.7° | 109.5° |
| C04 | C03 | H031 | 108.6° | 109.4° |
| C04 | C03 | H032 | 108.6° | 109.5° |
| C03 | C04 | H042 | 110.2° | 109.5° |
| C03 | C04 | H041 | 110.2° | 109.4° |
| C04 | O05 | C06 | 118.0° | 117.0° |
| O05 | C04 | H042 | 110.2° | 109.5° |
| O05 | C04 | H041 | 110.2° | 109.5° |
| O05 | C06 | C07 | 119.9° | 120.0° |
| O05 | C06 | C27 | 121.4° | 120.1° |
| C07 | C06 | C27 | 118.7° | 119.9° |
| C06 | C07 | S08 | 120.8° | 120.1° |
| C06 | C07 | C24 | 120.4° | 119.9° |
| C06 | C27 | C26 | 121.1° | 120.0° |
| C06 | C27 | H271 | 119.4° | 120.1° |
| S08 | C07 | C24 | 118.8° | 120.0° |
| C07 | S08 | N09 | 114.9° | 107.2° |
| C07 | S08 | O22 | 109.6° | 106.4° |
| C07 | S08 | O23 | 110.2° | 106.4° |
| C07 | C24 | C25 | 120.4° | 120.1° |
| C07 | C24 | H241 | 119.8° | 120.0° |
| N09 | S08 | O22 | 107.3° | 106.4° |
| N09 | S08 | O23 | 111.2° | 106.4° |
| S08 | N09 | C10 | 123.1° | 120.0° |
| S08 | N09 | H091 | 118.5° | 120.0° |
| O22 | S08 | O23 | 102.9° | 123.1° |
| N09 | C10 | N11 | 115.4° | 120.0° |
| N09 | C10 | O21 | 122.6° | 120.0° |
| C10 | N09 | H091 | 118.4° | 119.9° |
| N11 | C10 | O21 | 122.0° | 120.0° |
| C10 | N11 | C12 | 124.5° | 120.0° |
| C10 | N11 | H111 | 117.8° | 120.0° |
| N11 | C12 | N13 | 121.3° | 119.2° |
| N11 | C12 | N20 | 116.4° | 119.2° |
| C12 | N11 | H111 | 117.7° | 120.0° |
| N13 | C12 | N20 | 122.1° | 121.6° |
| C12 | N13 | C14 | 119.1° | 120.7° |
| C12 | N20 | C18 | 121.6° | 120.9° |
| N13 | C14 | O15 | 118.4° | 120.5° |
| N13 | C14 | C17 | 121.0° | 119.0° |
| O15 | C14 | C17 | 120.7° | 120.5° |
| C14 | O15 | C16 | 116.7° | 117.0° |
| C14 | C17 | C18 | 117.3° | 118.5° |
| C14 | C17 | H171 | 121.3° | 120.7° |
| O15 | C16 | H161 | 109.5° | 109.4° |
| O15 | C16 | H162 | 109.4° | 109.4° |
| O15 | C16 | H163 | 109.5° | 109.5° |
| C17 | C18 | C19 | 121.9° | 120.4° |
| C17 | C18 | N20 | 118.8° | 119.2° |
| C18 | C17 | H171 | 121.3° | 120.7° |
| C19 | C18 | N20 | 119.3° | 120.4° |
| C18 | C19 | H191 | 109.5° | 109.5° |
| C18 | C19 | H192 | 109.4° | 109.5° |
| C18 | C19 | H193 | 109.5° | 109.5° |
| C24 | C25 | C26 | 119.9° | 120.1° |
| C25 | C24 | H241 | 119.8° | 120.0° |
| C24 | C25 | H251 | 120.1° | 120.0° |
| C25 | C26 | C27 | 119.6° | 120.0° |
| C26 | C25 | H251 | 120.1° | 119.9° |
| C25 | C26 | H261 | 120.2° | 120.0° |
| C27 | C26 | H261 | 120.2° | 120.0° |
| C26 | C27 | H271 | 119.5° | 119.9° |
| H022 | C02 | H021 | 109.5° | 109.5° |
| H031 | C03 | H032 | 109.5° | 109.5° |
| H042 | C04 | H041 | 109.4° | 109.5° |
| H161 | C16 | H162 | 109.5° | 109.5° |
| H161 | C16 | H163 | 109.5° | 109.5° |
| H162 | C16 | H163 | 109.5° | 109.5° |
| H191 | C19 | H192 | 109.5° | 109.4° |
| H191 | C19 | H193 | 109.4° | 109.5° |
| H192 | C19 | H193 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C03 | C02 | F01 | H022 | 119.7° | 120.0° |
| C03 | C02 | F01 | H021 | 119.7° | 120.0° |
| C02 | C03 | C04 | H031 | 120.5° | 120.0° |
| C02 | C03 | C04 | H032 | 120.5° | 120.0° |
| C02 | C03 | C04 | O05 | 125.1° | 175.9° |
| C03 | C02 | H022 | H021 | 120.8° | 119.9° |
| C02 | C03 | H031 | H032 | 118.5° | 120.0° |
| C02 | C03 | C04 | H042 | 115.3° | 55.9° |
| C02 | C03 | C04 | H041 | 5.5° | 64.0° |
| F01 | C02 | C03 | C04 | 53.5° | 175.0° |
| F01 | C02 | H022 | H021 | 120.8° | 120.1° |
| F01 | C02 | C03 | H031 | 67.0° | 55.0° |
| F01 | C02 | C03 | H032 | 174.0° | 65.0° |
| C03 | C04 | O05 | H042 | 119.6° | 120.0° |
| C03 | C04 | O05 | H041 | 119.6° | 120.0° |
| C03 | C04 | O05 | C06 | 66.6° | 174.7° |
| C04 | C03 | C02 | H022 | 66.2° | 55.0° |
| C04 | C03 | C02 | H021 | 173.3° | 65.0° |
| C04 | C03 | H031 | H032 | 118.5° | 120.0° |
| C03 | C04 | H042 | H041 | 121.3° | 120.0° |
| C04 | O05 | C06 | C07 | 159.4° | 176.6° |
| C04 | O05 | C06 | C27 | 20.4° | 3.9° |
| O05 | C04 | C03 | H031 | 4.6° | 64.0° |
| O05 | C04 | C03 | H032 | 114.5° | 55.9° |
| O05 | C04 | H042 | H041 | 121.3° | 120.1° |
| O05 | C06 | C07 | C27 | 179.8° | 179.5° |
| O05 | C06 | C07 | S08 | 0.9° | 0.0° |
| O05 | C06 | C07 | C24 | 179.5° | 180.0° |
| O05 | C06 | C27 | C26 | 179.9° | 179.7° |
| C06 | O05 | C04 | H042 | 53.0° | 54.7° |
| C06 | O05 | C04 | H041 | 173.8° | 65.4° |
| O05 | C06 | C27 | H271 | 0.1° | 0.5° |
| C06 | C07 | S08 | C24 | 178.5° | 180.0° |
| C06 | C07 | S08 | N09 | 47.5° | 67.8° |
| C06 | C07 | S08 | O22 | 168.3° | 45.8° |
| C06 | C07 | S08 | O23 | 79.1° | 178.7° |
| C06 | C07 | C24 | C25 | 0.4° | 0.0° |
| C07 | C06 | C27 | C26 | 0.3° | 0.8° |
| C06 | C07 | C24 | H241 | 179.5° | 179.7° |
| C07 | C06 | C27 | H271 | 179.7° | 180.0° |
| C27 | C06 | C07 | S08 | 179.3° | 179.5° |
| C27 | C06 | C07 | C24 | 0.7° | 0.5° |
| C06 | C27 | C26 | C25 | 0.5° | 0.5° |
| C06 | C27 | C26 | H271 | 180.0° | 179.2° |
| C06 | C27 | C26 | H261 | 179.5° | 179.5° |
| C07 | S08 | N09 | O22 | 122.1° | 113.5° |
| C07 | S08 | N09 | O23 | 126.1° | 113.6° |
| C07 | S08 | O22 | O23 | 117.2° | 123.0° |
| C07 | S08 | N09 | C10 | 43.7° | 86.7° |
| S08 | C07 | C24 | C25 | 179.0° | 180.0° |
| S08 | C07 | C24 | H241 | 1.0° | 0.3° |
| C07 | S08 | N09 | H091 | 136.3° | 93.3° |
| C24 | C07 | S08 | N09 | 134.0° | 112.2° |
| C24 | C07 | S08 | O22 | 13.1° | 134.2° |
| C24 | C07 | S08 | O23 | 99.4° | 1.3° |
| C07 | C24 | C25 | H241 | 180.0° | 179.7° |
| C07 | C24 | C25 | C26 | 0.3° | 0.3° |
| C07 | C24 | C25 | H251 | 179.7° | 179.7° |
| N09 | S08 | O22 | O23 | 117.4° | 122.9° |
| S08 | N09 | C10 | H091 | 180.0° | 180.0° |
| S08 | N09 | C10 | N11 | 178.8° | 174.3° |
| S08 | N09 | C10 | O21 | 0.4° | 5.6° |
| O22 | S08 | N09 | C10 | 78.4° | 26.8° |
| O22 | S08 | N09 | H091 | 101.6° | 153.2° |
| O23 | S08 | N09 | C10 | 169.8° | 159.7° |
| O23 | S08 | N09 | H091 | 10.2° | 20.3° |
| N09 | C10 | N11 | O21 | 179.2° | 180.0° |
| N09 | C10 | N11 | C12 | 177.0° | 174.2° |
| N09 | C10 | N11 | H111 | 3.0° | 5.7° |
| C10 | N11 | C12 | H111 | 180.0° | 179.9° |
| C10 | N11 | C12 | N13 | 5.4° | 5.9° |
| C10 | N11 | C12 | N20 | 169.4° | 174.3° |
| N11 | C10 | N09 | H091 | 1.2° | 5.7° |
| O21 | C10 | N11 | C12 | 3.9° | 5.8° |
| O21 | C10 | N09 | H091 | 179.6° | 174.4° |
| O21 | C10 | N11 | H111 | 176.2° | 174.2° |
| N11 | C12 | N13 | N20 | 174.6° | 179.7° |
| N11 | C12 | N13 | C14 | 178.1° | 179.7° |
| N11 | C12 | N20 | C18 | 178.3° | 179.7° |
| C12 | N13 | C14 | O15 | 178.3° | 180.0° |
| C12 | N13 | C14 | C17 | 1.8° | 0.0° |
| N13 | C12 | N20 | C18 | 3.5° | 0.0° |
| N13 | C12 | N11 | H111 | 174.6° | 174.0° |
| N20 | C12 | N13 | C14 | 3.5° | 0.0° |
| C12 | N20 | C18 | C17 | 1.6° | 0.0° |
| C12 | N20 | C18 | C19 | 178.4° | 180.0° |
| N20 | C12 | N11 | H111 | 10.5° | 5.7° |
| N13 | C14 | O15 | C17 | 179.8° | 180.0° |
| N13 | C14 | O15 | C16 | 172.3° | 5.2° |
| N13 | C14 | C17 | C18 | 0.0° | 0.0° |
| N13 | C14 | C17 | H171 | 179.9° | 180.0° |
| O15 | C14 | C17 | C18 | 179.9° | 180.0° |
| C14 | O15 | C16 | H161 | 180.0° | 174.1° |
| C14 | O15 | C16 | H162 | 60.0° | 54.2° |
| C14 | O15 | C16 | H163 | 60.0° | 65.9° |
| O15 | C14 | C17 | H171 | 0.1° | 0.0° |
| C17 | C14 | O15 | C16 | 7.9° | 174.8° |
| C14 | C17 | C18 | H171 | 180.0° | 180.0° |
| C14 | C17 | C18 | C19 | 179.9° | 180.0° |
| C14 | C17 | C18 | N20 | 0.1° | 0.0° |
| O15 | C16 | H161 | H162 | 120.0° | 119.9° |
| O15 | C16 | H161 | H163 | 120.0° | 120.0° |
| O15 | C16 | H162 | H163 | 120.0° | 120.0° |
| C17 | C18 | C19 | N20 | 180.0° | 179.9° |
| C17 | C18 | C19 | H191 | 180.0° | 90.0° |
| C17 | C18 | C19 | H192 | 60.0° | 150.1° |
| C17 | C18 | C19 | H193 | 60.0° | 30.1° |
| C19 | C18 | C17 | H171 | 0.1° | 0.0° |
| C18 | C19 | H191 | H192 | 120.0° | 120.0° |
| C18 | C19 | H191 | H193 | 120.0° | 120.1° |
| C18 | C19 | H192 | H193 | 120.0° | 120.0° |
| N20 | C18 | C17 | H171 | 179.9° | 180.0° |
| N20 | C18 | C19 | H191 | 0.0° | 89.9° |
| N20 | C18 | C19 | H192 | 120.0° | 30.0° |
| N20 | C18 | C19 | H193 | 120.0° | 150.0° |
| C24 | C25 | C26 | H251 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.8° | 0.0° |
| C24 | C25 | C26 | H261 | 179.2° | 180.0° |
| C25 | C26 | C27 | H261 | 180.0° | 180.0° |
| C26 | C25 | C24 | H241 | 179.7° | 180.0° |
| C25 | C26 | C27 | H271 | 179.5° | 179.7° |
| C27 | C26 | C25 | H251 | 179.2° | 180.0° |
| H241 | C24 | C25 | H251 | 0.3° | 0.0° |
| H251 | C25 | C26 | H261 | 0.8° | 0.0° |
| H022 | C02 | C03 | H031 | 173.3° | 65.0° |
| H022 | C02 | C03 | H032 | 54.3° | 175.0° |
| H021 | C02 | C03 | H031 | 52.8° | 175.0° |
| H021 | C02 | C03 | H032 | 66.3° | 55.1° |
| H031 | C03 | C04 | H042 | 124.2° | 176.0° |
| H031 | C03 | C04 | H041 | 115.0° | 56.0° |
| H032 | C03 | C04 | H042 | 5.1° | 64.1° |
| H032 | C03 | C04 | H041 | 126.0° | 176.0° |
| H161 | C16 | H162 | H163 | 120.0° | 120.1° |
| H191 | C19 | H192 | H193 | 120.0° | 120.0° |
| H261 | C26 | C27 | H271 | 0.5° | 0.3° |
