A1AUS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | O18 | sing | 1.43Å | 1.45Å | |
| C09 | C10 | sing | 1.53Å | 1.51Å | |
| C09 | C08 | sing | 1.53Å | 1.41Å | |
| C10 | O17 | sing | 1.43Å | 1.49Å | |
| C10 | C11 | sing | 1.53Å | 1.48Å | |
| C11 | O12 | sing | 1.43Å | 1.34Å | |
| C11 | C13 | sing | 1.53Å | 1.42Å | |
| C13 | C15 | sing | 1.53Å | 1.52Å | |
| C13 | O14 | sing | 1.43Å | 1.52Å | |
| C15 | O16 | sing | 1.43Å | 1.55Å | |
| C08 | O14 | sing | 1.43Å | 1.59Å | |
| C08 | N01 | sing | 1.47Å | 1.40Å | |
| N01 | C02 | sing | 1.35Å | 1.33Å | Aromatic |
| N01 | N05 | sing | 1.29Å | 1.30Å | Aromatic |
| C03 | C02 | doub | 1.35Å | 1.33Å | Aromatic |
| N05 | N04 | doub | 1.29Å | 1.33Å | Aromatic |
| C03 | N04 | sing | 1.34Å | 1.32Å | Aromatic |
| C03 | C06 | sing | 1.51Å | 1.57Å | |
| C06 | O07 | sing | 1.43Å | 1.43Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | sing | 1.09Å | 1.10Å | |
| C06 | H07 | sing | 1.09Å | 1.10Å | |
| C08 | H08 | sing | 1.09Å | 1.10Å | |
| O18 | H2A | sing | 0.97Å | 0.95Å | |
| C09 | H09 | sing | 1.09Å | 1.10Å | |
| O17 | H19 | sing | 0.97Å | 0.95Å | |
| O12 | H12 | sing | 0.97Å | 0.95Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| O16 | H18 | sing | 0.97Å | 0.95Å | |
| O07 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O18 | C09 | C10 | 106.1° | 109.6° |
| O18 | C09 | C08 | 108.2° | 109.5° |
| C09 | O18 | H2A | 109.5° | 114.0° |
| O18 | C09 | H09 | 112.2° | 109.5° |
| C10 | C09 | C08 | 105.9° | 109.1° |
| C09 | C10 | O17 | 108.0° | 109.5° |
| C09 | C10 | C11 | 117.1° | 109.1° |
| C09 | C10 | H10 | 106.4° | 109.6° |
| C10 | C09 | H09 | 111.2° | 109.5° |
| C09 | C08 | O14 | 104.9° | 109.4° |
| C09 | C08 | N01 | 113.6° | 109.5° |
| C09 | C08 | H08 | 114.3° | 109.5° |
| C08 | C09 | H09 | 112.8° | 109.6° |
| O17 | C10 | C11 | 111.4° | 109.6° |
| O17 | C10 | H10 | 106.7° | 109.5° |
| C10 | O17 | H19 | 109.5° | 114.0° |
| C10 | C11 | O12 | 105.4° | 109.5° |
| C10 | C11 | C13 | 108.2° | 109.2° |
| C11 | C10 | H10 | 106.8° | 109.5° |
| C10 | C11 | H11 | 107.7° | 109.5° |
| O12 | C11 | C13 | 116.8° | 109.5° |
| O12 | C11 | H11 | 109.8° | 109.5° |
| C11 | O12 | H12 | 109.5° | 114.0° |
| C11 | C13 | C15 | 110.5° | 109.5° |
| C11 | C13 | O14 | 111.7° | 109.5° |
| C13 | C11 | H11 | 108.5° | 109.6° |
| C11 | C13 | H13 | 106.5° | 109.4° |
| C15 | C13 | O14 | 116.5° | 109.5° |
| C13 | C15 | O16 | 110.8° | 109.5° |
| C13 | C15 | H16 | 109.2° | 109.4° |
| C13 | C15 | H15 | 109.1° | 109.4° |
| C15 | C13 | H13 | 105.4° | 109.5° |
| C13 | O14 | C08 | 110.4° | 114.0° |
| O14 | C13 | H13 | 105.4° | 109.5° |
| O16 | C15 | H16 | 109.1° | 109.5° |
| O16 | C15 | H15 | 109.2° | 109.5° |
| C15 | O16 | H18 | 109.5° | 114.0° |
| O14 | C08 | N01 | 95.9° | 109.5° |
| O14 | C08 | H08 | 111.5° | 109.5° |
| C08 | N01 | C02 | 135.5° | 125.9° |
| C08 | N01 | N05 | 116.4° | 125.8° |
| N01 | C08 | H08 | 114.6° | 109.4° |
| C02 | N01 | N05 | 107.0° | 108.3° |
| N01 | C02 | C03 | 107.3° | 106.2° |
| N01 | C02 | H02 | 126.3° | 126.9° |
| N01 | N05 | N04 | 110.8° | 110.1° |
| C02 | C03 | N04 | 109.2° | 106.5° |
| C02 | C03 | C06 | 126.8° | 126.8° |
| C03 | C02 | H02 | 126.3° | 126.9° |
| N05 | N04 | C03 | 105.6° | 108.9° |
| N04 | C03 | C06 | 124.0° | 126.7° |
| C03 | C06 | O07 | 111.5° | 109.4° |
| C03 | C06 | H06 | 109.0° | 109.5° |
| C03 | C06 | H07 | 108.9° | 109.5° |
| O07 | C06 | H06 | 109.0° | 109.4° |
| O07 | C06 | H07 | 109.0° | 109.5° |
| C06 | O07 | H17 | 109.5° | 114.0° |
| H16 | C15 | H15 | 109.5° | 109.5° |
| H06 | C06 | H07 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O18 | C09 | C10 | C08 | 114.9° | 119.9° |
| O18 | C09 | C10 | H09 | 122.3° | 120.2° |
| O18 | C09 | C08 | H09 | 124.8° | 120.1° |
| O18 | C09 | C10 | O17 | 54.9° | 63.2° |
| O18 | C09 | C10 | C11 | 178.5° | 176.9° |
| O18 | C09 | C08 | O14 | 176.0° | 177.5° |
| O18 | C09 | C08 | N01 | 80.6° | 62.5° |
| O18 | C09 | C10 | H10 | 59.3° | 56.9° |
| O18 | C09 | C08 | H08 | 53.5° | 57.5° |
| C10 | C09 | C08 | H09 | 121.8° | 119.9° |
| C09 | C10 | O17 | C11 | 129.9° | 119.6° |
| C09 | C10 | O17 | H10 | 114.0° | 120.2° |
| C09 | C10 | C11 | H10 | 119.0° | 120.0° |
| C09 | C10 | C11 | O12 | 70.9° | 62.9° |
| C09 | C10 | C11 | C13 | 54.7° | 56.9° |
| C10 | C09 | C08 | O14 | 62.6° | 57.6° |
| C10 | C09 | C08 | N01 | 166.0° | 177.6° |
| C09 | C10 | C11 | H11 | 171.9° | 177.0° |
| C10 | C09 | C08 | H08 | 59.9° | 62.4° |
| C10 | C09 | O18 | H2A | 180.0° | 60.0° |
| C09 | C10 | O17 | H19 | 180.0° | 60.4° |
| C08 | C09 | C10 | O17 | 169.8° | 176.8° |
| C08 | C09 | C10 | C11 | 63.6° | 57.0° |
| C09 | C08 | O14 | C13 | 64.6° | 61.2° |
| C09 | C08 | O14 | N01 | 116.4° | 120.0° |
| C09 | C08 | O14 | H08 | 124.3° | 120.1° |
| C09 | C08 | N01 | H08 | 134.0° | 120.0° |
| C09 | C08 | N01 | C02 | 29.8° | 125.1° |
| C09 | C08 | N01 | N05 | 163.8° | 55.0° |
| C08 | C09 | C10 | H10 | 55.6° | 63.0° |
| C08 | C09 | O18 | H2A | 66.7° | 179.7° |
| O17 | C10 | C11 | H10 | 116.1° | 120.2° |
| O17 | C10 | C11 | O12 | 54.0° | 56.9° |
| O17 | C10 | C11 | C13 | 179.7° | 176.8° |
| O17 | C10 | C11 | H11 | 63.2° | 63.2° |
| O17 | C10 | C09 | H09 | 67.4° | 56.9° |
| C10 | C11 | O12 | C13 | 120.2° | 119.7° |
| C10 | C11 | O12 | H11 | 115.8° | 120.1° |
| C10 | C11 | C13 | H11 | 116.7° | 119.9° |
| C10 | C11 | C13 | C15 | 178.1° | 177.6° |
| C10 | C11 | C13 | O14 | 50.5° | 57.6° |
| C11 | C10 | C09 | H09 | 59.3° | 63.0° |
| C11 | C10 | O17 | H19 | 50.1° | 180.0° |
| C10 | C11 | O12 | H12 | 180.0° | 60.0° |
| C10 | C11 | C13 | H13 | 64.2° | 62.4° |
| O12 | C11 | C13 | H11 | 124.7° | 120.2° |
| O12 | C11 | C13 | C15 | 63.2° | 57.7° |
| O12 | C11 | C13 | O14 | 68.1° | 62.2° |
| O12 | C11 | C10 | H10 | 170.1° | 177.1° |
| O12 | C11 | C13 | H13 | 177.2° | 177.7° |
| C11 | C13 | C15 | O14 | 128.9° | 120.0° |
| C11 | C13 | C15 | H13 | 114.7° | 120.0° |
| C11 | C13 | O14 | H13 | 115.3° | 120.0° |
| C11 | C13 | C15 | O16 | 174.7° | 175.0° |
| C11 | C13 | O14 | C08 | 58.2° | 61.2° |
| C13 | C11 | C10 | H10 | 64.3° | 63.0° |
| C11 | C13 | C15 | H16 | 54.5° | 55.0° |
| C11 | C13 | C15 | H15 | 65.1° | 65.0° |
| C13 | C11 | O12 | H12 | 59.8° | 179.6° |
| C15 | C13 | O14 | H13 | 116.4° | 120.0° |
| C13 | C15 | O16 | H16 | 120.2° | 120.0° |
| C13 | C15 | O16 | H15 | 120.2° | 120.0° |
| C15 | C13 | O14 | C08 | 173.5° | 178.8° |
| C15 | C13 | C11 | H11 | 61.4° | 62.5° |
| C13 | C15 | H16 | H15 | 119.4° | 120.0° |
| C13 | C15 | O16 | H18 | 180.0° | 180.0° |
| O14 | C13 | C15 | O16 | 56.5° | 65.0° |
| C13 | O14 | C08 | N01 | 179.1° | 178.9° |
| O14 | C13 | C11 | H11 | 167.2° | 177.6° |
| O14 | C13 | C15 | H16 | 176.6° | 174.9° |
| O14 | C13 | C15 | H15 | 63.8° | 54.9° |
| C13 | O14 | C08 | H08 | 59.7° | 58.9° |
| O16 | C15 | H16 | H15 | 119.4° | 120.0° |
| O16 | C15 | C13 | H13 | 60.0° | 55.0° |
| O14 | C08 | N01 | H08 | 116.9° | 120.0° |
| O14 | C08 | N01 | C02 | 79.4° | 115.0° |
| O14 | C08 | N01 | N05 | 87.1° | 65.0° |
| O14 | C08 | C09 | H09 | 59.3° | 62.3° |
| C08 | O14 | C13 | H13 | 57.1° | 58.8° |
| C08 | N01 | C02 | N05 | 167.3° | 180.0° |
| C08 | N01 | C02 | C03 | 169.6° | 179.8° |
| C08 | N01 | N05 | N04 | 172.0° | 179.9° |
| C08 | N01 | C02 | H02 | 10.4° | 0.0° |
| N01 | C08 | C09 | H09 | 44.2° | 57.7° |
| N01 | C02 | C03 | H02 | 180.0° | 179.8° |
| C02 | N01 | N05 | N04 | 1.9° | 0.1° |
| N01 | C02 | C03 | N04 | 1.9° | 0.2° |
| N01 | C02 | C03 | C06 | 178.0° | 179.8° |
| C02 | N01 | C08 | H08 | 163.8° | 5.1° |
| N05 | N01 | C02 | C03 | 2.2° | 0.2° |
| N01 | N05 | N04 | C03 | 0.7° | 0.1° |
| N05 | N01 | C02 | H02 | 177.7° | 180.0° |
| N05 | N01 | C08 | H08 | 29.8° | 175.0° |
| C02 | C03 | N04 | N05 | 0.7° | 0.2° |
| C02 | C03 | N04 | C06 | 179.9° | 180.0° |
| C02 | C03 | C06 | O07 | 22.8° | 0.0° |
| C02 | C03 | C06 | H06 | 143.1° | 120.0° |
| C02 | C03 | C06 | H07 | 97.5° | 120.0° |
| N05 | N04 | C03 | C06 | 179.2° | 179.8° |
| N04 | C03 | C06 | O07 | 157.1° | 180.0° |
| N04 | C03 | C02 | H02 | 178.1° | 180.0° |
| N04 | C03 | C06 | H06 | 36.7° | 60.0° |
| N04 | C03 | C06 | H07 | 82.6° | 60.0° |
| C03 | C06 | O07 | H06 | 120.3° | 120.0° |
| C03 | C06 | O07 | H07 | 120.3° | 120.0° |
| C06 | C03 | C02 | H02 | 2.0° | 0.0° |
| C03 | C06 | H06 | H07 | 119.0° | 120.1° |
| C03 | C06 | O07 | H17 | 180.0° | 180.0° |
| O07 | C06 | H06 | H07 | 119.1° | 120.0° |
| H10 | C10 | C11 | H11 | 52.9° | 57.0° |
| H10 | C10 | C09 | H09 | 178.5° | 177.1° |
| H10 | C10 | O17 | H19 | 66.0° | 59.8° |
| H11 | C11 | O12 | H12 | 64.2° | 60.1° |
| H11 | C11 | C13 | H13 | 52.5° | 57.5° |
| H16 | C15 | C13 | H13 | 60.2° | 65.0° |
| H16 | C15 | O16 | H18 | 59.8° | 60.0° |
| H15 | C15 | C13 | H13 | 179.8° | 175.0° |
| H15 | C15 | O16 | H18 | 59.8° | 60.0° |
| H06 | C06 | O07 | H17 | 59.7° | 60.0° |
| H07 | C06 | O07 | H17 | 59.7° | 60.0° |
| H08 | C08 | C09 | H09 | 178.3° | 177.7° |
| H2A | O18 | C09 | H09 | 58.4° | 60.2° |
