A1AUH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C09 | F10 | sing | 1.40Å | 1.37Å | |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C08 | O07 | sing | 1.43Å | 1.40Å | |
| O07 | C01 | sing | 1.36Å | 1.40Å | |
| C24 | C20 | sing | 1.51Å | 1.52Å | |
| O14 | S11 | doub | 1.42Å | 1.65Å | |
| N19 | C20 | doub | 1.32Å | 1.32Å | Aromatic |
| N19 | C18 | sing | 1.32Å | 1.32Å | Aromatic |
| C01 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C01 | C06 | sing | 1.39Å | 1.39Å | Aromatic |
| N16 | C18 | sing | 1.39Å | 1.45Å | |
| N16 | C15 | sing | 1.35Å | 1.45Å | |
| C20 | C21 | sing | 1.38Å | 1.39Å | Aromatic |
| N12 | C15 | sing | 1.35Å | 1.45Å | |
| N12 | S11 | sing | 1.66Å | 1.71Å | |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | N23 | doub | 1.32Å | 1.32Å | Aromatic |
| C15 | O17 | doub | 1.22Å | 1.19Å | |
| S11 | C06 | sing | 1.76Å | 1.82Å | |
| S11 | O13 | doub | 1.42Å | 1.65Å | |
| C06 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
| C03 | C04 | doub | 1.38Å | 1.38Å | Aromatic |
| N23 | C22 | sing | 1.33Å | 1.32Å | Aromatic |
| C22 | O25 | sing | 1.35Å | 1.40Å | |
| C05 | C04 | sing | 1.38Å | 1.38Å | Aromatic |
| O25 | C26 | sing | 1.43Å | 1.40Å | |
| C21 | H1 | sing | 1.08Å | 1.08Å | |
| C24 | H2 | sing | 1.09Å | 1.10Å | |
| C24 | H3 | sing | 1.09Å | 1.10Å | |
| C24 | H4 | sing | 1.09Å | 1.10Å | |
| C02 | H5 | sing | 1.08Å | 1.08Å | |
| C03 | H6 | sing | 1.08Å | 1.08Å | |
| C04 | H7 | sing | 1.08Å | 1.08Å | |
| C05 | H8 | sing | 1.08Å | 1.08Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C08 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C09 | H12 | sing | 1.09Å | 1.10Å | |
| C26 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| N12 | H16 | sing | 0.97Å | 1.00Å | |
| N16 | H17 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F10 | C09 | C08 | 109.7° | 109.5° |
| F10 | C09 | H11 | 109.4° | 109.5° |
| F10 | C09 | H12 | 109.4° | 109.5° |
| C09 | C08 | O07 | 108.8° | 109.4° |
| C09 | C08 | H9 | 109.6° | 109.5° |
| C09 | C08 | H10 | 109.6° | 109.5° |
| C08 | C09 | H11 | 109.4° | 109.4° |
| C08 | C09 | H12 | 109.4° | 109.4° |
| C08 | O07 | C01 | 114.5° | 117.0° |
| O07 | C08 | H9 | 109.6° | 109.4° |
| O07 | C08 | H10 | 109.7° | 109.4° |
| O07 | C01 | C02 | 119.8° | 120.1° |
| O07 | C01 | C06 | 120.4° | 120.1° |
| C24 | C20 | N19 | 119.2° | 120.4° |
| C24 | C20 | C21 | 120.3° | 120.4° |
| C20 | C24 | H2 | 109.5° | 109.5° |
| C20 | C24 | H3 | 109.5° | 109.5° |
| C20 | C24 | H4 | 109.5° | 109.5° |
| O14 | S11 | N12 | 107.8° | 106.4° |
| O14 | S11 | C06 | 109.7° | 106.3° |
| O14 | S11 | O13 | 107.5° | 123.2° |
| C20 | N19 | C18 | 120.3° | 120.9° |
| N19 | C20 | C21 | 120.5° | 119.3° |
| N19 | C18 | N16 | 117.6° | 119.2° |
| N19 | C18 | N23 | 121.2° | 121.6° |
| C02 | C01 | C06 | 119.8° | 119.9° |
| C01 | C02 | C03 | 120.3° | 120.0° |
| C01 | C02 | H5 | 119.8° | 120.0° |
| C01 | C06 | S11 | 121.1° | 120.0° |
| C01 | C06 | C05 | 119.7° | 120.0° |
| C18 | N16 | C15 | 124.8° | 120.0° |
| N16 | C18 | N23 | 121.2° | 119.2° |
| C18 | N16 | H17 | 117.6° | 120.0° |
| N16 | C15 | N12 | 116.6° | 120.0° |
| N16 | C15 | O17 | 122.0° | 120.0° |
| C15 | N16 | H17 | 117.6° | 120.0° |
| C20 | C21 | C22 | 117.3° | 118.5° |
| C20 | C21 | H1 | 121.3° | 120.7° |
| C15 | N12 | S11 | 124.4° | 120.0° |
| N12 | C15 | O17 | 121.3° | 120.0° |
| C15 | N12 | H16 | 117.8° | 120.0° |
| N12 | S11 | C06 | 112.2° | 107.2° |
| N12 | S11 | O13 | 109.6° | 106.4° |
| S11 | N12 | H16 | 117.8° | 120.0° |
| C02 | C03 | C04 | 119.8° | 120.0° |
| C03 | C02 | H5 | 119.9° | 120.0° |
| C02 | C03 | H6 | 120.1° | 120.0° |
| C18 | N23 | C22 | 121.7° | 120.7° |
| C06 | S11 | O13 | 109.9° | 106.4° |
| S11 | C06 | C05 | 119.2° | 120.0° |
| C06 | C05 | C04 | 120.3° | 120.0° |
| C06 | C05 | H8 | 119.9° | 120.0° |
| C21 | C22 | N23 | 119.0° | 119.0° |
| C21 | C22 | O25 | 121.0° | 120.5° |
| C22 | C21 | H1 | 121.3° | 120.8° |
| C03 | C04 | C05 | 120.1° | 120.1° |
| C04 | C03 | H6 | 120.1° | 120.0° |
| C03 | C04 | H7 | 119.9° | 120.0° |
| N23 | C22 | O25 | 120.0° | 120.5° |
| C22 | O25 | C26 | 114.7° | 117.0° |
| C05 | C04 | H7 | 120.0° | 119.9° |
| C04 | C05 | H8 | 119.9° | 120.0° |
| O25 | C26 | H13 | 109.5° | 109.5° |
| O25 | C26 | H14 | 109.5° | 109.5° |
| O25 | C26 | H15 | 109.5° | 109.5° |
| H2 | C24 | H3 | 109.4° | 109.5° |
| H2 | C24 | H4 | 109.5° | 109.4° |
| H3 | C24 | H4 | 109.5° | 109.5° |
| H9 | C08 | H10 | 109.5° | 109.5° |
| H11 | C09 | H12 | 109.5° | 109.5° |
| H13 | C26 | H14 | 109.5° | 109.4° |
| H13 | C26 | H15 | 109.4° | 109.5° |
| H14 | C26 | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F10 | C09 | C08 | H11 | 120.0° | 120.0° |
| F10 | C09 | C08 | H12 | 120.0° | 120.1° |
| F10 | C09 | C08 | O07 | 105.0° | 65.6° |
| F10 | C09 | C08 | H9 | 14.8° | 174.4° |
| F10 | C09 | C08 | H10 | 135.0° | 54.3° |
| F10 | C09 | H11 | H12 | 119.9° | 120.1° |
| C09 | C08 | O07 | H9 | 119.9° | 120.0° |
| C09 | C08 | O07 | H10 | 119.9° | 120.0° |
| C09 | C08 | O07 | C01 | 162.0° | 173.8° |
| C09 | C08 | H9 | H10 | 120.3° | 120.1° |
| C08 | C09 | H11 | H12 | 119.9° | 119.9° |
| C08 | O07 | C01 | C02 | 29.8° | 3.7° |
| C08 | O07 | C01 | C06 | 150.4° | 176.7° |
| O07 | C08 | H9 | H10 | 120.3° | 119.9° |
| O07 | C08 | C09 | H11 | 135.0° | 174.4° |
| O07 | C08 | C09 | H12 | 15.0° | 54.4° |
| O07 | C01 | C02 | C06 | 179.8° | 179.7° |
| O07 | C01 | C02 | C03 | 179.9° | 179.7° |
| O07 | C01 | C06 | S11 | 0.0° | 0.3° |
| O07 | C01 | C06 | C05 | 179.9° | 179.7° |
| O07 | C01 | C02 | H5 | 0.1° | 0.3° |
| C01 | O07 | C08 | H9 | 42.1° | 66.1° |
| C01 | O07 | C08 | H10 | 78.1° | 53.8° |
| C24 | C20 | N19 | C21 | 179.9° | 179.7° |
| C24 | C20 | N19 | C18 | 179.9° | 179.8° |
| C24 | C20 | C21 | C22 | 180.0° | 180.0° |
| C24 | C20 | C21 | H1 | 0.0° | 0.0° |
| C20 | C24 | H2 | H3 | 120.0° | 120.0° |
| C20 | C24 | H2 | H4 | 120.0° | 120.0° |
| C20 | C24 | H3 | H4 | 120.0° | 120.0° |
| O14 | S11 | C06 | C01 | 83.8° | 53.4° |
| O14 | S11 | N12 | C15 | 171.3° | 17.0° |
| O14 | S11 | N12 | C06 | 120.9° | 113.5° |
| O14 | S11 | N12 | O13 | 116.7° | 133.0° |
| O14 | S11 | C06 | O13 | 118.0° | 132.9° |
| O14 | S11 | C06 | C05 | 96.1° | 126.6° |
| O14 | S11 | N12 | H16 | 8.7° | 163.0° |
| C20 | N19 | C18 | N16 | 180.0° | 179.8° |
| C20 | N19 | C18 | N23 | 0.1° | 0.1° |
| N19 | C20 | C21 | C22 | 0.1° | 0.3° |
| N19 | C20 | C21 | H1 | 179.9° | 179.8° |
| N19 | C20 | C24 | H2 | 0.0° | 90.3° |
| N19 | C20 | C24 | H3 | 120.0° | 29.7° |
| N19 | C20 | C24 | H4 | 120.0° | 149.8° |
| N19 | C18 | N16 | N23 | 179.9° | 179.7° |
| N19 | C18 | N16 | C15 | 177.2° | 172.7° |
| C18 | N19 | C20 | C21 | 0.1° | 0.1° |
| N19 | C18 | N23 | C22 | 0.2° | 0.3° |
| N19 | C18 | N16 | H17 | 2.8° | 7.3° |
| C01 | C02 | C03 | H5 | 180.0° | 180.0° |
| C02 | C01 | C06 | S11 | 179.8° | 179.9° |
| C02 | C01 | C06 | C05 | 0.1° | 0.0° |
| C01 | C02 | C03 | C04 | 0.0° | 0.0° |
| C01 | C02 | C03 | H6 | 180.0° | 180.0° |
| C01 | C06 | S11 | N12 | 36.0° | 60.1° |
| C06 | C01 | C02 | C03 | 0.1° | 0.1° |
| C01 | C06 | S11 | C05 | 179.9° | 180.0° |
| C01 | C06 | S11 | O13 | 158.3° | 173.7° |
| C01 | C06 | C05 | C04 | 0.1° | 0.0° |
| C06 | C01 | C02 | H5 | 179.9° | 180.0° |
| C01 | C06 | C05 | H8 | 180.0° | 179.9° |
| C18 | N16 | C15 | H17 | 180.0° | 180.0° |
| C18 | N16 | C15 | N12 | 179.9° | 173.9° |
| C18 | N16 | C15 | O17 | 0.1° | 6.4° |
| N16 | C18 | N23 | C22 | 179.9° | 180.0° |
| N16 | C15 | N12 | O17 | 179.8° | 179.7° |
| N16 | C15 | N12 | S11 | 179.8° | 176.1° |
| C15 | N16 | C18 | N23 | 2.7° | 7.0° |
| N16 | C15 | N12 | H16 | 0.2° | 3.9° |
| C20 | C21 | C22 | H1 | 180.0° | 179.9° |
| C20 | C21 | C22 | N23 | 0.0° | 0.5° |
| C20 | C21 | C22 | O25 | 179.9° | 180.0° |
| C21 | C20 | C24 | H2 | 179.9° | 90.0° |
| C21 | C20 | C24 | H3 | 59.9° | 150.0° |
| C21 | C20 | C24 | H4 | 60.2° | 30.0° |
| C15 | N12 | S11 | H16 | 180.0° | 180.0° |
| C15 | N12 | S11 | C06 | 50.4° | 96.5° |
| C15 | N12 | S11 | O13 | 71.9° | 150.0° |
| N12 | C15 | N16 | H17 | 0.1° | 6.1° |
| S11 | N12 | C15 | O17 | 0.4° | 4.2° |
| N12 | S11 | C06 | O13 | 122.2° | 113.6° |
| N12 | S11 | C06 | C05 | 144.1° | 119.9° |
| C02 | C03 | C04 | H6 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.2° | 0.0° |
| C02 | C03 | C04 | H7 | 179.9° | 180.0° |
| C18 | N23 | C22 | C21 | 0.2° | 0.5° |
| C18 | N23 | C22 | O25 | 180.0° | 180.0° |
| N23 | C18 | N16 | H17 | 177.3° | 173.0° |
| O17 | C15 | N12 | H16 | 179.6° | 175.8° |
| O17 | C15 | N16 | H17 | 179.9° | 173.6° |
| S11 | C06 | C05 | C04 | 180.0° | 180.0° |
| S11 | C06 | C05 | H8 | 0.1° | 0.1° |
| C06 | S11 | N12 | H16 | 129.6° | 83.5° |
| O13 | S11 | C06 | C05 | 21.9° | 6.3° |
| O13 | S11 | N12 | H16 | 108.1° | 30.0° |
| C06 | C05 | C04 | C03 | 0.2° | 0.0° |
| C06 | C05 | C04 | H8 | 180.0° | 179.9° |
| C06 | C05 | C04 | H7 | 179.9° | 180.0° |
| C21 | C22 | N23 | O25 | 179.9° | 179.5° |
| C21 | C22 | O25 | C26 | 5.8° | 175.0° |
| C03 | C04 | C05 | H7 | 180.0° | 179.9° |
| C04 | C03 | C02 | H5 | 180.0° | 180.0° |
| C03 | C04 | C05 | H8 | 179.8° | 180.0° |
| N23 | C22 | O25 | C26 | 174.3° | 4.5° |
| N23 | C22 | C21 | H1 | 180.0° | 179.6° |
| O25 | C22 | C21 | H1 | 0.1° | 0.0° |
| C22 | O25 | C26 | H13 | 180.0° | 59.4° |
| C22 | O25 | C26 | H14 | 60.0° | 60.6° |
| C22 | O25 | C26 | H15 | 60.0° | 179.5° |
| C05 | C04 | C03 | H6 | 179.9° | 180.0° |
| O25 | C26 | H13 | H14 | 120.0° | 120.0° |
| O25 | C26 | H13 | H15 | 120.0° | 120.1° |
| O25 | C26 | H14 | H15 | 120.0° | 120.0° |
| H2 | C24 | H3 | H4 | 120.0° | 120.0° |
| H5 | C02 | C03 | H6 | 0.0° | 0.0° |
| H6 | C03 | C04 | H7 | 0.1° | 0.1° |
| H7 | C04 | C05 | H8 | 0.1° | 0.1° |
| H9 | C08 | C09 | H11 | 105.2° | 54.4° |
| H9 | C08 | C09 | H12 | 134.9° | 65.5° |
| H10 | C08 | C09 | H11 | 15.0° | 65.7° |
| H10 | C08 | C09 | H12 | 104.9° | 174.4° |
| H13 | C26 | H14 | H15 | 120.0° | 120.0° |
