A1AUL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C04 | C05 | doub | 1.38Å | 1.32Å | Aromatic |
| C04 | C03 | sing | 1.38Å | 1.53Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.53Å | Aromatic |
| C24 | C20 | sing | 1.51Å | 1.53Å | |
| C03 | C02 | doub | 1.38Å | 1.32Å | Aromatic |
| N19 | C20 | doub | 1.32Å | 1.46Å | Aromatic |
| N19 | C18 | sing | 1.32Å | 1.29Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.29Å | Aromatic |
| O14 | S11 | doub | 1.42Å | 1.46Å | |
| C06 | S11 | sing | 1.76Å | 1.84Å | |
| C06 | C01 | doub | 1.39Å | 1.33Å | Aromatic |
| N16 | C18 | sing | 1.39Å | 1.47Å | |
| N16 | C15 | sing | 1.35Å | 1.47Å | |
| N12 | C15 | sing | 1.35Å | 1.47Å | |
| N12 | S11 | sing | 1.66Å | 1.73Å | |
| C02 | C01 | sing | 1.39Å | 1.53Å | Aromatic |
| C18 | N23 | doub | 1.32Å | 1.49Å | Aromatic |
| C15 | O17 | doub | 1.22Å | 1.18Å | |
| S11 | O13 | doub | 1.42Å | 1.46Å | |
| C21 | C22 | doub | 1.39Å | 1.49Å | Aromatic |
| C01 | O07 | sing | 1.36Å | 1.41Å | |
| N23 | C22 | sing | 1.33Å | 1.26Å | Aromatic |
| C22 | O25 | sing | 1.36Å | 1.41Å | |
| C08 | O07 | sing | 1.43Å | 1.41Å | |
| C08 | C09 | sing | 1.53Å | 1.53Å | |
| O25 | C26 | sing | 1.43Å | 1.40Å | |
| C09 | CL10 | sing | 1.80Å | 1.79Å | |
| 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) |
| C05 | C04 | C03 | 119.6° | 120.1° |
| C04 | C05 | C06 | 120.3° | 120.0° |
| C05 | C04 | H7 | 120.2° | 119.9° |
| C04 | C05 | H8 | 119.9° | 120.0° |
| C04 | C03 | C02 | 120.3° | 120.1° |
| C04 | C03 | H6 | 119.8° | 119.9° |
| C03 | C04 | H7 | 120.2° | 120.0° |
| C05 | C06 | S11 | 118.2° | 120.0° |
| C05 | C06 | C01 | 120.0° | 120.0° |
| C06 | C05 | H8 | 119.9° | 120.0° |
| C24 | C20 | N19 | 119.5° | 120.4° |
| C24 | C20 | C21 | 120.5° | 120.4° |
| C20 | C24 | H2 | 109.5° | 109.5° |
| C20 | C24 | H3 | 109.5° | 109.5° |
| C20 | C24 | H4 | 109.4° | 109.4° |
| C03 | C02 | C01 | 120.0° | 120.0° |
| C03 | C02 | H5 | 120.0° | 120.1° |
| C02 | C03 | H6 | 119.8° | 120.0° |
| C20 | N19 | C18 | 120.2° | 120.9° |
| N19 | C20 | C21 | 120.1° | 119.3° |
| N19 | C18 | N16 | 119.1° | 119.2° |
| N19 | C18 | N23 | 119.8° | 121.7° |
| C20 | C21 | C22 | 119.9° | 118.4° |
| C20 | C21 | H1 | 120.1° | 120.7° |
| O14 | S11 | C06 | 111.4° | 106.4° |
| O14 | S11 | N12 | 111.6° | 106.4° |
| O14 | S11 | O13 | 101.1° | 123.2° |
| S11 | C06 | C01 | 121.8° | 120.0° |
| C06 | S11 | N12 | 107.7° | 107.2° |
| C06 | S11 | O13 | 113.5° | 106.4° |
| C06 | C01 | C02 | 119.8° | 119.8° |
| C06 | C01 | O07 | 120.8° | 120.1° |
| C18 | N16 | C15 | 120.9° | 120.0° |
| N16 | C18 | N23 | 121.2° | 119.1° |
| C18 | N16 | H17 | 119.6° | 120.0° |
| N16 | C15 | N12 | 120.3° | 120.0° |
| N16 | C15 | O17 | 119.6° | 120.0° |
| C15 | N16 | H17 | 119.5° | 120.0° |
| C15 | N12 | S11 | 120.2° | 120.0° |
| N12 | C15 | O17 | 120.2° | 120.0° |
| C15 | N12 | H16 | 119.9° | 120.0° |
| N12 | S11 | O13 | 111.5° | 106.4° |
| S11 | N12 | H16 | 119.9° | 120.0° |
| C02 | C01 | O07 | 119.4° | 120.1° |
| C01 | C02 | H5 | 120.0° | 120.0° |
| C18 | N23 | C22 | 120.3° | 120.6° |
| C21 | C22 | N23 | 119.8° | 119.1° |
| C21 | C22 | O25 | 120.3° | 120.4° |
| C22 | C21 | H1 | 120.1° | 120.8° |
| C01 | O07 | C08 | 113.4° | 117.0° |
| N23 | C22 | O25 | 119.9° | 120.5° |
| C22 | O25 | C26 | 114.2° | 116.9° |
| O07 | C08 | C09 | 109.5° | 109.5° |
| O07 | C08 | H9 | 109.5° | 109.5° |
| O07 | C08 | H10 | 109.5° | 109.4° |
| C08 | C09 | CL10 | 109.4° | 109.5° |
| C09 | C08 | H9 | 109.4° | 109.5° |
| C09 | C08 | H10 | 109.4° | 109.5° |
| C08 | C09 | H11 | 109.5° | 109.5° |
| C08 | C09 | H12 | 109.5° | 109.5° |
| O25 | C26 | H13 | 109.5° | 109.4° |
| O25 | C26 | H14 | 109.5° | 109.5° |
| O25 | C26 | H15 | 109.5° | 109.5° |
| CL10 | C09 | H11 | 109.5° | 109.4° |
| CL10 | C09 | H12 | 109.5° | 109.5° |
| H2 | C24 | H3 | 109.5° | 109.5° |
| H2 | C24 | H4 | 109.5° | 109.5° |
| H3 | C24 | H4 | 109.5° | 109.5° |
| H9 | C08 | H10 | 109.5° | 109.5° |
| H11 | C09 | H12 | 109.5° | 109.4° |
| H13 | C26 | H14 | 109.4° | 109.5° |
| H13 | C26 | H15 | 109.5° | 109.5° |
| H14 | C26 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C05 | C04 | C03 | H7 | 180.0° | 179.9° |
| C04 | C05 | C06 | H8 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 0.1° | 0.1° |
| C04 | C05 | C06 | S11 | 179.5° | 179.9° |
| C04 | C05 | C06 | C01 | 0.9° | 0.4° |
| C05 | C04 | C03 | H6 | 179.9° | 179.9° |
| C03 | C04 | C05 | C06 | 0.4° | 0.1° |
| C04 | C03 | C02 | H6 | 180.0° | 179.9° |
| C04 | C03 | C02 | C01 | 0.3° | 0.1° |
| C04 | C03 | C02 | H5 | 179.7° | 179.9° |
| C03 | C04 | C05 | H8 | 179.6° | 180.0° |
| C05 | C06 | S11 | O14 | 77.6° | 129.3° |
| C05 | C06 | S11 | C01 | 178.6° | 179.5° |
| C05 | C06 | S11 | N12 | 45.1° | 117.1° |
| C05 | C06 | C01 | C02 | 1.0° | 0.5° |
| C05 | C06 | S11 | O13 | 169.0° | 3.6° |
| C05 | C06 | C01 | O07 | 179.7° | 179.8° |
| C06 | C05 | C04 | H7 | 179.6° | 180.0° |
| C24 | C20 | N19 | C21 | 179.9° | 179.8° |
| C24 | C20 | N19 | C18 | 180.0° | 179.8° |
| C24 | C20 | C21 | C22 | 179.9° | 180.0° |
| C24 | C20 | C21 | H1 | 0.1° | 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° |
| C03 | C02 | C01 | C06 | 0.7° | 0.2° |
| C03 | C02 | C01 | H5 | 180.0° | 180.0° |
| C03 | C02 | C01 | O07 | 180.0° | 180.0° |
| C02 | C03 | C04 | H7 | 179.9° | 179.7° |
| C20 | N19 | C18 | N16 | 179.9° | 179.7° |
| C20 | N19 | C18 | N23 | 0.1° | 0.0° |
| N19 | C20 | C21 | C22 | 0.0° | 0.3° |
| N19 | C20 | C21 | H1 | 180.0° | 179.8° |
| N19 | C20 | C24 | H2 | 0.0° | 90.2° |
| N19 | C20 | C24 | H3 | 120.0° | 29.8° |
| N19 | C20 | C24 | H4 | 120.0° | 149.8° |
| C18 | N19 | C20 | C21 | 0.0° | 0.0° |
| N19 | C18 | N16 | N23 | 180.0° | 179.8° |
| N19 | C18 | N16 | C15 | 151.5° | 173.4° |
| N19 | C18 | N23 | C22 | 0.2° | 0.2° |
| N19 | C18 | N16 | H17 | 28.5° | 6.5° |
| C20 | C21 | C22 | H1 | 180.0° | 180.0° |
| C20 | C21 | C22 | N23 | 0.1° | 0.5° |
| C20 | C21 | C22 | O25 | 180.0° | 180.0° |
| C21 | C20 | C24 | H2 | 180.0° | 90.0° |
| C21 | C20 | C24 | H3 | 59.9° | 150.0° |
| C21 | C20 | C24 | H4 | 60.0° | 30.0° |
| O14 | S11 | C06 | N12 | 122.7° | 113.5° |
| O14 | S11 | C06 | O13 | 113.4° | 132.9° |
| O14 | S11 | C06 | C01 | 103.8° | 50.2° |
| O14 | S11 | N12 | C15 | 161.8° | 12.1° |
| O14 | S11 | N12 | O13 | 112.3° | 133.0° |
| O14 | S11 | N12 | H16 | 18.2° | 167.8° |
| C06 | S11 | N12 | C15 | 39.2° | 101.4° |
| C06 | S11 | N12 | O13 | 125.1° | 113.5° |
| S11 | C06 | C01 | C02 | 179.5° | 180.0° |
| S11 | C06 | C01 | O07 | 1.1° | 0.2° |
| S11 | C06 | C05 | H8 | 0.5° | 0.2° |
| C06 | S11 | N12 | H16 | 140.8° | 78.7° |
| C01 | C06 | S11 | N12 | 133.4° | 63.3° |
| C06 | C01 | C02 | O07 | 179.3° | 179.8° |
| C01 | C06 | S11 | O13 | 9.5° | 176.9° |
| C06 | C01 | O07 | C08 | 97.0° | 175.0° |
| C06 | C01 | C02 | H5 | 179.3° | 179.7° |
| C01 | C06 | C05 | H8 | 179.1° | 179.7° |
| C18 | N16 | C15 | H17 | 180.0° | 180.0° |
| C18 | N16 | C15 | N12 | 179.9° | 174.5° |
| C18 | N16 | C15 | O17 | 0.0° | 5.8° |
| N16 | C18 | N23 | C22 | 179.8° | 180.0° |
| N16 | C15 | N12 | O17 | 179.9° | 179.7° |
| N16 | C15 | N12 | S11 | 179.8° | 175.9° |
| C15 | N16 | C18 | N23 | 28.5° | 6.3° |
| N16 | C15 | N12 | H16 | 0.2° | 4.0° |
| C15 | N12 | S11 | H16 | 180.0° | 179.9° |
| C15 | N12 | S11 | O13 | 85.9° | 145.1° |
| N12 | C15 | N16 | H17 | 0.1° | 5.5° |
| S11 | N12 | C15 | O17 | 0.1° | 4.3° |
| C02 | C01 | O07 | C08 | 82.3° | 5.3° |
| C01 | C02 | C03 | H6 | 179.7° | 180.0° |
| C18 | N23 | C22 | C21 | 0.2° | 0.5° |
| C18 | N23 | C22 | O25 | 179.9° | 180.0° |
| N23 | C18 | N16 | H17 | 151.5° | 173.7° |
| O17 | C15 | N12 | H16 | 179.8° | 175.7° |
| O17 | C15 | N16 | H17 | 180.0° | 174.2° |
| O13 | S11 | N12 | H16 | 94.1° | 34.8° |
| C21 | C22 | N23 | O25 | 179.8° | 179.5° |
| C21 | C22 | O25 | C26 | 32.9° | 174.7° |
| C01 | O07 | C08 | C09 | 162.2° | 173.8° |
| O07 | C01 | C02 | H5 | 0.1° | 0.0° |
| C01 | O07 | C08 | H9 | 77.8° | 66.1° |
| C01 | O07 | C08 | H10 | 42.2° | 53.9° |
| N23 | C22 | O25 | C26 | 147.0° | 4.8° |
| N23 | C22 | C21 | H1 | 179.9° | 179.5° |
| O25 | C22 | C21 | H1 | 0.0° | 0.0° |
| C22 | O25 | C26 | H13 | 180.0° | 179.5° |
| C22 | O25 | C26 | H14 | 60.0° | 60.5° |
| C22 | O25 | C26 | H15 | 60.0° | 59.5° |
| O07 | C08 | C09 | H9 | 120.0° | 120.0° |
| O07 | C08 | C09 | H10 | 120.0° | 120.0° |
| O07 | C08 | C09 | CL10 | 90.3° | 65.1° |
| O07 | C08 | H9 | H10 | 120.0° | 119.9° |
| O07 | C08 | C09 | H11 | 149.7° | 174.9° |
| O07 | C08 | C09 | H12 | 29.7° | 54.9° |
| C08 | C09 | CL10 | H11 | 120.0° | 120.0° |
| C08 | C09 | CL10 | H12 | 120.0° | 120.0° |
| C09 | C08 | H9 | H10 | 119.9° | 120.0° |
| C08 | C09 | H11 | H12 | 120.1° | 120.0° |
| O25 | C26 | H13 | H14 | 120.0° | 120.0° |
| O25 | C26 | H13 | H15 | 120.0° | 120.0° |
| O25 | C26 | H14 | H15 | 120.0° | 120.0° |
| CL10 | C09 | C08 | H9 | 29.7° | 174.8° |
| CL10 | C09 | C08 | H10 | 149.7° | 54.8° |
| CL10 | C09 | H11 | H12 | 120.1° | 120.0° |
| H2 | C24 | H3 | H4 | 120.0° | 120.1° |
| H5 | C02 | C03 | H6 | 0.3° | 0.0° |
| H6 | C03 | C04 | H7 | 0.1° | 0.2° |
| H7 | C04 | C05 | H8 | 0.4° | 0.1° |
| H9 | C08 | C09 | H11 | 90.2° | 54.9° |
| H9 | C08 | C09 | H12 | 149.7° | 65.1° |
| H10 | C08 | C09 | H11 | 29.7° | 65.1° |
| H10 | C08 | C09 | H12 | 90.3° | 174.9° |
| H13 | C26 | H14 | H15 | 120.0° | 120.0° |
