A1ATX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O11 | C10 | sing | 1.44Å | 1.43Å | |
| O11 | C07 | sing | 1.37Å | 1.38Å | |
| C10 | O09 | sing | 1.44Å | 1.43Å | |
| C07 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C08 | sing | 1.39Å | 1.37Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| O09 | C08 | sing | 1.37Å | 1.38Å | |
| C08 | C03 | doub | 1.39Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.38Å | 1.39Å | Aromatic |
| C03 | C04 | sing | 1.38Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.51Å | 1.52Å | |
| C01 | C02 | sing | 1.53Å | 1.52Å | |
| C02 | N12 | sing | 1.47Å | 1.47Å | |
| N12 | C13 | sing | 1.47Å | 1.47Å | |
| C20 | C21 | doub | 1.36Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.41Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.51Å | |
| C14 | C15 | sing | 1.51Å | 1.50Å | |
| C19 | C15 | sing | 1.45Å | 1.45Å | Aromatic |
| C19 | C18 | doub | 1.41Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.37Å | 1.39Å | Aromatic |
| C15 | N16 | doub | 1.29Å | 1.38Å | Aromatic |
| C18 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | S17 | sing | 1.77Å | 1.72Å | Aromatic |
| N16 | S17 | sing | 1.69Å | 1.68Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| N12 | H3 | sing | 1.01Å | 1.00Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C20 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.08Å | 1.08Å | |
| C22 | H9 | sing | 1.08Å | 1.08Å | |
| C01 | H10 | sing | 1.09Å | 1.10Å | |
| C01 | H11 | sing | 1.09Å | 1.10Å | |
| C01 | H12 | sing | 1.09Å | 1.10Å | |
| C02 | H13 | sing | 1.09Å | 1.10Å | |
| C04 | H14 | sing | 1.08Å | 1.08Å | |
| C05 | H15 | sing | 1.08Å | 1.08Å | |
| C06 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.09Å | 1.10Å | |
| C14 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | O11 | C07 | 105.0° | 105.5° |
| O11 | C10 | O09 | 107.9° | 103.8° |
| O11 | C10 | H1 | 109.8° | 110.6° |
| O11 | C10 | H2 | 109.9° | 110.7° |
| O11 | C07 | C06 | 128.7° | 131.6° |
| O11 | C07 | C08 | 109.9° | 108.6° |
| C10 | O09 | C08 | 104.9° | 105.5° |
| O09 | C10 | H1 | 109.9° | 110.6° |
| O09 | C10 | H2 | 109.9° | 110.6° |
| C06 | C07 | C08 | 121.4° | 119.8° |
| C07 | C06 | C05 | 118.1° | 120.1° |
| C07 | C06 | H16 | 120.9° | 120.0° |
| C07 | C08 | O09 | 109.9° | 108.6° |
| C07 | C08 | C03 | 121.2° | 119.8° |
| C06 | C05 | C04 | 120.7° | 120.1° |
| C06 | C05 | H15 | 119.6° | 120.0° |
| C05 | C06 | H16 | 121.0° | 120.0° |
| O09 | C08 | C03 | 129.0° | 131.5° |
| C08 | C03 | C04 | 117.4° | 120.0° |
| C08 | C03 | C02 | 121.5° | 120.0° |
| C05 | C04 | C03 | 121.2° | 120.1° |
| C05 | C04 | H14 | 119.4° | 119.9° |
| C04 | C05 | H15 | 119.7° | 119.9° |
| C04 | C03 | C02 | 121.1° | 120.0° |
| C03 | C04 | H14 | 119.4° | 120.0° |
| C03 | C02 | C01 | 111.9° | 109.5° |
| C03 | C02 | N12 | 107.3° | 109.5° |
| C03 | C02 | H13 | 109.5° | 109.5° |
| C01 | C02 | N12 | 108.5° | 109.5° |
| C02 | C01 | H10 | 109.5° | 109.5° |
| C02 | C01 | H11 | 109.5° | 109.5° |
| C02 | C01 | H12 | 109.5° | 109.5° |
| C01 | C02 | H13 | 109.5° | 109.4° |
| C02 | N12 | C13 | 109.7° | 111.0° |
| C02 | N12 | H3 | 109.4° | 111.0° |
| N12 | C02 | H13 | 110.2° | 109.5° |
| N12 | C13 | C14 | 110.5° | 109.5° |
| C13 | N12 | H3 | 109.4° | 111.0° |
| N12 | C13 | H5 | 109.2° | 109.5° |
| N12 | C13 | H6 | 109.2° | 109.5° |
| C21 | C20 | C19 | 120.1° | 120.2° |
| C20 | C21 | C22 | 120.6° | 121.2° |
| C21 | C20 | H7 | 120.0° | 119.9° |
| C20 | C21 | H8 | 119.7° | 119.4° |
| C20 | C19 | C15 | 128.8° | 130.7° |
| C20 | C19 | C18 | 118.6° | 117.8° |
| C19 | C20 | H7 | 120.0° | 119.9° |
| C21 | C22 | C23 | 120.5° | 120.1° |
| C22 | C21 | H8 | 119.7° | 119.5° |
| C21 | C22 | H9 | 119.8° | 120.0° |
| C13 | C14 | C15 | 109.4° | 109.5° |
| C14 | C13 | H5 | 109.2° | 109.5° |
| C14 | C13 | H6 | 109.2° | 109.5° |
| C13 | C14 | H17 | 109.5° | 109.5° |
| C13 | C14 | H18 | 109.5° | 109.5° |
| C14 | C15 | C19 | 123.4° | 121.1° |
| C14 | C15 | N16 | 124.9° | 121.1° |
| C15 | C14 | H17 | 109.5° | 109.4° |
| C15 | C14 | H18 | 109.5° | 109.5° |
| C15 | C19 | C18 | 112.7° | 111.6° |
| C19 | C15 | N16 | 111.6° | 117.8° |
| C19 | C18 | C23 | 121.1° | 120.9° |
| C19 | C18 | S17 | 108.8° | 105.5° |
| C22 | C23 | C18 | 119.2° | 119.8° |
| C23 | C22 | H9 | 119.8° | 119.9° |
| C22 | C23 | H19 | 120.4° | 120.1° |
| C15 | N16 | S17 | 112.1° | 109.0° |
| C23 | C18 | S17 | 130.1° | 133.6° |
| C18 | C23 | H19 | 120.4° | 120.1° |
| C18 | S17 | N16 | 94.8° | 96.1° |
| H1 | C10 | H2 | 109.5° | 110.5° |
| H5 | C13 | H6 | 109.4° | 109.5° |
| H10 | C01 | H11 | 109.5° | 109.5° |
| H10 | C01 | H12 | 109.5° | 109.5° |
| H11 | C01 | H12 | 109.5° | 109.4° |
| H17 | C14 | H18 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O11 | C10 | O09 | H1 | 119.7° | 118.6° |
| O11 | C10 | O09 | H2 | 119.8° | 118.8° |
| C10 | O11 | C07 | C06 | 170.1° | 162.7° |
| C10 | O11 | C07 | C08 | 9.7° | 17.3° |
| O11 | C10 | O09 | C08 | 15.5° | 27.1° |
| O11 | C10 | H1 | H2 | 120.7° | 122.9° |
| C07 | O11 | C10 | O09 | 15.5° | 27.2° |
| O11 | C07 | C06 | C08 | 179.8° | 180.0° |
| O11 | C07 | C06 | C05 | 179.9° | 180.0° |
| O11 | C07 | C08 | O09 | 0.0° | 0.0° |
| O11 | C07 | C08 | C03 | 179.6° | 180.0° |
| C07 | O11 | C10 | H1 | 104.2° | 145.7° |
| C07 | O11 | C10 | H2 | 135.3° | 91.5° |
| O11 | C07 | C06 | H16 | 0.1° | 0.1° |
| C10 | O09 | C08 | C07 | 9.6° | 17.2° |
| C10 | O09 | C08 | C03 | 170.8° | 162.7° |
| O09 | C10 | H1 | H2 | 120.8° | 122.7° |
| C07 | C06 | C05 | H16 | 180.0° | 179.9° |
| C06 | C07 | C08 | O09 | 179.8° | 180.0° |
| C06 | C07 | C08 | C03 | 0.6° | 0.1° |
| C07 | C06 | C05 | C04 | 0.2° | 0.0° |
| C07 | C06 | C05 | H15 | 179.8° | 180.0° |
| C08 | C07 | C06 | C05 | 0.1° | 0.0° |
| C07 | C08 | O09 | C03 | 179.6° | 179.9° |
| C07 | C08 | C03 | C04 | 1.1° | 0.1° |
| C07 | C08 | C03 | C02 | 179.2° | 180.0° |
| C08 | C07 | C06 | H16 | 179.9° | 180.0° |
| C06 | C05 | C04 | H15 | 180.0° | 180.0° |
| C06 | C05 | C04 | C03 | 0.7° | 0.0° |
| C06 | C05 | C04 | H14 | 179.3° | 180.0° |
| O09 | C08 | C03 | C04 | 179.4° | 180.0° |
| O09 | C08 | C03 | C02 | 1.2° | 0.1° |
| C08 | O09 | C10 | H1 | 104.2° | 145.7° |
| C08 | O09 | C10 | H2 | 135.3° | 91.6° |
| C08 | C03 | C04 | C05 | 1.1° | 0.1° |
| C08 | C03 | C04 | C02 | 178.2° | 179.9° |
| C08 | C03 | C02 | C01 | 90.7° | 84.9° |
| C08 | C03 | C02 | N12 | 150.5° | 155.0° |
| C08 | C03 | C02 | H13 | 30.9° | 35.0° |
| C08 | C03 | C04 | H14 | 178.9° | 180.0° |
| C05 | C04 | C03 | H14 | 180.0° | 179.9° |
| C05 | C04 | C03 | C02 | 179.3° | 180.0° |
| C04 | C05 | C06 | H16 | 179.8° | 180.0° |
| C04 | C03 | C02 | C01 | 91.2° | 95.0° |
| C04 | C03 | C02 | N12 | 27.7° | 25.1° |
| C04 | C03 | C02 | H13 | 147.2° | 145.0° |
| C03 | C04 | C05 | H15 | 179.3° | 180.0° |
| C03 | C02 | C01 | N12 | 118.2° | 120.0° |
| C03 | C02 | C01 | H13 | 121.6° | 120.0° |
| C03 | C02 | N12 | H13 | 119.1° | 120.0° |
| C03 | C02 | N12 | C13 | 120.9° | 155.0° |
| C03 | C02 | N12 | H3 | 119.1° | 81.1° |
| C03 | C02 | C01 | H10 | 180.0° | 60.0° |
| C03 | C02 | C01 | H11 | 60.0° | 180.0° |
| C03 | C02 | C01 | H12 | 60.0° | 60.0° |
| C02 | C03 | C04 | H14 | 0.7° | 0.1° |
| C01 | C02 | N12 | H13 | 119.8° | 119.9° |
| C01 | C02 | N12 | C13 | 118.1° | 85.0° |
| C01 | C02 | N12 | H3 | 2.0° | 38.9° |
| C02 | C01 | H10 | H11 | 120.0° | 120.0° |
| C02 | C01 | H10 | H12 | 120.0° | 120.0° |
| C02 | C01 | H11 | H12 | 120.0° | 120.0° |
| C02 | N12 | C13 | H3 | 120.1° | 123.9° |
| C02 | N12 | C13 | C14 | 30.4° | 180.0° |
| C02 | N12 | C13 | H5 | 89.8° | 60.0° |
| C02 | N12 | C13 | H6 | 150.6° | 60.0° |
| N12 | C02 | C01 | H10 | 61.9° | 60.0° |
| N12 | C02 | C01 | H11 | 178.1° | 60.0° |
| N12 | C02 | C01 | H12 | 58.2° | 180.0° |
| N12 | C13 | C14 | H5 | 120.2° | 120.0° |
| N12 | C13 | C14 | H6 | 120.2° | 120.0° |
| N12 | C13 | C14 | C15 | 177.4° | 180.0° |
| N12 | C13 | H5 | H6 | 119.5° | 120.0° |
| C13 | N12 | C02 | H13 | 1.7° | 35.0° |
| N12 | C13 | C14 | H17 | 62.6° | 60.0° |
| N12 | C13 | C14 | H18 | 57.4° | 60.0° |
| C21 | C20 | C19 | H7 | 180.0° | 179.9° |
| C20 | C21 | C22 | H8 | 180.0° | 180.0° |
| C21 | C20 | C19 | C15 | 180.0° | 180.0° |
| C21 | C20 | C19 | C18 | 0.0° | 0.0° |
| C20 | C21 | C22 | C23 | 0.0° | 0.0° |
| C20 | C21 | C22 | H9 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.0° | 0.0° |
| C20 | C19 | C15 | C14 | 0.1° | 0.2° |
| C20 | C19 | C15 | C18 | 180.0° | 179.9° |
| C20 | C19 | C15 | N16 | 180.0° | 179.9° |
| C20 | C19 | C18 | C23 | 0.0° | 0.0° |
| C20 | C19 | C18 | S17 | 180.0° | 179.8° |
| C19 | C20 | C21 | H8 | 180.0° | 179.9° |
| C21 | C22 | C23 | H9 | 180.0° | 180.0° |
| C21 | C22 | C23 | C18 | 0.0° | 0.0° |
| C22 | C21 | C20 | H7 | 180.0° | 180.0° |
| C21 | C22 | C23 | H19 | 180.0° | 180.0° |
| C13 | C14 | C15 | H17 | 120.0° | 120.0° |
| C13 | C14 | C15 | H18 | 120.0° | 120.0° |
| C13 | C14 | C15 | C19 | 166.6° | 89.8° |
| C13 | C14 | C15 | N16 | 13.5° | 90.0° |
| C14 | C13 | N12 | H3 | 150.5° | 56.1° |
| C14 | C13 | H5 | H6 | 119.5° | 120.0° |
| C13 | C14 | H17 | H18 | 120.1° | 120.0° |
| C14 | C15 | C19 | N16 | 179.9° | 179.8° |
| C14 | C15 | C19 | C18 | 179.9° | 179.7° |
| C14 | C15 | N16 | S17 | 179.9° | 180.0° |
| C15 | C14 | C13 | H5 | 57.2° | 60.0° |
| C15 | C14 | C13 | H6 | 62.5° | 60.0° |
| C15 | C14 | H17 | H18 | 120.0° | 120.0° |
| C15 | C19 | C18 | C23 | 180.0° | 180.0° |
| C15 | C19 | C18 | S17 | 0.0° | 0.3° |
| C19 | C15 | N16 | S17 | 0.0° | 0.3° |
| C15 | C19 | C20 | H7 | 0.0° | 0.1° |
| C19 | C15 | C14 | H17 | 73.4° | 150.3° |
| C19 | C15 | C14 | H18 | 46.6° | 30.3° |
| C19 | C18 | C23 | C22 | 0.0° | 0.0° |
| C18 | C19 | C15 | N16 | 0.1° | 0.0° |
| C19 | C18 | C23 | S17 | 180.0° | 179.7° |
| C19 | C18 | S17 | N16 | 0.0° | 0.4° |
| C18 | C19 | C20 | H7 | 180.0° | 180.0° |
| C19 | C18 | C23 | H19 | 180.0° | 179.9° |
| C22 | C23 | C18 | H19 | 180.0° | 180.0° |
| C22 | C23 | C18 | S17 | 180.0° | 179.7° |
| C23 | C22 | C21 | H8 | 180.0° | 180.0° |
| C15 | N16 | S17 | C18 | 0.0° | 0.4° |
| N16 | C15 | C14 | H17 | 106.5° | 30.0° |
| N16 | C15 | C14 | H18 | 133.5° | 150.0° |
| C23 | C18 | S17 | N16 | 180.0° | 179.9° |
| C18 | C23 | C22 | H9 | 180.0° | 180.0° |
| S17 | C18 | C23 | H19 | 0.0° | 0.3° |
| H3 | N12 | C13 | H5 | 30.3° | 176.1° |
| H3 | N12 | C13 | H6 | 89.4° | 63.9° |
| H3 | N12 | C02 | H13 | 121.8° | 158.9° |
| H5 | C13 | C14 | H17 | 177.2° | 180.0° |
| H5 | C13 | C14 | H18 | 62.8° | 60.0° |
| H6 | C13 | C14 | H17 | 57.5° | 60.0° |
| H6 | C13 | C14 | H18 | 177.6° | 180.0° |
| H7 | C20 | C21 | H8 | 0.0° | 0.0° |
| H8 | C21 | C22 | H9 | 0.0° | 0.0° |
| H9 | C22 | C23 | H19 | 0.0° | 0.0° |
| H10 | C01 | H11 | H12 | 120.0° | 120.0° |
| H10 | C01 | C02 | H13 | 58.4° | 180.0° |
| H11 | C01 | C02 | H13 | 61.6° | 60.0° |
| H12 | C01 | C02 | H13 | 178.4° | 60.0° |
| H14 | C04 | C05 | H15 | 0.7° | 0.1° |
| H15 | C05 | C06 | H16 | 0.2° | 0.1° |
