A1ATP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.38Å | Aromatic |
| C12 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C09 | C08 | doub | 1.39Å | 1.39Å | Aromatic |
| C07 | C08 | sing | 1.38Å | 1.40Å | Aromatic |
| C07 | C06 | sing | 1.52Å | 1.52Å | |
| C08 | N02 | sing | 1.40Å | 1.41Å | |
| C04 | C05 | sing | 1.52Å | 1.52Å | |
| C04 | C03 | sing | 1.52Å | 1.52Å | |
| C06 | C05 | sing | 1.53Å | 1.53Å | |
| C06 | N13 | sing | 1.47Å | 1.47Å | |
| N02 | C01 | sing | 1.47Å | 1.46Å | |
| N02 | C03 | sing | 1.47Å | 1.47Å | |
| N13 | C14 | sing | 1.47Å | 1.47Å | |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| N17 | S18 | sing | 1.69Å | 1.68Å | Aromatic |
| N17 | C16 | doub | 1.29Å | 1.37Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.51Å | |
| S18 | C19 | sing | 1.76Å | 1.72Å | Aromatic |
| C16 | C20 | sing | 1.45Å | 1.45Å | Aromatic |
| C20 | C19 | doub | 1.41Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.41Å | 1.39Å | Aromatic |
| C19 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.36Å | 1.39Å | Aromatic |
| C24 | C23 | doub | 1.37Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| C15 | H3 | sing | 1.09Å | 1.10Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C24 | H6 | sing | 1.08Å | 1.08Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| C03 | H10 | sing | 1.09Å | 1.10Å | |
| C03 | H11 | sing | 1.09Å | 1.10Å | |
| C04 | H12 | sing | 1.09Å | 1.10Å | |
| C04 | H13 | sing | 1.09Å | 1.10Å | |
| C05 | H14 | sing | 1.09Å | 1.10Å | |
| C05 | H15 | sing | 1.09Å | 1.10Å | |
| C06 | H16 | sing | 1.09Å | 1.10Å | |
| C09 | H17 | sing | 1.08Å | 1.08Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C14 | H20 | sing | 1.09Å | 1.10Å | |
| C14 | H21 | sing | 1.09Å | 1.10Å | |
| C23 | H22 | sing | 1.08Å | 1.08Å | |
| N13 | H23 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 120.3° | 120.1° |
| C11 | C10 | C09 | 120.4° | 120.2° |
| C11 | C10 | H1 | 119.8° | 119.9° |
| C10 | C11 | H18 | 119.9° | 119.9° |
| C11 | C12 | C07 | 120.8° | 119.6° |
| C12 | C11 | H18 | 119.9° | 119.9° |
| C11 | C12 | H19 | 119.6° | 120.2° |
| C10 | C09 | C08 | 119.7° | 119.6° |
| C09 | C10 | H1 | 119.8° | 119.9° |
| C10 | C09 | H17 | 120.2° | 120.2° |
| C12 | C07 | C08 | 118.4° | 120.5° |
| C12 | C07 | C06 | 121.4° | 119.7° |
| C07 | C12 | H19 | 119.6° | 120.2° |
| C09 | C08 | C07 | 120.4° | 120.0° |
| C09 | C08 | N02 | 121.8° | 119.4° |
| C08 | C09 | H17 | 120.2° | 120.3° |
| C08 | C07 | C06 | 120.2° | 119.8° |
| C07 | C08 | N02 | 117.7° | 120.6° |
| C07 | C06 | C05 | 113.0° | 108.3° |
| C07 | C06 | N13 | 111.4° | 109.7° |
| C07 | C06 | H16 | 107.5° | 109.7° |
| C08 | N02 | C01 | 116.3° | 111.0° |
| C08 | N02 | C03 | 117.5° | 110.3° |
| C05 | C04 | C03 | 114.7° | 113.9° |
| C04 | C05 | C06 | 116.4° | 110.7° |
| C05 | C04 | H12 | 108.2° | 108.6° |
| C05 | C04 | H13 | 108.1° | 108.6° |
| C04 | C05 | H14 | 107.8° | 109.2° |
| C04 | C05 | H15 | 107.7° | 109.2° |
| C04 | C03 | N02 | 115.1° | 111.1° |
| C04 | C03 | H10 | 108.1° | 109.2° |
| C04 | C03 | H11 | 108.1° | 109.1° |
| C03 | C04 | H12 | 108.1° | 108.7° |
| C03 | C04 | H13 | 108.1° | 108.6° |
| C05 | C06 | N13 | 109.3° | 109.7° |
| C06 | C05 | H14 | 107.7° | 109.3° |
| C06 | C05 | H15 | 107.7° | 109.3° |
| C05 | C06 | H16 | 107.4° | 109.7° |
| C06 | N13 | C14 | 113.8° | 111.0° |
| N13 | C06 | H16 | 108.1° | 109.7° |
| C06 | N13 | H23 | 108.4° | 111.0° |
| C01 | N02 | C03 | 112.0° | 111.0° |
| N02 | C01 | H7 | 109.5° | 109.5° |
| N02 | C01 | H8 | 109.5° | 109.5° |
| N02 | C01 | H9 | 109.5° | 109.5° |
| N02 | C03 | H10 | 108.1° | 109.2° |
| N02 | C03 | H11 | 108.0° | 109.1° |
| N13 | C14 | C15 | 110.0° | 109.5° |
| N13 | C14 | H20 | 109.4° | 109.5° |
| N13 | C14 | H21 | 109.4° | 109.4° |
| C14 | N13 | H23 | 108.4° | 111.0° |
| C14 | C15 | C16 | 109.3° | 109.5° |
| C14 | C15 | H2 | 109.5° | 109.4° |
| C14 | C15 | H3 | 109.5° | 109.4° |
| C15 | C14 | H20 | 109.4° | 109.5° |
| C15 | C14 | H21 | 109.3° | 109.5° |
| S18 | N17 | C16 | 112.3° | 109.0° |
| N17 | S18 | C19 | 94.7° | 96.1° |
| N17 | C16 | C15 | 124.4° | 121.1° |
| N17 | C16 | C20 | 111.5° | 117.8° |
| C15 | C16 | C20 | 124.2° | 121.1° |
| C16 | C15 | H2 | 109.5° | 109.5° |
| C16 | C15 | H3 | 109.5° | 109.5° |
| S18 | C19 | C20 | 108.8° | 105.6° |
| S18 | C19 | C24 | 130.1° | 133.5° |
| C16 | C20 | C19 | 112.7° | 111.5° |
| C16 | C20 | C21 | 128.7° | 130.6° |
| C19 | C20 | C21 | 118.6° | 117.8° |
| C20 | C19 | C24 | 121.1° | 120.9° |
| C20 | C21 | C22 | 120.1° | 120.2° |
| C20 | C21 | H4 | 120.0° | 119.9° |
| C19 | C24 | C23 | 119.1° | 119.8° |
| C19 | C24 | H6 | 120.4° | 120.1° |
| C21 | C22 | C23 | 120.7° | 121.2° |
| C22 | C21 | H4 | 119.9° | 119.9° |
| C21 | C22 | H5 | 119.7° | 119.4° |
| C24 | C23 | C22 | 120.5° | 120.1° |
| C23 | C24 | H6 | 120.5° | 120.1° |
| C24 | C23 | H22 | 119.8° | 119.9° |
| C23 | C22 | H5 | 119.7° | 119.4° |
| C22 | C23 | H22 | 119.8° | 119.9° |
| H2 | C15 | H3 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.4° |
| H7 | C01 | H9 | 109.5° | 109.5° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H10 | C03 | H11 | 109.5° | 109.2° |
| H12 | C04 | H13 | 109.4° | 108.4° |
| H14 | C05 | H15 | 109.5° | 109.2° |
| H20 | C14 | H21 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H18 | 180.0° | 179.9° |
| C11 | C10 | C09 | H1 | 180.0° | 179.7° |
| C10 | C11 | C12 | C07 | 0.0° | 0.0° |
| C11 | C10 | C09 | C08 | 0.1° | 0.4° |
| C11 | C10 | C09 | H17 | 179.9° | 179.7° |
| C10 | C11 | C12 | H19 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.1° | 0.1° |
| C11 | C12 | C07 | H19 | 180.0° | 180.0° |
| C11 | C12 | C07 | C08 | 0.1° | 0.2° |
| C11 | C12 | C07 | C06 | 179.9° | 179.6° |
| C12 | C11 | C10 | H1 | 179.9° | 179.8° |
| C10 | C09 | C08 | H17 | 180.0° | 179.9° |
| C10 | C09 | C08 | C07 | 0.0° | 0.6° |
| C10 | C09 | C08 | N02 | 179.7° | 179.4° |
| C09 | C10 | C11 | H18 | 179.9° | 180.0° |
| C12 | C07 | C08 | C09 | 0.1° | 0.5° |
| C12 | C07 | C08 | C06 | 179.8° | 179.4° |
| C12 | C07 | C08 | N02 | 179.6° | 179.5° |
| C12 | C07 | C06 | C05 | 114.5° | 111.2° |
| C12 | C07 | C06 | N13 | 121.9° | 8.5° |
| C12 | C07 | C06 | H16 | 3.7° | 129.1° |
| C07 | C12 | C11 | H18 | 180.0° | 180.0° |
| C09 | C08 | C07 | N02 | 179.8° | 180.0° |
| C09 | C08 | C07 | C06 | 179.9° | 179.9° |
| C09 | C08 | N02 | C01 | 27.4° | 128.8° |
| C09 | C08 | N02 | C03 | 109.4° | 107.7° |
| C08 | C09 | C10 | H1 | 179.9° | 179.9° |
| C08 | C07 | C06 | C05 | 65.7° | 69.5° |
| C08 | C07 | C06 | N13 | 57.8° | 170.8° |
| C07 | C08 | N02 | C01 | 152.4° | 51.2° |
| C07 | C08 | N02 | C03 | 70.8° | 72.3° |
| C08 | C07 | C06 | H16 | 176.0° | 50.2° |
| C07 | C08 | C09 | H17 | 180.0° | 179.5° |
| C08 | C07 | C12 | H19 | 179.9° | 179.8° |
| C06 | C07 | C08 | N02 | 0.1° | 0.1° |
| C07 | C06 | C05 | C04 | 25.7° | 83.2° |
| C07 | C06 | C05 | N13 | 124.7° | 119.7° |
| C07 | C06 | C05 | H16 | 118.3° | 119.7° |
| C07 | C06 | N13 | H16 | 117.9° | 120.6° |
| C07 | C06 | N13 | C14 | 129.7° | 86.2° |
| C07 | C06 | C05 | H14 | 95.3° | 156.5° |
| C07 | C06 | C05 | H15 | 146.7° | 37.1° |
| C06 | C07 | C12 | H19 | 0.1° | 0.4° |
| C07 | C06 | N13 | H23 | 109.6° | 149.8° |
| C08 | N02 | C03 | C04 | 31.0° | 87.9° |
| C08 | N02 | C01 | C03 | 139.1° | 123.0° |
| C08 | N02 | C01 | H7 | 180.0° | 30.1° |
| C08 | N02 | C01 | H8 | 60.0° | 150.1° |
| C08 | N02 | C01 | H9 | 60.0° | 89.9° |
| C08 | N02 | C03 | H10 | 151.8° | 32.5° |
| C08 | N02 | C03 | H11 | 89.8° | 151.8° |
| N02 | C08 | C09 | H17 | 0.3° | 0.5° |
| C05 | C04 | C03 | H12 | 120.8° | 121.1° |
| C05 | C04 | C03 | H13 | 120.8° | 121.1° |
| C04 | C05 | C06 | H14 | 121.0° | 120.3° |
| C04 | C05 | C06 | H15 | 121.0° | 120.3° |
| C04 | C05 | C06 | N13 | 99.0° | 157.1° |
| C05 | C04 | C03 | N02 | 55.2° | 67.5° |
| C05 | C04 | C03 | H10 | 65.6° | 52.9° |
| C05 | C04 | C03 | H11 | 176.0° | 172.1° |
| C05 | C04 | H12 | H13 | 117.6° | 117.8° |
| C04 | C05 | H14 | H15 | 116.9° | 119.4° |
| C04 | C05 | C06 | H16 | 144.0° | 36.5° |
| C03 | C04 | C05 | C06 | 54.9° | 66.8° |
| C04 | C03 | N02 | C01 | 169.6° | 35.6° |
| C04 | C03 | N02 | H10 | 120.8° | 120.4° |
| C04 | C03 | N02 | H11 | 120.8° | 120.3° |
| C04 | C03 | H10 | H11 | 117.5° | 119.2° |
| C03 | C04 | H12 | H13 | 117.6° | 117.9° |
| C03 | C04 | C05 | H14 | 175.9° | 172.8° |
| C03 | C04 | C05 | H15 | 66.1° | 53.5° |
| C05 | C06 | N13 | H16 | 116.5° | 120.6° |
| C05 | C06 | N13 | C14 | 104.7° | 155.0° |
| C06 | C05 | C04 | H12 | 175.7° | 54.3° |
| C06 | C05 | C04 | H13 | 65.9° | 172.0° |
| C06 | C05 | H14 | H15 | 116.8° | 119.5° |
| C05 | C06 | N13 | H23 | 16.0° | 31.0° |
| C06 | N13 | C14 | H23 | 120.7° | 124.0° |
| C06 | N13 | C14 | C15 | 157.5° | 180.0° |
| N13 | C06 | C05 | H14 | 140.0° | 36.8° |
| N13 | C06 | C05 | H15 | 22.0° | 82.6° |
| C06 | N13 | C14 | H20 | 82.5° | 60.0° |
| C06 | N13 | C14 | H21 | 37.4° | 60.0° |
| N02 | C01 | H7 | H8 | 120.0° | 120.0° |
| N02 | C01 | H7 | H9 | 120.0° | 120.0° |
| N02 | C01 | H8 | H9 | 120.0° | 120.0° |
| C01 | N02 | C03 | H10 | 69.6° | 156.0° |
| C01 | N02 | C03 | H11 | 48.8° | 84.8° |
| C03 | N02 | C01 | H7 | 40.8° | 153.2° |
| C03 | N02 | C01 | H8 | 79.2° | 86.9° |
| C03 | N02 | C01 | H9 | 160.9° | 33.1° |
| N02 | C03 | H10 | H11 | 117.4° | 119.2° |
| N02 | C03 | C04 | H12 | 176.0° | 53.6° |
| N02 | C03 | C04 | H13 | 65.6° | 171.3° |
| N13 | C14 | C15 | H20 | 120.1° | 120.0° |
| N13 | C14 | C15 | H21 | 120.1° | 120.0° |
| N13 | C14 | C15 | C16 | 147.7° | 180.0° |
| N13 | C14 | C15 | H2 | 92.4° | 60.0° |
| N13 | C14 | C15 | H3 | 27.7° | 60.0° |
| C14 | N13 | C06 | H16 | 11.9° | 34.4° |
| N13 | C14 | H20 | H21 | 119.8° | 120.0° |
| C14 | C15 | C16 | N17 | 20.4° | 90.0° |
| C14 | C15 | C16 | H2 | 120.0° | 120.0° |
| C14 | C15 | C16 | H3 | 120.0° | 120.0° |
| C14 | C15 | C16 | C20 | 159.9° | 90.0° |
| C14 | C15 | H2 | H3 | 120.1° | 120.0° |
| C15 | C14 | H20 | H21 | 119.7° | 120.0° |
| C15 | C14 | N13 | H23 | 36.8° | 56.1° |
| S18 | N17 | C16 | C15 | 179.9° | 179.8° |
| S18 | N17 | C16 | C20 | 0.1° | 0.2° |
| N17 | S18 | C19 | C20 | 0.1° | 0.3° |
| N17 | S18 | C19 | C24 | 180.0° | 179.7° |
| N17 | C16 | C15 | C20 | 179.7° | 180.0° |
| C16 | N17 | S18 | C19 | 0.1° | 0.3° |
| N17 | C16 | C20 | C19 | 0.1° | 0.0° |
| N17 | C16 | C20 | C21 | 179.9° | 179.7° |
| N17 | C16 | C15 | H2 | 140.4° | 150.0° |
| N17 | C16 | C15 | H3 | 99.5° | 30.0° |
| C15 | C16 | C20 | C19 | 179.8° | 180.0° |
| C15 | C16 | C20 | C21 | 0.1° | 0.2° |
| C16 | C15 | H2 | H3 | 120.1° | 120.0° |
| C16 | C15 | C14 | H20 | 27.6° | 60.0° |
| C16 | C15 | C14 | H21 | 92.2° | 60.0° |
| S18 | C19 | C20 | C16 | 0.0° | 0.2° |
| S18 | C19 | C20 | C24 | 179.9° | 180.0° |
| S18 | C19 | C20 | C21 | 180.0° | 180.0° |
| S18 | C19 | C24 | C23 | 179.9° | 180.0° |
| S18 | C19 | C24 | H6 | 0.1° | 0.0° |
| C16 | C20 | C19 | C21 | 179.9° | 179.8° |
| C16 | C20 | C19 | C24 | 179.9° | 179.8° |
| C16 | C20 | C21 | C22 | 179.9° | 179.7° |
| C20 | C16 | C15 | H2 | 39.9° | 30.0° |
| C20 | C16 | C15 | H3 | 80.1° | 150.0° |
| C16 | C20 | C21 | H4 | 0.1° | 0.3° |
| C19 | C20 | C21 | C22 | 0.2° | 0.0° |
| C20 | C19 | C24 | C23 | 0.1° | 0.0° |
| C19 | C20 | C21 | H4 | 179.8° | 180.0° |
| C20 | C19 | C24 | H6 | 180.0° | 180.0° |
| C21 | C20 | C19 | C24 | 0.1° | 0.0° |
| C20 | C21 | C22 | H4 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 0.1° | 0.0° |
| C20 | C21 | C22 | H5 | 179.9° | 180.0° |
| C19 | C24 | C23 | H6 | 180.0° | 180.0° |
| C19 | C24 | C23 | C22 | 0.0° | 0.0° |
| C19 | C24 | C23 | H22 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.0° | 0.0° |
| C21 | C22 | C23 | H5 | 180.0° | 180.0° |
| C21 | C22 | C23 | H22 | 180.0° | 180.0° |
| C24 | C23 | C22 | H22 | 180.0° | 180.0° |
| C24 | C23 | C22 | H5 | 180.0° | 180.0° |
| C23 | C22 | C21 | H4 | 179.9° | 180.0° |
| C22 | C23 | C24 | H6 | 180.0° | 180.0° |
| H1 | C10 | C09 | H17 | 0.1° | 0.0° |
| H1 | C10 | C11 | H18 | 0.1° | 0.3° |
| H2 | C15 | C14 | H20 | 147.6° | 60.0° |
| H2 | C15 | C14 | H21 | 27.7° | 180.0° |
| H3 | C15 | C14 | H20 | 92.4° | 180.0° |
| H3 | C15 | C14 | H21 | 147.8° | 60.0° |
| H4 | C21 | C22 | H5 | 0.1° | 0.0° |
| H5 | C22 | C23 | H22 | 0.0° | 0.0° |
| H6 | C24 | C23 | H22 | 0.0° | 0.0° |
| H7 | C01 | H8 | H9 | 120.0° | 120.1° |
| H10 | C03 | C04 | H12 | 55.2° | 174.0° |
| H10 | C03 | C04 | H13 | 173.6° | 68.2° |
| H11 | C03 | C04 | H12 | 63.2° | 66.7° |
| H11 | C03 | C04 | H13 | 55.2° | 51.0° |
| H12 | C04 | C05 | H14 | 63.3° | 66.0° |
| H12 | C04 | C05 | H15 | 54.7° | 174.6° |
| H13 | C04 | C05 | H14 | 55.1° | 51.7° |
| H13 | C04 | C05 | H15 | 173.1° | 67.7° |
| H14 | C05 | C06 | H16 | 23.0° | 83.8° |
| H15 | C05 | C06 | H16 | 95.0° | 156.8° |
| H16 | C06 | N13 | H23 | 132.5° | 89.6° |
| H18 | C11 | C12 | H19 | 0.0° | 0.0° |
| H20 | C14 | N13 | H23 | 156.9° | 64.0° |
| H21 | C14 | N13 | H23 | 83.3° | 176.1° |
