A1APJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N15 | C14 | sing | 1.35Å | 1.32Å | |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C14 | O16 | doub | 1.21Å | 1.23Å | |
| C13 | C4 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C4 | N3 | sing | 1.46Å | 1.47Å | |
| CL11 | C10 | sing | 1.74Å | 1.74Å | |
| C12 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| N3 | C2 | sing | 1.35Å | 1.33Å | |
| F9 | C8 | sing | 1.35Å | 1.38Å | |
| C8 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | N19 | sing | 1.35Å | 1.34Å | Aromatic |
| C18 | C17 | doub | 1.37Å | 1.38Å | Aromatic |
| C2 | C17 | sing | 1.47Å | 1.49Å | |
| C2 | O1 | doub | 1.22Å | 1.22Å | |
| N19 | C20 | sing | 1.37Å | 1.37Å | Aromatic |
| C17 | C27 | sing | 1.47Å | 1.44Å | Aromatic |
| C20 | C27 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.48Å | 1.47Å | |
| C27 | C28 | sing | 1.48Å | 1.48Å | |
| F35 | C34 | sing | 1.35Å | 1.35Å | |
| C22 | C21 | doub | 1.37Å | 1.38Å | Aromatic |
| C22 | N23 | sing | 1.35Å | 1.34Å | Aromatic |
| C21 | C26 | sing | 1.41Å | 1.40Å | Aromatic |
| C28 | C34 | doub | 1.40Å | 1.39Å | Aromatic |
| C28 | C29 | sing | 1.40Å | 1.41Å | Aromatic |
| C34 | C33 | sing | 1.38Å | 1.38Å | Aromatic |
| N23 | C24 | sing | 1.47Å | 1.46Å | |
| N23 | N25 | sing | 1.40Å | 1.35Å | Aromatic |
| C26 | N25 | doub | 1.31Å | 1.32Å | Aromatic |
| C29 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C33 | C31 | doub | 1.38Å | 1.39Å | Aromatic |
| C30 | C31 | sing | 1.39Å | 1.39Å | Aromatic |
| C31 | CL32 | sing | 1.74Å | 1.75Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C12 | H5 | sing | 1.08Å | 1.08Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| N15 | H8 | sing | 0.97Å | 1.00Å | |
| N15 | H9 | sing | 0.97Å | 1.00Å | |
| C18 | H10 | sing | 1.08Å | 1.08Å | |
| N19 | H11 | sing | 0.97Å | 1.00Å | |
| C22 | H12 | sing | 1.08Å | 1.08Å | |
| C24 | H13 | sing | 1.09Å | 1.10Å | |
| C24 | H14 | sing | 1.09Å | 1.10Å | |
| C24 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.08Å | 1.08Å | |
| C29 | H17 | sing | 1.08Å | 1.08Å | |
| C30 | H18 | sing | 1.08Å | 1.08Å | |
| C33 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N15 | C14 | C13 | 116.5° | 120.0° |
| N15 | C14 | O16 | 123.0° | 120.0° |
| C14 | N15 | H8 | 120.0° | 120.0° |
| C14 | N15 | H9 | 120.0° | 120.0° |
| C13 | C14 | O16 | 120.4° | 120.0° |
| C14 | C13 | C4 | 111.4° | 109.5° |
| C14 | C13 | H6 | 109.0° | 109.5° |
| C14 | C13 | H7 | 109.0° | 109.4° |
| C13 | C4 | C5 | 109.4° | 109.5° |
| C13 | C4 | N3 | 109.8° | 109.5° |
| C13 | C4 | H2 | 108.0° | 109.5° |
| C4 | C13 | H6 | 109.0° | 109.5° |
| C4 | C13 | H7 | 109.0° | 109.4° |
| C5 | C4 | N3 | 112.5° | 109.5° |
| C4 | C5 | C12 | 121.1° | 119.9° |
| C4 | C5 | C6 | 119.9° | 120.0° |
| C5 | C4 | H2 | 108.2° | 109.4° |
| C4 | N3 | C2 | 120.7° | 120.0° |
| C4 | N3 | H1 | 119.6° | 120.0° |
| N3 | C4 | H2 | 108.8° | 109.5° |
| CL11 | C10 | C12 | 119.5° | 120.1° |
| CL11 | C10 | C8 | 120.8° | 120.0° |
| C10 | C12 | C5 | 120.3° | 120.0° |
| C12 | C10 | C8 | 119.7° | 119.9° |
| C10 | C12 | H5 | 119.9° | 120.0° |
| C12 | C5 | C6 | 118.8° | 120.0° |
| C5 | C12 | H5 | 119.8° | 120.0° |
| C10 | C8 | F9 | 119.6° | 120.0° |
| C10 | C8 | C7 | 121.1° | 119.9° |
| C5 | C6 | C7 | 121.2° | 120.1° |
| C5 | C6 | H3 | 119.4° | 120.0° |
| N3 | C2 | C17 | 117.0° | 120.0° |
| N3 | C2 | O1 | 122.0° | 120.0° |
| C2 | N3 | H1 | 119.6° | 120.0° |
| F9 | C8 | C7 | 119.0° | 120.0° |
| C8 | C7 | C6 | 118.9° | 120.0° |
| C8 | C7 | H4 | 120.6° | 120.0° |
| C7 | C6 | H3 | 119.4° | 119.9° |
| C6 | C7 | H4 | 120.6° | 120.1° |
| N19 | C18 | C17 | 108.8° | 109.1° |
| C18 | N19 | C20 | 110.2° | 110.4° |
| N19 | C18 | H10 | 125.6° | 125.4° |
| C18 | N19 | H11 | 124.9° | 124.8° |
| C18 | C17 | C2 | 128.0° | 126.8° |
| C18 | C17 | C27 | 106.6° | 106.4° |
| C17 | C18 | H10 | 125.6° | 125.5° |
| C17 | C2 | O1 | 120.9° | 120.0° |
| C2 | C17 | C27 | 125.4° | 126.8° |
| N19 | C20 | C27 | 108.0° | 108.2° |
| N19 | C20 | C21 | 123.1° | 125.9° |
| C20 | N19 | H11 | 124.9° | 124.8° |
| C17 | C27 | C20 | 106.4° | 105.9° |
| C17 | C27 | C28 | 129.5° | 127.1° |
| C27 | C20 | C21 | 128.7° | 125.9° |
| C20 | C27 | C28 | 123.4° | 127.0° |
| C20 | C21 | C22 | 127.8° | 126.3° |
| C20 | C21 | C26 | 128.2° | 126.2° |
| C27 | C28 | C34 | 120.6° | 120.1° |
| C27 | C28 | C29 | 122.2° | 120.1° |
| F35 | C34 | C28 | 118.2° | 120.1° |
| F35 | C34 | C33 | 118.3° | 120.1° |
| C21 | C22 | N23 | 107.0° | 107.5° |
| C22 | C21 | C26 | 103.9° | 107.5° |
| C21 | C22 | H12 | 126.5° | 126.2° |
| C22 | N23 | C24 | 127.8° | 125.8° |
| C22 | N23 | N25 | 112.2° | 108.3° |
| N23 | C22 | H12 | 126.5° | 126.3° |
| C21 | C26 | N25 | 112.3° | 108.1° |
| C21 | C26 | H16 | 123.9° | 126.0° |
| C34 | C28 | C29 | 117.2° | 119.8° |
| C28 | C34 | C33 | 123.5° | 119.8° |
| C28 | C29 | C30 | 121.0° | 119.9° |
| C28 | C29 | H17 | 119.5° | 120.1° |
| C34 | C33 | C31 | 117.6° | 120.1° |
| C34 | C33 | H19 | 121.2° | 119.9° |
| C24 | N23 | N25 | 120.0° | 125.9° |
| N23 | C24 | H13 | 109.5° | 109.4° |
| N23 | C24 | H14 | 109.5° | 109.4° |
| N23 | C24 | H15 | 109.5° | 109.5° |
| N23 | N25 | C26 | 104.5° | 108.6° |
| N25 | C26 | H16 | 123.8° | 125.9° |
| C29 | C30 | C31 | 119.2° | 120.2° |
| C30 | C29 | H17 | 119.5° | 120.1° |
| C29 | C30 | H18 | 120.4° | 119.9° |
| C33 | C31 | C30 | 121.6° | 120.3° |
| C33 | C31 | CL32 | 119.2° | 119.9° |
| C31 | C33 | H19 | 121.2° | 120.0° |
| C30 | C31 | CL32 | 119.2° | 119.8° |
| C31 | C30 | H18 | 120.4° | 119.9° |
| H6 | C13 | H7 | 109.5° | 109.5° |
| H8 | N15 | H9 | 120.0° | 120.0° |
| H13 | C24 | H14 | 109.4° | 109.5° |
| H13 | C24 | H15 | 109.5° | 109.5° |
| H14 | C24 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | C14 | C13 | O16 | 178.4° | 179.9° |
| N15 | C14 | C13 | C4 | 108.1° | 174.4° |
| N15 | C14 | C13 | H6 | 131.7° | 54.4° |
| N15 | C14 | C13 | H7 | 12.2° | 65.6° |
| C14 | N15 | H8 | H9 | 179.9° | 180.0° |
| C14 | C13 | C4 | H6 | 120.3° | 120.1° |
| C14 | C13 | C4 | H7 | 120.3° | 119.9° |
| C14 | C13 | C4 | C5 | 178.3° | 174.2° |
| C14 | C13 | C4 | N3 | 54.3° | 65.7° |
| C14 | C13 | C4 | H2 | 64.1° | 54.2° |
| C14 | C13 | H6 | H7 | 119.1° | 120.0° |
| C13 | C14 | N15 | H8 | 178.3° | 0.0° |
| C13 | C14 | N15 | H9 | 1.7° | 179.9° |
| O16 | C14 | C13 | C4 | 70.3° | 5.5° |
| O16 | C14 | C13 | H6 | 50.0° | 125.6° |
| O16 | C14 | C13 | H7 | 169.4° | 114.5° |
| O16 | C14 | N15 | H8 | 0.0° | 180.0° |
| O16 | C14 | N15 | H9 | 180.0° | 0.0° |
| C13 | C4 | C5 | N3 | 122.3° | 120.0° |
| C13 | C4 | C5 | H2 | 117.5° | 120.0° |
| C13 | C4 | N3 | H2 | 118.0° | 120.0° |
| C13 | C4 | C5 | C12 | 92.8° | 79.7° |
| C13 | C4 | C5 | C6 | 81.2° | 100.0° |
| C13 | C4 | N3 | C2 | 140.9° | 158.8° |
| C13 | C4 | N3 | H1 | 39.1° | 21.3° |
| C4 | C13 | H6 | H7 | 119.1° | 120.0° |
| C5 | C4 | N3 | H2 | 119.9° | 120.0° |
| C4 | C5 | C12 | C10 | 173.5° | 179.8° |
| C4 | C5 | C12 | C6 | 174.1° | 179.7° |
| C5 | C4 | N3 | C2 | 97.0° | 81.1° |
| C4 | C5 | C6 | C7 | 173.3° | 180.0° |
| C5 | C4 | N3 | H1 | 83.0° | 98.8° |
| C4 | C5 | C6 | H3 | 6.7° | 0.0° |
| C4 | C5 | C12 | H5 | 6.5° | 0.3° |
| C5 | C4 | C13 | H6 | 61.4° | 65.7° |
| C5 | C4 | C13 | H7 | 58.0° | 54.3° |
| N3 | C4 | C5 | C12 | 29.6° | 40.3° |
| N3 | C4 | C5 | C6 | 156.4° | 140.0° |
| C4 | N3 | C2 | H1 | 180.0° | 179.9° |
| C4 | N3 | C2 | C17 | 175.7° | 175.0° |
| C4 | N3 | C2 | O1 | 2.5° | 5.3° |
| N3 | C4 | C13 | H6 | 174.6° | 54.3° |
| N3 | C4 | C13 | H7 | 66.0° | 174.3° |
| CL11 | C10 | C12 | C8 | 178.9° | 179.8° |
| CL11 | C10 | C12 | C5 | 178.8° | 179.7° |
| CL11 | C10 | C8 | F9 | 7.6° | 0.0° |
| CL11 | C10 | C8 | C7 | 178.3° | 180.0° |
| CL11 | C10 | C12 | H5 | 1.3° | 0.2° |
| C10 | C12 | C5 | H5 | 180.0° | 179.5° |
| C10 | C12 | C5 | C6 | 0.6° | 0.5° |
| C12 | C10 | C8 | F9 | 173.5° | 179.7° |
| C12 | C10 | C8 | C7 | 0.6° | 0.3° |
| C5 | C12 | C10 | C8 | 0.1° | 0.5° |
| C12 | C5 | C6 | C7 | 0.9° | 0.3° |
| C12 | C5 | C4 | H2 | 149.7° | 160.3° |
| C12 | C5 | C6 | H3 | 179.2° | 179.7° |
| C10 | C8 | F9 | C7 | 174.2° | 180.0° |
| C10 | C8 | C7 | C6 | 0.3° | 0.0° |
| C10 | C8 | C7 | H4 | 179.7° | 180.0° |
| C8 | C10 | C12 | H5 | 179.9° | 180.0° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C5 | C6 | C7 | H3 | 180.0° | 180.0° |
| C6 | C5 | C4 | H2 | 36.3° | 20.0° |
| C5 | C6 | C7 | H4 | 179.6° | 179.9° |
| C6 | C5 | C12 | H5 | 179.4° | 180.0° |
| N3 | C2 | C17 | C18 | 5.7° | 0.0° |
| N3 | C2 | C17 | O1 | 178.2° | 179.7° |
| N3 | C2 | C17 | C27 | 176.8° | 179.7° |
| C2 | N3 | C4 | H2 | 22.9° | 38.8° |
| F9 | C8 | C7 | C6 | 173.8° | 180.0° |
| F9 | C8 | C7 | H4 | 6.2° | 0.1° |
| C8 | C7 | C6 | H4 | 180.0° | 180.0° |
| C8 | C7 | C6 | H3 | 179.6° | 180.0° |
| N19 | C18 | C17 | H10 | 180.0° | 180.0° |
| N19 | C18 | C17 | C2 | 177.6° | 180.0° |
| C18 | N19 | C20 | H11 | 180.0° | 179.9° |
| N19 | C18 | C17 | C27 | 0.2° | 0.2° |
| C18 | N19 | C20 | C27 | 0.2° | 0.3° |
| C18 | N19 | C20 | C21 | 175.7° | 180.0° |
| C18 | C17 | C2 | C27 | 177.5° | 179.7° |
| C18 | C17 | C2 | O1 | 172.5° | 179.7° |
| C17 | C18 | N19 | C20 | 0.2° | 0.0° |
| C18 | C17 | C27 | C20 | 0.1° | 0.4° |
| C18 | C17 | C27 | C28 | 170.4° | 179.8° |
| C17 | C18 | N19 | H11 | 179.8° | 180.0° |
| C2 | C17 | C27 | C20 | 177.8° | 179.9° |
| C2 | C17 | C27 | C28 | 7.5° | 0.0° |
| C17 | C2 | N3 | H1 | 4.3° | 4.9° |
| C2 | C17 | C18 | H10 | 2.4° | 0.1° |
| O1 | C2 | C17 | C27 | 4.9° | 0.0° |
| O1 | C2 | N3 | H1 | 177.5° | 174.8° |
| N19 | C20 | C27 | C17 | 0.0° | 0.4° |
| N19 | C20 | C27 | C21 | 175.2° | 179.7° |
| N19 | C20 | C27 | C28 | 171.0° | 179.8° |
| N19 | C20 | C21 | C22 | 11.8° | 44.8° |
| N19 | C20 | C21 | C26 | 164.6° | 135.0° |
| C20 | N19 | C18 | H10 | 179.8° | 179.9° |
| C17 | C27 | C20 | C28 | 171.0° | 179.8° |
| C17 | C27 | C20 | C21 | 175.2° | 179.9° |
| C17 | C27 | C28 | C34 | 81.3° | 90.0° |
| C17 | C27 | C28 | C29 | 100.7° | 90.3° |
| C27 | C17 | C18 | H10 | 179.8° | 179.8° |
| C27 | C20 | C21 | C22 | 162.8° | 135.6° |
| C27 | C20 | C21 | C26 | 20.9° | 44.7° |
| C20 | C27 | C28 | C34 | 109.9° | 90.2° |
| C20 | C27 | C28 | C29 | 68.1° | 89.5° |
| C27 | C20 | N19 | H11 | 179.9° | 179.8° |
| C21 | C20 | C27 | C28 | 4.2° | 0.1° |
| C20 | C21 | C22 | C26 | 177.1° | 179.8° |
| C20 | C21 | C22 | N23 | 177.2° | 180.0° |
| C20 | C21 | C26 | N25 | 177.2° | 179.9° |
| C21 | C20 | N19 | H11 | 4.3° | 0.1° |
| C20 | C21 | C22 | H12 | 2.8° | 0.1° |
| C20 | C21 | C26 | H16 | 2.8° | 0.1° |
| C27 | C28 | C34 | F35 | 0.1° | 0.1° |
| C27 | C28 | C34 | C29 | 178.1° | 179.7° |
| C27 | C28 | C34 | C33 | 178.2° | 179.7° |
| C27 | C28 | C29 | C30 | 178.2° | 180.0° |
| C27 | C28 | C29 | H17 | 1.8° | 0.1° |
| F35 | C34 | C28 | C33 | 178.0° | 179.7° |
| F35 | C34 | C28 | C29 | 178.0° | 179.7° |
| F35 | C34 | C33 | C31 | 178.0° | 179.7° |
| F35 | C34 | C33 | H19 | 2.0° | 0.1° |
| C21 | C22 | N23 | H12 | 180.0° | 179.9° |
| C21 | C22 | N23 | C24 | 178.1° | 180.0° |
| C21 | C22 | N23 | N25 | 0.2° | 0.0° |
| C22 | C21 | C26 | N25 | 0.2° | 0.4° |
| C22 | C21 | C26 | H16 | 179.9° | 179.7° |
| N23 | C22 | C21 | C26 | 0.2° | 0.2° |
| C22 | N23 | C24 | N25 | 178.2° | 180.0° |
| C22 | N23 | N25 | C26 | 0.1° | 0.3° |
| C22 | N23 | C24 | H13 | 178.2° | 90.1° |
| C22 | N23 | C24 | H14 | 58.2° | 150.0° |
| C22 | N23 | C24 | H15 | 61.8° | 30.0° |
| C21 | C26 | N25 | N23 | 0.0° | 0.4° |
| C21 | C26 | N25 | H16 | 180.0° | 179.9° |
| C26 | C21 | C22 | H12 | 179.8° | 179.7° |
| C34 | C28 | C29 | C30 | 0.2° | 0.3° |
| C28 | C34 | C33 | C31 | 0.0° | 0.6° |
| C34 | C28 | C29 | H17 | 179.9° | 179.8° |
| C28 | C34 | C33 | H19 | 180.0° | 179.7° |
| C29 | C28 | C34 | C33 | 0.1° | 0.6° |
| C28 | C29 | C30 | H17 | 180.0° | 179.9° |
| C28 | C29 | C30 | C31 | 0.2° | 0.0° |
| C28 | C29 | C30 | H18 | 179.9° | 180.0° |
| C34 | C33 | C31 | H19 | 180.0° | 179.7° |
| C34 | C33 | C31 | C30 | 0.0° | 0.3° |
| C34 | C33 | C31 | CL32 | 179.3° | 179.7° |
| C24 | N23 | N25 | C26 | 178.4° | 179.7° |
| C24 | N23 | C22 | H12 | 1.8° | 0.1° |
| N23 | C24 | H13 | H14 | 120.0° | 119.9° |
| N23 | C24 | H13 | H15 | 120.0° | 120.0° |
| N23 | C24 | H14 | H15 | 120.0° | 120.0° |
| N25 | N23 | C22 | H12 | 179.8° | 180.0° |
| N25 | N23 | C24 | H13 | 0.0° | 90.0° |
| N25 | N23 | C24 | H14 | 120.0° | 30.0° |
| N25 | N23 | C24 | H15 | 120.0° | 150.0° |
| N23 | N25 | C26 | H16 | 180.0° | 179.7° |
| C29 | C30 | C31 | C33 | 0.1° | 0.0° |
| C29 | C30 | C31 | H18 | 180.0° | 180.0° |
| C29 | C30 | C31 | CL32 | 179.4° | 180.0° |
| C33 | C31 | C30 | CL32 | 179.3° | 180.0° |
| C33 | C31 | C30 | H18 | 179.9° | 180.0° |
| C31 | C30 | C29 | H17 | 179.9° | 179.9° |
| C30 | C31 | C33 | H19 | 180.0° | 180.0° |
| CL32 | C31 | C30 | H18 | 0.6° | 0.0° |
| CL32 | C31 | C33 | H19 | 0.7° | 0.1° |
| H1 | N3 | C4 | H2 | 157.1° | 141.2° |
| H2 | C4 | C13 | H6 | 56.1° | 174.3° |
| H2 | C4 | C13 | H7 | 175.6° | 65.7° |
| H3 | C6 | C7 | H4 | 0.4° | 0.0° |
| H10 | C18 | N19 | H11 | 0.2° | 0.0° |
| H13 | C24 | H14 | H15 | 120.0° | 120.0° |
| H17 | C29 | C30 | H18 | 0.1° | 0.1° |
