A1JD1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | doub | 1.21Å | 1.21Å | |
| C2 | N3 | sing | 1.35Å | 1.30Å | |
| N3 | C4 | sing | 1.46Å | 1.47Å | |
| C4 | C5 | sing | 1.51Å | 1.52Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C11 | sing | 1.51Å | 1.53Å | |
| C11 | N12 | sing | 1.46Å | 1.50Å | |
| N12 | C13 | sing | 1.40Å | 1.46Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | CL16 | sing | 1.74Å | 1.72Å | |
| C15 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | O18 | sing | 1.36Å | 1.39Å | |
| O18 | C19 | sing | 1.43Å | 1.41Å | |
| C17 | C20 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| N12 | C22 | sing | 1.35Å | 1.37Å | |
| C22 | C23 | sing | 1.51Å | 1.52Å | |
| C23 | CL24 | sing | 1.80Å | 1.77Å | |
| C22 | O25 | doub | 1.21Å | 1.23Å | |
| C11 | C26 | sing | 1.51Å | 1.55Å | |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | S30 | sing | 1.76Å | 1.77Å | |
| S30 | O31 | doub | 1.42Å | 1.44Å | |
| S30 | N32 | sing | 1.66Å | 1.58Å | |
| S30 | O33 | doub | 1.42Å | 1.43Å | |
| C29 | C34 | sing | 1.38Å | 1.39Å | Aromatic |
| C34 | C35 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C35 | C26 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C4 | H4B | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19C | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| N3 | H3 | sing | 0.97Å | 1.00Å | |
| C23 | H23B | sing | 1.09Å | 1.10Å | |
| C23 | H23A | sing | 1.09Å | 1.10Å | |
| N32 | H32B | sing | 0.97Å | 1.00Å | |
| N32 | H32A | sing | 0.97Å | 1.00Å | |
| C34 | H34 | sing | 1.08Å | 1.08Å | |
| C35 | H35 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | N3 | 119.0° | 120.0° |
| O1 | C2 | C11 | 118.9° | 120.0° |
| C2 | N3 | C4 | 117.1° | 120.0° |
| N3 | C2 | C11 | 121.8° | 120.0° |
| C2 | N3 | H3 | 121.4° | 120.0° |
| N3 | C4 | C5 | 121.1° | 109.5° |
| N3 | C4 | H4A | 106.5° | 109.5° |
| N3 | C4 | H4B | 106.5° | 109.5° |
| C4 | N3 | H3 | 121.5° | 120.0° |
| C4 | C5 | C6 | 118.0° | 120.0° |
| C4 | C5 | C10 | 121.5° | 120.0° |
| C5 | C4 | H4A | 106.5° | 109.5° |
| C5 | C4 | H4B | 106.5° | 109.5° |
| C5 | C6 | C7 | 120.7° | 120.1° |
| C6 | C5 | C10 | 118.3° | 119.9° |
| C5 | C6 | H6 | 119.7° | 120.0° |
| C6 | C7 | C8 | 120.4° | 120.0° |
| C7 | C6 | H6 | 119.6° | 120.0° |
| C6 | C7 | H7 | 119.8° | 120.0° |
| C7 | C8 | C9 | 119.6° | 120.0° |
| C8 | C7 | H7 | 119.8° | 120.1° |
| C7 | C8 | H8 | 120.2° | 120.0° |
| C8 | C9 | C10 | 120.2° | 120.0° |
| C9 | C8 | H8 | 120.2° | 120.0° |
| C8 | C9 | H9 | 119.9° | 120.0° |
| C9 | C10 | C5 | 120.8° | 120.0° |
| C10 | C9 | H9 | 119.9° | 120.1° |
| C9 | C10 | H10 | 119.6° | 120.0° |
| C2 | C11 | N12 | 110.5° | 109.5° |
| C2 | C11 | C26 | 113.6° | 109.5° |
| C2 | C11 | H11 | 106.2° | 109.4° |
| C11 | N12 | C13 | 120.0° | 120.0° |
| C11 | N12 | C22 | 120.0° | 120.0° |
| N12 | C11 | C26 | 113.3° | 109.5° |
| N12 | C11 | H11 | 106.6° | 109.5° |
| N12 | C13 | C14 | 119.4° | 120.0° |
| C13 | N12 | C22 | 120.0° | 120.0° |
| N12 | C13 | C21 | 121.2° | 120.0° |
| C13 | C14 | C15 | 118.9° | 120.0° |
| C14 | C13 | C21 | 119.3° | 120.0° |
| C13 | C14 | H14 | 120.5° | 120.0° |
| C14 | C15 | CL16 | 119.6° | 120.0° |
| C14 | C15 | C17 | 121.9° | 120.0° |
| C15 | C14 | H14 | 120.5° | 120.1° |
| CL16 | C15 | C17 | 118.5° | 120.0° |
| C15 | C17 | O18 | 115.7° | 120.0° |
| C15 | C17 | C20 | 119.0° | 120.0° |
| C17 | O18 | C19 | 117.3° | 117.0° |
| O18 | C17 | C20 | 125.2° | 120.0° |
| O18 | C19 | H19B | 109.5° | 109.5° |
| O18 | C19 | H19A | 109.5° | 109.5° |
| O18 | C19 | H19C | 109.5° | 109.5° |
| C17 | C20 | C21 | 119.9° | 120.0° |
| C17 | C20 | H20 | 120.1° | 120.0° |
| C20 | C21 | C13 | 120.8° | 120.0° |
| C21 | C20 | H20 | 120.1° | 120.0° |
| C20 | C21 | H21 | 119.6° | 120.0° |
| N12 | C22 | C23 | 112.6° | 120.0° |
| N12 | C22 | O25 | 121.9° | 119.9° |
| C22 | C23 | CL24 | 113.3° | 109.5° |
| C23 | C22 | O25 | 125.4° | 120.0° |
| C22 | C23 | H23B | 108.5° | 109.4° |
| C22 | C23 | H23A | 108.5° | 109.5° |
| CL24 | C23 | H23B | 108.5° | 109.5° |
| CL24 | C23 | H23A | 108.5° | 109.5° |
| C11 | C26 | C27 | 122.8° | 120.0° |
| C11 | C26 | C35 | 118.5° | 120.0° |
| C26 | C11 | H11 | 106.0° | 109.5° |
| C26 | C27 | C28 | 121.4° | 120.0° |
| C27 | C26 | C35 | 118.5° | 120.0° |
| C26 | C27 | H27 | 119.3° | 120.0° |
| C27 | C28 | C29 | 118.6° | 120.0° |
| C28 | C27 | H27 | 119.3° | 120.0° |
| C27 | C28 | H28 | 120.7° | 120.0° |
| C28 | C29 | S30 | 121.5° | 120.0° |
| C28 | C29 | C34 | 120.2° | 120.0° |
| C29 | C28 | H28 | 120.7° | 120.0° |
| C29 | S30 | O31 | 106.3° | 106.4° |
| C29 | S30 | N32 | 111.2° | 107.2° |
| C29 | S30 | O33 | 105.1° | 106.4° |
| S30 | C29 | C34 | 118.2° | 120.0° |
| O31 | S30 | N32 | 108.0° | 106.4° |
| O31 | S30 | O33 | 116.7° | 123.2° |
| N32 | S30 | O33 | 109.5° | 106.4° |
| S30 | N32 | H32B | 109.5° | 120.0° |
| S30 | N32 | H32A | 109.5° | 120.0° |
| C29 | C34 | C35 | 120.3° | 120.0° |
| C29 | C34 | H34 | 119.8° | 120.0° |
| C34 | C35 | C26 | 121.0° | 120.0° |
| C35 | C34 | H34 | 119.9° | 120.0° |
| C34 | C35 | H35 | 119.5° | 120.0° |
| C5 | C10 | H10 | 119.6° | 120.0° |
| C13 | C21 | H21 | 119.6° | 120.0° |
| C26 | C35 | H35 | 119.5° | 120.0° |
| H4A | C4 | H4B | 109.5° | 109.4° |
| H19B | C19 | H19A | 109.5° | 109.4° |
| H19B | C19 | H19C | 109.4° | 109.4° |
| H19A | C19 | H19C | 109.5° | 109.5° |
| H23B | C23 | H23A | 109.4° | 109.4° |
| H32B | N32 | H32A | 109.5° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | N3 | C11 | 174.5° | 179.8° |
| O1 | C2 | N3 | C4 | 3.6° | 0.2° |
| O1 | C2 | C11 | N12 | 18.2° | 0.2° |
| O1 | C2 | C11 | C26 | 110.4° | 120.2° |
| O1 | C2 | C11 | H11 | 133.5° | 119.8° |
| O1 | C2 | N3 | H3 | 176.4° | 179.8° |
| C2 | N3 | C4 | H3 | 180.0° | 180.0° |
| C2 | N3 | C4 | C5 | 80.7° | 180.0° |
| N3 | C2 | C11 | N12 | 156.2° | 180.0° |
| N3 | C2 | C11 | C26 | 75.1° | 60.0° |
| C2 | N3 | C4 | H4A | 157.7° | 60.0° |
| C2 | N3 | C4 | H4B | 40.9° | 60.0° |
| N3 | C2 | C11 | H11 | 41.0° | 60.0° |
| N3 | C4 | C5 | H4A | 121.6° | 120.0° |
| N3 | C4 | C5 | H4B | 121.6° | 120.0° |
| N3 | C4 | C5 | C6 | 153.7° | 90.0° |
| C4 | N3 | C2 | C11 | 170.9° | 180.0° |
| N3 | C4 | C5 | C10 | 8.9° | 90.3° |
| N3 | C4 | H4A | H4B | 114.8° | 120.0° |
| C4 | C5 | C6 | C10 | 163.2° | 179.8° |
| C4 | C5 | C6 | C7 | 162.1° | 180.0° |
| C4 | C5 | C10 | C9 | 161.5° | 179.8° |
| C5 | C4 | H4A | H4B | 114.8° | 120.0° |
| C4 | C5 | C6 | H6 | 17.9° | 0.0° |
| C4 | C5 | C10 | H10 | 18.5° | 0.2° |
| C5 | C4 | N3 | H3 | 99.3° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.6° | 0.0° |
| C6 | C5 | C10 | C9 | 1.1° | 0.4° |
| C6 | C5 | C4 | H4A | 32.1° | 150.0° |
| C6 | C5 | C4 | H4B | 84.7° | 30.0° |
| C5 | C6 | C7 | H7 | 179.4° | 180.0° |
| C6 | C5 | C10 | H10 | 178.9° | 180.0° |
| C6 | C7 | C8 | H7 | 180.0° | 179.9° |
| C6 | C7 | C8 | C9 | 0.1° | 0.1° |
| C7 | C6 | C5 | C10 | 1.1° | 0.2° |
| C6 | C7 | C8 | H8 | 179.9° | 179.9° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.2° |
| C8 | C7 | C6 | H6 | 179.4° | 180.0° |
| C7 | C8 | C9 | H9 | 179.9° | 180.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.9° |
| C8 | C9 | C10 | C5 | 0.7° | 0.4° |
| C9 | C8 | C7 | H7 | 179.9° | 180.0° |
| C8 | C9 | C10 | H10 | 179.4° | 180.0° |
| C9 | C10 | C5 | H10 | 180.0° | 179.6° |
| C10 | C9 | C8 | H8 | 179.9° | 179.9° |
| C2 | C11 | N12 | C26 | 128.8° | 120.0° |
| C2 | C11 | N12 | H11 | 115.0° | 120.0° |
| C2 | C11 | N12 | C13 | 105.4° | 114.5° |
| C2 | C11 | N12 | C22 | 73.3° | 65.5° |
| C2 | C11 | C26 | H11 | 116.2° | 120.0° |
| C2 | C11 | C26 | C27 | 52.6° | 118.0° |
| C2 | C11 | C26 | C35 | 133.2° | 62.2° |
| C11 | C2 | N3 | H3 | 9.1° | 0.0° |
| C11 | N12 | C13 | C22 | 178.7° | 180.0° |
| C11 | N12 | C13 | C14 | 91.6° | 70.2° |
| C11 | N12 | C22 | C23 | 172.8° | 175.0° |
| C11 | N12 | C22 | O25 | 4.8° | 5.0° |
| N12 | C11 | C26 | H11 | 116.6° | 120.0° |
| N12 | C11 | C26 | C27 | 74.6° | 121.9° |
| C11 | N12 | C13 | C21 | 85.5° | 110.1° |
| N12 | C11 | C26 | C35 | 99.6° | 57.8° |
| N12 | C13 | C14 | C21 | 177.2° | 179.7° |
| N12 | C13 | C14 | C15 | 176.0° | 179.7° |
| N12 | C13 | C21 | C20 | 175.9° | 179.8° |
| C13 | N12 | C22 | C23 | 5.9° | 5.0° |
| C13 | N12 | C22 | O25 | 176.5° | 175.0° |
| C13 | N12 | C11 | C26 | 23.4° | 5.5° |
| C13 | N12 | C11 | H11 | 139.6° | 125.5° |
| N12 | C13 | C14 | H14 | 4.0° | 0.3° |
| N12 | C13 | C21 | H21 | 4.1° | 0.3° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | CL16 | 177.7° | 180.0° |
| C13 | C14 | C15 | C17 | 0.1° | 0.0° |
| C14 | C13 | C21 | C20 | 1.2° | 0.1° |
| C14 | C13 | N12 | C22 | 87.1° | 109.8° |
| C14 | C13 | C21 | H21 | 178.8° | 180.0° |
| C14 | C15 | CL16 | C17 | 177.7° | 179.9° |
| C14 | C15 | C17 | O18 | 174.8° | 180.0° |
| C14 | C15 | C17 | C20 | 1.2° | 0.0° |
| C15 | C14 | C13 | C21 | 1.1° | 0.0° |
| CL16 | C15 | C17 | O18 | 2.9° | 0.1° |
| CL16 | C15 | C17 | C20 | 178.9° | 180.0° |
| CL16 | C15 | C14 | H14 | 2.3° | 0.0° |
| C15 | C17 | O18 | C20 | 175.7° | 179.9° |
| C15 | C17 | O18 | C19 | 176.1° | 180.0° |
| C15 | C17 | C20 | C21 | 1.1° | 0.0° |
| C17 | C15 | C14 | H14 | 179.9° | 180.0° |
| C15 | C17 | C20 | H20 | 178.9° | 180.0° |
| O18 | C17 | C20 | C21 | 174.5° | 179.9° |
| C17 | O18 | C19 | H19B | 180.0° | 60.0° |
| C17 | O18 | C19 | H19A | 60.0° | 60.0° |
| C17 | O18 | C19 | H19C | 60.0° | 180.0° |
| O18 | C17 | C20 | H20 | 5.5° | 0.0° |
| C19 | O18 | C17 | C20 | 0.3° | 0.0° |
| O18 | C19 | H19B | H19A | 120.0° | 120.0° |
| O18 | C19 | H19B | H19C | 120.0° | 120.0° |
| O18 | C19 | H19A | H19C | 120.0° | 120.0° |
| C17 | C20 | C21 | H20 | 180.0° | 179.9° |
| C17 | C20 | C21 | C13 | 0.1° | 0.1° |
| C17 | C20 | C21 | H21 | 179.9° | 180.0° |
| C20 | C21 | C13 | H21 | 180.0° | 179.9° |
| N12 | C22 | C23 | O25 | 177.5° | 180.0° |
| N12 | C22 | C23 | CL24 | 165.1° | 175.5° |
| C22 | N12 | C11 | C26 | 157.9° | 174.5° |
| C22 | N12 | C13 | C21 | 95.8° | 69.9° |
| C22 | N12 | C11 | H11 | 41.7° | 54.5° |
| N12 | C22 | C23 | H23B | 74.3° | 55.5° |
| N12 | C22 | C23 | H23A | 44.5° | 64.4° |
| C22 | C23 | CL24 | H23B | 120.6° | 120.0° |
| C22 | C23 | CL24 | H23A | 120.6° | 120.1° |
| C22 | C23 | H23B | H23A | 118.2° | 120.0° |
| CL24 | C23 | C22 | O25 | 17.4° | 4.5° |
| CL24 | C23 | H23B | H23A | 118.3° | 120.0° |
| O25 | C22 | C23 | H23B | 103.2° | 124.5° |
| O25 | C22 | C23 | H23A | 138.0° | 115.5° |
| C11 | C26 | C27 | C35 | 174.2° | 179.8° |
| C11 | C26 | C27 | C28 | 172.7° | 180.0° |
| C11 | C26 | C35 | C34 | 172.5° | 179.8° |
| C11 | C26 | C27 | H27 | 7.3° | 0.0° |
| C11 | C26 | C35 | H35 | 7.5° | 0.2° |
| C26 | C27 | C28 | H27 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 1.2° | 0.1° |
| C27 | C26 | C35 | C34 | 1.9° | 0.4° |
| C27 | C26 | C11 | H11 | 168.9° | 1.9° |
| C26 | C27 | C28 | H28 | 178.8° | 180.0° |
| C27 | C26 | C35 | H35 | 178.1° | 180.0° |
| C27 | C28 | C29 | H28 | 180.0° | 179.9° |
| C27 | C28 | C29 | S30 | 179.2° | 180.0° |
| C27 | C28 | C29 | C34 | 1.3° | 0.0° |
| C28 | C27 | C26 | C35 | 1.5° | 0.3° |
| C28 | C29 | S30 | C34 | 177.9° | 180.0° |
| C28 | C29 | S30 | O31 | 75.3° | 23.5° |
| C28 | C29 | S30 | N32 | 42.0° | 90.0° |
| C28 | C29 | S30 | O33 | 160.4° | 156.4° |
| C28 | C29 | C34 | C35 | 1.8° | 0.2° |
| C29 | C28 | C27 | H27 | 178.8° | 179.9° |
| C28 | C29 | C34 | H34 | 178.2° | 180.0° |
| C29 | S30 | O31 | N32 | 119.4° | 114.1° |
| C29 | S30 | O31 | O33 | 116.7° | 122.9° |
| C29 | S30 | N32 | O33 | 115.7° | 113.5° |
| S30 | C29 | C34 | C35 | 179.7° | 179.9° |
| S30 | C29 | C28 | H28 | 0.8° | 0.1° |
| C29 | S30 | N32 | H32B | 180.0° | 0.0° |
| C29 | S30 | N32 | H32A | 60.0° | 180.0° |
| S30 | C29 | C34 | H34 | 0.3° | 0.0° |
| O31 | S30 | N32 | O33 | 128.1° | 133.0° |
| O31 | S30 | C29 | C34 | 106.8° | 156.5° |
| O31 | S30 | N32 | H32B | 63.8° | 113.5° |
| O31 | S30 | N32 | H32A | 176.2° | 66.5° |
| N32 | S30 | C29 | C34 | 135.9° | 90.0° |
| S30 | N32 | H32B | H32A | 120.0° | 180.0° |
| O33 | S30 | C29 | C34 | 17.5° | 23.5° |
| O33 | S30 | N32 | H32B | 64.3° | 113.5° |
| O33 | S30 | N32 | H32A | 55.7° | 66.5° |
| C29 | C34 | C35 | H34 | 180.0° | 179.9° |
| C29 | C34 | C35 | C26 | 2.1° | 0.4° |
| C34 | C29 | C28 | H28 | 178.6° | 179.9° |
| C29 | C34 | C35 | H35 | 177.9° | 180.0° |
| C34 | C35 | C26 | H35 | 180.0° | 179.6° |
| C10 | C5 | C4 | H4A | 130.5° | 29.8° |
| C10 | C5 | C4 | H4B | 112.7° | 149.7° |
| C10 | C5 | C6 | H6 | 178.9° | 179.7° |
| C5 | C10 | C9 | H9 | 179.4° | 179.7° |
| C21 | C13 | C14 | H14 | 178.9° | 180.0° |
| C13 | C21 | C20 | H20 | 179.9° | 180.0° |
| C35 | C26 | C11 | H11 | 17.0° | 177.8° |
| C35 | C26 | C27 | H27 | 178.5° | 179.7° |
| C26 | C35 | C34 | H34 | 177.9° | 179.8° |
| H4A | C4 | N3 | H3 | 22.3° | 120.1° |
| H4B | C4 | N3 | H3 | 139.1° | 119.9° |
| H6 | C6 | C7 | H7 | 0.6° | 0.1° |
| H7 | C7 | C8 | H8 | 0.1° | 0.0° |
| H8 | C8 | C9 | H9 | 0.1° | 0.0° |
| H9 | C9 | C10 | H10 | 0.6° | 0.1° |
| H19B | C19 | H19A | H19C | 120.0° | 119.9° |
| H20 | C20 | C21 | H21 | 0.1° | 0.1° |
| H27 | C27 | C28 | H28 | 1.3° | 0.0° |
| H34 | C34 | C35 | H35 | 2.1° | 0.1° |
