A1JZP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O25 | C13 | doub | 1.22Å | 1.22Å | |
| O29 | N24 | sing | 1.42Å | 1.41Å | |
| C13 | N24 | sing | 1.35Å | 1.36Å | |
| C13 | C9 | sing | 1.48Å | 1.47Å | |
| C9 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C8 | C12 | sing | 1.39Å | 1.38Å | Aromatic |
| C19 | C17 | sing | 1.53Å | 1.53Å | |
| C19 | O28 | sing | 1.43Å | 1.45Å | |
| C4 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C22 | sing | 1.53Å | 1.52Å | |
| O28 | C18 | sing | 1.43Å | 1.43Å | |
| C18 | C16 | sing | 1.53Å | 1.52Å | |
| C12 | O27 | sing | 1.36Å | 1.39Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| O27 | C20 | sing | 1.43Å | 1.43Å | |
| C11 | C15 | sing | 1.50Å | 1.48Å | |
| C22 | C16 | sing | 1.53Å | 1.53Å | |
| C22 | C14 | sing | 1.51Å | 1.51Å | |
| O26 | C14 | doub | 1.21Å | 1.23Å | |
| C14 | N23 | sing | 1.35Å | 1.40Å | |
| N23 | C15 | sing | 1.46Å | 1.45Å | |
| N23 | C21 | sing | 1.46Å | 1.46Å | |
| C20 | C21 | sing | 1.54Å | 1.52Å | |
| C21 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C3 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C19 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H13 | sing | 1.09Å | 1.10Å | |
| C21 | H14 | sing | 1.09Å | 1.10Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C4 | H16 | sing | 1.08Å | 1.08Å | |
| C5 | H17 | sing | 1.08Å | 1.08Å | |
| C6 | H18 | sing | 1.08Å | 1.08Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C17 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å | |
| C18 | H22 | sing | 1.09Å | 1.10Å | |
| N24 | H23 | sing | 0.97Å | 1.00Å | |
| O29 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O25 | C13 | N24 | 124.5° | 120.0° |
| O25 | C13 | C9 | 121.6° | 120.0° |
| O29 | N24 | C13 | 113.7° | 120.0° |
| O29 | N24 | H23 | 123.1° | 120.0° |
| N24 | O29 | H24 | 109.5° | 113.9° |
| N24 | C13 | C9 | 113.9° | 120.0° |
| C13 | N24 | H23 | 123.1° | 120.0° |
| C13 | C9 | C8 | 119.1° | 120.1° |
| C13 | C9 | C4 | 119.5° | 120.2° |
| C8 | C9 | C4 | 121.4° | 119.8° |
| C9 | C8 | C12 | 119.0° | 120.5° |
| C9 | C8 | H5 | 120.5° | 119.7° |
| C9 | C4 | C7 | 119.2° | 119.5° |
| C9 | C4 | H16 | 120.4° | 120.3° |
| C8 | C12 | O27 | 115.5° | 116.5° |
| C8 | C12 | C11 | 120.3° | 118.9° |
| C12 | C8 | H5 | 120.5° | 119.8° |
| C17 | C19 | O28 | 113.8° | 109.4° |
| C19 | C17 | C22 | 111.6° | 109.2° |
| C17 | C19 | H10 | 108.4° | 109.4° |
| C17 | C19 | H11 | 108.4° | 109.5° |
| C19 | C17 | H19 | 109.0° | 109.6° |
| C19 | C17 | H20 | 108.9° | 109.5° |
| C19 | O28 | C18 | 114.0° | 114.1° |
| O28 | C19 | H10 | 108.4° | 109.5° |
| O28 | C19 | H11 | 108.4° | 109.4° |
| C4 | C7 | C11 | 120.3° | 120.6° |
| C4 | C7 | H4 | 119.9° | 119.7° |
| C7 | C4 | H16 | 120.4° | 120.2° |
| C17 | C22 | C16 | 112.3° | 109.0° |
| C17 | C22 | C14 | 110.9° | 109.5° |
| C17 | C22 | H15 | 108.5° | 109.6° |
| C22 | C17 | H19 | 108.9° | 109.5° |
| C22 | C17 | H20 | 109.0° | 109.5° |
| O28 | C18 | C16 | 108.9° | 109.4° |
| O28 | C18 | H21 | 109.6° | 109.5° |
| O28 | C18 | H22 | 109.6° | 109.5° |
| C18 | C16 | C22 | 113.1° | 109.3° |
| C18 | C16 | H8 | 108.6° | 109.6° |
| C18 | C16 | H9 | 108.5° | 109.5° |
| C16 | C18 | H21 | 109.6° | 109.5° |
| C16 | C18 | H22 | 109.6° | 109.4° |
| O27 | C12 | C11 | 124.1° | 124.6° |
| C12 | O27 | C20 | 110.9° | 119.9° |
| C12 | C11 | C7 | 119.8° | 120.6° |
| C12 | C11 | C15 | 123.7° | 120.4° |
| C7 | C11 | C15 | 116.5° | 119.0° |
| C11 | C7 | H4 | 119.8° | 119.7° |
| O27 | C20 | C21 | 109.2° | 108.7° |
| O27 | C20 | H12 | 109.5° | 109.6° |
| O27 | C20 | H13 | 109.5° | 109.7° |
| C11 | C15 | N23 | 115.3° | 109.8° |
| C11 | C15 | H6 | 108.0° | 109.4° |
| C11 | C15 | H7 | 108.0° | 109.4° |
| C16 | C22 | C14 | 108.4° | 109.6° |
| C22 | C16 | H8 | 108.5° | 109.5° |
| C22 | C16 | H9 | 108.6° | 109.5° |
| C16 | C22 | H15 | 108.3° | 109.6° |
| C22 | C14 | O26 | 119.4° | 120.0° |
| C22 | C14 | N23 | 118.0° | 120.1° |
| C14 | C22 | H15 | 108.5° | 109.5° |
| O26 | C14 | N23 | 122.6° | 120.0° |
| C14 | N23 | C15 | 116.6° | 121.1° |
| C14 | N23 | C21 | 125.7° | 121.1° |
| C15 | N23 | C21 | 117.2° | 117.9° |
| N23 | C15 | H6 | 108.0° | 109.4° |
| N23 | C15 | H7 | 108.0° | 109.4° |
| N23 | C21 | C20 | 109.3° | 107.0° |
| N23 | C21 | C10 | 115.5° | 110.0° |
| N23 | C21 | H14 | 107.4° | 110.0° |
| C20 | C21 | C10 | 110.6° | 109.9° |
| C21 | C20 | H12 | 109.5° | 109.7° |
| C21 | C20 | H13 | 109.5° | 109.6° |
| C20 | C21 | H14 | 106.6° | 109.9° |
| C21 | C10 | C6 | 119.0° | 120.0° |
| C21 | C10 | C5 | 122.9° | 120.0° |
| C10 | C21 | H14 | 106.9° | 110.0° |
| C6 | C10 | C5 | 118.1° | 120.0° |
| C10 | C6 | C3 | 121.1° | 120.0° |
| C10 | C6 | H18 | 119.4° | 120.0° |
| C10 | C5 | C2 | 121.5° | 120.0° |
| C10 | C5 | H17 | 119.3° | 120.0° |
| C6 | C3 | C1 | 120.0° | 120.0° |
| C6 | C3 | H3 | 120.0° | 120.0° |
| C3 | C6 | H18 | 119.5° | 120.0° |
| C5 | C2 | C1 | 119.6° | 120.0° |
| C5 | C2 | H2 | 120.2° | 119.9° |
| C2 | C5 | H17 | 119.2° | 120.0° |
| C3 | C1 | C2 | 119.8° | 120.0° |
| C3 | C1 | H1 | 120.1° | 120.0° |
| C1 | C3 | H3 | 120.0° | 120.0° |
| C2 | C1 | H1 | 120.1° | 120.0° |
| C1 | C2 | H2 | 120.2° | 120.1° |
| H6 | C15 | H7 | 109.5° | 109.4° |
| H8 | C16 | H9 | 109.5° | 109.5° |
| H10 | C19 | H11 | 109.5° | 109.5° |
| H12 | C20 | H13 | 109.5° | 109.5° |
| H19 | C17 | H20 | 109.5° | 109.6° |
| H21 | C18 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O25 | C13 | N24 | O29 | 17.4° | 0.0° |
| O25 | C13 | N24 | C9 | 179.8° | 180.0° |
| O25 | C13 | C9 | C8 | 35.8° | 0.0° |
| O25 | C13 | C9 | C4 | 144.0° | 179.2° |
| O25 | C13 | N24 | H23 | 162.6° | 180.0° |
| O29 | N24 | C13 | H23 | 180.0° | 180.0° |
| O29 | N24 | C13 | C9 | 162.4° | 180.0° |
| N24 | C13 | C9 | C8 | 144.0° | 180.0° |
| N24 | C13 | C9 | C4 | 36.2° | 0.8° |
| C13 | N24 | O29 | H24 | 7.6° | 180.0° |
| C13 | C9 | C8 | C4 | 179.8° | 179.2° |
| C13 | C9 | C8 | C12 | 179.4° | 179.7° |
| C13 | C9 | C4 | C7 | 179.7° | 179.3° |
| C13 | C9 | C8 | H5 | 0.6° | 0.3° |
| C13 | C9 | C4 | H16 | 0.3° | 0.1° |
| C9 | C13 | N24 | H23 | 17.6° | 0.0° |
| C9 | C8 | C12 | H5 | 180.0° | 179.4° |
| C8 | C9 | C4 | C7 | 0.5° | 1.5° |
| C9 | C8 | C12 | O27 | 177.8° | 178.0° |
| C9 | C8 | C12 | C11 | 1.8° | 0.5° |
| C8 | C9 | C4 | H16 | 179.5° | 179.1° |
| C4 | C9 | C8 | C12 | 0.8° | 1.1° |
| C9 | C4 | C7 | H16 | 180.0° | 179.4° |
| C9 | C4 | C7 | C11 | 1.3° | 0.3° |
| C9 | C4 | C7 | H4 | 178.7° | 179.5° |
| C4 | C9 | C8 | H5 | 179.2° | 179.5° |
| C8 | C12 | O27 | C11 | 175.8° | 178.4° |
| C8 | C12 | C11 | C7 | 2.6° | 1.7° |
| C8 | C12 | O27 | C20 | 140.0° | 150.8° |
| C8 | C12 | C11 | C15 | 179.2° | 177.0° |
| C17 | C19 | O28 | H10 | 120.7° | 119.9° |
| C17 | C19 | O28 | H11 | 120.6° | 120.0° |
| C19 | C17 | C22 | H19 | 120.3° | 119.9° |
| C19 | C17 | C22 | H20 | 120.3° | 119.8° |
| C17 | C19 | O28 | C18 | 27.4° | 61.2° |
| C19 | C17 | C22 | C16 | 51.6° | 57.0° |
| C19 | C17 | C22 | C14 | 173.0° | 176.9° |
| C17 | C19 | H10 | H11 | 118.0° | 120.1° |
| C19 | C17 | C22 | H15 | 68.0° | 63.0° |
| C19 | C17 | H19 | H20 | 119.0° | 120.1° |
| O28 | C19 | C17 | C22 | 31.8° | 57.6° |
| C19 | O28 | C18 | C16 | 66.6° | 61.1° |
| O28 | C19 | H10 | H11 | 118.0° | 120.0° |
| O28 | C19 | C17 | H19 | 88.5° | 62.3° |
| O28 | C19 | C17 | H20 | 152.1° | 177.5° |
| C19 | O28 | C18 | H21 | 173.5° | 178.8° |
| C19 | O28 | C18 | H22 | 53.3° | 58.8° |
| C4 | C7 | C11 | C12 | 2.4° | 1.3° |
| C4 | C7 | C11 | H4 | 180.0° | 179.8° |
| C4 | C7 | C11 | C15 | 179.3° | 177.4° |
| C17 | C22 | C16 | C18 | 14.0° | 57.0° |
| C17 | C22 | C16 | C14 | 122.8° | 119.9° |
| C17 | C22 | C16 | H15 | 119.7° | 120.0° |
| C17 | C22 | C14 | H15 | 119.0° | 120.2° |
| C17 | C22 | C14 | O26 | 100.7° | 85.7° |
| C17 | C22 | C14 | N23 | 81.4° | 94.3° |
| C17 | C22 | C16 | H8 | 134.5° | 63.0° |
| C17 | C22 | C16 | H9 | 106.6° | 177.0° |
| C22 | C17 | C19 | H10 | 88.8° | 177.6° |
| C22 | C17 | C19 | H11 | 152.5° | 62.3° |
| C22 | C17 | H19 | H20 | 119.0° | 120.2° |
| O28 | C18 | C16 | H21 | 119.9° | 120.0° |
| O28 | C18 | C16 | H22 | 119.9° | 119.9° |
| O28 | C18 | C16 | C22 | 43.2° | 57.6° |
| O28 | C18 | C16 | H8 | 77.4° | 62.3° |
| O28 | C18 | C16 | H9 | 163.7° | 177.6° |
| C18 | O28 | C19 | H10 | 148.1° | 178.9° |
| C18 | O28 | C19 | H11 | 93.2° | 58.8° |
| O28 | C18 | H21 | H22 | 120.3° | 120.1° |
| C18 | C16 | C22 | H8 | 120.5° | 120.0° |
| C18 | C16 | C22 | H9 | 120.5° | 119.9° |
| C18 | C16 | C22 | C14 | 136.7° | 176.9° |
| C18 | C16 | H8 | H9 | 118.3° | 120.1° |
| C18 | C16 | C22 | H15 | 105.7° | 62.9° |
| C16 | C18 | H21 | H22 | 120.3° | 120.0° |
| O27 | C12 | C11 | C7 | 178.3° | 176.7° |
| O27 | C12 | C11 | C15 | 3.5° | 4.6° |
| C12 | O27 | C20 | C21 | 97.0° | 88.2° |
| O27 | C12 | C8 | H5 | 2.2° | 2.6° |
| C12 | O27 | C20 | H12 | 23.0° | 152.0° |
| C12 | O27 | C20 | H13 | 143.0° | 31.6° |
| C12 | C11 | C7 | C15 | 178.3° | 178.7° |
| C11 | C12 | O27 | C20 | 44.1° | 30.8° |
| C12 | C11 | C15 | N23 | 32.4° | 47.9° |
| C12 | C11 | C7 | H4 | 177.6° | 178.9° |
| C11 | C12 | C8 | H5 | 178.2° | 178.9° |
| C12 | C11 | C15 | H6 | 153.2° | 168.0° |
| C12 | C11 | C15 | H7 | 88.5° | 72.1° |
| C7 | C11 | C15 | N23 | 149.3° | 133.4° |
| C7 | C11 | C15 | H6 | 28.5° | 13.3° |
| C7 | C11 | C15 | H7 | 89.8° | 106.6° |
| C11 | C7 | C4 | H16 | 178.7° | 179.8° |
| O27 | C20 | C21 | N23 | 54.6° | 58.4° |
| O27 | C20 | C21 | H12 | 120.0° | 119.8° |
| O27 | C20 | C21 | H13 | 119.9° | 119.9° |
| O27 | C20 | C21 | C10 | 177.1° | 177.8° |
| O27 | C20 | H12 | H13 | 120.1° | 120.4° |
| O27 | C20 | C21 | H14 | 61.2° | 61.0° |
| C11 | C15 | N23 | C14 | 109.0° | 90.8° |
| C11 | C15 | N23 | H6 | 120.8° | 120.0° |
| C11 | C15 | N23 | H7 | 120.9° | 120.1° |
| C11 | C15 | N23 | C21 | 78.8° | 89.3° |
| C15 | C11 | C7 | H4 | 0.7° | 2.4° |
| C11 | C15 | H6 | H7 | 117.3° | 119.8° |
| C16 | C22 | C14 | H15 | 117.4° | 120.2° |
| C16 | C22 | C14 | O26 | 22.9° | 33.9° |
| C16 | C22 | C14 | N23 | 155.0° | 146.1° |
| C22 | C16 | H8 | H9 | 118.4° | 120.1° |
| C16 | C22 | C17 | H19 | 68.7° | 63.0° |
| C16 | C22 | C17 | H20 | 171.9° | 176.8° |
| C22 | C16 | C18 | H21 | 163.1° | 177.7° |
| C22 | C16 | C18 | H22 | 76.7° | 62.3° |
| C22 | C14 | O26 | N23 | 177.8° | 180.0° |
| C22 | C14 | N23 | C15 | 175.9° | 5.1° |
| C22 | C14 | N23 | C21 | 12.7° | 175.0° |
| C14 | C22 | C16 | H8 | 102.7° | 56.9° |
| C14 | C22 | C16 | H9 | 16.2° | 63.1° |
| C14 | C22 | C17 | H19 | 52.6° | 57.0° |
| C14 | C22 | C17 | H20 | 66.7° | 63.2° |
| O26 | C14 | N23 | C15 | 6.2° | 174.9° |
| O26 | C14 | N23 | C21 | 165.2° | 5.0° |
| O26 | C14 | C22 | H15 | 140.3° | 154.1° |
| C14 | N23 | C15 | C21 | 172.1° | 179.9° |
| C14 | N23 | C21 | C20 | 151.3° | 148.5° |
| C14 | N23 | C21 | C10 | 83.2° | 92.1° |
| C14 | N23 | C15 | H6 | 11.8° | 29.3° |
| C14 | N23 | C15 | H7 | 130.1° | 149.1° |
| C14 | N23 | C21 | H14 | 35.9° | 29.2° |
| N23 | C14 | C22 | H15 | 37.6° | 25.9° |
| C15 | N23 | C21 | C20 | 37.4° | 31.6° |
| C15 | N23 | C21 | C10 | 88.1° | 87.8° |
| N23 | C15 | H6 | H7 | 117.4° | 119.8° |
| C15 | N23 | C21 | H14 | 152.7° | 150.9° |
| N23 | C21 | C20 | C10 | 128.3° | 119.4° |
| N23 | C21 | C20 | H14 | 115.8° | 119.4° |
| N23 | C21 | C10 | H14 | 119.4° | 121.3° |
| N23 | C21 | C10 | C6 | 175.7° | 142.5° |
| N23 | C21 | C10 | C5 | 5.5° | 37.1° |
| C21 | N23 | C15 | H6 | 160.3° | 150.7° |
| C21 | N23 | C15 | H7 | 42.0° | 30.8° |
| N23 | C21 | C20 | H12 | 65.3° | 178.2° |
| N23 | C21 | C20 | H13 | 174.6° | 61.5° |
| C20 | C21 | C10 | H14 | 115.7° | 121.1° |
| C20 | C21 | C10 | C6 | 50.8° | 100.0° |
| C20 | C21 | C10 | C5 | 130.4° | 80.4° |
| C21 | C20 | H12 | H13 | 120.1° | 120.3° |
| C21 | C10 | C6 | C5 | 178.9° | 179.6° |
| C21 | C10 | C6 | C3 | 180.0° | 180.0° |
| C21 | C10 | C5 | C2 | 179.2° | 179.9° |
| C10 | C21 | C20 | H12 | 63.0° | 62.4° |
| C10 | C21 | C20 | H13 | 57.1° | 57.9° |
| C21 | C10 | C5 | H17 | 0.8° | 0.4° |
| C21 | C10 | C6 | H18 | 0.0° | 0.4° |
| C10 | C6 | C3 | H18 | 180.0° | 179.6° |
| C6 | C10 | C5 | C2 | 0.4° | 0.4° |
| C10 | C6 | C3 | C1 | 1.0° | 0.1° |
| C10 | C6 | C3 | H3 | 179.0° | 179.9° |
| C6 | C10 | C21 | H14 | 64.9° | 21.1° |
| C6 | C10 | C5 | H17 | 179.6° | 180.0° |
| C5 | C10 | C6 | C3 | 1.2° | 0.4° |
| C10 | C5 | C2 | H17 | 180.0° | 179.6° |
| C10 | C5 | C2 | C1 | 0.5° | 0.0° |
| C10 | C5 | C2 | H2 | 179.5° | 180.0° |
| C5 | C10 | C21 | H14 | 113.9° | 158.4° |
| C5 | C10 | C6 | H18 | 178.8° | 180.0° |
| C6 | C3 | C1 | H3 | 180.0° | 180.0° |
| C6 | C3 | C1 | C2 | 0.1° | 0.3° |
| C6 | C3 | C1 | H1 | 179.9° | 180.0° |
| C5 | C2 | C1 | C3 | 0.7° | 0.3° |
| C5 | C2 | C1 | H2 | 180.0° | 180.0° |
| C5 | C2 | C1 | H1 | 179.3° | 180.0° |
| C3 | C1 | C2 | H1 | 180.0° | 179.7° |
| C3 | C1 | C2 | H2 | 179.3° | 179.7° |
| C1 | C3 | C6 | H18 | 179.0° | 179.7° |
| C2 | C1 | C3 | H3 | 179.9° | 179.7° |
| C1 | C2 | C5 | H17 | 179.5° | 179.7° |
| H1 | C1 | C2 | H2 | 0.7° | 0.0° |
| H1 | C1 | C3 | H3 | 0.0° | 0.0° |
| H2 | C2 | C5 | H17 | 0.5° | 0.3° |
| H3 | C3 | C6 | H18 | 1.0° | 0.3° |
| H4 | C7 | C4 | H16 | 1.3° | 0.0° |
| H8 | C16 | C22 | H15 | 14.8° | 177.1° |
| H8 | C16 | C18 | H21 | 42.5° | 57.7° |
| H8 | C16 | C18 | H22 | 162.7° | 177.7° |
| H9 | C16 | C22 | H15 | 133.7° | 57.0° |
| H9 | C16 | C18 | H21 | 76.4° | 62.4° |
| H9 | C16 | C18 | H22 | 43.8° | 57.7° |
| H10 | C19 | C17 | H19 | 150.9° | 57.6° |
| H10 | C19 | C17 | H20 | 31.5° | 62.6° |
| H11 | C19 | C17 | H19 | 32.1° | 177.7° |
| H11 | C19 | C17 | H20 | 87.2° | 57.5° |
| H12 | C20 | C21 | H14 | 178.8° | 58.8° |
| H13 | C20 | C21 | H14 | 58.7° | 179.1° |
| H15 | C22 | C17 | H19 | 171.7° | 177.1° |
| H15 | C22 | C17 | H20 | 52.3° | 56.9° |
| H23 | N24 | O29 | H24 | 172.5° | 0.0° |
