A1J82
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C22 | doub | 1.21Å | 1.22Å | |
| C25 | N24 | sing | 1.46Å | 1.47Å | |
| C22 | N24 | sing | 1.34Å | 1.35Å | |
| C22 | C21 | sing | 1.51Å | 1.51Å | |
| N24 | C18 | sing | 1.40Å | 1.41Å | |
| C21 | C19 | sing | 1.51Å | 1.51Å | |
| C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.40Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | S12 | sing | 1.76Å | 1.77Å | |
| O14 | S12 | doub | 1.42Å | 1.42Å | |
| S12 | O13 | doub | 1.42Å | 1.42Å | |
| S12 | N11 | sing | 1.66Å | 1.68Å | |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| N11 | C10 | sing | 1.39Å | 1.42Å | |
| C8 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C26 | doub | 1.39Å | 1.41Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.49Å | |
| C7 | C27 | doub | 1.40Å | 1.42Å | Aromatic |
| O29 | C6 | sing | 1.35Å | 1.35Å | Aromatic |
| O29 | C30 | sing | 1.35Å | 1.34Å | Aromatic |
| C26 | C27 | sing | 1.38Å | 1.40Å | Aromatic |
| C6 | N5 | doub | 1.31Å | 1.32Å | Aromatic |
| C31 | C30 | doub | 1.38Å | 1.39Å | Aromatic |
| C31 | N32 | sing | 1.32Å | 1.32Å | Aromatic |
| C27 | C28 | sing | 1.51Å | 1.51Å | |
| C30 | C4 | sing | 1.41Å | 1.41Å | Aromatic |
| N5 | C4 | sing | 1.35Å | 1.36Å | Aromatic |
| N32 | C2 | doub | 1.32Å | 1.33Å | Aromatic |
| C4 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C2 | C3 | sing | 1.37Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C21 | H8 | sing | 1.09Å | 1.10Å | |
| C21 | H9 | sing | 1.09Å | 1.10Å | |
| C31 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N11 | H12 | sing | 0.97Å | 1.00Å | |
| C20 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å | |
| C25 | H15 | sing | 1.09Å | 1.10Å | |
| C25 | H16 | sing | 1.09Å | 1.10Å | |
| C26 | H17 | sing | 1.08Å | 1.08Å | |
| C28 | H18 | sing | 1.09Å | 1.10Å | |
| C28 | H19 | sing | 1.09Å | 1.10Å | |
| C28 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C22 | N24 | 127.8° | 126.4° |
| O23 | C22 | C21 | 125.0° | 126.4° |
| C25 | N24 | C22 | 123.9° | 123.9° |
| C25 | N24 | C18 | 124.5° | 123.9° |
| N24 | C25 | H14 | 109.5° | 109.4° |
| N24 | C25 | H15 | 109.5° | 109.5° |
| N24 | C25 | H16 | 109.5° | 109.5° |
| N24 | C22 | C21 | 107.2° | 107.2° |
| C22 | N24 | C18 | 111.5° | 112.2° |
| C22 | C21 | C19 | 104.8° | 104.1° |
| C22 | C21 | H8 | 110.6° | 110.5° |
| C22 | C21 | H9 | 110.6° | 110.7° |
| N24 | C18 | C19 | 110.2° | 110.3° |
| N24 | C18 | C17 | 132.0° | 130.8° |
| C21 | C19 | C18 | 106.1° | 106.3° |
| C21 | C19 | C20 | 132.2° | 132.9° |
| C19 | C21 | H8 | 110.6° | 110.5° |
| C19 | C21 | H9 | 110.6° | 110.5° |
| C19 | C18 | C17 | 117.7° | 118.9° |
| C18 | C19 | C20 | 121.7° | 120.8° |
| C18 | C17 | C16 | 120.4° | 120.1° |
| C18 | C17 | H7 | 119.8° | 119.9° |
| C19 | C20 | C15 | 120.0° | 119.9° |
| C19 | C20 | H13 | 120.0° | 120.1° |
| C17 | C16 | C15 | 121.3° | 120.4° |
| C17 | C16 | H6 | 119.3° | 119.7° |
| C16 | C17 | H7 | 119.8° | 120.0° |
| C20 | C15 | C16 | 118.8° | 119.8° |
| C20 | C15 | S12 | 122.2° | 120.1° |
| C15 | C20 | H13 | 120.0° | 120.0° |
| C16 | C15 | S12 | 119.0° | 120.1° |
| C15 | C16 | H6 | 119.4° | 119.9° |
| C15 | S12 | O14 | 104.1° | 106.4° |
| C15 | S12 | O13 | 109.9° | 106.4° |
| C15 | S12 | N11 | 108.7° | 107.2° |
| O14 | S12 | O13 | 121.3° | 123.1° |
| O14 | S12 | N11 | 105.7° | 106.4° |
| O13 | S12 | N11 | 106.6° | 106.4° |
| S12 | N11 | C10 | 126.6° | 120.0° |
| S12 | N11 | H12 | 105.0° | 120.0° |
| C8 | C9 | C10 | 120.9° | 120.1° |
| C9 | C8 | C7 | 122.3° | 119.9° |
| C9 | C8 | H5 | 118.9° | 120.0° |
| C8 | C9 | H11 | 119.6° | 119.9° |
| C9 | C10 | N11 | 123.9° | 119.9° |
| C9 | C10 | C26 | 117.6° | 120.1° |
| C10 | C9 | H11 | 119.6° | 120.0° |
| N11 | C10 | C26 | 118.5° | 120.0° |
| C10 | N11 | H12 | 105.0° | 120.0° |
| C8 | C7 | C6 | 116.3° | 120.0° |
| C8 | C7 | C27 | 117.5° | 119.8° |
| C7 | C8 | H5 | 118.9° | 120.0° |
| C10 | C26 | C27 | 122.1° | 120.1° |
| C10 | C26 | H17 | 118.9° | 120.0° |
| C6 | C7 | C27 | 126.1° | 120.1° |
| C7 | C6 | O29 | 121.7° | 124.9° |
| C7 | C6 | N5 | 129.8° | 125.0° |
| C7 | C27 | C26 | 119.6° | 119.9° |
| C7 | C27 | C28 | 122.6° | 120.0° |
| C6 | O29 | C30 | 109.8° | 108.1° |
| O29 | C6 | N5 | 108.5° | 110.0° |
| O29 | C30 | C31 | 134.5° | 134.8° |
| O29 | C30 | C4 | 105.9° | 106.3° |
| C26 | C27 | C28 | 117.8° | 120.1° |
| C27 | C26 | H17 | 119.0° | 119.9° |
| C6 | N5 | C4 | 109.4° | 108.8° |
| C30 | C31 | N32 | 120.0° | 120.3° |
| C31 | C30 | C4 | 119.6° | 118.9° |
| C30 | C31 | H10 | 120.0° | 119.8° |
| C31 | N32 | C2 | 123.0° | 122.3° |
| N32 | C31 | H10 | 120.0° | 119.9° |
| C27 | C28 | H18 | 109.5° | 109.5° |
| C27 | C28 | H19 | 109.5° | 109.5° |
| C27 | C28 | H20 | 109.5° | 109.5° |
| C30 | C4 | N5 | 106.4° | 106.8° |
| C30 | C4 | C3 | 117.6° | 118.3° |
| N5 | C4 | C3 | 136.0° | 134.9° |
| N32 | C2 | C3 | 120.8° | 121.4° |
| N32 | C2 | C1 | 117.8° | 119.3° |
| C4 | C3 | C2 | 119.0° | 118.8° |
| C4 | C3 | H4 | 120.5° | 120.6° |
| C3 | C2 | C1 | 121.4° | 119.3° |
| C2 | C3 | H4 | 120.5° | 120.6° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H8 | C21 | H9 | 109.5° | 110.4° |
| H14 | C25 | H15 | 109.5° | 109.5° |
| H14 | C25 | H16 | 109.4° | 109.4° |
| H15 | C25 | H16 | 109.5° | 109.5° |
| H18 | C28 | H19 | 109.4° | 109.4° |
| H18 | C28 | H20 | 109.5° | 109.4° |
| H19 | C28 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C22 | N24 | C25 | 1.9° | 0.5° |
| O23 | C22 | N24 | C21 | 178.8° | 179.6° |
| O23 | C22 | N24 | C18 | 179.1° | 179.9° |
| O23 | C22 | C21 | C19 | 178.0° | 179.8° |
| O23 | C22 | C21 | H8 | 62.7° | 61.2° |
| O23 | C22 | C21 | H9 | 58.8° | 61.4° |
| C25 | N24 | C22 | C18 | 177.2° | 179.5° |
| C25 | N24 | C22 | C21 | 179.4° | 180.0° |
| C25 | N24 | C18 | C19 | 177.4° | 180.0° |
| C25 | N24 | C18 | C17 | 0.0° | 0.4° |
| N24 | C25 | H14 | H15 | 120.0° | 120.0° |
| N24 | C25 | H14 | H16 | 120.0° | 119.9° |
| N24 | C25 | H15 | H16 | 120.0° | 120.0° |
| N24 | C22 | C21 | C19 | 3.1° | 0.2° |
| C22 | N24 | C18 | C19 | 0.2° | 0.5° |
| C22 | N24 | C18 | C17 | 177.2° | 179.8° |
| N24 | C22 | C21 | H8 | 116.1° | 118.4° |
| N24 | C22 | C21 | H9 | 122.4° | 119.0° |
| C22 | N24 | C25 | H14 | 180.0° | 0.1° |
| C22 | N24 | C25 | H15 | 60.0° | 119.9° |
| C22 | N24 | C25 | H16 | 60.0° | 120.0° |
| C21 | C22 | N24 | C18 | 2.1° | 0.5° |
| C22 | C21 | C19 | H8 | 119.3° | 118.6° |
| C22 | C21 | C19 | H9 | 119.3° | 118.9° |
| C22 | C21 | C19 | C18 | 3.0° | 0.1° |
| C22 | C21 | C19 | C20 | 178.0° | 179.6° |
| C22 | C21 | H8 | H9 | 122.2° | 122.8° |
| N24 | C18 | C19 | C21 | 1.9° | 0.3° |
| N24 | C18 | C19 | C17 | 177.8° | 179.7° |
| N24 | C18 | C19 | C20 | 179.0° | 180.0° |
| N24 | C18 | C17 | C16 | 178.2° | 179.7° |
| N24 | C18 | C17 | H7 | 1.8° | 0.4° |
| C18 | N24 | C25 | H14 | 3.2° | 179.6° |
| C18 | N24 | C25 | H15 | 116.9° | 59.5° |
| C18 | N24 | C25 | H16 | 123.1° | 60.6° |
| C21 | C19 | C18 | C20 | 179.1° | 179.6° |
| C21 | C19 | C18 | C17 | 179.7° | 180.0° |
| C21 | C19 | C20 | C15 | 179.8° | 179.9° |
| C19 | C21 | H8 | H9 | 122.1° | 122.5° |
| C21 | C19 | C20 | H13 | 0.2° | 0.5° |
| C19 | C18 | C17 | C16 | 1.0° | 0.1° |
| C18 | C19 | C20 | C15 | 1.0° | 0.6° |
| C19 | C18 | C17 | H7 | 179.0° | 180.0° |
| C18 | C19 | C21 | H8 | 116.3° | 118.7° |
| C18 | C19 | C21 | H9 | 122.3° | 118.8° |
| C18 | C19 | C20 | H13 | 179.0° | 180.0° |
| C17 | C18 | C19 | C20 | 1.2° | 0.3° |
| C18 | C17 | C16 | H7 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.5° | 0.1° |
| C18 | C17 | C16 | H6 | 179.5° | 180.0° |
| C19 | C20 | C15 | H13 | 180.0° | 179.4° |
| C19 | C20 | C15 | C16 | 0.4° | 0.6° |
| C19 | C20 | C15 | S12 | 179.6° | 179.7° |
| C20 | C19 | C21 | H8 | 62.7° | 61.7° |
| C20 | C19 | C21 | H9 | 58.8° | 60.8° |
| C17 | C16 | C15 | C20 | 0.2° | 0.3° |
| C17 | C16 | C15 | H6 | 180.0° | 180.0° |
| C17 | C16 | C15 | S12 | 179.8° | 180.0° |
| C20 | C15 | C16 | S12 | 180.0° | 179.7° |
| C20 | C15 | S12 | O14 | 141.7° | 23.9° |
| C20 | C15 | S12 | O13 | 10.4° | 156.8° |
| C20 | C15 | S12 | N11 | 106.0° | 89.7° |
| C20 | C15 | C16 | H6 | 179.8° | 179.7° |
| C16 | C15 | S12 | O14 | 38.3° | 156.5° |
| C16 | C15 | S12 | O13 | 169.6° | 23.6° |
| C16 | C15 | S12 | N11 | 74.0° | 90.0° |
| C15 | C16 | C17 | H7 | 179.5° | 180.0° |
| C16 | C15 | C20 | H13 | 179.6° | 180.0° |
| C15 | S12 | O14 | O13 | 124.3° | 123.0° |
| C15 | S12 | O14 | N11 | 114.5° | 114.1° |
| C15 | S12 | O13 | N11 | 117.6° | 114.1° |
| C15 | S12 | N11 | C10 | 62.3° | 65.0° |
| S12 | C15 | C16 | H6 | 0.2° | 0.0° |
| C15 | S12 | N11 | H12 | 60.0° | 115.0° |
| S12 | C15 | C20 | H13 | 0.4° | 0.3° |
| O14 | S12 | O13 | N11 | 120.8° | 122.9° |
| O14 | S12 | N11 | C10 | 173.5° | 48.6° |
| O14 | S12 | N11 | H12 | 51.3° | 131.5° |
| O13 | S12 | N11 | C10 | 56.2° | 178.6° |
| O13 | S12 | N11 | H12 | 178.4° | 1.4° |
| S12 | N11 | C10 | C9 | 5.3° | 45.0° |
| S12 | N11 | C10 | H12 | 122.3° | 180.0° |
| S12 | N11 | C10 | C26 | 173.2° | 134.7° |
| C8 | C9 | C10 | H11 | 180.0° | 179.9° |
| C8 | C9 | C10 | N11 | 179.2° | 180.0° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C8 | C9 | C10 | C26 | 0.7° | 0.4° |
| C9 | C8 | C7 | C6 | 179.6° | 180.0° |
| C9 | C8 | C7 | C27 | 1.4° | 0.3° |
| C9 | C10 | N11 | C26 | 178.4° | 179.6° |
| C10 | C9 | C8 | C7 | 1.2° | 0.1° |
| C9 | C10 | C26 | C27 | 0.5° | 0.4° |
| C10 | C9 | C8 | H5 | 178.8° | 179.9° |
| C9 | C10 | N11 | H12 | 127.6° | 135.1° |
| C9 | C10 | C26 | H17 | 179.5° | 179.9° |
| N11 | C10 | C26 | C27 | 179.0° | 180.0° |
| N11 | C10 | C9 | H11 | 0.9° | 0.1° |
| N11 | C10 | C26 | H17 | 1.0° | 0.3° |
| C8 | C7 | C6 | C27 | 178.0° | 179.7° |
| C8 | C7 | C6 | O29 | 21.0° | 133.5° |
| C8 | C7 | C27 | C26 | 1.1° | 0.3° |
| C8 | C7 | C6 | N5 | 159.9° | 46.6° |
| C8 | C7 | C27 | C28 | 179.1° | 179.7° |
| C7 | C8 | C9 | H11 | 178.8° | 179.9° |
| C10 | C26 | C27 | C7 | 0.7° | 0.0° |
| C10 | C26 | C27 | H17 | 180.0° | 179.7° |
| C10 | C26 | C27 | C28 | 179.5° | 180.0° |
| C26 | C10 | C9 | H11 | 179.3° | 179.7° |
| C26 | C10 | N11 | H12 | 50.9° | 45.3° |
| C7 | C6 | O29 | N5 | 179.3° | 180.0° |
| C7 | C6 | O29 | C30 | 178.8° | 180.0° |
| C6 | C7 | C27 | C26 | 179.1° | 180.0° |
| C6 | C7 | C27 | C28 | 1.1° | 0.0° |
| C7 | C6 | N5 | C4 | 178.8° | 179.9° |
| C6 | C7 | C8 | H5 | 0.4° | 0.1° |
| C27 | C7 | C6 | O29 | 157.0° | 46.9° |
| C7 | C27 | C26 | C28 | 179.8° | 180.0° |
| C27 | C7 | C6 | N5 | 22.1° | 133.1° |
| C27 | C7 | C8 | H5 | 178.6° | 179.8° |
| C7 | C27 | C26 | H17 | 179.3° | 179.7° |
| C7 | C27 | C28 | H18 | 89.9° | 84.6° |
| C7 | C27 | C28 | H19 | 150.2° | 155.5° |
| C7 | C27 | C28 | H20 | 30.1° | 35.4° |
| C6 | O29 | C30 | C31 | 179.7° | 180.0° |
| C6 | O29 | C30 | C4 | 0.3° | 0.1° |
| O29 | C6 | N5 | C4 | 0.4° | 0.0° |
| C30 | O29 | C6 | N5 | 0.4° | 0.0° |
| O29 | C30 | C31 | C4 | 180.0° | 179.9° |
| O29 | C30 | C31 | N32 | 179.5° | 179.7° |
| O29 | C30 | C4 | N5 | 0.1° | 0.1° |
| O29 | C30 | C4 | C3 | 179.9° | 180.0° |
| O29 | C30 | C31 | H10 | 0.5° | 0.1° |
| C26 | C27 | C28 | H18 | 89.9° | 95.4° |
| C26 | C27 | C28 | H19 | 30.1° | 24.5° |
| C26 | C27 | C28 | H20 | 150.1° | 144.6° |
| C6 | N5 | C4 | C30 | 0.2° | 0.1° |
| C6 | N5 | C4 | C3 | 179.8° | 180.0° |
| C30 | C31 | N32 | H10 | 180.0° | 179.8° |
| C31 | C30 | C4 | N5 | 179.9° | 180.0° |
| C30 | C31 | N32 | C2 | 0.6° | 0.5° |
| C31 | C30 | C4 | C3 | 0.1° | 0.1° |
| N32 | C31 | C30 | C4 | 0.4° | 0.2° |
| C31 | N32 | C2 | C3 | 0.2° | 0.6° |
| C31 | N32 | C2 | C1 | 179.5° | 179.7° |
| C28 | C27 | C26 | H17 | 0.5° | 0.3° |
| C27 | C28 | H18 | H19 | 120.0° | 120.0° |
| C27 | C28 | H18 | H20 | 120.0° | 120.0° |
| C27 | C28 | H19 | H20 | 120.0° | 120.1° |
| C30 | C4 | N5 | C3 | 179.9° | 179.9° |
| C30 | C4 | C3 | C2 | 0.4° | 0.0° |
| C30 | C4 | C3 | H4 | 179.6° | 179.9° |
| C4 | C30 | C31 | H10 | 179.6° | 179.9° |
| N5 | C4 | C3 | C2 | 179.5° | 179.9° |
| N5 | C4 | C3 | H4 | 0.5° | 0.1° |
| N32 | C2 | C3 | C4 | 0.3° | 0.3° |
| N32 | C2 | C3 | C1 | 179.7° | 179.7° |
| N32 | C2 | C1 | H1 | 0.0° | 90.3° |
| N32 | C2 | C1 | H2 | 120.0° | 29.7° |
| N32 | C2 | C1 | H3 | 120.0° | 149.8° |
| N32 | C2 | C3 | H4 | 179.7° | 179.7° |
| C2 | N32 | C31 | H10 | 179.4° | 179.7° |
| C4 | C3 | C2 | H4 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 179.7° | 90.0° |
| C3 | C2 | C1 | H2 | 59.7° | 150.0° |
| C3 | C2 | C1 | H3 | 60.3° | 29.9° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 119.9° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | C3 | H4 | 0.0° | 0.1° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H5 | C8 | C9 | H11 | 1.2° | 0.0° |
| H6 | C16 | C17 | H7 | 0.5° | 0.0° |
| H14 | C25 | H15 | H16 | 120.0° | 119.9° |
| H18 | C28 | H19 | H20 | 120.0° | 119.9° |
