E36
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.43Å | |
| O1 | C6 | sing | 1.36Å | 1.39Å | |
| C2 | C3 | sing | 1.53Å | 1.57Å | |
| C3 | O4 | sing | 1.43Å | 1.42Å | |
| O4 | C5 | sing | 1.36Å | 1.37Å | |
| C5 | C6 | doub | 1.39Å | 1.50Å | Aromatic |
| C5 | C13 | sing | 1.39Å | 1.32Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.35Å | Aromatic |
| C7 | C8 | doub | 1.40Å | 1.48Å | Aromatic |
| C8 | N9 | sing | 1.36Å | 1.45Å | Aromatic |
| C8 | C12 | sing | 1.40Å | 1.32Å | Aromatic |
| N9 | C10 | doub | 1.31Å | 1.30Å | Aromatic |
| C10 | N11 | sing | 1.37Å | 1.44Å | Aromatic |
| C10 | S14 | sing | 1.76Å | 1.81Å | |
| N11 | C12 | sing | 1.39Å | 1.36Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.46Å | Aromatic |
| S14 | C15 | sing | 1.81Å | 1.85Å | |
| C15 | C16 | sing | 1.51Å | 1.57Å | |
| C16 | O17 | doub | 1.21Å | 1.30Å | |
| C16 | C18 | sing | 1.47Å | 1.53Å | |
| C18 | C19 | doub | 1.40Å | 1.47Å | Aromatic |
| C18 | C23 | sing | 1.40Å | 1.36Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.35Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.46Å | Aromatic |
| C20 | S24 | sing | 1.76Å | 1.81Å | |
| C21 | C22 | sing | 1.39Å | 1.34Å | Aromatic |
| C21 | CL26 | sing | 1.74Å | 1.71Å | |
| C22 | C23 | doub | 1.38Å | 1.45Å | Aromatic |
| S24 | O25 | doub | 1.42Å | 1.56Å | |
| S24 | O27 | doub | 1.42Å | 1.52Å | |
| S24 | N28 | sing | 1.66Å | 1.71Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| N11 | HN11 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| N28 | HN28 | sing | 0.97Å | 1.00Å | |
| N28 | HN2A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | O1 | C6 | 118.2° | 116.7° |
| O1 | C2 | C3 | 111.2° | 108.2° |
| O1 | C2 | H2 | 108.9° | 109.7° |
| O1 | C2 | H2A | 108.9° | 109.7° |
| O1 | C6 | C5 | 114.8° | 120.7° |
| O1 | C6 | C7 | 124.1° | 119.1° |
| C2 | C3 | O4 | 113.2° | 108.3° |
| C3 | C2 | H2 | 108.9° | 109.8° |
| C3 | C2 | H2A | 108.9° | 109.7° |
| C2 | C3 | H3 | 108.3° | 109.7° |
| C2 | C3 | H3A | 108.2° | 109.7° |
| C3 | O4 | C5 | 112.9° | 116.7° |
| O4 | C3 | H3 | 108.2° | 109.7° |
| O4 | C3 | H3A | 108.2° | 109.7° |
| O4 | C5 | C6 | 115.3° | 120.7° |
| O4 | C5 | C13 | 122.0° | 119.1° |
| C6 | C5 | C13 | 122.7° | 120.2° |
| C5 | C6 | C7 | 121.1° | 120.3° |
| C5 | C13 | C12 | 115.0° | 120.0° |
| C5 | C13 | H13 | 122.5° | 120.0° |
| C6 | C7 | C8 | 115.8° | 120.0° |
| C6 | C7 | H7 | 122.1° | 120.0° |
| C7 | C8 | N9 | 129.0° | 133.3° |
| C7 | C8 | C12 | 121.1° | 119.5° |
| C8 | C7 | H7 | 122.1° | 120.0° |
| N9 | C8 | C12 | 109.9° | 107.2° |
| C8 | N9 | C10 | 104.7° | 109.7° |
| C8 | C12 | N11 | 109.2° | 106.1° |
| C8 | C12 | C13 | 124.4° | 120.0° |
| N9 | C10 | N11 | 111.0° | 109.8° |
| N9 | C10 | S14 | 128.1° | 125.1° |
| N11 | C10 | S14 | 120.9° | 125.1° |
| C10 | N11 | C12 | 105.1° | 107.2° |
| C10 | N11 | HN11 | 127.5° | 126.3° |
| C10 | S14 | C15 | 96.0° | 100.0° |
| N11 | C12 | C13 | 126.4° | 133.8° |
| C12 | N11 | HN11 | 127.4° | 126.4° |
| C12 | C13 | H13 | 122.5° | 120.0° |
| S14 | C15 | C16 | 110.2° | 109.5° |
| S14 | C15 | H15 | 109.2° | 109.5° |
| S14 | C15 | H15A | 109.2° | 109.5° |
| C15 | C16 | O17 | 118.2° | 120.0° |
| C15 | C16 | C18 | 120.0° | 120.0° |
| C16 | C15 | H15 | 109.2° | 109.5° |
| C16 | C15 | H15A | 109.2° | 109.4° |
| O17 | C16 | C18 | 121.8° | 120.0° |
| C16 | C18 | C19 | 121.5° | 120.1° |
| C16 | C18 | C23 | 118.0° | 120.2° |
| C19 | C18 | C23 | 120.5° | 119.7° |
| C18 | C19 | C20 | 120.1° | 119.8° |
| C18 | C19 | H19 | 120.0° | 120.1° |
| C18 | C23 | C22 | 120.1° | 119.8° |
| C18 | C23 | H23 | 119.9° | 120.0° |
| C19 | C20 | C21 | 117.1° | 120.2° |
| C19 | C20 | S24 | 117.5° | 119.9° |
| C20 | C19 | H19 | 119.9° | 120.1° |
| C21 | C20 | S24 | 125.2° | 119.9° |
| C20 | C21 | C22 | 124.2° | 120.3° |
| C20 | C21 | CL26 | 114.4° | 119.8° |
| C20 | S24 | O25 | 100.4° | 106.4° |
| C20 | S24 | O27 | 110.8° | 106.4° |
| C20 | S24 | N28 | 104.2° | 107.2° |
| C22 | C21 | CL26 | 121.4° | 119.8° |
| C21 | C22 | C23 | 117.9° | 120.2° |
| C21 | C22 | H22 | 121.0° | 119.9° |
| C23 | C22 | H22 | 121.1° | 119.9° |
| C22 | C23 | H23 | 120.0° | 120.1° |
| O25 | S24 | O27 | 114.1° | 123.1° |
| O25 | S24 | N28 | 113.1° | 106.4° |
| O27 | S24 | N28 | 113.1° | 106.4° |
| S24 | N28 | HN28 | 109.5° | 120.0° |
| S24 | N28 | HN2A | 109.5° | 120.0° |
| H2 | C2 | H2A | 110.0° | 109.8° |
| H3 | C3 | H3A | 110.6° | 109.7° |
| H15 | C15 | H15A | 109.7° | 109.5° |
| HN28 | N28 | HN2A | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | C3 | H2 | 120.0° | 119.7° |
| O1 | C2 | C3 | H2A | 120.0° | 119.6° |
| O1 | C2 | C3 | O4 | 15.5° | 59.9° |
| C2 | O1 | C6 | C5 | 43.2° | 17.2° |
| C2 | O1 | C6 | C7 | 136.6° | 162.8° |
| O1 | C2 | H2 | H2A | 119.3° | 120.6° |
| O1 | C2 | C3 | H3 | 104.5° | 59.8° |
| O1 | C2 | C3 | H3A | 135.5° | 179.6° |
| C6 | O1 | C2 | C3 | 33.2° | 46.3° |
| O1 | C6 | C5 | O4 | 1.6° | 0.2° |
| O1 | C6 | C5 | C7 | 179.8° | 180.0° |
| O1 | C6 | C5 | C13 | 179.4° | 179.9° |
| O1 | C6 | C7 | C8 | 178.8° | 179.9° |
| C6 | O1 | C2 | H2 | 86.8° | 166.1° |
| C6 | O1 | C2 | H2A | 153.2° | 73.3° |
| O1 | C6 | C7 | H7 | 1.2° | 0.1° |
| C2 | C3 | O4 | H3 | 120.0° | 119.7° |
| C2 | C3 | O4 | H3A | 120.0° | 119.7° |
| C2 | C3 | O4 | C5 | 55.7° | 46.3° |
| C3 | C2 | H2 | H2A | 119.3° | 120.6° |
| C2 | C3 | H3 | H3A | 118.5° | 120.6° |
| C3 | O4 | C5 | C6 | 47.2° | 17.2° |
| C3 | O4 | C5 | C13 | 130.6° | 162.9° |
| O4 | C3 | C2 | H2 | 135.5° | 179.6° |
| O4 | C3 | C2 | H2A | 104.5° | 59.7° |
| O4 | C3 | H3 | H3A | 118.5° | 120.6° |
| O4 | C5 | C6 | C13 | 177.8° | 179.9° |
| O4 | C5 | C6 | C7 | 178.2° | 179.8° |
| O4 | C5 | C13 | C12 | 177.5° | 179.9° |
| C5 | O4 | C3 | H3 | 64.3° | 73.4° |
| C5 | O4 | C3 | H3A | 175.7° | 166.0° |
| O4 | C5 | C13 | H13 | 2.5° | 0.2° |
| C5 | C6 | C7 | C8 | 1.0° | 0.0° |
| C6 | C5 | C13 | C12 | 0.2° | 0.0° |
| C5 | C6 | C7 | H7 | 179.0° | 179.9° |
| C6 | C5 | C13 | H13 | 179.9° | 179.9° |
| C13 | C5 | C6 | C7 | 0.4° | 0.1° |
| C5 | C13 | C12 | C8 | 0.0° | 0.1° |
| C5 | C13 | C12 | N11 | 178.8° | 180.0° |
| C5 | C13 | C12 | H13 | 180.0° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | N9 | 178.3° | 180.0° |
| C6 | C7 | C8 | C12 | 1.1° | 0.1° |
| C7 | C8 | N9 | C12 | 179.5° | 179.9° |
| C7 | C8 | N9 | C10 | 178.9° | 179.9° |
| C7 | C8 | C12 | N11 | 179.6° | 179.9° |
| C7 | C8 | C12 | C13 | 0.6° | 0.1° |
| C8 | N9 | C10 | N11 | 1.0° | 0.0° |
| C8 | N9 | C10 | S14 | 178.8° | 179.9° |
| N9 | C8 | C12 | N11 | 0.1° | 0.0° |
| N9 | C8 | C12 | C13 | 178.9° | 180.0° |
| N9 | C8 | C7 | H7 | 1.7° | 0.0° |
| C12 | C8 | N9 | C10 | 0.6° | 0.0° |
| C8 | C12 | N11 | C10 | 0.7° | 0.0° |
| C8 | C12 | N11 | C13 | 178.9° | 179.9° |
| C12 | C8 | C7 | H7 | 178.9° | 180.0° |
| C8 | C12 | N11 | HN11 | 179.3° | 180.0° |
| C8 | C12 | C13 | H13 | 180.0° | 180.0° |
| N9 | C10 | N11 | S14 | 177.9° | 179.9° |
| N9 | C10 | N11 | C12 | 1.1° | 0.0° |
| N9 | C10 | S14 | C15 | 150.9° | 0.0° |
| N9 | C10 | N11 | HN11 | 178.9° | 180.0° |
| C10 | N11 | C12 | HN11 | 180.0° | 180.0° |
| C10 | N11 | C12 | C13 | 178.3° | 179.9° |
| N11 | C10 | S14 | C15 | 26.7° | 180.0° |
| S14 | C10 | N11 | C12 | 179.0° | 179.9° |
| C10 | S14 | C15 | C16 | 52.8° | 179.9° |
| S14 | C10 | N11 | HN11 | 1.0° | 0.0° |
| C10 | S14 | C15 | H15 | 172.8° | 60.0° |
| C10 | S14 | C15 | H15A | 67.2° | 60.0° |
| N11 | C12 | C13 | H13 | 1.2° | 0.1° |
| C13 | C12 | N11 | HN11 | 1.8° | 0.0° |
| S14 | C15 | C16 | H15 | 120.0° | 120.0° |
| S14 | C15 | C16 | H15A | 120.0° | 120.0° |
| S14 | C15 | C16 | O17 | 31.5° | 0.1° |
| S14 | C15 | C16 | C18 | 149.7° | 180.0° |
| S14 | C15 | H15 | H15A | 119.7° | 120.0° |
| C15 | C16 | O17 | C18 | 178.8° | 179.9° |
| C15 | C16 | C18 | C19 | 39.6° | 180.0° |
| C15 | C16 | C18 | C23 | 142.3° | 0.2° |
| C16 | C15 | H15 | H15A | 119.7° | 120.0° |
| O17 | C16 | C18 | C19 | 139.1° | 0.1° |
| O17 | C16 | C18 | C23 | 39.0° | 179.7° |
| O17 | C16 | C15 | H15 | 88.5° | 119.9° |
| O17 | C16 | C15 | H15A | 151.4° | 120.1° |
| C16 | C18 | C19 | C23 | 178.1° | 179.8° |
| C16 | C18 | C19 | C20 | 179.6° | 180.0° |
| C16 | C18 | C23 | C22 | 179.3° | 179.7° |
| C18 | C16 | C15 | H15 | 90.3° | 59.9° |
| C18 | C16 | C15 | H15A | 29.7° | 60.1° |
| C16 | C18 | C19 | H19 | 0.4° | 0.0° |
| C16 | C18 | C23 | H23 | 0.7° | 0.0° |
| C18 | C19 | C20 | H19 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.5° | 0.1° |
| C18 | C19 | C20 | S24 | 176.7° | 180.0° |
| C19 | C18 | C23 | C22 | 2.6° | 0.5° |
| C19 | C18 | C23 | H23 | 177.4° | 179.7° |
| C23 | C18 | C19 | C20 | 2.4° | 0.2° |
| C18 | C23 | C22 | C21 | 1.0° | 0.6° |
| C18 | C23 | C22 | H23 | 180.0° | 179.7° |
| C23 | C18 | C19 | H19 | 177.6° | 179.8° |
| C18 | C23 | C22 | H22 | 179.0° | 179.7° |
| C19 | C20 | C21 | S24 | 175.8° | 179.9° |
| C19 | C20 | C21 | C22 | 1.1° | 0.0° |
| C19 | C20 | C21 | CL26 | 179.5° | 180.0° |
| C19 | C20 | S24 | O25 | 114.5° | 131.4° |
| C19 | C20 | S24 | O27 | 124.7° | 1.5° |
| C19 | C20 | S24 | N28 | 2.8° | 115.0° |
| C20 | C21 | C22 | CL26 | 178.3° | 180.0° |
| C20 | C21 | C22 | C23 | 0.9° | 0.3° |
| C21 | C20 | S24 | O25 | 61.3° | 48.5° |
| C21 | C20 | S24 | O27 | 59.5° | 178.6° |
| C21 | C20 | S24 | N28 | 178.6° | 65.1° |
| C21 | C20 | C19 | H19 | 179.5° | 179.9° |
| C20 | C21 | C22 | H22 | 179.1° | 180.0° |
| S24 | C20 | C21 | C22 | 174.7° | 180.0° |
| S24 | C20 | C21 | CL26 | 3.7° | 0.0° |
| C20 | S24 | O25 | O27 | 118.5° | 122.9° |
| C20 | S24 | O25 | N28 | 110.5° | 114.1° |
| C20 | S24 | O27 | N28 | 116.6° | 114.1° |
| S24 | C20 | C19 | H19 | 3.3° | 0.0° |
| C20 | S24 | N28 | HN28 | 180.0° | 0.0° |
| C20 | S24 | N28 | HN2A | 60.0° | 180.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.7° |
| C21 | C22 | C23 | H23 | 179.0° | 179.7° |
| CL26 | C21 | C22 | C23 | 179.2° | 179.7° |
| CL26 | C21 | C22 | H22 | 0.8° | 0.0° |
| O25 | S24 | O27 | N28 | 131.1° | 122.9° |
| O25 | S24 | N28 | HN28 | 71.9° | 113.5° |
| O25 | S24 | N28 | HN2A | 48.1° | 66.4° |
| O27 | S24 | N28 | HN28 | 59.6° | 113.6° |
| O27 | S24 | N28 | HN2A | 179.6° | 66.5° |
| S24 | N28 | HN28 | HN2A | 120.0° | 180.0° |
| H2 | C2 | C3 | H3 | 15.5° | 59.9° |
| H2 | C2 | C3 | H3A | 104.5° | 60.7° |
| H2A | C2 | C3 | H3 | 135.5° | 179.4° |
| H2A | C2 | C3 | H3A | 15.5° | 60.0° |
| H22 | C22 | C23 | H23 | 1.0° | 0.0° |
