E27
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | N1 | sing | 1.37Å | 1.34Å | Aromatic |
| N1 | C9 | sing | 1.37Å | 1.32Å | Aromatic |
| S14 | C2 | sing | 1.76Å | 1.77Å | |
| N3 | C2 | doub | 1.31Å | 1.34Å | Aromatic |
| N3 | C4 | sing | 1.36Å | 1.32Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| C4 | C9 | sing | 1.40Å | 1.36Å | Aromatic |
| C5 | N6 | sing | 1.31Å | 1.34Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N6 | C7 | doub | 1.34Å | 1.34Å | Aromatic |
| C7 | C8 | sing | 1.42Å | 1.39Å | Aromatic |
| C7 | C10 | sing | 1.40Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.41Å | 1.38Å | Aromatic |
| C8 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.36Å | 1.39Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | C12 | doub | 1.36Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| S14 | C15 | sing | 1.81Å | 1.81Å | |
| C15 | C16 | sing | 1.51Å | 1.58Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C16 | O17 | doub | 1.21Å | 1.28Å | |
| C16 | C18 | sing | 1.47Å | 1.55Å | |
| C18 | C23 | doub | 1.40Å | 1.39Å | Aromatic |
| C18 | C19 | sing | 1.40Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.35Å | Aromatic |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | C21 | sing | 1.39Å | 1.38Å | Aromatic |
| C20 | S24 | sing | 1.76Å | 1.78Å | |
| C22 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | CL26 | sing | 1.74Å | 1.74Å | |
| C23 | C22 | sing | 1.38Å | 1.35Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| N28 | S24 | sing | 1.66Å | 1.63Å | |
| O25 | S24 | doub | 1.42Å | 1.49Å | |
| S24 | O27 | doub | 1.42Å | 1.46Å | |
| N28 | HN28 | sing | 0.97Å | 1.00Å | |
| N28 | HN2A | sing | 0.97Å | 1.00Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C9 | 105.8° | 107.3° |
| N1 | C2 | S14 | 122.8° | 125.2° |
| N1 | C2 | N3 | 110.9° | 109.6° |
| C2 | N1 | HN1 | 127.1° | 126.3° |
| N1 | C9 | C4 | 108.9° | 106.5° |
| N1 | C9 | C8 | 130.5° | 135.1° |
| C9 | N1 | HN1 | 127.1° | 126.4° |
| S14 | C2 | N3 | 126.2° | 125.2° |
| C2 | S14 | C15 | 105.3° | 100.0° |
| C2 | N3 | C4 | 106.0° | 109.5° |
| N3 | C4 | C5 | 130.4° | 133.8° |
| N3 | C4 | C9 | 108.4° | 107.0° |
| C5 | C4 | C9 | 121.1° | 119.1° |
| C4 | C5 | N6 | 117.7° | 121.3° |
| C4 | C5 | H5 | 121.1° | 119.4° |
| C4 | C9 | C8 | 120.6° | 118.4° |
| N6 | C5 | H5 | 121.2° | 119.3° |
| C5 | N6 | C7 | 122.6° | 122.3° |
| N6 | C7 | C8 | 121.1° | 120.2° |
| N6 | C7 | C10 | 119.9° | 120.9° |
| C8 | C7 | C10 | 119.0° | 119.0° |
| C7 | C8 | C9 | 116.8° | 118.7° |
| C7 | C8 | C13 | 121.4° | 119.6° |
| C7 | C10 | C11 | 120.1° | 119.9° |
| C7 | C10 | H10 | 120.0° | 120.0° |
| C9 | C8 | C13 | 121.8° | 121.7° |
| C8 | C13 | C12 | 119.2° | 119.7° |
| C8 | C13 | H13 | 120.4° | 120.1° |
| C11 | C10 | H10 | 119.9° | 120.1° |
| C10 | C11 | C12 | 120.4° | 121.0° |
| C10 | C11 | H11 | 119.8° | 119.5° |
| C12 | C11 | H11 | 119.8° | 119.5° |
| C11 | C12 | C13 | 120.0° | 120.7° |
| C11 | C12 | H12 | 120.0° | 119.6° |
| C13 | C12 | H12 | 120.0° | 119.6° |
| C12 | C13 | H13 | 120.4° | 120.1° |
| S14 | C15 | C16 | 115.8° | 109.5° |
| S14 | C15 | H15 | 107.4° | 109.4° |
| S14 | C15 | H15A | 107.4° | 109.4° |
| C16 | C15 | H15 | 107.4° | 109.5° |
| C16 | C15 | H15A | 107.4° | 109.5° |
| C15 | C16 | O17 | 123.4° | 120.0° |
| C15 | C16 | C18 | 124.7° | 120.0° |
| H15 | C15 | H15A | 111.4° | 109.5° |
| O17 | C16 | C18 | 111.9° | 120.0° |
| C16 | C18 | C23 | 120.5° | 120.2° |
| C16 | C18 | C19 | 121.7° | 120.2° |
| C23 | C18 | C19 | 117.5° | 119.7° |
| C18 | C23 | C22 | 123.1° | 119.9° |
| C18 | C23 | H23 | 118.5° | 120.1° |
| C18 | C19 | C20 | 121.4° | 119.8° |
| C18 | C19 | H19 | 119.3° | 120.0° |
| C20 | C19 | H19 | 119.3° | 120.1° |
| C19 | C20 | C21 | 119.2° | 120.2° |
| C19 | C20 | S24 | 121.9° | 119.9° |
| C21 | C20 | S24 | 118.6° | 120.0° |
| C20 | C21 | C22 | 121.8° | 120.3° |
| C20 | C21 | CL26 | 124.1° | 119.8° |
| C20 | S24 | N28 | 105.7° | 107.2° |
| C20 | S24 | O25 | 104.5° | 106.4° |
| C20 | S24 | O27 | 106.8° | 106.4° |
| C22 | C21 | CL26 | 114.1° | 119.9° |
| C21 | C22 | C23 | 116.9° | 120.1° |
| C21 | C22 | H22 | 121.6° | 119.9° |
| C23 | C22 | H22 | 121.6° | 120.0° |
| C22 | C23 | H23 | 118.4° | 120.0° |
| N28 | S24 | O25 | 109.6° | 106.4° |
| N28 | S24 | O27 | 113.2° | 106.4° |
| S24 | N28 | HN28 | 109.5° | 120.0° |
| S24 | N28 | HN2A | 109.5° | 120.0° |
| O25 | S24 | O27 | 116.1° | 123.1° |
| HN28 | N28 | HN2A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | N1 | C9 | HN1 | 180.0° | 179.7° |
| N1 | C2 | S14 | N3 | 179.7° | 180.0° |
| N1 | C2 | N3 | C4 | 0.1° | 0.0° |
| C2 | N1 | C9 | C4 | 0.0° | 0.0° |
| C2 | N1 | C9 | C8 | 179.9° | 179.9° |
| N1 | C2 | S14 | C15 | 3.1° | 180.0° |
| C9 | N1 | C2 | S14 | 179.7° | 180.0° |
| C9 | N1 | C2 | N3 | 0.0° | 0.0° |
| N1 | C9 | C4 | N3 | 0.1° | 0.1° |
| N1 | C9 | C4 | C5 | 179.9° | 180.0° |
| N1 | C9 | C4 | C8 | 179.9° | 179.9° |
| N1 | C9 | C8 | C7 | 179.9° | 179.9° |
| N1 | C9 | C8 | C13 | 0.1° | 0.1° |
| S14 | C2 | N3 | C4 | 179.8° | 180.0° |
| C2 | S14 | C15 | C16 | 74.5° | 180.0° |
| C2 | S14 | C15 | H15 | 45.6° | 60.0° |
| C2 | S14 | C15 | H15A | 165.5° | 60.0° |
| S14 | C2 | N1 | HN1 | 0.3° | 0.3° |
| C2 | N3 | C4 | C5 | 179.9° | 180.0° |
| C2 | N3 | C4 | C9 | 0.1° | 0.1° |
| N3 | C2 | S14 | C15 | 177.3° | 0.0° |
| N3 | C2 | N1 | HN1 | 180.0° | 179.6° |
| N3 | C4 | C5 | C9 | 180.0° | 179.9° |
| N3 | C4 | C5 | N6 | 180.0° | 180.0° |
| N3 | C4 | C5 | H5 | 0.0° | 0.0° |
| N3 | C4 | C9 | C8 | 180.0° | 180.0° |
| C4 | C5 | N6 | H5 | 180.0° | 179.9° |
| C4 | C5 | N6 | C7 | 0.0° | 0.0° |
| C5 | C4 | C9 | C8 | 0.0° | 0.1° |
| C9 | C4 | C5 | N6 | 0.0° | 0.1° |
| C9 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C9 | C8 | C7 | 0.1° | 0.0° |
| C4 | C9 | C8 | C13 | 180.0° | 180.0° |
| C4 | C9 | N1 | HN1 | 180.0° | 179.7° |
| C5 | N6 | C7 | C8 | 0.0° | 0.0° |
| C5 | N6 | C7 | C10 | 180.0° | 180.0° |
| H5 | C5 | N6 | C7 | 180.0° | 180.0° |
| N6 | C7 | C8 | C10 | 179.9° | 180.0° |
| N6 | C7 | C8 | C9 | 0.1° | 0.0° |
| N6 | C7 | C8 | C13 | 180.0° | 180.0° |
| N6 | C7 | C10 | C11 | 180.0° | 180.0° |
| N6 | C7 | C10 | H10 | 0.0° | 0.0° |
| C7 | C8 | C9 | C13 | 179.9° | 180.0° |
| C8 | C7 | C10 | C11 | 0.1° | 0.0° |
| C8 | C7 | C10 | H10 | 179.9° | 180.0° |
| C7 | C8 | C13 | C12 | 0.0° | 0.0° |
| C7 | C8 | C13 | H13 | 180.0° | 180.0° |
| C10 | C7 | C8 | C9 | 180.0° | 180.0° |
| C10 | C7 | C8 | C13 | 0.1° | 0.0° |
| C7 | C10 | C11 | H10 | 180.0° | 180.0° |
| C7 | C10 | C11 | C12 | 0.2° | 0.0° |
| C7 | C10 | C11 | H11 | 179.8° | 180.0° |
| C9 | C8 | C13 | C12 | 180.0° | 179.9° |
| C9 | C8 | C13 | H13 | 0.0° | 0.0° |
| C8 | C9 | N1 | HN1 | 0.1° | 0.4° |
| C8 | C13 | C12 | C11 | 0.0° | 0.1° |
| C8 | C13 | C12 | H13 | 180.0° | 179.9° |
| C8 | C13 | C12 | H12 | 179.9° | 180.0° |
| C10 | C11 | C12 | H11 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.1° | 0.1° |
| C10 | C11 | C12 | H12 | 179.9° | 180.0° |
| H10 | C10 | C11 | C12 | 179.9° | 180.0° |
| H10 | C10 | C11 | H11 | 0.2° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| H11 | C11 | C12 | C13 | 179.9° | 180.0° |
| H11 | C11 | C12 | H12 | 0.2° | 0.0° |
| H12 | C12 | C13 | H13 | 0.1° | 0.0° |
| S14 | C15 | C16 | H15 | 120.0° | 120.0° |
| S14 | C15 | C16 | H15A | 120.0° | 120.0° |
| S14 | C15 | H15 | H15A | 117.3° | 120.0° |
| S14 | C15 | C16 | O17 | 32.9° | 0.0° |
| S14 | C15 | C16 | C18 | 148.4° | 180.0° |
| C16 | C15 | H15 | H15A | 117.4° | 120.1° |
| C15 | C16 | O17 | C18 | 178.9° | 180.0° |
| C15 | C16 | C18 | C23 | 30.5° | 0.0° |
| C15 | C16 | C18 | C19 | 143.2° | 179.7° |
| H15 | C15 | C16 | O17 | 152.9° | 120.0° |
| H15 | C15 | C16 | C18 | 28.3° | 60.0° |
| H15A | C15 | C16 | O17 | 87.1° | 120.0° |
| H15A | C15 | C16 | C18 | 91.6° | 60.0° |
| O17 | C16 | C18 | C23 | 150.7° | 180.0° |
| O17 | C16 | C18 | C19 | 35.6° | 0.3° |
| C16 | C18 | C23 | C19 | 174.0° | 179.7° |
| C16 | C18 | C19 | C20 | 178.6° | 180.0° |
| C16 | C18 | C19 | H19 | 1.4° | 0.1° |
| C16 | C18 | C23 | C22 | 178.1° | 179.8° |
| C16 | C18 | C23 | H23 | 1.9° | 0.0° |
| C23 | C18 | C19 | C20 | 4.7° | 0.3° |
| C23 | C18 | C19 | H19 | 175.2° | 179.8° |
| C18 | C23 | C22 | C21 | 2.4° | 0.5° |
| C18 | C23 | C22 | H23 | 180.0° | 179.8° |
| C18 | C23 | C22 | H22 | 177.6° | 179.8° |
| C18 | C19 | C20 | H19 | 180.0° | 179.9° |
| C18 | C19 | C20 | C21 | 3.7° | 0.1° |
| C18 | C19 | C20 | S24 | 177.4° | 179.9° |
| C19 | C18 | C23 | C22 | 4.1° | 0.5° |
| C19 | C18 | C23 | H23 | 175.8° | 179.7° |
| C19 | C20 | C21 | S24 | 173.9° | 180.0° |
| C19 | C20 | C21 | C22 | 1.9° | 0.1° |
| C19 | C20 | C21 | CL26 | 177.7° | 180.0° |
| C19 | C20 | S24 | N28 | 3.6° | 115.0° |
| C19 | C20 | S24 | O25 | 112.0° | 131.5° |
| C19 | C20 | S24 | O27 | 124.4° | 1.4° |
| H19 | C19 | C20 | C21 | 176.3° | 179.9° |
| H19 | C19 | C20 | S24 | 2.6° | 0.1° |
| C20 | C21 | C22 | CL26 | 179.6° | 179.9° |
| C20 | C21 | C22 | C23 | 1.2° | 0.3° |
| C20 | C21 | C22 | H22 | 178.8° | 180.0° |
| C21 | C20 | S24 | N28 | 177.3° | 65.0° |
| C21 | C20 | S24 | O25 | 61.7° | 48.5° |
| C21 | C20 | S24 | O27 | 61.9° | 178.6° |
| S24 | C20 | C21 | C22 | 175.8° | 179.9° |
| S24 | C20 | C21 | CL26 | 3.8° | 0.0° |
| C20 | S24 | N28 | O25 | 112.1° | 113.5° |
| C20 | S24 | N28 | O27 | 116.5° | 113.6° |
| C20 | S24 | O25 | O27 | 117.3° | 123.0° |
| C20 | S24 | N28 | HN28 | 180.0° | 150.0° |
| C20 | S24 | N28 | HN2A | 60.0° | 30.0° |
| C21 | C22 | C23 | H22 | 180.0° | 179.7° |
| C21 | C22 | C23 | H23 | 177.6° | 179.7° |
| CL26 | C21 | C22 | C23 | 178.5° | 179.8° |
| CL26 | C21 | C22 | H22 | 1.5° | 0.1° |
| H22 | C22 | C23 | H23 | 2.4° | 0.0° |
| N28 | S24 | O25 | O27 | 129.8° | 122.9° |
| S24 | N28 | HN28 | HN2A | 120.0° | 180.0° |
| O25 | S24 | N28 | HN28 | 67.9° | 36.5° |
| O25 | S24 | N28 | HN2A | 52.1° | 143.6° |
| O27 | S24 | N28 | HN28 | 63.5° | 96.4° |
| O27 | S24 | N28 | HN2A | 176.5° | 83.5° |
