B34
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S28 | O26 | doub | 1.42Å | 1.45Å | |
| S28 | O25 | doub | 1.42Å | 1.45Å | |
| S28 | C12 | sing | 1.77Å | 1.74Å | |
| C12 | C9 | sing | 1.37Å | 1.38Å | Aromatic |
| C9 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| N22 | S28 | sing | 1.67Å | 1.65Å | |
| C13 | N22 | doub | 1.30Å | 1.31Å | |
| C13 | C10 | sing | 1.47Å | 1.48Å | |
| C10 | C12 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C6 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | C5 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | sing | 1.48Å | 1.47Å | |
| C16 | C14 | sing | 1.47Å | 1.49Å | |
| C16 | O24 | doub | 1.22Å | 1.22Å | |
| N23 | C16 | sing | 1.34Å | 1.39Å | |
| C17 | N23 | sing | 1.47Å | 1.46Å | |
| C17 | C15 | sing | 1.51Å | 1.50Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | C17 | sing | 1.53Å | 1.54Å | |
| C21 | C18 | sing | 1.53Å | 1.53Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C19 | C21 | sing | 1.53Å | 1.53Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C19 | H19B | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C15 | C14 | doub | 1.36Å | 1.34Å | |
| C15 | O27 | sing | 1.34Å | 1.37Å | |
| C20 | N23 | sing | 1.46Å | 1.45Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C11 | C20 | sing | 1.51Å | 1.50Å | |
| C11 | C8 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C11 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C4 | C8 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| O27 | H201 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O26 | S28 | O25 | 121.9° | 124.1° |
| O26 | S28 | C12 | 106.3° | 107.6° |
| O26 | S28 | N22 | 112.8° | 107.6° |
| O25 | S28 | C12 | 108.0° | 107.6° |
| O25 | S28 | N22 | 109.4° | 107.6° |
| S28 | C12 | C9 | 126.5° | 134.7° |
| C12 | S28 | N22 | 94.8° | 99.7° |
| S28 | C12 | C10 | 109.5° | 103.2° |
| C12 | C9 | C5 | 116.9° | 119.6° |
| C12 | C9 | H9 | 121.5° | 120.2° |
| C9 | C12 | C10 | 124.0° | 122.1° |
| C5 | C9 | H9 | 121.6° | 120.2° |
| C9 | C5 | H5 | 119.7° | 120.3° |
| C9 | C5 | C2 | 120.5° | 119.6° |
| H5 | C5 | C2 | 119.8° | 120.2° |
| S28 | N22 | C13 | 111.5° | 106.2° |
| N22 | C13 | C10 | 115.8° | 118.9° |
| N22 | C13 | C14 | 120.1° | 120.6° |
| C13 | C10 | C12 | 108.4° | 112.0° |
| C13 | C10 | C6 | 132.4° | 130.5° |
| C10 | C13 | C14 | 124.1° | 120.5° |
| C12 | C10 | C6 | 119.2° | 117.5° |
| C10 | C6 | C2 | 118.5° | 120.3° |
| C10 | C6 | H6 | 120.8° | 119.8° |
| C2 | C6 | H6 | 120.8° | 119.9° |
| C6 | C2 | C5 | 121.0° | 120.9° |
| C6 | C2 | H2 | 119.5° | 119.5° |
| C5 | C2 | H2 | 119.5° | 119.6° |
| C13 | C14 | C16 | 130.5° | 125.4° |
| C13 | C14 | C15 | 123.2° | 125.4° |
| C14 | C16 | O24 | 125.6° | 124.8° |
| C14 | C16 | N23 | 106.8° | 110.2° |
| C16 | C14 | C15 | 106.3° | 109.3° |
| O24 | C16 | N23 | 127.6° | 124.9° |
| C16 | N23 | C17 | 112.9° | 108.0° |
| C16 | N23 | C20 | 123.5° | 126.0° |
| N23 | C17 | C15 | 99.5° | 106.0° |
| N23 | C17 | H17 | 116.0° | 110.1° |
| N23 | C17 | C21 | 112.1° | 110.1° |
| C17 | N23 | C20 | 123.7° | 126.0° |
| C15 | C17 | H17 | 113.9° | 110.3° |
| C15 | C17 | C21 | 114.3° | 110.0° |
| C17 | C15 | C14 | 114.6° | 106.5° |
| C17 | C15 | O27 | 121.7° | 126.7° |
| H17 | C17 | C21 | 101.7° | 110.2° |
| C17 | C21 | C18 | 113.8° | 109.5° |
| C17 | C21 | H21 | 103.8° | 109.5° |
| C17 | C21 | C19 | 112.7° | 109.5° |
| C18 | C21 | H21 | 108.2° | 109.4° |
| C18 | C21 | C19 | 108.7° | 109.5° |
| C21 | C18 | H18 | 109.5° | 109.4° |
| C21 | C18 | H18A | 109.4° | 109.5° |
| C21 | C18 | H18B | 109.4° | 109.5° |
| H21 | C21 | C19 | 109.3° | 109.4° |
| C21 | C19 | H19 | 109.5° | 109.5° |
| C21 | C19 | H19A | 109.5° | 109.4° |
| C21 | C19 | H19B | 109.4° | 109.5° |
| H19 | C19 | H19A | 109.5° | 109.5° |
| H19 | C19 | H19B | 109.5° | 109.5° |
| H19A | C19 | H19B | 109.5° | 109.5° |
| H18 | C18 | H18A | 109.5° | 109.4° |
| H18 | C18 | H18B | 109.4° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.5° |
| C14 | C15 | O27 | 123.7° | 126.7° |
| C15 | O27 | H201 | 109.5° | 117.0° |
| N23 | C20 | H20 | 108.3° | 109.5° |
| N23 | C20 | H20A | 107.4° | 109.5° |
| N23 | C20 | C11 | 113.2° | 109.5° |
| H20 | C20 | H20A | 112.4° | 109.5° |
| H20 | C20 | C11 | 108.2° | 109.4° |
| H20A | C20 | C11 | 107.4° | 109.5° |
| C20 | C11 | C8 | 120.2° | 120.0° |
| C20 | C11 | C7 | 119.1° | 120.0° |
| C8 | C11 | C7 | 120.7° | 120.0° |
| C11 | C8 | H8 | 120.3° | 120.0° |
| C11 | C8 | C4 | 119.4° | 120.0° |
| C11 | C7 | H7 | 120.1° | 120.0° |
| C11 | C7 | C3 | 119.8° | 120.0° |
| H7 | C7 | C3 | 120.1° | 120.0° |
| C7 | C3 | C1 | 119.7° | 120.0° |
| C7 | C3 | H3 | 120.1° | 120.0° |
| C1 | C3 | H3 | 120.2° | 120.0° |
| C3 | C1 | C4 | 120.2° | 120.0° |
| C3 | C1 | H1 | 119.9° | 120.0° |
| H8 | C8 | C4 | 120.3° | 120.0° |
| C8 | C4 | H4 | 119.9° | 120.0° |
| C8 | C4 | C1 | 120.1° | 120.0° |
| H4 | C4 | C1 | 119.9° | 120.0° |
| C4 | C1 | H1 | 119.9° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O26 | S28 | O25 | C12 | 123.3° | 126.7° |
| O26 | S28 | O25 | N22 | 134.7° | 126.8° |
| O26 | S28 | C12 | N22 | 115.4° | 112.1° |
| O26 | S28 | C12 | C9 | 64.3° | 67.9° |
| O26 | S28 | N22 | C13 | 109.6° | 112.0° |
| O26 | S28 | C12 | C10 | 115.4° | 112.1° |
| O25 | S28 | C12 | N22 | 112.2° | 112.1° |
| O25 | S28 | C12 | C9 | 68.1° | 67.9° |
| O25 | S28 | N22 | C13 | 111.3° | 112.1° |
| O25 | S28 | C12 | C10 | 112.2° | 112.1° |
| S28 | C12 | C9 | C10 | 179.6° | 180.0° |
| S28 | C12 | C9 | C5 | 179.9° | 180.0° |
| S28 | C12 | C9 | H9 | 0.1° | 0.1° |
| C12 | S28 | N22 | C13 | 0.3° | 0.0° |
| S28 | C12 | C10 | C13 | 0.1° | 0.0° |
| S28 | C12 | C10 | C6 | 179.9° | 180.0° |
| C12 | C9 | C5 | H9 | 180.0° | 179.9° |
| C12 | C9 | C5 | H5 | 179.9° | 180.0° |
| C9 | C12 | S28 | N22 | 179.7° | 180.0° |
| C9 | C12 | C10 | C13 | 179.5° | 180.0° |
| C9 | C12 | C10 | C6 | 0.3° | 0.0° |
| C12 | C9 | C5 | C2 | 0.2° | 0.0° |
| C9 | C5 | H5 | C2 | 180.0° | 180.0° |
| C5 | C9 | C12 | C10 | 0.3° | 0.0° |
| C9 | C5 | C2 | C6 | 0.1° | 0.0° |
| C9 | C5 | C2 | H2 | 179.9° | 180.0° |
| H9 | C9 | C5 | H5 | 0.1° | 0.1° |
| H9 | C9 | C12 | C10 | 179.7° | 179.9° |
| H9 | C9 | C5 | C2 | 179.8° | 179.9° |
| H5 | C5 | C2 | C6 | 179.9° | 180.0° |
| H5 | C5 | C2 | H2 | 0.1° | 0.0° |
| S28 | N22 | C13 | C10 | 0.4° | 0.0° |
| N22 | S28 | C12 | C10 | 0.1° | 0.0° |
| S28 | N22 | C13 | C14 | 178.9° | 180.0° |
| N22 | C13 | C10 | C14 | 178.4° | 180.0° |
| N22 | C13 | C10 | C12 | 0.3° | 0.0° |
| N22 | C13 | C10 | C6 | 179.9° | 180.0° |
| N22 | C13 | C14 | C16 | 159.4° | 104.3° |
| N22 | C13 | C14 | C15 | 17.9° | 75.3° |
| C13 | C10 | C12 | C6 | 179.8° | 180.0° |
| C13 | C10 | C6 | C2 | 179.7° | 180.0° |
| C13 | C10 | C6 | H6 | 0.3° | 0.1° |
| C10 | C13 | C14 | C16 | 19.0° | 75.7° |
| C10 | C13 | C14 | C15 | 163.7° | 104.7° |
| C12 | C10 | C6 | C2 | 0.0° | 0.0° |
| C12 | C10 | C6 | H6 | 180.0° | 179.9° |
| C12 | C10 | C13 | C14 | 178.8° | 180.0° |
| C10 | C6 | C2 | H6 | 180.0° | 179.9° |
| C10 | C6 | C2 | C5 | 0.1° | 0.1° |
| C10 | C6 | C2 | H2 | 179.9° | 180.0° |
| C6 | C10 | C13 | C14 | 1.5° | 0.0° |
| C6 | C2 | C5 | H2 | 180.0° | 180.0° |
| H6 | C6 | C2 | C5 | 179.8° | 179.9° |
| H6 | C6 | C2 | H2 | 0.2° | 0.1° |
| C13 | C14 | C16 | C15 | 177.6° | 179.7° |
| C13 | C14 | C16 | O24 | 2.2° | 0.0° |
| C13 | C14 | C16 | N23 | 178.5° | 179.9° |
| C13 | C14 | C15 | C17 | 178.0° | 179.9° |
| C13 | C14 | C15 | O27 | 2.1° | 0.4° |
| C14 | C16 | O24 | N23 | 179.1° | 179.9° |
| C14 | C16 | N23 | C17 | 1.4° | 0.0° |
| C16 | C14 | C15 | C17 | 0.1° | 0.4° |
| C16 | C14 | C15 | O27 | 179.9° | 179.9° |
| C14 | C16 | N23 | C20 | 179.5° | 180.0° |
| O24 | C16 | N23 | C17 | 179.4° | 179.9° |
| O24 | C16 | C14 | C15 | 179.8° | 179.7° |
| O24 | C16 | N23 | C20 | 0.2° | 0.1° |
| C16 | N23 | C17 | C20 | 179.2° | 180.0° |
| C16 | N23 | C17 | C15 | 1.2° | 0.2° |
| C16 | N23 | C17 | H17 | 123.7° | 119.1° |
| C16 | N23 | C17 | C21 | 120.1° | 119.1° |
| N23 | C16 | C14 | C15 | 0.9° | 0.3° |
| C16 | N23 | C20 | H20 | 22.1° | 34.9° |
| C16 | N23 | C20 | H20A | 143.7° | 154.9° |
| C16 | N23 | C20 | C11 | 97.9° | 85.0° |
| N23 | C17 | C15 | H17 | 124.1° | 119.2° |
| N23 | C17 | C15 | C21 | 119.6° | 119.0° |
| N23 | C17 | H17 | C21 | 121.9° | 121.7° |
| N23 | C17 | C21 | C18 | 57.9° | 174.6° |
| N23 | C17 | C21 | H21 | 59.5° | 54.6° |
| N23 | C17 | C21 | C19 | 177.7° | 65.4° |
| N23 | C17 | C15 | C14 | 0.6° | 0.4° |
| N23 | C17 | C15 | O27 | 179.3° | 179.9° |
| C17 | N23 | C20 | H20 | 157.0° | 145.1° |
| C17 | N23 | C20 | H20A | 35.4° | 25.0° |
| C17 | N23 | C20 | C11 | 83.0° | 95.0° |
| C15 | C17 | H17 | C21 | 123.5° | 121.6° |
| C15 | C17 | C21 | C18 | 54.4° | 68.9° |
| C15 | C17 | C21 | H21 | 171.8° | 171.1° |
| C15 | C17 | C21 | C19 | 70.0° | 51.1° |
| C17 | C15 | C14 | O27 | 179.9° | 179.5° |
| C15 | C17 | N23 | C20 | 179.6° | 179.8° |
| C17 | C15 | O27 | H201 | 1.3° | 175.0° |
| H17 | C17 | C21 | C18 | 177.5° | 52.9° |
| H17 | C17 | C21 | H21 | 65.0° | 67.1° |
| H17 | C17 | C21 | C19 | 53.2° | 172.9° |
| H17 | C17 | C15 | C14 | 124.7° | 118.8° |
| H17 | C17 | C15 | O27 | 55.3° | 60.7° |
| H17 | C17 | N23 | C20 | 57.1° | 60.9° |
| C17 | C21 | C18 | H21 | 114.8° | 120.0° |
| C17 | C21 | C18 | C19 | 126.5° | 120.0° |
| C17 | C21 | H21 | C19 | 120.5° | 120.0° |
| C17 | C21 | C19 | H19 | 129.4° | 60.0° |
| C17 | C21 | C19 | H19A | 110.6° | 180.0° |
| C17 | C21 | C19 | H19B | 9.4° | 60.0° |
| C17 | C21 | C18 | H18 | 167.9° | 60.0° |
| C17 | C21 | C18 | H18A | 47.9° | 59.9° |
| C17 | C21 | C18 | H18B | 72.1° | 180.0° |
| C21 | C17 | C15 | C14 | 119.1° | 119.4° |
| C21 | C17 | C15 | O27 | 61.0° | 61.0° |
| C21 | C17 | N23 | C20 | 59.1° | 60.9° |
| C18 | C21 | H21 | C19 | 118.3° | 120.0° |
| C18 | C21 | C19 | H19 | 103.5° | 60.0° |
| C18 | C21 | C19 | H19A | 16.5° | 59.9° |
| C18 | C21 | C19 | H19B | 136.5° | 179.9° |
| C21 | C18 | H18 | H18A | 120.0° | 119.9° |
| C21 | C18 | H18 | H18B | 120.0° | 120.1° |
| C21 | C18 | H18A | H18B | 120.0° | 120.1° |
| H21 | C21 | C19 | H19 | 14.5° | 179.9° |
| H21 | C21 | C19 | H19A | 134.5° | 60.0° |
| H21 | C21 | C19 | H19B | 105.5° | 60.0° |
| H21 | C21 | C18 | H18 | 53.1° | 180.0° |
| H21 | C21 | C18 | H18A | 66.9° | 60.1° |
| H21 | C21 | C18 | H18B | 173.1° | 60.0° |
| C21 | C19 | H19 | H19A | 120.0° | 120.0° |
| C21 | C19 | H19 | H19B | 120.0° | 120.0° |
| C21 | C19 | H19A | H19B | 120.0° | 120.0° |
| C19 | C21 | C18 | H18 | 65.6° | 60.1° |
| C19 | C21 | C18 | H18A | 174.4° | 180.0° |
| C19 | C21 | C18 | H18B | 54.4° | 59.9° |
| H19 | C19 | H19A | H19B | 120.0° | 120.1° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
| C14 | C15 | O27 | H201 | 178.8° | 5.5° |
| N23 | C20 | H20 | H20A | 118.5° | 120.0° |
| N23 | C20 | H20 | C11 | 123.1° | 120.0° |
| N23 | C20 | H20A | C11 | 122.1° | 120.0° |
| N23 | C20 | C11 | C8 | 37.6° | 95.0° |
| N23 | C20 | C11 | C7 | 142.3° | 84.7° |
| H20 | C20 | H20A | C11 | 119.0° | 119.9° |
| H20 | C20 | C11 | C8 | 82.4° | 25.0° |
| H20 | C20 | C11 | C7 | 97.7° | 155.3° |
| H20A | C20 | C11 | C8 | 156.0° | 145.0° |
| H20A | C20 | C11 | C7 | 23.9° | 35.3° |
| C20 | C11 | C8 | C7 | 179.8° | 179.7° |
| C20 | C11 | C7 | H7 | 0.0° | 0.1° |
| C20 | C11 | C7 | C3 | 179.9° | 180.0° |
| C20 | C11 | C8 | H8 | 0.3° | 0.1° |
| C20 | C11 | C8 | C4 | 179.7° | 180.0° |
| C8 | C11 | C7 | H7 | 179.8° | 179.8° |
| C8 | C11 | C7 | C3 | 0.2° | 0.3° |
| C11 | C8 | H8 | C4 | 180.0° | 180.0° |
| C11 | C8 | C4 | H4 | 179.5° | 180.0° |
| C11 | C8 | C4 | C1 | 0.5° | 0.0° |
| C11 | C7 | H7 | C3 | 180.0° | 179.9° |
| C11 | C7 | C3 | C1 | 0.3° | 0.1° |
| C11 | C7 | C3 | H3 | 179.8° | 179.9° |
| C7 | C11 | C8 | H8 | 179.8° | 179.8° |
| C7 | C11 | C8 | C4 | 0.2° | 0.3° |
| H7 | C7 | C3 | C1 | 179.8° | 180.0° |
| H7 | C7 | C3 | H3 | 0.2° | 0.0° |
| C7 | C3 | C1 | H3 | 180.0° | 180.0° |
| C7 | C3 | C1 | C4 | 0.1° | 0.2° |
| C7 | C3 | C1 | H1 | 179.9° | 179.9° |
| C3 | C1 | C4 | C8 | 0.4° | 0.2° |
| C3 | C1 | C4 | H4 | 179.6° | 179.7° |
| C3 | C1 | C4 | H1 | 180.0° | 179.9° |
| H3 | C3 | C1 | C4 | 179.9° | 179.8° |
| H3 | C3 | C1 | H1 | 0.1° | 0.1° |
| H8 | C8 | C4 | H4 | 0.5° | 0.1° |
| H8 | C8 | C4 | C1 | 179.5° | 180.0° |
| C8 | C4 | H4 | C1 | 180.0° | 180.0° |
| C8 | C4 | C1 | H1 | 179.6° | 179.9° |
| H4 | C4 | C1 | H1 | 0.4° | 0.2° |
