BOU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | S1 | sing | 1.84Å | 1.78Å | |
| C1 | C7 | sing | 1.53Å | 1.53Å | |
| C2 | C1 | sing | 1.54Å | 1.52Å | |
| N1 | C2 | sing | 1.47Å | 1.50Å | |
| N1 | C3 | sing | 1.49Å | 1.48Å | |
| C3 | S1 | sing | 1.84Å | 1.85Å | |
| C3 | C4 | sing | 1.53Å | 1.50Å | |
| C4 | N2 | sing | 1.46Å | 1.42Å | |
| C5 | C4 | sing | 1.51Å | 1.45Å | |
| C5 | O1 | doub | 1.21Å | 1.43Å | |
| C6 | C1 | sing | 1.53Å | 1.54Å | |
| C8 | C2 | sing | 1.51Å | 1.52Å | |
| C8 | O2 | sing | 1.34Å | 1.27Å | |
| O3 | C8 | doub | 1.21Å | 1.25Å | |
| N2 | C9 | sing | 1.35Å | 1.32Å | |
| C9 | C10 | sing | 1.48Å | 1.50Å | |
| O4 | C9 | doub | 1.22Å | 1.17Å | |
| C10 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C15 | sing | 1.41Å | 1.42Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | C15 | sing | 1.48Å | 1.52Å | |
| C16 | C21 | sing | 1.41Å | 1.42Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.48Å | 1.51Å | |
| C22 | O5 | sing | 1.35Å | 1.25Å | |
| O6 | C22 | doub | 1.22Å | 1.25Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| N1 | HN4 | sing | 1.01Å | 1.00Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | HO8 | sing | 1.08Å | 1.08Å | |
| C6 | H9 | sing | 1.09Å | 1.10Å | |
| C6 | H9A | sing | 1.09Å | 1.10Å | |
| C6 | H9B | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H10A | sing | 1.09Å | 1.10Å | |
| C7 | H10B | sing | 1.09Å | 1.10Å | |
| O2 | HO12 | sing | 0.97Å | 0.95Å | |
| N2 | HN14 | sing | 0.97Å | 1.00Å | |
| C11 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C13 | H20 | sing | 1.08Å | 1.08Å | |
| C14 | H21 | sing | 1.08Å | 1.08Å | |
| C17 | H24 | sing | 1.08Å | 1.08Å | |
| C18 | H25 | sing | 1.08Å | 1.08Å | |
| C19 | H26 | sing | 1.08Å | 1.08Å | |
| C20 | H27 | sing | 1.08Å | 1.08Å | |
| O5 | HO30 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C1 | C7 | 109.9° | 110.6° |
| S1 | C1 | C2 | 100.5° | 103.5° |
| C1 | S1 | C3 | 106.1° | 94.9° |
| S1 | C1 | C6 | 112.6° | 110.6° |
| C7 | C1 | C2 | 110.7° | 110.6° |
| C7 | C1 | C6 | 108.1° | 110.6° |
| C1 | C7 | H10 | 109.5° | 109.5° |
| C1 | C7 | H10A | 109.5° | 109.4° |
| C1 | C7 | H10B | 109.5° | 109.5° |
| C1 | C2 | N1 | 102.3° | 112.8° |
| C2 | C1 | C6 | 114.9° | 110.7° |
| C1 | C2 | C8 | 115.6° | 108.9° |
| C1 | C2 | H3 | 113.9° | 108.8° |
| C2 | N1 | C3 | 124.4° | 110.9° |
| N1 | C2 | C8 | 118.3° | 108.7° |
| N1 | C2 | H3 | 111.0° | 108.8° |
| C2 | N1 | HN4 | 104.8° | 111.0° |
| N1 | C3 | S1 | 90.0° | 100.9° |
| N1 | C3 | C4 | 94.7° | 111.2° |
| C3 | N1 | HN4 | 104.8° | 111.0° |
| N1 | C3 | H5 | 130.5° | 111.1° |
| S1 | C3 | C4 | 114.9° | 111.1° |
| S1 | C3 | H5 | 114.2° | 111.1° |
| C3 | C4 | N2 | 133.3° | 109.5° |
| C3 | C4 | C5 | 114.1° | 109.4° |
| C4 | C3 | H5 | 110.7° | 111.0° |
| C3 | C4 | H6 | 75.6° | 109.4° |
| N2 | C4 | C5 | 109.4° | 109.5° |
| C4 | N2 | C9 | 123.8° | 120.0° |
| N2 | C4 | H6 | 87.3° | 109.5° |
| C4 | N2 | HN14 | 118.1° | 120.0° |
| C4 | C5 | O1 | 144.4° | 120.0° |
| C5 | C4 | H6 | 132.7° | 109.5° |
| C4 | C5 | HO8 | 107.8° | 120.0° |
| O1 | C5 | HO8 | 107.8° | 120.0° |
| C1 | C6 | H9 | 109.5° | 109.5° |
| C1 | C6 | H9A | 109.5° | 109.5° |
| C1 | C6 | H9B | 109.5° | 109.5° |
| C2 | C8 | O2 | 121.8° | 120.0° |
| C2 | C8 | O3 | 118.1° | 120.1° |
| C8 | C2 | H3 | 96.1° | 108.8° |
| O2 | C8 | O3 | 120.0° | 119.9° |
| C8 | O2 | HO12 | 109.5° | 117.1° |
| N2 | C9 | C10 | 125.2° | 120.0° |
| N2 | C9 | O4 | 119.5° | 120.0° |
| C9 | N2 | HN14 | 118.1° | 120.0° |
| C10 | C9 | O4 | 115.4° | 120.0° |
| C9 | C10 | C11 | 115.0° | 120.2° |
| C9 | C10 | C15 | 122.9° | 120.2° |
| C11 | C10 | C15 | 122.1° | 119.6° |
| C10 | C11 | C12 | 118.9° | 120.0° |
| C10 | C11 | H18 | 120.6° | 120.0° |
| C10 | C15 | C14 | 117.4° | 119.6° |
| C10 | C15 | C16 | 124.7° | 120.2° |
| C11 | C12 | C13 | 119.8° | 120.4° |
| C12 | C11 | H18 | 120.5° | 120.0° |
| C11 | C12 | H19 | 120.1° | 119.8° |
| C12 | C13 | C14 | 122.1° | 120.4° |
| C13 | C12 | H19 | 120.1° | 119.8° |
| C12 | C13 | H20 | 119.0° | 119.8° |
| C13 | C14 | C15 | 119.6° | 120.1° |
| C14 | C13 | H20 | 118.9° | 119.8° |
| C13 | C14 | H21 | 120.2° | 120.0° |
| C14 | C15 | C16 | 117.9° | 120.3° |
| C15 | C14 | H21 | 120.2° | 120.0° |
| C15 | C16 | C21 | 124.5° | 120.2° |
| C15 | C16 | C17 | 117.5° | 120.2° |
| C21 | C16 | C17 | 118.1° | 119.6° |
| C16 | C21 | C20 | 119.5° | 119.6° |
| C16 | C21 | C22 | 126.0° | 120.2° |
| C16 | C17 | C18 | 122.0° | 120.0° |
| C16 | C17 | H24 | 119.0° | 120.0° |
| C17 | C18 | C19 | 118.6° | 120.5° |
| C18 | C17 | H24 | 119.0° | 120.0° |
| C17 | C18 | H25 | 120.7° | 119.8° |
| C18 | C19 | C20 | 121.0° | 120.4° |
| C19 | C18 | H25 | 120.7° | 119.7° |
| C18 | C19 | H26 | 119.5° | 119.8° |
| C19 | C20 | C21 | 120.8° | 120.0° |
| C20 | C19 | H26 | 119.5° | 119.8° |
| C19 | C20 | H27 | 119.6° | 120.0° |
| C20 | C21 | C22 | 114.5° | 120.2° |
| C21 | C20 | H27 | 119.6° | 120.0° |
| C21 | C22 | O5 | 117.8° | 120.0° |
| C21 | C22 | O6 | 121.1° | 120.0° |
| O5 | C22 | O6 | 121.0° | 120.0° |
| C22 | O5 | HO30 | 109.5° | 117.0° |
| H9 | C6 | H9A | 109.4° | 109.5° |
| H9 | C6 | H9B | 109.5° | 109.5° |
| H9A | C6 | H9B | 109.5° | 109.4° |
| H10 | C7 | H10A | 109.4° | 109.5° |
| H10 | C7 | H10B | 109.5° | 109.5° |
| H10A | C7 | H10B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C1 | C7 | C2 | 110.1° | 114.1° |
| S1 | C1 | C7 | C6 | 123.2° | 122.9° |
| S1 | C1 | C2 | C6 | 121.1° | 118.5° |
| S1 | C1 | C2 | N1 | 32.9° | 3.9° |
| C1 | S1 | C3 | N1 | 4.4° | 34.6° |
| C1 | S1 | C3 | C4 | 90.8° | 152.6° |
| S1 | C1 | C2 | C8 | 163.0° | 116.8° |
| S1 | C1 | C2 | H3 | 87.0° | 124.8° |
| C1 | S1 | C3 | H5 | 139.8° | 83.3° |
| S1 | C1 | C6 | H9 | 180.0° | 61.4° |
| S1 | C1 | C6 | H9A | 60.0° | 178.5° |
| S1 | C1 | C6 | H9B | 60.0° | 58.6° |
| S1 | C1 | C7 | H10 | 180.0° | 58.5° |
| S1 | C1 | C7 | H10A | 60.0° | 178.6° |
| S1 | C1 | C7 | H10B | 60.0° | 61.5° |
| C7 | C1 | C2 | C6 | 122.8° | 122.9° |
| C7 | C1 | C2 | N1 | 149.1° | 114.6° |
| C7 | C1 | S1 | C3 | 135.1° | 136.8° |
| C7 | C1 | C2 | C8 | 80.9° | 124.7° |
| C7 | C1 | C2 | H3 | 29.1° | 6.3° |
| C7 | C1 | C6 | H9 | 58.4° | 61.4° |
| C7 | C1 | C6 | H9A | 178.4° | 58.6° |
| C7 | C1 | C6 | H9B | 61.6° | 178.6° |
| C1 | C7 | H10 | H10A | 120.0° | 120.0° |
| C1 | C7 | H10 | H10B | 120.0° | 120.0° |
| C1 | C7 | H10A | H10B | 120.0° | 119.9° |
| C1 | C2 | N1 | C8 | 128.4° | 120.9° |
| C1 | C2 | N1 | H3 | 121.9° | 120.8° |
| C1 | C2 | N1 | C3 | 49.0° | 31.9° |
| C2 | C1 | S1 | C3 | 18.4° | 18.3° |
| C1 | C2 | C8 | H3 | 120.3° | 118.4° |
| C1 | C2 | C8 | O2 | 86.7° | 80.0° |
| C1 | C2 | C8 | O3 | 93.5° | 100.0° |
| C1 | C2 | N1 | HN4 | 71.0° | 155.8° |
| C2 | C1 | C6 | H9 | 65.7° | 175.6° |
| C2 | C1 | C6 | H9A | 54.2° | 64.4° |
| C2 | C1 | C6 | H9B | 174.3° | 55.6° |
| C2 | C1 | C7 | H10 | 69.9° | 55.5° |
| C2 | C1 | C7 | H10A | 170.1° | 64.5° |
| C2 | C1 | C7 | H10B | 50.1° | 175.6° |
| C2 | N1 | C3 | HN4 | 120.0° | 123.9° |
| C2 | N1 | C3 | S1 | 31.8° | 42.5° |
| C2 | N1 | C3 | C4 | 83.1° | 160.4° |
| N1 | C2 | C1 | C6 | 88.2° | 122.5° |
| N1 | C2 | C8 | H3 | 117.9° | 118.3° |
| N1 | C2 | C8 | O2 | 151.4° | 156.7° |
| N1 | C2 | C8 | O3 | 28.3° | 23.3° |
| C2 | N1 | C3 | H5 | 154.5° | 75.4° |
| N1 | C3 | S1 | C4 | 95.2° | 117.9° |
| N1 | C3 | S1 | H5 | 135.4° | 117.9° |
| N1 | C3 | C4 | H5 | 136.7° | 124.2° |
| N1 | C3 | C4 | N2 | 120.6° | 180.0° |
| N1 | C3 | C4 | C5 | 36.7° | 60.0° |
| C3 | N1 | C2 | C8 | 177.4° | 88.9° |
| C3 | N1 | C2 | H3 | 72.9° | 152.8° |
| N1 | C3 | C4 | H6 | 167.4° | 60.0° |
| S1 | C3 | C4 | H5 | 131.2° | 124.2° |
| S1 | C3 | C4 | N2 | 28.5° | 68.5° |
| S1 | C3 | C4 | C5 | 128.8° | 51.6° |
| C3 | S1 | C1 | C6 | 104.4° | 100.3° |
| S1 | C3 | N1 | HN4 | 88.2° | 166.4° |
| S1 | C3 | C4 | H6 | 100.4° | 171.5° |
| C3 | C4 | N2 | C5 | 158.1° | 120.0° |
| C3 | C4 | N2 | H6 | 67.2° | 120.0° |
| C3 | C4 | C5 | H6 | 92.4° | 120.0° |
| C3 | C4 | C5 | O1 | 144.5° | 120.0° |
| C3 | C4 | N2 | C9 | 26.0° | 155.0° |
| C4 | C3 | N1 | HN4 | 156.9° | 75.7° |
| C3 | C4 | C5 | HO8 | 35.5° | 60.0° |
| C3 | C4 | N2 | HN14 | 154.0° | 25.0° |
| N2 | C4 | C5 | H6 | 104.9° | 120.0° |
| N2 | C4 | C5 | O1 | 18.3° | 0.0° |
| C4 | N2 | C9 | HN14 | 180.0° | 179.9° |
| C4 | N2 | C9 | C10 | 176.3° | 180.0° |
| C4 | N2 | C9 | O4 | 3.4° | 0.0° |
| N2 | C4 | C3 | H5 | 102.7° | 55.8° |
| N2 | C4 | C5 | HO8 | 161.8° | 180.0° |
| C4 | C5 | O1 | HO8 | 180.0° | 180.0° |
| C5 | C4 | N2 | C9 | 175.9° | 85.0° |
| C5 | C4 | C3 | H5 | 100.0° | 175.8° |
| C5 | C4 | N2 | HN14 | 4.1° | 95.0° |
| O1 | C5 | C4 | H6 | 123.1° | 120.0° |
| C6 | C1 | C2 | C8 | 41.9° | 1.7° |
| C6 | C1 | C2 | H3 | 151.9° | 116.7° |
| C1 | C6 | H9 | H9A | 120.0° | 120.0° |
| C1 | C6 | H9 | H9B | 120.0° | 120.0° |
| C1 | C6 | H9A | H9B | 120.0° | 120.0° |
| C6 | C1 | C7 | H10 | 56.8° | 178.6° |
| C6 | C1 | C7 | H10A | 63.2° | 58.5° |
| C6 | C1 | C7 | H10B | 176.8° | 61.4° |
| C2 | C8 | O2 | O3 | 179.7° | 180.0° |
| C8 | C2 | N1 | HN4 | 57.4° | 35.0° |
| C2 | C8 | O2 | HO12 | 179.7° | 180.0° |
| O2 | C8 | C2 | H3 | 33.6° | 38.4° |
| O3 | C8 | C2 | H3 | 146.2° | 141.6° |
| O3 | C8 | O2 | HO12 | 0.0° | 0.0° |
| N2 | C9 | C10 | O4 | 179.6° | 180.0° |
| N2 | C9 | C10 | C11 | 21.6° | 0.0° |
| N2 | C9 | C10 | C15 | 158.7° | 179.8° |
| C9 | N2 | C4 | H6 | 41.2° | 35.0° |
| C9 | C10 | C11 | C15 | 179.7° | 179.8° |
| C9 | C10 | C11 | C12 | 178.8° | 180.0° |
| C9 | C10 | C15 | C14 | 179.1° | 179.7° |
| C9 | C10 | C15 | C16 | 1.3° | 0.0° |
| C10 | C9 | N2 | HN14 | 3.7° | 0.0° |
| C9 | C10 | C11 | H18 | 1.2° | 0.0° |
| O4 | C9 | C10 | C11 | 158.1° | 180.0° |
| O4 | C9 | C10 | C15 | 21.6° | 0.3° |
| O4 | C9 | N2 | HN14 | 176.7° | 180.0° |
| C10 | C11 | C12 | H18 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.4° | 0.0° |
| C11 | C10 | C15 | C14 | 0.5° | 0.5° |
| C11 | C10 | C15 | C16 | 179.0° | 179.7° |
| C10 | C11 | C12 | H19 | 179.6° | 180.0° |
| C15 | C10 | C11 | C12 | 0.9° | 0.3° |
| C10 | C15 | C14 | C13 | 0.3° | 0.5° |
| C10 | C15 | C14 | C16 | 179.6° | 179.7° |
| C10 | C15 | C16 | C21 | 128.0° | 65.0° |
| C10 | C15 | C16 | C17 | 52.6° | 114.7° |
| C15 | C10 | C11 | H18 | 179.1° | 179.8° |
| C10 | C15 | C14 | H21 | 179.7° | 179.7° |
| C11 | C12 | C13 | H19 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.5° | 0.0° |
| C11 | C12 | C13 | H20 | 179.5° | 180.0° |
| C12 | C13 | C14 | H20 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 0.8° | 0.3° |
| C13 | C12 | C11 | H18 | 179.6° | 179.9° |
| C12 | C13 | C14 | H21 | 179.2° | 180.0° |
| C13 | C14 | C15 | H21 | 180.0° | 179.7° |
| C13 | C14 | C15 | C16 | 179.9° | 179.7° |
| C14 | C13 | C12 | H19 | 179.6° | 180.0° |
| C14 | C15 | C16 | C21 | 52.5° | 114.7° |
| C14 | C15 | C16 | C17 | 127.0° | 65.6° |
| C15 | C14 | C13 | H20 | 179.2° | 179.7° |
| C15 | C16 | C21 | C17 | 179.4° | 179.8° |
| C15 | C16 | C17 | C18 | 177.7° | 180.0° |
| C15 | C16 | C21 | C20 | 179.2° | 179.6° |
| C15 | C16 | C21 | C22 | 0.1° | 0.0° |
| C16 | C15 | C14 | H21 | 0.1° | 0.0° |
| C15 | C16 | C17 | H24 | 2.3° | 0.0° |
| C21 | C16 | C17 | C18 | 2.9° | 0.3° |
| C16 | C21 | C20 | C19 | 0.2° | 0.6° |
| C16 | C21 | C20 | C22 | 179.4° | 179.7° |
| C16 | C21 | C22 | O5 | 126.4° | 180.0° |
| C16 | C21 | C22 | O6 | 53.7° | 0.0° |
| C21 | C16 | C17 | H24 | 177.2° | 179.8° |
| C16 | C21 | C20 | H27 | 179.7° | 179.7° |
| C16 | C17 | C18 | H24 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 3.1° | 0.0° |
| C17 | C16 | C21 | C20 | 1.4° | 0.6° |
| C17 | C16 | C21 | C22 | 179.3° | 179.7° |
| C16 | C17 | C18 | H25 | 176.9° | 180.0° |
| C17 | C18 | C19 | H25 | 180.0° | 179.9° |
| C17 | C18 | C19 | C20 | 1.9° | 0.0° |
| C17 | C18 | C19 | H26 | 178.1° | 179.9° |
| C18 | C19 | C20 | H26 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.5° | 0.3° |
| C19 | C18 | C17 | H24 | 176.9° | 179.9° |
| C18 | C19 | C20 | H27 | 179.5° | 180.0° |
| C19 | C20 | C21 | H27 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 179.6° | 179.7° |
| C20 | C19 | C18 | H25 | 178.1° | 180.0° |
| C20 | C21 | C22 | O5 | 54.3° | 0.3° |
| C20 | C21 | C22 | O6 | 125.7° | 179.7° |
| C21 | C20 | C19 | H26 | 179.5° | 179.7° |
| C21 | C22 | O5 | O6 | 180.0° | 180.0° |
| C22 | C21 | C20 | H27 | 0.4° | 0.0° |
| C21 | C22 | O5 | HO30 | 180.0° | 179.9° |
| O6 | C22 | O5 | HO30 | 0.0° | 0.1° |
| H3 | C2 | N1 | HN4 | 167.1° | 83.3° |
| HN4 | N1 | C3 | H5 | 34.5° | 48.5° |
| H5 | C3 | C4 | H6 | 30.7° | 64.2° |
| H6 | C4 | C5 | HO8 | 56.9° | 60.0° |
| H6 | C4 | N2 | HN14 | 138.8° | 144.9° |
| H9 | C6 | H9A | H9B | 120.0° | 120.0° |
| H10 | C7 | H10A | H10B | 120.0° | 120.0° |
| H18 | C11 | C12 | H19 | 0.4° | 0.1° |
| H19 | C12 | C13 | H20 | 0.4° | 0.0° |
| H20 | C13 | C14 | H21 | 0.8° | 0.0° |
| H24 | C17 | C18 | H25 | 3.1° | 0.0° |
| H25 | C18 | C19 | H26 | 1.9° | 0.0° |
| H26 | C19 | C20 | H27 | 0.5° | 0.0° |
