B72
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | O2 | doub | 1.21Å | 1.24Å | |
| C20 | O1 | sing | 1.34Å | 1.25Å | |
| C19 | C20 | sing | 1.51Å | 1.49Å | |
| C19 | H119 | sing | 1.09Å | 1.10Å | |
| C19 | H219 | sing | 1.09Å | 1.10Å | |
| O3 | C19 | sing | 1.43Å | 1.43Å | |
| C1 | O3 | sing | 1.36Å | 1.36Å | |
| C2 | C1 | sing | 1.39Å | 1.37Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C17 | C3 | sing | 1.51Å | 1.51Å | |
| C17 | H117 | sing | 1.09Å | 1.10Å | |
| C17 | H217 | sing | 1.09Å | 1.10Å | |
| C17 | H317 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | doub | 1.38Å | 1.49Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.48Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C18 | C5 | sing | 1.51Å | 1.50Å | |
| C18 | H118 | sing | 1.09Å | 1.10Å | |
| C18 | H218 | sing | 1.09Å | 1.10Å | |
| C18 | H318 | sing | 1.09Å | 1.10Å | |
| C7 | C4 | sing | 1.51Å | 1.52Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H27 | sing | 1.09Å | 1.10Å | |
| C8 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| C13 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | C11 | doub | 1.39Å | 1.49Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C12 | sing | 1.51Å | 1.50Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | C14 | sing | 1.53Å | 1.51Å | |
| C16 | H116 | sing | 1.09Å | 1.10Å | |
| C16 | H216 | sing | 1.09Å | 1.10Å | |
| C16 | H316 | sing | 1.09Å | 1.10Å | |
| C15 | H115 | sing | 1.09Å | 1.10Å | |
| C15 | H215 | sing | 1.09Å | 1.10Å | |
| C15 | H315 | sing | 1.09Å | 1.10Å | |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| O4 | C11 | sing | 1.36Å | 1.34Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å | |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| O1 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C20 | O1 | 124.0° | 120.0° |
| O2 | C20 | C19 | 115.6° | 120.0° |
| O1 | C20 | C19 | 120.4° | 120.0° |
| C20 | O1 | H24 | 109.5° | 117.0° |
| C20 | C19 | H119 | 110.4° | 109.5° |
| C20 | C19 | H219 | 111.1° | 109.5° |
| C20 | C19 | O3 | 106.6° | 109.5° |
| H119 | C19 | H219 | 107.3° | 109.5° |
| H119 | C19 | O3 | 110.5° | 109.5° |
| H219 | C19 | O3 | 111.1° | 109.4° |
| C19 | O3 | C1 | 118.6° | 117.0° |
| O3 | C1 | C2 | 118.2° | 120.0° |
| O3 | C1 | C6 | 119.8° | 120.0° |
| C1 | C2 | H2 | 119.8° | 120.0° |
| C1 | C2 | C3 | 120.4° | 119.9° |
| C2 | C1 | C6 | 122.0° | 119.9° |
| H2 | C2 | C3 | 119.8° | 120.1° |
| C2 | C3 | C17 | 120.0° | 120.0° |
| C2 | C3 | C4 | 119.6° | 120.1° |
| C3 | C17 | H117 | 109.5° | 109.5° |
| C3 | C17 | H217 | 109.5° | 109.5° |
| C3 | C17 | H317 | 109.5° | 109.5° |
| C17 | C3 | C4 | 120.5° | 120.0° |
| H117 | C17 | H217 | 109.4° | 109.5° |
| H117 | C17 | H317 | 109.5° | 109.4° |
| H217 | C17 | H317 | 109.5° | 109.5° |
| C5 | C4 | C3 | 118.0° | 120.1° |
| C4 | C5 | C6 | 117.0° | 120.1° |
| C4 | C5 | C18 | 124.5° | 120.0° |
| C5 | C4 | C7 | 122.7° | 120.0° |
| C3 | C4 | C7 | 119.1° | 119.9° |
| C5 | C6 | C1 | 123.0° | 119.9° |
| C5 | C6 | H6 | 118.5° | 120.0° |
| C6 | C5 | C18 | 118.5° | 120.0° |
| C1 | C6 | H6 | 118.5° | 120.1° |
| C5 | C18 | H118 | 109.5° | 109.5° |
| C5 | C18 | H218 | 109.5° | 109.5° |
| C5 | C18 | H318 | 109.4° | 109.5° |
| H118 | C18 | H218 | 109.5° | 109.5° |
| H118 | C18 | H318 | 109.5° | 109.5° |
| H218 | C18 | H318 | 109.5° | 109.5° |
| C4 | C7 | H17 | 105.1° | 109.5° |
| C4 | C7 | H27 | 101.8° | 109.5° |
| C4 | C7 | C8 | 123.5° | 109.5° |
| H17 | C7 | H27 | 121.3° | 109.5° |
| H17 | C7 | C8 | 105.0° | 109.4° |
| H27 | C7 | C8 | 101.7° | 109.5° |
| C9 | C8 | C7 | 120.5° | 119.9° |
| C9 | C8 | C13 | 122.7° | 120.1° |
| C8 | C9 | C10 | 119.6° | 120.0° |
| C8 | C9 | H9 | 120.2° | 120.0° |
| C7 | C8 | C13 | 116.6° | 119.9° |
| C8 | C13 | H13 | 120.2° | 120.0° |
| C8 | C13 | C12 | 119.6° | 120.0° |
| H13 | C13 | C12 | 120.2° | 120.0° |
| C11 | C12 | C13 | 117.7° | 120.0° |
| C11 | C12 | C14 | 120.0° | 120.0° |
| C12 | C11 | C10 | 120.0° | 119.9° |
| C12 | C11 | O4 | 120.6° | 120.1° |
| C13 | C12 | C14 | 122.3° | 120.0° |
| C12 | C14 | C15 | 108.8° | 109.4° |
| C12 | C14 | H14 | 107.7° | 109.5° |
| C12 | C14 | C16 | 113.6° | 109.5° |
| C15 | C14 | H14 | 110.4° | 109.5° |
| C15 | C14 | C16 | 111.1° | 109.4° |
| C14 | C15 | H115 | 109.5° | 109.4° |
| C14 | C15 | H215 | 109.4° | 109.5° |
| C14 | C15 | H315 | 109.5° | 109.5° |
| H14 | C14 | C16 | 105.2° | 109.5° |
| C14 | C16 | H116 | 109.5° | 109.5° |
| C14 | C16 | H216 | 109.5° | 109.5° |
| C14 | C16 | H316 | 109.5° | 109.5° |
| H116 | C16 | H216 | 109.5° | 109.5° |
| H116 | C16 | H316 | 109.4° | 109.4° |
| H216 | C16 | H316 | 109.5° | 109.4° |
| H115 | C15 | H215 | 109.5° | 109.4° |
| H115 | C15 | H315 | 109.5° | 109.5° |
| H215 | C15 | H315 | 109.5° | 109.5° |
| C10 | C11 | O4 | 119.4° | 120.0° |
| C11 | C10 | C9 | 120.2° | 119.9° |
| C11 | C10 | H10 | 119.9° | 120.0° |
| C11 | O4 | HO4 | 109.5° | 114.0° |
| C9 | C10 | H10 | 119.9° | 120.1° |
| C10 | C9 | H9 | 120.2° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C20 | O1 | C19 | 179.6° | 180.0° |
| O2 | C20 | C19 | H119 | 160.8° | 120.0° |
| O2 | C20 | C19 | H219 | 41.9° | 120.0° |
| O2 | C20 | C19 | O3 | 79.2° | 0.0° |
| O2 | C20 | O1 | H24 | 0.0° | 0.1° |
| O1 | C20 | C19 | H119 | 18.9° | 60.0° |
| O1 | C20 | C19 | H219 | 137.8° | 60.0° |
| O1 | C20 | C19 | O3 | 101.1° | 180.0° |
| C20 | C19 | H119 | H219 | 121.2° | 120.0° |
| C20 | C19 | H119 | O3 | 117.6° | 120.0° |
| C20 | C19 | H219 | O3 | 118.5° | 120.0° |
| C20 | C19 | O3 | C1 | 174.5° | 180.0° |
| C19 | C20 | O1 | H24 | 179.6° | 180.0° |
| H119 | C19 | H219 | O3 | 120.8° | 120.0° |
| H119 | C19 | O3 | C1 | 54.6° | 60.0° |
| H219 | C19 | O3 | C1 | 64.4° | 60.0° |
| C19 | O3 | C1 | C2 | 158.2° | 180.0° |
| C19 | O3 | C1 | C6 | 22.1° | 0.3° |
| O3 | C1 | C2 | C6 | 179.7° | 179.7° |
| O3 | C1 | C2 | H2 | 0.8° | 0.0° |
| O3 | C1 | C2 | C3 | 179.3° | 180.0° |
| O3 | C1 | C6 | C5 | 179.7° | 179.7° |
| O3 | C1 | C6 | H6 | 0.3° | 0.3° |
| C1 | C2 | H2 | C3 | 180.0° | 180.0° |
| C1 | C2 | C3 | C17 | 178.7° | 180.0° |
| C1 | C2 | C3 | C4 | 0.3° | 0.1° |
| C2 | C1 | C6 | C5 | 0.6° | 0.6° |
| C2 | C1 | C6 | H6 | 179.4° | 180.0° |
| H2 | C2 | C3 | C17 | 1.3° | 0.0° |
| H2 | C2 | C3 | C4 | 179.7° | 179.9° |
| H2 | C2 | C1 | C6 | 178.9° | 179.7° |
| C2 | C3 | C17 | C4 | 178.3° | 180.0° |
| C2 | C3 | C17 | H117 | 11.2° | 95.4° |
| C2 | C3 | C17 | H217 | 131.2° | 144.6° |
| C2 | C3 | C17 | H317 | 108.8° | 24.6° |
| C2 | C3 | C4 | C5 | 0.8° | 0.1° |
| C3 | C2 | C1 | C6 | 1.0° | 0.3° |
| C2 | C3 | C4 | C7 | 176.2° | 179.7° |
| C3 | C17 | H117 | H217 | 120.0° | 120.0° |
| C3 | C17 | H117 | H317 | 120.0° | 120.0° |
| C3 | C17 | H217 | H317 | 120.0° | 120.0° |
| C17 | C3 | C4 | C5 | 177.6° | 180.0° |
| C17 | C3 | C4 | C7 | 2.2° | 0.2° |
| H117 | C17 | H217 | H317 | 120.0° | 120.0° |
| H117 | C17 | C3 | C4 | 170.5° | 84.7° |
| H217 | C17 | C3 | C4 | 50.5° | 35.3° |
| H317 | C17 | C3 | C4 | 69.5° | 155.4° |
| C5 | C4 | C3 | C7 | 175.4° | 179.8° |
| C4 | C5 | C6 | C18 | 177.8° | 179.8° |
| C4 | C5 | C6 | C1 | 0.5° | 0.6° |
| C4 | C5 | C6 | H6 | 179.5° | 180.0° |
| C4 | C5 | C18 | H118 | 22.6° | 84.5° |
| C4 | C5 | C18 | H218 | 97.4° | 155.4° |
| C4 | C5 | C18 | H318 | 142.5° | 35.4° |
| C5 | C4 | C7 | H17 | 18.2° | 28.8° |
| C5 | C4 | C7 | H27 | 145.4° | 148.8° |
| C5 | C4 | C7 | C8 | 101.8° | 91.2° |
| C3 | C4 | C5 | C6 | 1.2° | 0.2° |
| C3 | C4 | C5 | C18 | 178.8° | 180.0° |
| C3 | C4 | C7 | H17 | 156.9° | 151.0° |
| C3 | C4 | C7 | H27 | 29.7° | 31.0° |
| C3 | C4 | C7 | C8 | 83.1° | 89.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.4° |
| C6 | C5 | C18 | H118 | 159.8° | 95.2° |
| C6 | C5 | C18 | H218 | 80.2° | 24.8° |
| C6 | C5 | C18 | H318 | 39.8° | 144.8° |
| C6 | C5 | C4 | C7 | 176.4° | 180.0° |
| C1 | C6 | C5 | C18 | 178.3° | 179.7° |
| H6 | C6 | C5 | C18 | 1.6° | 0.3° |
| C5 | C18 | H118 | H218 | 120.0° | 120.0° |
| C5 | C18 | H118 | H318 | 120.0° | 120.0° |
| C5 | C18 | H218 | H318 | 120.0° | 120.0° |
| C18 | C5 | C4 | C7 | 5.9° | 0.2° |
| H118 | C18 | H218 | H318 | 120.0° | 120.0° |
| C4 | C7 | H17 | H27 | 114.2° | 120.0° |
| C4 | C7 | H17 | C8 | 131.6° | 120.0° |
| C4 | C7 | H27 | C8 | 128.2° | 120.1° |
| C4 | C7 | C8 | C9 | 49.1° | 89.3° |
| C4 | C7 | C8 | C13 | 136.0° | 90.4° |
| H17 | C7 | H27 | C8 | 115.9° | 120.0° |
| H17 | C7 | C8 | C9 | 70.9° | 30.7° |
| H17 | C7 | C8 | C13 | 104.0° | 149.6° |
| H27 | C7 | C8 | C9 | 161.9° | 150.6° |
| H27 | C7 | C8 | C13 | 23.2° | 29.6° |
| C9 | C8 | C7 | C13 | 174.9° | 179.7° |
| C9 | C8 | C13 | H13 | 177.5° | 180.0° |
| C9 | C8 | C13 | C12 | 2.5° | 0.0° |
| C8 | C9 | C10 | C11 | 0.3° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| C8 | C9 | C10 | H10 | 179.7° | 180.0° |
| C7 | C8 | C13 | H13 | 2.7° | 0.3° |
| C7 | C8 | C13 | C12 | 177.3° | 179.7° |
| C7 | C8 | C9 | C10 | 176.3° | 179.7° |
| C7 | C8 | C9 | H9 | 3.7° | 0.0° |
| C8 | C13 | H13 | C12 | 180.0° | 180.0° |
| C8 | C13 | C12 | C11 | 1.1° | 0.1° |
| C8 | C13 | C12 | C14 | 175.9° | 180.0° |
| C13 | C8 | C9 | C10 | 1.8° | 0.0° |
| C13 | C8 | C9 | H9 | 178.2° | 179.7° |
| H13 | C13 | C12 | C11 | 178.9° | 180.0° |
| H13 | C13 | C12 | C14 | 4.1° | 0.1° |
| C11 | C12 | C13 | C14 | 177.1° | 179.9° |
| C11 | C12 | C14 | C15 | 110.3° | 120.1° |
| C11 | C12 | C14 | H14 | 9.3° | 0.1° |
| C11 | C12 | C14 | C16 | 125.4° | 120.0° |
| C12 | C11 | C10 | O4 | 179.3° | 179.9° |
| C12 | C11 | O4 | HO4 | 59.0° | 89.9° |
| C12 | C11 | C10 | C9 | 1.6° | 0.0° |
| C12 | C11 | C10 | H10 | 178.4° | 180.0° |
| C13 | C12 | C14 | C15 | 66.7° | 60.0° |
| C13 | C12 | C14 | H14 | 173.7° | 180.0° |
| C13 | C12 | C14 | C16 | 57.6° | 59.9° |
| C13 | C12 | C11 | C10 | 0.9° | 0.1° |
| C13 | C12 | C11 | O4 | 178.4° | 180.0° |
| C12 | C14 | C15 | H14 | 118.0° | 120.0° |
| C12 | C14 | C15 | C16 | 125.7° | 120.0° |
| C12 | C14 | H14 | C16 | 121.5° | 120.1° |
| C12 | C14 | C16 | H116 | 51.1° | 59.9° |
| C12 | C14 | C16 | H216 | 171.1° | 180.0° |
| C12 | C14 | C16 | H316 | 68.8° | 60.1° |
| C12 | C14 | C15 | H115 | 18.2° | 60.0° |
| C12 | C14 | C15 | H215 | 138.2° | 180.0° |
| C12 | C14 | C15 | H315 | 101.8° | 60.0° |
| C14 | C12 | C11 | C10 | 178.0° | 180.0° |
| C14 | C12 | C11 | O4 | 1.2° | 0.1° |
| C15 | C14 | H14 | C16 | 119.9° | 120.0° |
| C15 | C14 | C16 | H116 | 71.9° | 60.0° |
| C15 | C14 | C16 | H216 | 48.1° | 60.1° |
| C15 | C14 | C16 | H316 | 168.2° | 180.0° |
| C14 | C15 | H115 | H215 | 120.0° | 120.0° |
| C14 | C15 | H115 | H315 | 120.0° | 120.0° |
| C14 | C15 | H215 | H315 | 120.0° | 120.0° |
| H14 | C14 | C16 | H116 | 168.7° | 179.9° |
| H14 | C14 | C16 | H216 | 71.3° | 60.0° |
| H14 | C14 | C16 | H316 | 48.7° | 60.0° |
| H14 | C14 | C15 | H115 | 99.8° | 60.0° |
| H14 | C14 | C15 | H215 | 20.2° | 60.0° |
| H14 | C14 | C15 | H315 | 140.2° | 180.0° |
| C14 | C16 | H116 | H216 | 120.0° | 120.1° |
| C14 | C16 | H116 | H316 | 120.0° | 120.0° |
| C14 | C16 | H216 | H316 | 120.0° | 120.0° |
| C16 | C14 | C15 | H115 | 143.9° | 180.0° |
| C16 | C14 | C15 | H215 | 96.1° | 60.1° |
| C16 | C14 | C15 | H315 | 23.9° | 60.0° |
| H116 | C16 | H216 | H316 | 120.0° | 119.9° |
| H115 | C15 | H215 | H315 | 120.0° | 120.0° |
| C10 | C11 | O4 | HO4 | 121.8° | 90.0° |
| C11 | C10 | C9 | H10 | 180.0° | 180.0° |
| C11 | C10 | C9 | H9 | 179.7° | 179.7° |
| O4 | C11 | C10 | C9 | 177.7° | 179.9° |
| O4 | C11 | C10 | H10 | 2.3° | 0.0° |
| H10 | C10 | C9 | H9 | 0.3° | 0.3° |
