442
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C8 | sing | 1.43Å | 1.26Å | |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C8 | O2 | sing | 1.43Å | 1.26Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| C8 | H8 | sing | 1.09Å | 1.12Å | |
| O2 | HO2 | sing | 0.97Å | 0.95Å | |
| C7 | C5 | sing | 1.51Å | 1.53Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.12Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.10Å | |
| C4 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.10Å | |
| C3 | BR2 | sing | 1.89Å | 1.88Å | |
| C3 | C2 | doub | 1.39Å | 1.46Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.47Å | Aromatic |
| C2 | O4 | sing | 1.36Å | 1.38Å | |
| C1 | BR1 | sing | 1.89Å | 1.87Å | |
| O4 | C11 | sing | 1.36Å | 1.38Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.10Å | |
| C13 | C14 | doub | 1.39Å | 1.49Å | Aromatic |
| C13 | C17 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | sing | 1.39Å | 1.38Å | Aromatic |
| C14 | O | sing | 1.36Å | 1.32Å | |
| C15 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| O | HO | sing | 0.97Å | 0.95Å | |
| C17 | O1 | sing | 1.43Å | 1.24Å | |
| C17 | N28 | sing | 1.47Å | 1.32Å | |
| C17 | H17 | sing | 1.09Å | 1.12Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| N28 | C29 | sing | 1.47Å | 1.44Å | |
| N28 | H28 | sing | 1.01Å | 1.02Å | |
| C29 | C30 | sing | 1.53Å | 1.54Å | |
| C29 | H291 | sing | 1.09Å | 1.11Å | |
| C29 | H292 | sing | 1.09Å | 1.12Å | |
| C30 | C31 | sing | 1.51Å | 1.50Å | |
| C30 | H301 | sing | 1.09Å | 1.11Å | |
| C30 | H302 | sing | 1.09Å | 1.11Å | |
| C31 | C36 | sing | 1.38Å | 1.38Å | Aromatic |
| C31 | C32 | doub | 1.38Å | 1.38Å | Aromatic |
| C36 | C35 | doub | 1.38Å | 1.38Å | Aromatic |
| C36 | H36 | sing | 1.08Å | 1.10Å | |
| C35 | C34 | sing | 1.38Å | 1.38Å | Aromatic |
| C35 | H35 | sing | 1.08Å | 1.10Å | |
| C32 | C33 | sing | 1.38Å | 1.39Å | Aromatic |
| C32 | H32 | sing | 1.08Å | 1.10Å | |
| C33 | C34 | doub | 1.38Å | 1.39Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.10Å | |
| C34 | H34 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | O3 | HO3 | 123.5° | 106.9° |
| O3 | C8 | O2 | 123.5° | 109.5° |
| O3 | C8 | C7 | 115.1° | 109.6° |
| O3 | C8 | H8 | 109.1° | 109.4° |
| O2 | C8 | C7 | 121.5° | 109.5° |
| O2 | C8 | H8 | 14.4° | 109.5° |
| C8 | O2 | HO2 | 123.5° | 106.8° |
| C7 | C8 | H8 | 135.9° | 109.4° |
| C8 | C7 | C5 | 106.1° | 109.5° |
| C8 | C7 | H71 | 113.5° | 109.4° |
| C8 | C7 | H72 | 113.5° | 109.5° |
| C5 | C7 | H71 | 113.5° | 109.5° |
| C5 | C7 | H72 | 113.5° | 109.5° |
| C7 | C5 | C6 | 116.9° | 119.9° |
| C7 | C5 | C4 | 123.0° | 120.0° |
| H71 | C7 | H72 | 97.0° | 109.5° |
| C6 | C5 | C4 | 119.7° | 120.1° |
| C5 | C6 | C1 | 121.8° | 120.0° |
| C5 | C6 | H6 | 119.2° | 120.0° |
| C5 | C4 | C3 | 121.5° | 120.1° |
| C5 | C4 | H4 | 119.6° | 119.9° |
| C1 | C6 | H6 | 119.1° | 120.0° |
| C6 | C1 | C2 | 120.3° | 120.0° |
| C6 | C1 | BR1 | 121.5° | 120.0° |
| C3 | C4 | H4 | 119.0° | 120.0° |
| C4 | C3 | BR2 | 126.5° | 120.1° |
| C4 | C3 | C2 | 120.1° | 119.9° |
| BR2 | C3 | C2 | 113.4° | 120.0° |
| C3 | C2 | C1 | 116.7° | 119.8° |
| C3 | C2 | O4 | 120.6° | 120.0° |
| C1 | C2 | O4 | 122.7° | 120.1° |
| C2 | C1 | BR1 | 118.2° | 120.0° |
| C2 | O4 | C11 | 118.2° | 106.8° |
| O4 | C11 | C12 | 120.5° | 120.1° |
| O4 | C11 | C16 | 119.3° | 120.0° |
| C12 | C11 | C16 | 120.3° | 119.9° |
| C11 | C12 | C13 | 120.2° | 120.1° |
| C11 | C12 | H12 | 120.2° | 119.9° |
| C11 | C16 | C15 | 121.5° | 120.0° |
| C11 | C16 | H16 | 119.9° | 119.9° |
| C13 | C12 | H12 | 119.6° | 120.0° |
| C12 | C13 | C14 | 118.6° | 119.9° |
| C12 | C13 | C17 | 121.4° | 120.0° |
| C14 | C13 | C17 | 119.9° | 120.0° |
| C13 | C14 | C15 | 119.7° | 120.0° |
| C13 | C14 | O | 121.6° | 119.9° |
| C13 | C17 | O1 | 122.8° | 109.5° |
| C13 | C17 | N28 | 117.5° | 109.5° |
| C13 | C17 | H17 | 85.1° | 109.5° |
| C15 | C14 | O | 118.7° | 120.0° |
| C14 | C15 | C16 | 119.8° | 120.0° |
| C14 | C15 | H15 | 119.8° | 120.0° |
| C14 | O | HO | 121.6° | 106.8° |
| C16 | C15 | H15 | 120.4° | 120.0° |
| C15 | C16 | H16 | 118.6° | 120.0° |
| O1 | C17 | N28 | 119.7° | 109.5° |
| O1 | C17 | H17 | 37.8° | 109.5° |
| C17 | O1 | HO1 | 122.8° | 106.8° |
| N28 | C17 | H17 | 157.3° | 109.4° |
| C17 | N28 | C29 | 116.7° | 106.8° |
| C17 | N28 | H28 | 109.6° | 106.7° |
| C29 | N28 | H28 | 109.6° | 106.7° |
| N28 | C29 | C30 | 117.0° | 109.5° |
| N28 | C29 | H291 | 109.5° | 109.5° |
| N28 | C29 | H292 | 109.5° | 109.5° |
| C30 | C29 | H291 | 109.5° | 109.5° |
| C30 | C29 | H292 | 109.5° | 109.4° |
| C29 | C30 | C31 | 99.2° | 109.5° |
| C29 | C30 | H301 | 116.1° | 109.5° |
| C29 | C30 | H302 | 116.1° | 109.4° |
| H291 | C29 | H292 | 100.7° | 109.4° |
| C31 | C30 | H301 | 116.2° | 109.5° |
| C31 | C30 | H302 | 116.1° | 109.4° |
| C30 | C31 | C36 | 118.0° | 120.0° |
| C30 | C31 | C32 | 120.4° | 120.0° |
| H301 | C30 | H302 | 94.3° | 109.4° |
| C36 | C31 | C32 | 121.0° | 119.9° |
| C31 | C36 | C35 | 119.7° | 120.0° |
| C31 | C36 | H36 | 120.0° | 119.9° |
| C31 | C32 | C33 | 119.2° | 120.1° |
| C31 | C32 | H32 | 120.2° | 120.0° |
| C35 | C36 | H36 | 120.2° | 120.1° |
| C36 | C35 | C34 | 120.2° | 120.1° |
| C36 | C35 | H35 | 119.9° | 119.9° |
| C34 | C35 | H35 | 119.9° | 120.0° |
| C35 | C34 | C33 | 119.8° | 119.9° |
| C35 | C34 | H34 | 119.8° | 120.1° |
| C33 | C32 | H32 | 120.6° | 119.9° |
| C32 | C33 | C34 | 120.1° | 120.0° |
| C32 | C33 | H33 | 119.8° | 120.1° |
| C34 | C33 | H33 | 120.1° | 119.9° |
| C33 | C34 | H34 | 120.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C8 | O2 | C7 | 180.0° | 120.1° |
| O3 | C8 | O2 | H8 | 0.1° | 119.9° |
| O3 | C8 | C7 | H8 | 180.0° | 119.9° |
| O3 | C8 | O2 | HO2 | 180.0° | 60.0° |
| O3 | C8 | C7 | C5 | 147.7° | 180.0° |
| O3 | C8 | C7 | H71 | 87.1° | 60.1° |
| O3 | C8 | C7 | H72 | 22.4° | 59.9° |
| HO3 | O3 | C8 | O2 | 180.0° | 59.9° |
| HO3 | O3 | C8 | C7 | 0.0° | 180.0° |
| HO3 | O3 | C8 | H8 | 180.0° | 60.1° |
| O2 | C8 | C7 | H8 | 0.0° | 120.0° |
| O2 | C8 | C7 | C5 | 32.3° | 60.0° |
| O2 | C8 | C7 | H71 | 92.9° | 60.0° |
| O2 | C8 | C7 | H72 | 157.6° | 180.0° |
| C7 | C8 | O2 | HO2 | 0.0° | 60.1° |
| C8 | C7 | C5 | H71 | 125.3° | 120.0° |
| C8 | C7 | C5 | H72 | 125.2° | 120.0° |
| C8 | C7 | H71 | H72 | 119.4° | 119.9° |
| C8 | C7 | C5 | C6 | 79.4° | 90.3° |
| C8 | C7 | C5 | C4 | 93.5° | 90.0° |
| H8 | C8 | O2 | HO2 | 179.9° | 180.0° |
| H8 | C8 | C7 | C5 | 32.3° | 60.0° |
| H8 | C8 | C7 | H71 | 93.0° | NaN° |
| H8 | C8 | C7 | H72 | 157.6° | 60.1° |
| C5 | C7 | H71 | H72 | 119.4° | 120.0° |
| C7 | C5 | C6 | C4 | 173.1° | 179.7° |
| C7 | C5 | C6 | C1 | 174.5° | 179.7° |
| C7 | C5 | C6 | H6 | 5.5° | 0.4° |
| C7 | C5 | C4 | C3 | 174.4° | 180.0° |
| C7 | C5 | C4 | H4 | 5.6° | 0.0° |
| H71 | C7 | C5 | C6 | 155.3° | 149.7° |
| H71 | C7 | C5 | C4 | 31.8° | 30.0° |
| H72 | C7 | C5 | C6 | 45.8° | 29.7° |
| H72 | C7 | C5 | C4 | 141.3° | 150.0° |
| C5 | C6 | C1 | H6 | 180.0° | 179.4° |
| C6 | C5 | C4 | C3 | 1.7° | 0.3° |
| C6 | C5 | C4 | H4 | 178.3° | 179.7° |
| C5 | C6 | C1 | C2 | 0.7° | 0.6° |
| C5 | C6 | C1 | BR1 | 179.7° | 179.7° |
| C4 | C5 | C6 | C1 | 1.3° | 0.6° |
| C4 | C5 | C6 | H6 | 178.7° | 180.0° |
| C5 | C4 | C3 | H4 | 180.0° | 180.0° |
| C5 | C4 | C3 | BR2 | 179.8° | 180.0° |
| C5 | C4 | C3 | C2 | 1.5° | 0.0° |
| C6 | C1 | C2 | C3 | 0.5° | 0.3° |
| C6 | C1 | C2 | BR1 | 179.7° | 179.8° |
| C6 | C1 | C2 | O4 | 178.4° | 179.7° |
| H6 | C6 | C1 | C2 | 179.3° | 179.9° |
| H6 | C6 | C1 | BR1 | 0.4° | 0.3° |
| C4 | C3 | BR2 | C2 | 178.8° | 180.0° |
| C4 | C3 | C2 | C1 | 0.8° | 0.0° |
| C4 | C3 | C2 | O4 | 178.8° | 180.0° |
| H4 | C4 | C3 | BR2 | 0.2° | 0.0° |
| H4 | C4 | C3 | C2 | 178.5° | 180.0° |
| BR2 | C3 | C2 | C1 | 179.7° | 180.0° |
| BR2 | C3 | C2 | O4 | 2.3° | 0.0° |
| C3 | C2 | C1 | O4 | 177.9° | 180.0° |
| C3 | C2 | C1 | BR1 | 179.9° | 180.0° |
| C3 | C2 | O4 | C11 | 97.4° | 90.0° |
| C1 | C2 | O4 | C11 | 80.4° | 90.0° |
| O4 | C2 | C1 | BR1 | 2.0° | 0.0° |
| C2 | O4 | C11 | C12 | 153.6° | 179.7° |
| C2 | O4 | C11 | C16 | 26.3° | 0.0° |
| O4 | C11 | C12 | C16 | 180.0° | 179.7° |
| O4 | C11 | C12 | C13 | 179.5° | 179.8° |
| O4 | C11 | C12 | H12 | 0.4° | 0.3° |
| O4 | C11 | C16 | C15 | 179.4° | 180.0° |
| O4 | C11 | C16 | H16 | 0.6° | 0.1° |
| C11 | C12 | C13 | H12 | 180.0° | 179.5° |
| C11 | C12 | C13 | C14 | 0.2° | 0.5° |
| C11 | C12 | C13 | C17 | 178.8° | 179.8° |
| C12 | C11 | C16 | C15 | 0.6° | 0.3° |
| C12 | C11 | C16 | H16 | 179.4° | 179.8° |
| C16 | C11 | C12 | C13 | 0.5° | 0.5° |
| C16 | C11 | C12 | H12 | 179.5° | 180.0° |
| C11 | C16 | C15 | C14 | 0.4° | 0.0° |
| C11 | C16 | C15 | H16 | 180.0° | 179.9° |
| C11 | C16 | C15 | H15 | 179.6° | 180.0° |
| C12 | C13 | C14 | C17 | 178.7° | 179.7° |
| C12 | C13 | C14 | C15 | 0.0° | 0.2° |
| C12 | C13 | C14 | O | 179.0° | 179.7° |
| C12 | C13 | C17 | O1 | 26.0° | 89.7° |
| C12 | C13 | C17 | N28 | 153.9° | 30.3° |
| C12 | C13 | C17 | H17 | 28.0° | 150.2° |
| H12 | C12 | C13 | C14 | 179.8° | 180.0° |
| H12 | C12 | C13 | C17 | 1.2° | 0.3° |
| C13 | C14 | C15 | O | 179.1° | 180.0° |
| C13 | C14 | C15 | C16 | 0.1° | 0.0° |
| C13 | C14 | C15 | H15 | 179.9° | 179.9° |
| C13 | C14 | O | HO | 180.0° | 90.0° |
| C14 | C13 | C17 | O1 | 155.4° | 90.0° |
| C14 | C13 | C17 | N28 | 24.7° | 150.0° |
| C14 | C13 | C17 | H17 | 153.4° | 30.0° |
| C17 | C13 | C14 | C15 | 178.7° | 180.0° |
| C17 | C13 | C14 | O | 0.4° | 0.0° |
| C13 | C17 | O1 | N28 | 179.9° | 120.0° |
| C13 | C17 | O1 | H17 | 3.2° | 120.0° |
| C13 | C17 | N28 | H17 | 175.2° | 119.9° |
| C13 | C17 | O1 | HO1 | 180.0° | 59.9° |
| C13 | C17 | N28 | C29 | 139.6° | 150.0° |
| C13 | C17 | N28 | H28 | 14.4° | 96.2° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | H16 | 179.6° | 179.9° |
| C15 | C14 | O | HO | 0.9° | 90.0° |
| O | C14 | C15 | C16 | 179.0° | 180.0° |
| O | C14 | C15 | H15 | 1.0° | 0.0° |
| H15 | C15 | C16 | H16 | 0.4° | 0.1° |
| O1 | C17 | N28 | H17 | 4.9° | 120.0° |
| O1 | C17 | N28 | C29 | 40.5° | 89.9° |
| O1 | C17 | N28 | H28 | 165.7° | 23.8° |
| N28 | C17 | O1 | HO1 | 0.1° | 60.1° |
| C17 | N28 | C29 | H28 | 125.2° | 113.8° |
| C17 | N28 | C29 | C30 | 175.4° | 179.9° |
| C17 | N28 | C29 | H291 | 59.4° | 60.0° |
| C17 | N28 | C29 | H292 | 50.1° | 60.0° |
| H17 | C17 | O1 | HO1 | 176.8° | 180.0° |
| H17 | C17 | N28 | C29 | 35.6° | 30.0° |
| H17 | C17 | N28 | H28 | 160.8° | 143.8° |
| N28 | C29 | C30 | H291 | 125.3° | 120.1° |
| N28 | C29 | C30 | H292 | 125.3° | 120.0° |
| N28 | C29 | H291 | H292 | 115.2° | 120.0° |
| N28 | C29 | C30 | C31 | 95.5° | 180.0° |
| N28 | C29 | C30 | H301 | 29.8° | 60.0° |
| N28 | C29 | C30 | H302 | 139.3° | 60.0° |
| H28 | N28 | C29 | C30 | 50.2° | 66.1° |
| H28 | N28 | C29 | H291 | 175.4° | 173.8° |
| H28 | N28 | C29 | H292 | 75.1° | 53.8° |
| C30 | C29 | H291 | H292 | 115.3° | 119.9° |
| C29 | C30 | C31 | H301 | 125.3° | 120.1° |
| C29 | C30 | C31 | H302 | 125.3° | 120.0° |
| C29 | C30 | H301 | H302 | 121.9° | 120.0° |
| C29 | C30 | C31 | C36 | 78.3° | 90.2° |
| C29 | C30 | C31 | C32 | 92.8° | 90.1° |
| H291 | C29 | C30 | C31 | 139.3° | 59.9° |
| H291 | C29 | C30 | H301 | 95.4° | 180.0° |
| H291 | C29 | C30 | H302 | 14.0° | 60.1° |
| H292 | C29 | C30 | C31 | 29.8° | 60.0° |
| H292 | C29 | C30 | H301 | 155.1° | 60.0° |
| H292 | C29 | C30 | H302 | 95.5° | 180.0° |
| C31 | C30 | H301 | H302 | 121.9° | 119.9° |
| C30 | C31 | C36 | C32 | 171.1° | 179.7° |
| C30 | C31 | C36 | C35 | 173.6° | 179.8° |
| C30 | C31 | C36 | H36 | 6.3° | 0.2° |
| C30 | C31 | C32 | C33 | 172.8° | 180.0° |
| C30 | C31 | C32 | H32 | 7.2° | 0.1° |
| H301 | C30 | C31 | C36 | 156.4° | 149.7° |
| H301 | C30 | C31 | C32 | 32.5° | 30.0° |
| H302 | C30 | C31 | C36 | 46.9° | 29.7° |
| H302 | C30 | C31 | C32 | 142.0° | 150.0° |
| C31 | C36 | C35 | H36 | 180.0° | 179.6° |
| C31 | C36 | C35 | C34 | 1.7° | 0.4° |
| C31 | C36 | C35 | H35 | 178.3° | 179.7° |
| C36 | C31 | C32 | C33 | 2.0° | 0.3° |
| C36 | C31 | C32 | H32 | 178.0° | 179.8° |
| C32 | C31 | C36 | C35 | 2.6° | 0.5° |
| C32 | C31 | C36 | H36 | 177.4° | 179.9° |
| C31 | C32 | C33 | H32 | 180.0° | 179.9° |
| C31 | C32 | C33 | C34 | 0.5° | 0.1° |
| C31 | C32 | C33 | H33 | 179.5° | 179.9° |
| C36 | C35 | C34 | H35 | 180.0° | 179.9° |
| C36 | C35 | C34 | C33 | 0.2° | 0.1° |
| C36 | C35 | C34 | H34 | 179.8° | 179.8° |
| H36 | C36 | C35 | C34 | 178.3° | 180.0° |
| H36 | C36 | C35 | H35 | 1.7° | 0.1° |
| C35 | C34 | C33 | C32 | 0.4° | 0.0° |
| C35 | C34 | C33 | H34 | 180.0° | 179.9° |
| C35 | C34 | C33 | H33 | 179.6° | 180.0° |
| H35 | C35 | C34 | C33 | 179.7° | 180.0° |
| H35 | C35 | C34 | H34 | 0.2° | 0.2° |
| C32 | C33 | C34 | H33 | 180.0° | 180.0° |
| C32 | C33 | C34 | H34 | 179.6° | 179.9° |
| H32 | C32 | C33 | C34 | 179.5° | 180.0° |
| H32 | C32 | C33 | H33 | 0.5° | 0.0° |
| H33 | C33 | C34 | H34 | 0.4° | 0.1° |
