R82
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O2 | sing | 1.43Å | 1.45Å | |
| O2 | C3 | sing | 1.36Å | 1.39Å | |
| C3 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C10 | doub | 1.39Å | 1.44Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | O6 | sing | 1.36Å | 1.41Å | |
| C5 | C8 | sing | 1.39Å | 1.43Å | Aromatic |
| O6 | C7 | sing | 1.43Å | 1.45Å | |
| C8 | C9 | doub | 1.38Å | 1.44Å | Aromatic |
| C8 | S15 | sing | 1.76Å | 1.80Å | |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N11 | sing | 1.40Å | 1.45Å | |
| N11 | C12 | sing | 1.35Å | 1.35Å | |
| C12 | O13 | doub | 1.21Å | 1.22Å | |
| C12 | C14 | sing | 1.51Å | 1.50Å | |
| S15 | O16 | doub | 1.42Å | 1.44Å | |
| S15 | O17 | doub | 1.42Å | 1.42Å | |
| S15 | N18 | sing | 1.66Å | 1.66Å | |
| N18 | C19 | sing | 1.47Å | 1.49Å | |
| N18 | C27 | sing | 1.40Å | 1.41Å | |
| C19 | C20 | sing | 1.53Å | 1.53Å | |
| C19 | C21 | sing | 1.54Å | 1.56Å | |
| C21 | C22 | sing | 1.51Å | 1.54Å | |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C27 | sing | 1.39Å | 1.42Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.36Å | Aromatic |
| C26 | C27 | doub | 1.40Å | 1.42Å | Aromatic |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C1 | H13C | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H71C | sing | 1.09Å | 1.10Å | |
| C7 | H72C | sing | 1.09Å | 1.10Å | |
| C7 | H73C | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N11 | H11 | sing | 0.97Å | 1.00Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H143 | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å | |
| C21 | H211 | sing | 1.09Å | 1.10Å | |
| C21 | H212 | sing | 1.09Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O2 | C3 | 116.0° | 117.0° |
| O2 | C1 | H11C | 109.5° | 109.5° |
| O2 | C1 | H12C | 109.5° | 109.5° |
| O2 | C1 | H13C | 109.5° | 109.5° |
| O2 | C3 | C4 | 120.5° | 120.0° |
| O2 | C3 | C10 | 118.1° | 120.1° |
| C4 | C3 | C10 | 121.4° | 119.9° |
| C3 | C4 | C5 | 120.8° | 119.9° |
| C3 | C4 | H4 | 119.6° | 120.0° |
| C3 | C10 | C9 | 118.8° | 120.0° |
| C3 | C10 | N11 | 119.6° | 120.0° |
| C4 | C5 | O6 | 120.1° | 119.9° |
| C4 | C5 | C8 | 118.1° | 120.1° |
| C5 | C4 | H4 | 119.6° | 120.0° |
| O6 | C5 | C8 | 121.8° | 120.0° |
| C5 | O6 | C7 | 119.5° | 117.0° |
| C5 | C8 | C9 | 121.5° | 120.1° |
| C5 | C8 | S15 | 122.1° | 120.0° |
| O6 | C7 | H71C | 109.5° | 109.5° |
| O6 | C7 | H72C | 109.5° | 109.5° |
| O6 | C7 | H73C | 109.4° | 109.5° |
| C9 | C8 | S15 | 116.2° | 119.9° |
| C8 | C9 | C10 | 119.3° | 120.0° |
| C8 | C9 | H9 | 120.4° | 119.9° |
| C8 | S15 | O16 | 110.3° | 106.4° |
| C8 | S15 | O17 | 102.6° | 106.4° |
| C8 | S15 | N18 | 99.6° | 107.2° |
| C9 | C10 | N11 | 121.4° | 120.0° |
| C10 | C9 | H9 | 120.3° | 120.0° |
| C10 | N11 | C12 | 125.4° | 120.0° |
| C10 | N11 | H11 | 117.3° | 120.0° |
| N11 | C12 | O13 | 122.2° | 120.0° |
| N11 | C12 | C14 | 117.3° | 120.0° |
| C12 | N11 | H11 | 117.3° | 120.0° |
| O13 | C12 | C14 | 120.5° | 120.0° |
| C12 | C14 | H141 | 109.5° | 109.5° |
| C12 | C14 | H142 | 109.4° | 109.5° |
| C12 | C14 | H143 | 109.4° | 109.5° |
| O16 | S15 | O17 | 126.6° | 123.1° |
| O16 | S15 | N18 | 110.1° | 106.4° |
| O17 | S15 | N18 | 104.2° | 106.4° |
| S15 | N18 | C19 | 123.6° | 125.0° |
| S15 | N18 | C27 | 123.9° | 124.9° |
| C19 | N18 | C27 | 110.8° | 110.1° |
| N18 | C19 | C20 | 115.8° | 110.3° |
| N18 | C19 | C21 | 101.2° | 105.2° |
| N18 | C19 | H19 | 108.4° | 110.3° |
| N18 | C27 | C22 | 108.8° | 111.6° |
| N18 | C27 | C26 | 132.6° | 129.4° |
| C20 | C19 | C21 | 115.5° | 110.3° |
| C20 | C19 | H19 | 107.9° | 110.3° |
| C19 | C20 | H201 | 109.5° | 109.5° |
| C19 | C20 | H202 | 109.5° | 109.5° |
| C19 | C20 | H203 | 109.5° | 109.5° |
| C19 | C21 | C22 | 104.4° | 104.6° |
| C21 | C19 | H19 | 107.6° | 110.4° |
| C19 | C21 | H211 | 110.7° | 110.4° |
| C19 | C21 | H212 | 110.7° | 110.4° |
| C21 | C22 | C23 | 132.1° | 131.0° |
| C21 | C22 | C27 | 108.0° | 108.5° |
| C22 | C21 | H211 | 110.7° | 110.5° |
| C22 | C21 | H212 | 110.7° | 110.4° |
| C23 | C22 | C27 | 119.9° | 120.5° |
| C22 | C23 | C24 | 119.9° | 120.1° |
| C22 | C23 | H23 | 120.1° | 119.9° |
| C22 | C27 | C26 | 118.5° | 119.0° |
| C23 | C24 | C25 | 119.9° | 119.9° |
| C24 | C23 | H23 | 120.0° | 120.0° |
| C23 | C24 | H24 | 120.0° | 120.1° |
| C24 | C25 | C26 | 120.8° | 120.2° |
| C25 | C24 | H24 | 120.0° | 120.1° |
| C24 | C25 | H25 | 119.6° | 119.9° |
| C25 | C26 | C27 | 120.9° | 120.3° |
| C26 | C25 | H25 | 119.6° | 119.9° |
| C25 | C26 | H26 | 119.5° | 119.9° |
| C27 | C26 | H26 | 119.6° | 119.8° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H11C | C1 | H13C | 109.5° | 109.4° |
| H12C | C1 | H13C | 109.4° | 109.5° |
| H71C | C7 | H72C | 109.5° | 109.4° |
| H71C | C7 | H73C | 109.5° | 109.5° |
| H72C | C7 | H73C | 109.5° | 109.4° |
| H141 | C14 | H142 | 109.5° | 109.4° |
| H141 | C14 | H143 | 109.5° | 109.4° |
| H142 | C14 | H143 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.4° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.5° |
| H211 | C21 | H212 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O2 | C3 | C4 | 11.0° | 0.1° |
| C1 | O2 | C3 | C10 | 169.4° | 179.7° |
| O2 | C1 | H11C | H12C | 120.0° | 120.0° |
| O2 | C1 | H11C | H13C | 120.0° | 120.0° |
| O2 | C1 | H12C | H13C | 120.0° | 120.0° |
| O2 | C3 | C4 | C10 | 179.6° | 179.8° |
| O2 | C3 | C4 | C5 | 177.0° | 180.0° |
| O2 | C3 | C10 | C9 | 176.4° | 179.7° |
| O2 | C3 | C10 | N11 | 0.8° | 0.0° |
| C3 | O2 | C1 | H11C | 180.0° | 60.0° |
| C3 | O2 | C1 | H12C | 60.0° | 60.0° |
| C3 | O2 | C1 | H13C | 60.0° | 180.0° |
| O2 | C3 | C4 | H4 | 3.0° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | O6 | 179.4° | 180.0° |
| C3 | C4 | C5 | C8 | 2.3° | 0.0° |
| C4 | C3 | C10 | C9 | 3.2° | 0.5° |
| C4 | C3 | C10 | N11 | 178.8° | 179.8° |
| C10 | C3 | C4 | C5 | 2.6° | 0.2° |
| C3 | C10 | C9 | C8 | 3.5° | 0.5° |
| C3 | C10 | C9 | N11 | 175.5° | 179.7° |
| C3 | C10 | N11 | C12 | 157.7° | 146.2° |
| C10 | C3 | C4 | H4 | 177.4° | 179.8° |
| C3 | C10 | C9 | H9 | 176.6° | 179.7° |
| C3 | C10 | N11 | H11 | 22.3° | 33.8° |
| C4 | C5 | O6 | C8 | 177.0° | 180.0° |
| C4 | C5 | O6 | C7 | 8.5° | 5.1° |
| C4 | C5 | C8 | C9 | 2.7° | 0.0° |
| C4 | C5 | C8 | S15 | 177.0° | 180.0° |
| O6 | C5 | C8 | C9 | 179.8° | 180.0° |
| O6 | C5 | C8 | S15 | 5.9° | 0.0° |
| O6 | C5 | C4 | H4 | 0.5° | 0.0° |
| C5 | O6 | C7 | H71C | 180.0° | 59.9° |
| C5 | O6 | C7 | H72C | 60.0° | 60.0° |
| C5 | O6 | C7 | H73C | 60.0° | 180.0° |
| C8 | C5 | O6 | C7 | 174.4° | 174.9° |
| C5 | C8 | C9 | S15 | 174.6° | 180.0° |
| C5 | C8 | C9 | C10 | 3.4° | 0.3° |
| C5 | C8 | S15 | O16 | 58.8° | 47.6° |
| C5 | C8 | S15 | O17 | 164.0° | 179.5° |
| C5 | C8 | S15 | N18 | 57.0° | 65.9° |
| C8 | C5 | C4 | H4 | 177.7° | 180.0° |
| C5 | C8 | C9 | H9 | 176.7° | 180.0° |
| O6 | C7 | H71C | H72C | 120.0° | 120.0° |
| O6 | C7 | H71C | H73C | 120.0° | 120.1° |
| O6 | C7 | H72C | H73C | 120.0° | 120.0° |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| C8 | C9 | C10 | N11 | 179.0° | 179.7° |
| C9 | C8 | S15 | O16 | 126.7° | 132.4° |
| C9 | C8 | S15 | O17 | 10.6° | 0.5° |
| C9 | C8 | S15 | N18 | 117.6° | 114.1° |
| S15 | C8 | C9 | C10 | 178.0° | 179.7° |
| C8 | S15 | O16 | O17 | 124.4° | 123.0° |
| C8 | S15 | O16 | N18 | 109.0° | 114.1° |
| C8 | S15 | O17 | N18 | 103.5° | 114.1° |
| C8 | S15 | N18 | C19 | 117.6° | 83.5° |
| C8 | S15 | N18 | C27 | 46.4° | 96.2° |
| S15 | C8 | C9 | H9 | 2.0° | 0.0° |
| C9 | C10 | N11 | C12 | 26.8° | 34.0° |
| C9 | C10 | N11 | H11 | 153.2° | 146.0° |
| C10 | N11 | C12 | H11 | 180.0° | 180.0° |
| C10 | N11 | C12 | O13 | 2.2° | 4.8° |
| C10 | N11 | C12 | C14 | 176.6° | 175.1° |
| N11 | C10 | C9 | H9 | 1.0° | 0.0° |
| N11 | C12 | O13 | C14 | 178.7° | 179.9° |
| N11 | C12 | C14 | H141 | 178.8° | 0.0° |
| N11 | C12 | C14 | H142 | 58.8° | 120.0° |
| N11 | C12 | C14 | H143 | 61.2° | 119.9° |
| O13 | C12 | N11 | H11 | 177.8° | 175.2° |
| O13 | C12 | C14 | H141 | 0.0° | 180.0° |
| O13 | C12 | C14 | H142 | 120.0° | 60.1° |
| O13 | C12 | C14 | H143 | 120.0° | 60.0° |
| C14 | C12 | N11 | H11 | 3.4° | 4.9° |
| C12 | C14 | H141 | H142 | 120.0° | 120.0° |
| C12 | C14 | H141 | H143 | 120.0° | 120.0° |
| C12 | C14 | H142 | H143 | 120.0° | 120.1° |
| O16 | S15 | O17 | N18 | 129.0° | 122.9° |
| O16 | S15 | N18 | C19 | 1.7° | 162.9° |
| O16 | S15 | N18 | C27 | 162.3° | 17.4° |
| O17 | S15 | N18 | C19 | 136.7° | 30.0° |
| O17 | S15 | N18 | C27 | 59.3° | 150.2° |
| S15 | N18 | C19 | C27 | 165.8° | 179.7° |
| S15 | N18 | C19 | C20 | 95.2° | 61.1° |
| S15 | N18 | C19 | C21 | 139.2° | 180.0° |
| S15 | N18 | C27 | C22 | 144.8° | 179.8° |
| S15 | N18 | C27 | C26 | 30.5° | 0.7° |
| S15 | N18 | C19 | H19 | 26.2° | 61.0° |
| N18 | C19 | C20 | C21 | 118.0° | 115.8° |
| N18 | C19 | C20 | H19 | 121.6° | 122.1° |
| N18 | C19 | C21 | H19 | 113.6° | 119.0° |
| N18 | C19 | C21 | C22 | 21.7° | 0.0° |
| C19 | N18 | C27 | C22 | 21.0° | 0.4° |
| C19 | N18 | C27 | C26 | 163.8° | 179.5° |
| N18 | C19 | C20 | H201 | 180.0° | 65.7° |
| N18 | C19 | C20 | H202 | 60.0° | 174.3° |
| N18 | C19 | C20 | H203 | 60.0° | 54.3° |
| N18 | C19 | C21 | H211 | 140.9° | 118.8° |
| N18 | C19 | C21 | H212 | 97.5° | 118.8° |
| C27 | N18 | C19 | C20 | 99.0° | 119.2° |
| C27 | N18 | C19 | C21 | 26.6° | 0.3° |
| N18 | C27 | C22 | C21 | 5.3° | 0.4° |
| N18 | C27 | C22 | C23 | 176.1° | 179.7° |
| N18 | C27 | C22 | C26 | 176.0° | 179.2° |
| N18 | C27 | C26 | C25 | 173.9° | 179.6° |
| C27 | N18 | C19 | H19 | 139.6° | 118.7° |
| N18 | C27 | C26 | H26 | 6.1° | 0.7° |
| C20 | C19 | C21 | H19 | 120.6° | 122.1° |
| C20 | C19 | C21 | C22 | 104.2° | 119.0° |
| C19 | C20 | H201 | H202 | 120.0° | 120.0° |
| C19 | C20 | H201 | H203 | 120.0° | 120.0° |
| C19 | C20 | H202 | H203 | 120.0° | 120.0° |
| C20 | C19 | C21 | H211 | 15.0° | 0.1° |
| C20 | C19 | C21 | H212 | 136.6° | 122.3° |
| C19 | C21 | C22 | H211 | 119.2° | 118.8° |
| C19 | C21 | C22 | H212 | 119.2° | 118.7° |
| C19 | C21 | C22 | C23 | 167.3° | 180.0° |
| C19 | C21 | C22 | C27 | 11.0° | 0.2° |
| C21 | C19 | C20 | H201 | 62.0° | 178.5° |
| C21 | C19 | C20 | H202 | 58.0° | 58.5° |
| C21 | C19 | C20 | H203 | 178.0° | 61.5° |
| C19 | C21 | H211 | H212 | 122.3° | 122.4° |
| C21 | C22 | C23 | C27 | 178.2° | 179.8° |
| C21 | C22 | C23 | C24 | 179.4° | 180.0° |
| C21 | C22 | C27 | C26 | 178.7° | 179.6° |
| C22 | C21 | C19 | H19 | 135.3° | 118.9° |
| C22 | C21 | H211 | H212 | 122.3° | 122.5° |
| C21 | C22 | C23 | H23 | 0.7° | 0.1° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 1.3° | 0.1° |
| C23 | C22 | C27 | C26 | 0.0° | 0.6° |
| C23 | C22 | C21 | H211 | 48.1° | 61.2° |
| C23 | C22 | C21 | H212 | 73.5° | 61.3° |
| C22 | C23 | C24 | H24 | 178.7° | 180.0° |
| C27 | C22 | C23 | C24 | 1.1° | 0.2° |
| C22 | C27 | C26 | C25 | 1.0° | 0.6° |
| C27 | C22 | C21 | H211 | 130.3° | 119.0° |
| C27 | C22 | C21 | H212 | 108.2° | 118.5° |
| C27 | C22 | C23 | H23 | 178.9° | 179.7° |
| C22 | C27 | C26 | H26 | 179.1° | 179.7° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 0.3° | 0.0° |
| C23 | C24 | C25 | H25 | 179.7° | 180.0° |
| C24 | C25 | C26 | H25 | 180.0° | 180.0° |
| C24 | C25 | C26 | C27 | 0.8° | 0.3° |
| C25 | C24 | C23 | H23 | 178.7° | 180.0° |
| C24 | C25 | C26 | H26 | 179.2° | 180.0° |
| C25 | C26 | C27 | H26 | 180.0° | 179.7° |
| C26 | C25 | C24 | H24 | 179.7° | 179.9° |
| C27 | C26 | C25 | H25 | 179.2° | 179.7° |
| H11C | C1 | H12C | H13C | 119.9° | 120.0° |
| H71C | C7 | H72C | H73C | 120.0° | 120.0° |
| H141 | C14 | H142 | H143 | 120.0° | 119.9° |
| H19 | C19 | C20 | H201 | 58.4° | 56.3° |
| H19 | C19 | C20 | H202 | 178.4° | 63.7° |
| H19 | C19 | C20 | H203 | 61.6° | 176.4° |
| H19 | C19 | C21 | H211 | 105.5° | 122.2° |
| H19 | C19 | C21 | H212 | 16.1° | 0.2° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
| H23 | C23 | C24 | H24 | 1.3° | 0.1° |
| H24 | C24 | C25 | H25 | 0.3° | 0.1° |
| H25 | C25 | C26 | H26 | 0.8° | 0.0° |
