049
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C1 | C6 | sing | 1.38Å | 1.43Å | Aromatic |
| C6 | C8 | sing | 1.51Å | 1.41Å | |
| C9 | C7 | sing | 1.53Å | 1.46Å | |
| C7 | C8 | sing | 1.53Å | 1.35Å | |
| C7 | N22 | sing | 1.47Å | 1.49Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | C10 | sing | 1.53Å | 1.59Å | |
| C12 | C10 | sing | 1.53Å | 1.59Å | |
| C10 | C11 | sing | 1.53Å | 1.55Å | |
| C10 | O13 | sing | 1.43Å | 1.40Å | |
| O21 | C9 | sing | 1.43Å | 1.42Å | |
| O21 | HO21 | sing | 0.97Å | 0.95Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | O13 | sing | 1.43Å | 1.41Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | sing | 1.09Å | 1.10Å | |
| N22 | C23 | sing | 1.35Å | 1.37Å | |
| N22 | HN22 | sing | 0.97Å | 1.00Å | |
| C23 | C18 | sing | 1.51Å | 1.51Å | |
| C23 | O49 | doub | 1.21Å | 1.22Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 120.1° | 120.0° |
| C3 | C4 | H4 | 120.0° | 120.0° |
| C4 | C3 | C2 | 119.9° | 120.0° |
| C4 | C3 | H3 | 120.1° | 120.0° |
| C5 | C4 | H4 | 120.0° | 120.0° |
| C4 | C5 | C6 | 120.3° | 120.0° |
| C4 | C5 | H5 | 119.9° | 120.0° |
| C6 | C5 | H5 | 119.8° | 120.0° |
| C5 | C6 | C1 | 119.2° | 120.0° |
| C5 | C6 | C8 | 121.1° | 120.0° |
| C1 | C6 | C8 | 119.7° | 120.0° |
| C6 | C1 | C2 | 120.5° | 120.0° |
| C6 | C1 | H1 | 119.7° | 120.0° |
| C6 | C8 | C7 | 126.9° | 109.5° |
| C6 | C8 | H8 | 104.9° | 109.5° |
| C6 | C8 | H8A | 105.0° | 109.5° |
| C9 | C7 | C8 | 131.8° | 109.5° |
| C9 | C7 | N22 | 109.1° | 109.4° |
| C9 | C7 | H7 | 100.1° | 109.5° |
| C7 | C9 | C10 | 97.3° | 109.5° |
| C7 | C9 | O21 | 100.8° | 109.4° |
| C7 | C9 | H9 | 109.4° | 109.5° |
| C8 | C7 | N22 | 109.2° | 109.5° |
| C8 | C7 | H7 | 100.9° | 109.5° |
| C7 | C8 | H8 | 105.0° | 109.5° |
| C7 | C8 | H8A | 104.9° | 109.5° |
| N22 | C7 | H7 | 99.9° | 109.4° |
| C7 | N22 | C23 | 122.4° | 120.0° |
| C7 | N22 | HN22 | 118.8° | 120.0° |
| H8 | C8 | H8A | 109.5° | 109.4° |
| C9 | C10 | C12 | 118.7° | 117.8° |
| C9 | C10 | C11 | 119.0° | 115.7° |
| C9 | C10 | O13 | 119.5° | 117.8° |
| C10 | C9 | O21 | 129.2° | 109.5° |
| C10 | C9 | H9 | 107.8° | 109.5° |
| C12 | C10 | C11 | 114.4° | 117.8° |
| C12 | C10 | O13 | 55.6° | 57.6° |
| C10 | C12 | O13 | 55.3° | 57.6° |
| C10 | C12 | H12 | 120.8° | 117.8° |
| C10 | C12 | H12A | 120.8° | 117.7° |
| C11 | C10 | O13 | 114.1° | 117.8° |
| C10 | C11 | H11 | 109.5° | 109.4° |
| C10 | C11 | H11A | 109.5° | 109.5° |
| C10 | C11 | H11B | 109.5° | 109.5° |
| C10 | O13 | C12 | 69.2° | 64.8° |
| C9 | O21 | HO21 | 109.5° | 114.0° |
| O21 | C9 | H9 | 110.0° | 109.4° |
| O13 | C12 | H12 | 120.8° | 117.8° |
| O13 | C12 | H12A | 120.7° | 117.8° |
| H12 | C12 | H12A | 109.5° | 115.8° |
| H11 | C11 | H11A | 109.4° | 109.4° |
| H11 | C11 | H11B | 109.5° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.5° |
| C23 | N22 | HN22 | 118.8° | 120.0° |
| N22 | C23 | C18 | 118.2° | 120.0° |
| N22 | C23 | O49 | 123.5° | 120.0° |
| C18 | C23 | O49 | 118.1° | 120.0° |
| C23 | C18 | H18 | 109.5° | 109.5° |
| C23 | C18 | H18A | 109.5° | 109.4° |
| C23 | C18 | H18B | 109.5° | 109.5° |
| H18 | C18 | H18A | 109.4° | 109.5° |
| H18 | C18 | H18B | 109.5° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.4° |
| C2 | C3 | H3 | 120.1° | 120.0° |
| C3 | C2 | C1 | 119.9° | 120.0° |
| C3 | C2 | H2 | 120.0° | 120.0° |
| C1 | C2 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | 119.7° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 3.2° | 0.2° |
| C3 | C4 | C5 | H5 | 176.8° | 179.8° |
| C4 | C3 | C2 | H3 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 0.1° | 0.7° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 3.9° | 0.0° |
| C4 | C5 | C6 | C8 | 174.0° | 180.0° |
| C5 | C4 | C3 | C2 | 1.2° | 0.1° |
| C5 | C4 | C3 | H3 | 178.8° | 180.0° |
| H4 | C4 | C5 | C6 | 176.8° | 180.0° |
| H4 | C4 | C5 | H5 | 3.2° | 0.0° |
| H4 | C4 | C3 | C2 | 178.9° | 179.6° |
| H4 | C4 | C3 | H3 | 1.1° | 0.2° |
| C5 | C6 | C1 | C8 | 178.0° | 180.0° |
| C5 | C6 | C8 | C7 | 177.2° | 90.0° |
| C5 | C6 | C8 | H8 | 60.4° | 149.9° |
| C5 | C6 | C8 | H8A | 54.9° | 30.0° |
| C5 | C6 | C1 | C2 | 2.7° | 0.6° |
| C5 | C6 | C1 | H1 | 177.3° | 179.7° |
| H5 | C5 | C6 | C1 | 176.1° | 180.0° |
| H5 | C5 | C6 | C8 | 6.0° | 0.0° |
| C1 | C6 | C8 | C7 | 0.8° | 90.0° |
| C1 | C6 | C8 | H8 | 121.6° | 30.0° |
| C1 | C6 | C8 | H8A | 123.1° | 150.0° |
| C6 | C1 | C2 | C3 | 0.7° | 0.9° |
| C6 | C1 | C2 | H1 | 180.0° | 179.1° |
| C6 | C1 | C2 | H2 | 179.3° | 179.7° |
| C6 | C8 | C7 | C9 | 78.5° | 175.0° |
| C6 | C8 | C7 | H8 | 122.3° | 120.1° |
| C6 | C8 | C7 | H8A | 122.3° | 120.0° |
| C6 | C8 | C7 | N22 | 62.5° | 65.0° |
| C6 | C8 | C7 | H7 | 167.1° | 55.0° |
| C6 | C8 | H8 | H8A | 112.2° | 120.0° |
| C8 | C6 | C1 | C2 | 175.3° | 179.5° |
| C8 | C6 | C1 | H1 | 4.7° | 0.3° |
| C9 | C7 | C8 | N22 | 140.9° | 120.0° |
| C9 | C7 | C8 | H7 | 114.4° | 120.1° |
| C9 | C7 | N22 | H7 | 104.5° | 120.0° |
| C9 | C7 | C8 | H8 | 159.2° | 55.0° |
| C9 | C7 | C8 | H8A | 43.9° | 65.0° |
| C7 | C9 | C10 | O21 | 110.5° | 120.0° |
| C7 | C9 | C10 | H9 | 113.1° | 120.1° |
| C7 | C9 | C10 | C12 | 133.8° | 155.2° |
| C7 | C9 | C10 | C11 | 78.9° | 57.8° |
| C7 | C9 | C10 | O13 | 69.3° | 89.2° |
| C7 | C9 | O21 | H9 | 115.4° | 120.0° |
| C7 | C9 | O21 | HO21 | 180.0° | 60.0° |
| C9 | C7 | N22 | C23 | 108.5° | 77.0° |
| C9 | C7 | N22 | HN22 | 71.5° | 103.0° |
| C8 | C7 | N22 | H7 | 105.4° | 120.0° |
| C7 | C8 | H8 | H8A | 112.2° | 120.0° |
| C8 | C7 | C9 | C10 | 124.0° | 59.1° |
| C8 | C7 | C9 | O21 | 103.7° | 60.9° |
| C8 | C7 | C9 | H9 | 12.2° | 179.2° |
| C8 | C7 | N22 | C23 | 101.4° | 163.0° |
| C8 | C7 | N22 | HN22 | 78.6° | 17.0° |
| N22 | C7 | C8 | H8 | 59.9° | 174.9° |
| N22 | C7 | C8 | H8A | 175.2° | 55.0° |
| N22 | C7 | C9 | C10 | 95.1° | 60.9° |
| N22 | C7 | C9 | O21 | 37.2° | 179.1° |
| N22 | C7 | C9 | H9 | 153.1° | 59.2° |
| C7 | N22 | C23 | HN22 | 180.0° | 179.9° |
| C7 | N22 | C23 | C18 | 161.6° | 174.6° |
| C7 | N22 | C23 | O49 | 14.1° | 5.4° |
| H7 | C7 | C8 | H8 | 44.8° | 65.1° |
| H7 | C7 | C8 | H8A | 70.5° | 175.0° |
| H7 | C7 | C9 | C10 | 9.2° | 179.1° |
| H7 | C7 | C9 | O21 | 141.6° | 59.1° |
| H7 | C7 | C9 | H9 | 102.6° | 60.8° |
| H7 | C7 | N22 | C23 | 4.0° | 43.0° |
| H7 | C7 | N22 | HN22 | 176.0° | 137.0° |
| C9 | C10 | C12 | C11 | 148.7° | 146.3° |
| C9 | C10 | C12 | O13 | 107.8° | 106.8° |
| C9 | C10 | C11 | O13 | 149.9° | 147.0° |
| C10 | C9 | O21 | H9 | 135.7° | 120.0° |
| C10 | C9 | O21 | HO21 | 71.1° | 60.0° |
| C9 | C10 | C12 | H12 | 144.0° | 146.3° |
| C9 | C10 | C12 | H12A | 0.3° | 0.0° |
| C9 | C10 | C11 | H11 | 180.0° | 85.6° |
| C9 | C10 | C11 | H11A | 60.0° | 34.3° |
| C9 | C10 | C11 | H11B | 60.0° | 154.4° |
| C12 | C10 | C11 | O13 | 61.5° | 66.0° |
| C12 | C10 | C9 | O21 | 23.4° | 35.3° |
| C12 | C10 | C9 | H9 | 113.0° | 84.7° |
| C10 | C12 | O13 | H12 | 108.2° | 106.8° |
| C10 | C12 | O13 | H12A | 108.2° | 106.8° |
| C10 | C12 | H12 | H12A | 147.4° | 147.0° |
| C12 | C10 | C11 | H11 | 31.4° | 127.4° |
| C12 | C10 | C11 | H11A | 151.4° | 112.7° |
| C12 | C10 | C11 | H11B | 88.7° | 7.4° |
| C11 | C10 | C9 | O21 | 170.6° | 177.8° |
| C11 | C10 | C9 | H9 | 34.2° | 62.3° |
| C11 | C10 | C12 | H12 | 4.7° | 0.0° |
| C11 | C10 | C12 | H12A | 148.4° | 146.3° |
| C10 | C11 | H11 | H11A | 120.0° | 120.0° |
| C10 | C11 | H11 | H11B | 120.0° | 120.0° |
| C10 | C11 | H11A | H11B | 120.0° | 120.1° |
| O13 | C10 | C9 | O21 | 41.2° | 30.7° |
| O13 | C10 | C9 | H9 | 177.6° | 150.7° |
| O13 | C10 | C11 | H11 | 30.1° | 61.4° |
| O13 | C10 | C11 | H11A | 89.9° | 178.7° |
| O13 | C10 | C11 | H11B | 150.2° | 58.6° |
| HO21 | O21 | C9 | H9 | 64.6° | 180.0° |
| O13 | C12 | H12 | H12A | 147.3° | 147.1° |
| H11 | C11 | H11A | H11B | 120.0° | 120.0° |
| N22 | C23 | C18 | O49 | 175.9° | 180.0° |
| N22 | C23 | C18 | H18 | 175.9° | 90.0° |
| N22 | C23 | C18 | H18A | 56.0° | 150.0° |
| N22 | C23 | C18 | H18B | 64.1° | 30.0° |
| HN22 | N22 | C23 | C18 | 18.4° | 5.3° |
| HN22 | N22 | C23 | O49 | 165.9° | 174.7° |
| C23 | C18 | H18 | H18A | 120.0° | 120.0° |
| C23 | C18 | H18 | H18B | 120.0° | 120.0° |
| C23 | C18 | H18A | H18B | 120.0° | 120.0° |
| O49 | C23 | C18 | H18 | 0.0° | 90.0° |
| O49 | C23 | C18 | H18A | 120.0° | 30.0° |
| O49 | C23 | C18 | H18B | 120.0° | 150.0° |
| H18 | C18 | H18A | H18B | 120.0° | 120.0° |
| C3 | C2 | C1 | H2 | 180.0° | 179.4° |
| C3 | C2 | C1 | H1 | 179.3° | 180.0° |
| H3 | C3 | C2 | C1 | 179.9° | 179.5° |
| H3 | C3 | C2 | H2 | 0.0° | 0.1° |
| H2 | C2 | C1 | H1 | 0.7° | 0.6° |
