R62
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C17 | doub | 1.22Å | 1.25Å | |
| O2 | C17 | sing | 1.35Å | 1.27Å | |
| C17 | C16 | sing | 1.48Å | 1.48Å | |
| C16 | C18 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C18 | C19 | sing | 1.37Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.37Å | 1.38Å | Aromatic |
| C19 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.43Å | 1.43Å | |
| C12 | C11 | trip | 1.17Å | 1.18Å | |
| C11 | C10 | sing | 1.43Å | 1.42Å | |
| C10 | N1 | doub | 1.33Å | 1.29Å | Aromatic |
| C10 | C20 | sing | 1.40Å | 1.37Å | Aromatic |
| N1 | C9 | sing | 1.33Å | 1.36Å | Aromatic |
| C20 | N2 | doub | 1.32Å | 1.33Å | Aromatic |
| C8 | C6 | sing | 1.53Å | 1.52Å | |
| C9 | C6 | sing | 1.51Å | 1.53Å | |
| C9 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| N2 | C21 | sing | 1.33Å | 1.34Å | Aromatic |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C6 | C5 | sing | 1.53Å | 1.53Å | |
| C21 | C2 | sing | 1.51Å | 1.51Å | |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | C4 | sing | 1.53Å | 1.53Å | |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C8 | H16 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| O2 | H22 | sing | 0.97Å | 0.95Å | |
| C18 | H19 | sing | 1.08Å | 1.08Å | |
| C19 | H20 | sing | 1.08Å | 1.08Å | |
| C20 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C17 | O2 | 126.5° | 120.1° |
| O1 | C17 | C16 | 117.5° | 120.0° |
| O2 | C17 | C16 | 116.0° | 120.0° |
| C17 | O2 | H22 | 109.5° | 117.0° |
| C17 | C16 | C18 | 120.2° | 120.0° |
| C17 | C16 | C15 | 119.8° | 120.0° |
| C18 | C16 | C15 | 119.9° | 120.0° |
| C16 | C18 | C19 | 119.7° | 120.0° |
| C16 | C18 | H19 | 120.2° | 120.0° |
| C16 | C15 | C14 | 120.6° | 120.0° |
| C16 | C15 | H18 | 119.7° | 120.0° |
| C18 | C19 | C13 | 120.7° | 119.9° |
| C19 | C18 | H19 | 120.2° | 120.0° |
| C18 | C19 | H20 | 119.6° | 120.0° |
| C15 | C14 | C13 | 119.1° | 120.0° |
| C15 | C14 | H17 | 120.4° | 120.0° |
| C14 | C15 | H18 | 119.7° | 119.9° |
| C19 | C13 | C14 | 119.8° | 120.0° |
| C19 | C13 | C12 | 119.1° | 120.0° |
| C13 | C19 | H20 | 119.7° | 120.0° |
| C14 | C13 | C12 | 120.9° | 120.0° |
| C13 | C14 | H17 | 120.4° | 120.0° |
| C13 | C12 | C11 | 173.6° | 180.0° |
| C12 | C11 | C10 | 176.4° | 180.0° |
| C11 | C10 | N1 | 116.4° | 120.3° |
| C11 | C10 | C20 | 119.9° | 120.3° |
| N1 | C10 | C20 | 123.7° | 119.5° |
| C10 | N1 | C9 | 117.3° | 120.5° |
| C10 | C20 | N2 | 121.4° | 119.6° |
| C10 | C20 | H21 | 119.3° | 120.2° |
| N1 | C9 | C6 | 116.5° | 117.6° |
| N1 | C9 | C21 | 119.4° | 119.8° |
| C20 | N2 | C21 | 115.9° | 120.8° |
| N2 | C20 | H21 | 119.3° | 120.2° |
| C8 | C6 | C9 | 109.6° | 109.3° |
| C8 | C6 | C7 | 107.5° | 109.2° |
| C8 | C6 | C5 | 112.5° | 109.2° |
| C6 | C8 | H14 | 109.5° | 109.5° |
| C6 | C8 | H15 | 109.5° | 109.5° |
| C6 | C8 | H16 | 109.4° | 109.4° |
| C6 | C9 | C21 | 124.0° | 122.6° |
| C9 | C6 | C7 | 108.9° | 109.3° |
| C9 | C6 | C5 | 110.1° | 110.6° |
| C9 | C21 | N2 | 122.3° | 119.9° |
| C9 | C21 | C2 | 122.9° | 122.5° |
| N2 | C21 | C2 | 114.5° | 117.6° |
| C7 | C6 | C5 | 108.1° | 109.2° |
| C6 | C7 | H13 | 109.5° | 109.5° |
| C6 | C7 | H11 | 109.4° | 109.5° |
| C6 | C7 | H12 | 109.5° | 109.6° |
| C6 | C5 | C4 | 112.9° | 108.4° |
| C6 | C5 | H10 | 108.6° | 109.7° |
| C6 | C5 | H9 | 108.6° | 109.8° |
| C21 | C2 | C1 | 108.1° | 109.3° |
| C21 | C2 | C4 | 110.2° | 110.5° |
| C21 | C2 | C3 | 110.2° | 109.3° |
| C5 | C4 | C2 | 113.2° | 108.4° |
| C5 | C4 | H7 | 108.5° | 109.7° |
| C5 | C4 | H8 | 108.5° | 109.7° |
| C4 | C5 | H10 | 108.6° | 109.6° |
| C4 | C5 | H9 | 108.6° | 109.7° |
| C1 | C2 | C4 | 104.5° | 109.3° |
| C1 | C2 | C3 | 110.0° | 109.2° |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H2 | 109.5° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C4 | C2 | C3 | 113.6° | 109.2° |
| C2 | C4 | H7 | 108.5° | 109.7° |
| C2 | C4 | H8 | 108.5° | 109.7° |
| C2 | C3 | H4 | 109.5° | 109.4° |
| C2 | C3 | H5 | 109.5° | 109.4° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.7° |
| H10 | C5 | H9 | 109.5° | 109.7° |
| H13 | C7 | H11 | 109.5° | 109.5° |
| H13 | C7 | H12 | 109.4° | 109.5° |
| H11 | C7 | H12 | 109.4° | 109.4° |
| H14 | C8 | H15 | 109.5° | 109.5° |
| H14 | C8 | H16 | 109.4° | 109.4° |
| H15 | C8 | H16 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.4° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.5° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.4° | 109.4° |
| H2 | C1 | H3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C17 | O2 | C16 | 177.9° | 180.0° |
| O1 | C17 | C16 | C18 | 34.6° | 0.0° |
| O1 | C17 | C16 | C15 | 149.5° | 179.8° |
| O1 | C17 | O2 | H22 | 0.0° | 0.0° |
| O2 | C17 | C16 | C18 | 147.3° | 180.0° |
| O2 | C17 | C16 | C15 | 28.6° | 0.2° |
| C17 | C16 | C18 | C15 | 175.9° | 179.8° |
| C17 | C16 | C18 | C19 | 179.7° | 180.0° |
| C17 | C16 | C15 | C14 | 179.8° | 179.7° |
| C17 | C16 | C15 | H18 | 0.2° | 0.2° |
| C16 | C17 | O2 | H22 | 177.9° | 180.0° |
| C17 | C16 | C18 | H19 | 0.3° | 0.2° |
| C16 | C18 | C19 | H19 | 180.0° | 179.8° |
| C18 | C16 | C15 | C14 | 4.3° | 0.1° |
| C16 | C18 | C19 | C13 | 4.4° | 0.5° |
| C18 | C16 | C15 | H18 | 175.7° | 180.0° |
| C16 | C18 | C19 | H20 | 175.6° | 180.0° |
| C15 | C16 | C18 | C19 | 4.5° | 0.2° |
| C16 | C15 | C14 | H18 | 180.0° | 179.9° |
| C16 | C15 | C14 | C13 | 3.9° | 0.0° |
| C16 | C15 | C14 | H17 | 176.2° | 179.7° |
| C15 | C16 | C18 | H19 | 175.6° | 180.0° |
| C18 | C19 | C13 | H20 | 180.0° | 179.4° |
| C18 | C19 | C13 | C14 | 4.0° | 0.6° |
| C18 | C19 | C13 | C12 | 178.5° | 179.5° |
| C15 | C14 | C13 | C19 | 3.7° | 0.3° |
| C15 | C14 | C13 | H17 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 178.1° | 179.8° |
| C19 | C13 | C14 | C12 | 174.4° | 179.9° |
| C19 | C13 | C12 | C11 | 64.7° | 62.1° |
| C19 | C13 | C14 | H17 | 176.3° | 180.0° |
| C13 | C19 | C18 | H19 | 175.7° | 179.6° |
| C14 | C13 | C12 | C11 | 109.7° | 117.9° |
| C13 | C14 | C15 | H18 | 176.1° | 180.0° |
| C14 | C13 | C19 | H20 | 176.0° | 180.0° |
| C13 | C12 | C11 | C10 | 169.4° | 120.9° |
| C12 | C13 | C14 | H17 | 1.9° | 0.0° |
| C12 | C13 | C19 | H20 | 1.5° | 0.0° |
| C12 | C11 | C10 | N1 | 98.4° | 58.8° |
| C12 | C11 | C10 | C20 | 83.9° | 121.2° |
| C11 | C10 | N1 | C20 | 177.6° | 180.0° |
| C11 | C10 | N1 | C9 | 179.0° | 180.0° |
| C11 | C10 | C20 | N2 | 180.0° | 179.9° |
| C11 | C10 | C20 | H21 | 0.0° | 0.1° |
| N1 | C10 | C20 | N2 | 2.4° | 0.1° |
| C10 | N1 | C9 | C6 | 177.0° | 179.7° |
| C10 | N1 | C9 | C21 | 1.7° | 0.3° |
| N1 | C10 | C20 | H21 | 177.6° | 179.9° |
| C20 | C10 | N1 | C9 | 1.4° | 0.0° |
| C10 | C20 | N2 | H21 | 180.0° | 180.0° |
| C10 | C20 | N2 | C21 | 0.2° | 0.0° |
| N1 | C9 | C6 | C8 | 68.0° | 41.9° |
| N1 | C9 | C6 | C21 | 175.1° | 180.0° |
| N1 | C9 | C21 | N2 | 3.9° | 0.5° |
| N1 | C9 | C6 | C7 | 49.4° | 77.5° |
| N1 | C9 | C6 | C5 | 167.8° | 162.2° |
| N1 | C9 | C21 | C2 | 176.8° | 179.2° |
| C20 | N2 | C21 | C9 | 2.8° | 0.3° |
| C20 | N2 | C21 | C2 | 176.3° | 179.4° |
| C8 | C6 | C9 | C7 | 117.4° | 119.5° |
| C8 | C6 | C9 | C5 | 124.2° | 120.3° |
| C8 | C6 | C9 | C21 | 117.0° | 138.0° |
| C8 | C6 | C7 | C5 | 121.7° | 119.4° |
| C8 | C6 | C5 | C4 | 81.6° | 171.4° |
| C8 | C6 | C5 | H10 | 157.9° | 51.7° |
| C8 | C6 | C5 | H9 | 38.9° | 68.9° |
| C8 | C6 | C7 | H13 | 180.0° | 179.5° |
| C8 | C6 | C7 | H11 | 60.0° | 60.5° |
| C8 | C6 | C7 | H12 | 60.0° | 59.4° |
| C6 | C8 | H14 | H15 | 120.0° | 120.0° |
| C6 | C8 | H14 | H16 | 120.0° | 120.0° |
| C6 | C8 | H15 | H16 | 120.0° | 120.0° |
| C6 | C9 | C21 | N2 | 178.8° | 179.6° |
| C9 | C6 | C7 | C5 | 119.7° | 121.1° |
| C6 | C9 | C21 | C2 | 8.2° | 0.7° |
| C9 | C6 | C5 | C4 | 40.9° | 51.1° |
| C9 | C6 | C5 | H10 | 79.6° | 68.6° |
| C9 | C6 | C5 | H9 | 161.4° | 170.8° |
| C9 | C6 | C7 | H13 | 61.4° | 61.0° |
| C9 | C6 | C7 | H11 | 58.7° | 58.9° |
| C9 | C6 | C7 | H12 | 178.6° | 178.9° |
| C9 | C6 | C8 | H14 | 180.0° | 178.9° |
| C9 | C6 | C8 | H15 | 60.0° | 58.9° |
| C9 | C6 | C8 | H16 | 60.0° | 61.1° |
| C9 | C21 | N2 | C2 | 173.5° | 179.7° |
| C21 | C9 | C6 | C7 | 125.7° | 102.5° |
| C21 | C9 | C6 | C5 | 7.2° | 17.7° |
| C9 | C21 | C2 | C1 | 123.9° | 102.4° |
| C9 | C21 | C2 | C4 | 10.2° | 17.9° |
| C9 | C21 | C2 | C3 | 115.9° | 138.1° |
| N2 | C21 | C2 | C1 | 49.6° | 77.2° |
| N2 | C21 | C2 | C4 | 163.2° | 162.5° |
| N2 | C21 | C2 | C3 | 70.7° | 42.2° |
| C21 | N2 | C20 | H21 | 179.8° | 180.0° |
| C7 | C6 | C5 | C4 | 159.8° | 69.2° |
| C7 | C6 | C5 | H10 | 39.3° | 171.1° |
| C7 | C6 | C5 | H9 | 79.7° | 50.6° |
| C6 | C7 | H13 | H11 | 120.0° | 120.0° |
| C6 | C7 | H13 | H12 | 120.0° | 120.1° |
| C6 | C7 | H11 | H12 | 120.0° | 120.0° |
| C7 | C6 | C8 | H14 | 61.8° | 59.5° |
| C7 | C6 | C8 | H15 | 58.2° | 60.5° |
| C7 | C6 | C8 | H16 | 178.2° | 179.4° |
| C6 | C5 | C4 | H10 | 120.5° | 119.7° |
| C6 | C5 | C4 | H9 | 120.5° | 119.8° |
| C6 | C5 | C4 | C2 | 62.4° | 69.9° |
| C6 | C5 | C4 | H7 | 177.1° | 49.8° |
| C6 | C5 | C4 | H8 | 58.2° | 170.3° |
| C6 | C5 | H10 | H9 | 118.4° | 120.6° |
| C5 | C6 | C7 | H13 | 58.3° | 60.1° |
| C5 | C6 | C7 | H11 | 178.3° | 179.9° |
| C5 | C6 | C7 | H12 | 61.7° | 60.0° |
| C5 | C6 | C8 | H14 | 57.2° | 59.9° |
| C5 | C6 | C8 | H15 | 177.2° | 179.9° |
| C5 | C6 | C8 | H16 | 62.8° | 60.0° |
| C21 | C2 | C4 | C5 | 44.2° | 51.2° |
| C21 | C2 | C1 | C4 | 117.4° | 121.0° |
| C21 | C2 | C1 | C3 | 120.3° | 119.5° |
| C21 | C2 | C4 | C3 | 124.2° | 120.3° |
| C21 | C2 | C4 | H7 | 164.8° | 68.5° |
| C21 | C2 | C4 | H8 | 76.4° | 170.9° |
| C21 | C2 | C3 | H4 | 180.0° | 59.4° |
| C21 | C2 | C3 | H5 | 60.0° | 60.5° |
| C21 | C2 | C3 | H6 | 60.0° | 179.5° |
| C21 | C2 | C1 | H1 | 180.0° | 61.0° |
| C21 | C2 | C1 | H2 | 60.0° | 59.0° |
| C21 | C2 | C1 | H3 | 60.0° | 179.0° |
| C5 | C4 | C2 | C1 | 160.2° | 69.1° |
| C5 | C4 | C2 | H7 | 120.5° | 119.7° |
| C5 | C4 | C2 | H8 | 120.6° | 119.7° |
| C5 | C4 | C2 | C3 | 79.9° | 171.5° |
| C5 | C4 | H7 | H8 | 118.3° | 120.5° |
| C4 | C5 | H10 | H9 | 118.4° | 120.5° |
| C1 | C2 | C4 | C3 | 119.9° | 119.4° |
| C1 | C2 | C4 | H7 | 79.3° | 171.2° |
| C1 | C2 | C4 | H8 | 39.6° | 50.6° |
| C1 | C2 | C3 | H4 | 60.9° | 60.1° |
| C1 | C2 | C3 | H5 | 59.1° | 180.0° |
| C1 | C2 | C3 | H6 | 179.1° | 60.0° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.1° |
| C2 | C4 | H7 | H8 | 118.3° | 120.5° |
| C2 | C4 | C5 | H10 | 58.1° | 49.7° |
| C2 | C4 | C5 | H9 | 177.1° | 170.2° |
| C4 | C2 | C3 | H4 | 55.8° | 179.5° |
| C4 | C2 | C3 | H5 | 175.8° | 60.5° |
| C4 | C2 | C3 | H6 | 64.2° | 59.5° |
| C4 | C2 | C1 | H1 | 62.6° | 60.0° |
| C4 | C2 | C1 | H2 | 57.4° | 180.0° |
| C4 | C2 | C1 | H3 | 177.4° | 59.9° |
| C3 | C2 | C4 | H7 | 40.6° | 51.8° |
| C3 | C2 | C4 | H8 | 159.5° | 68.8° |
| C2 | C3 | H4 | H5 | 120.0° | 119.9° |
| C2 | C3 | H4 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C3 | C2 | C1 | H1 | 59.6° | 179.5° |
| C3 | C2 | C1 | H2 | 179.7° | 60.6° |
| C3 | C2 | C1 | H3 | 60.3° | 59.5° |
| H7 | C4 | C5 | H10 | 62.4° | 169.5° |
| H7 | C4 | C5 | H9 | 56.6° | 70.0° |
| H8 | C4 | C5 | H10 | 178.7° | 70.0° |
| H8 | C4 | C5 | H9 | 62.3° | 50.5° |
| H17 | C14 | C15 | H18 | 3.8° | 0.2° |
| H13 | C7 | H11 | H12 | 120.0° | 120.0° |
| H14 | C8 | H15 | H16 | 120.0° | 120.0° |
| H4 | C3 | H5 | H6 | 120.0° | 120.1° |
| H1 | C1 | H2 | H3 | 119.9° | 120.0° |
| H19 | C18 | C19 | H20 | 4.4° | 0.2° |
