H68
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C16 | O4 | sing | 1.43Å | 1.34Å | |
| O4 | C15 | sing | 1.36Å | 1.37Å | |
| C18 | C17 | sing | 1.50Å | 1.48Å | |
| C18 | N1 | sing | 1.47Å | 1.46Å | |
| C15 | C17 | doub | 1.39Å | 1.42Å | Aromatic |
| C15 | C13 | sing | 1.39Å | 1.44Å | Aromatic |
| O3 | C13 | sing | 1.36Å | 1.37Å | |
| O3 | C14 | sing | 1.43Å | 1.44Å | |
| C19 | N1 | sing | 1.47Å | 1.47Å | |
| C19 | C20 | sing | 1.53Å | 1.50Å | |
| C17 | C10 | sing | 1.38Å | 1.42Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.36Å | Aromatic |
| N1 | C8 | sing | 1.47Å | 1.44Å | |
| C8 | C5 | sing | 1.51Å | 1.49Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C10 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.51Å | 1.51Å | |
| C12 | C11 | sing | 1.38Å | 1.36Å | Aromatic |
| C20 | C4 | sing | 1.51Å | 1.49Å | |
| C5 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C7 | O2 | sing | 1.36Å | 1.38Å | |
| C7 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.37Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.38Å | |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| C16 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C18 | H4 | sing | 1.09Å | 1.10Å | |
| C18 | H5 | sing | 1.09Å | 1.10Å | |
| C19 | H7 | sing | 1.09Å | 1.10Å | |
| C19 | H8 | sing | 1.09Å | 1.10Å | |
| C20 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| O2 | H15 | sing | 0.97Å | 0.95Å | |
| C6 | H16 | sing | 1.08Å | 1.08Å | |
| C8 | H17 | sing | 1.09Å | 1.10Å | |
| C9 | H18 | sing | 1.09Å | 1.10Å | |
| C9 | H19 | sing | 1.09Å | 1.10Å | |
| C11 | H20 | sing | 1.08Å | 1.08Å | |
| C12 | H21 | sing | 1.08Å | 1.08Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | O4 | C15 | 115.0° | 117.0° |
| O4 | C16 | H1 | 109.5° | 109.5° |
| O4 | C16 | H2 | 109.5° | 109.5° |
| O4 | C16 | H3 | 109.5° | 109.5° |
| O4 | C15 | C17 | 119.6° | 119.8° |
| O4 | C15 | C13 | 122.0° | 120.0° |
| C17 | C18 | N1 | 112.0° | 110.7° |
| C18 | C17 | C15 | 121.1° | 118.5° |
| C18 | C17 | C10 | 119.5° | 121.8° |
| C17 | C18 | H4 | 108.8° | 109.2° |
| C17 | C18 | H5 | 108.8° | 109.2° |
| C18 | N1 | C19 | 111.0° | 110.0° |
| C18 | N1 | C8 | 111.6° | 110.2° |
| N1 | C18 | H4 | 108.8° | 109.2° |
| N1 | C18 | H5 | 108.8° | 109.3° |
| C17 | C15 | C13 | 118.4° | 120.2° |
| C15 | C17 | C10 | 119.4° | 119.7° |
| C15 | C13 | O3 | 115.4° | 120.1° |
| C15 | C13 | C12 | 120.6° | 119.7° |
| C13 | O3 | C14 | 120.7° | 117.0° |
| O3 | C13 | C12 | 124.0° | 120.2° |
| O3 | C14 | H22 | 109.5° | 109.4° |
| O3 | C14 | H23 | 109.4° | 109.5° |
| O3 | C14 | H24 | 109.4° | 109.5° |
| N1 | C19 | C20 | 109.4° | 108.9° |
| C19 | N1 | C8 | 111.6° | 111.1° |
| N1 | C19 | H7 | 109.5° | 109.6° |
| N1 | C19 | H8 | 109.5° | 109.6° |
| C19 | C20 | C4 | 110.9° | 109.4° |
| C20 | C19 | H7 | 109.5° | 109.5° |
| C20 | C19 | H8 | 109.5° | 109.6° |
| C19 | C20 | H9 | 109.1° | 109.5° |
| C19 | C20 | H10 | 109.1° | 109.5° |
| C17 | C10 | C11 | 118.6° | 119.9° |
| C17 | C10 | C9 | 119.5° | 121.5° |
| C13 | C12 | C11 | 120.6° | 119.8° |
| C13 | C12 | H21 | 119.7° | 120.1° |
| N1 | C8 | C5 | 114.1° | 111.5° |
| N1 | C8 | C9 | 108.5° | 108.6° |
| N1 | C8 | H17 | 107.2° | 109.5° |
| C5 | C8 | C9 | 113.5° | 108.7° |
| C8 | C5 | C4 | 121.2° | 122.4° |
| C8 | C5 | C6 | 120.6° | 118.0° |
| C5 | C8 | H17 | 106.7° | 109.4° |
| C8 | C9 | C10 | 114.4° | 110.2° |
| C9 | C8 | H17 | 106.3° | 109.2° |
| C8 | C9 | H18 | 108.2° | 109.4° |
| C8 | C9 | H19 | 108.2° | 109.4° |
| C11 | C10 | C9 | 121.8° | 118.5° |
| C10 | C11 | C12 | 122.3° | 120.5° |
| C10 | C11 | H20 | 118.8° | 119.8° |
| C10 | C9 | H18 | 108.2° | 109.3° |
| C10 | C9 | H19 | 108.2° | 109.2° |
| C12 | C11 | H20 | 118.8° | 119.7° |
| C11 | C12 | H21 | 119.7° | 120.1° |
| C20 | C4 | C5 | 120.0° | 121.3° |
| C20 | C4 | C3 | 120.7° | 118.5° |
| C4 | C20 | H9 | 109.1° | 109.5° |
| C4 | C20 | H10 | 109.1° | 109.5° |
| C4 | C5 | C6 | 118.0° | 119.6° |
| C5 | C4 | C3 | 119.1° | 120.2° |
| C5 | C6 | C7 | 122.3° | 120.5° |
| C5 | C6 | H16 | 118.9° | 119.8° |
| C4 | C3 | C2 | 121.6° | 120.3° |
| C4 | C3 | H11 | 119.2° | 119.8° |
| C6 | C7 | O2 | 122.8° | 120.1° |
| C6 | C7 | C2 | 118.7° | 119.8° |
| C7 | C6 | H16 | 118.9° | 119.8° |
| O2 | C7 | C2 | 118.5° | 120.1° |
| C7 | O2 | H15 | 109.5° | 114.0° |
| C7 | C2 | C3 | 120.3° | 119.6° |
| C7 | C2 | O1 | 116.1° | 120.2° |
| C3 | C2 | O1 | 123.6° | 120.2° |
| C2 | C3 | H11 | 119.2° | 119.8° |
| C2 | O1 | C1 | 118.8° | 117.0° |
| O1 | C1 | H12 | 109.5° | 109.5° |
| O1 | C1 | H13 | 109.4° | 109.5° |
| O1 | C1 | H14 | 109.5° | 109.5° |
| H1 | C16 | H2 | 109.4° | 109.5° |
| H1 | C16 | H3 | 109.5° | 109.4° |
| H2 | C16 | H3 | 109.5° | 109.5° |
| H4 | C18 | H5 | 109.5° | 109.2° |
| H7 | C19 | H8 | 109.5° | 109.6° |
| H9 | C20 | H10 | 109.4° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.5° |
| H12 | C1 | H14 | 109.5° | 109.5° |
| H13 | C1 | H14 | 109.5° | 109.4° |
| H18 | C9 | H19 | 109.5° | 109.3° |
| H22 | C14 | H23 | 109.5° | 109.4° |
| H22 | C14 | H24 | 109.4° | 109.5° |
| H23 | C14 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | O4 | C15 | C17 | 113.0° | 90.0° |
| C16 | O4 | C15 | C13 | 69.3° | 90.2° |
| O4 | C16 | H1 | H2 | 120.0° | 120.0° |
| O4 | C16 | H1 | H3 | 120.0° | 120.0° |
| O4 | C16 | H2 | H3 | 120.0° | 120.0° |
| O4 | C15 | C17 | C18 | 4.5° | 0.5° |
| O4 | C15 | C17 | C13 | 177.8° | 179.8° |
| O4 | C15 | C13 | O3 | 2.9° | 0.0° |
| O4 | C15 | C17 | C10 | 176.8° | 179.8° |
| O4 | C15 | C13 | C12 | 179.5° | 179.7° |
| C15 | O4 | C16 | H1 | 180.0° | 179.9° |
| C15 | O4 | C16 | H2 | 60.0° | 60.0° |
| C15 | O4 | C16 | H3 | 60.0° | 60.0° |
| C17 | C18 | N1 | H4 | 120.4° | 120.3° |
| C17 | C18 | N1 | H5 | 120.4° | 120.3° |
| C18 | C17 | C15 | C10 | 178.6° | 179.7° |
| C18 | C17 | C15 | C13 | 177.7° | 179.3° |
| C17 | C18 | N1 | C19 | 176.4° | 175.3° |
| C17 | C18 | N1 | C8 | 58.5° | 52.6° |
| C18 | C17 | C10 | C11 | 177.3° | 179.4° |
| C18 | C17 | C10 | C9 | 6.4° | 1.0° |
| C17 | C18 | H4 | H5 | 118.9° | 119.3° |
| N1 | C18 | C17 | C15 | 154.4° | 162.3° |
| C18 | N1 | C19 | C8 | 125.1° | 122.2° |
| C18 | N1 | C19 | C20 | 167.9° | 168.1° |
| N1 | C18 | C17 | C10 | 27.0° | 18.0° |
| C18 | N1 | C8 | C5 | 166.0° | 169.5° |
| C18 | N1 | C8 | C9 | 66.4° | 70.8° |
| N1 | C18 | H4 | H5 | 118.9° | 119.4° |
| C18 | N1 | C19 | H7 | 47.9° | 48.3° |
| C18 | N1 | C19 | H8 | 72.1° | 72.1° |
| C18 | N1 | C8 | H17 | 48.0° | 48.3° |
| C17 | C15 | C13 | O3 | 179.4° | 179.8° |
| C17 | C15 | C13 | C12 | 1.8° | 0.5° |
| C15 | C17 | C10 | C11 | 1.3° | 0.3° |
| C15 | C17 | C10 | C9 | 174.9° | 179.3° |
| C15 | C17 | C18 | H4 | 34.0° | 42.0° |
| C15 | C17 | C18 | H5 | 85.2° | 77.4° |
| C15 | C13 | O3 | C12 | 177.5° | 179.8° |
| C15 | C13 | O3 | C14 | 179.5° | 180.0° |
| C13 | C15 | C17 | C10 | 0.9° | 0.4° |
| C15 | C13 | C12 | C11 | 4.2° | 0.4° |
| C15 | C13 | C12 | H21 | 175.8° | 179.8° |
| O3 | C13 | C12 | C11 | 178.4° | 179.8° |
| O3 | C13 | C12 | H21 | 1.5° | 0.1° |
| C13 | O3 | C14 | H22 | 180.0° | 60.0° |
| C13 | O3 | C14 | H23 | 60.0° | 60.0° |
| C13 | O3 | C14 | H24 | 60.0° | 180.0° |
| C14 | O3 | C13 | C12 | 3.0° | 0.3° |
| O3 | C14 | H22 | H23 | 120.0° | 120.0° |
| O3 | C14 | H22 | H24 | 120.0° | 120.1° |
| O3 | C14 | H23 | H24 | 120.0° | 120.1° |
| N1 | C19 | C20 | H7 | 120.0° | 119.9° |
| N1 | C19 | C20 | H8 | 120.0° | 119.9° |
| C19 | N1 | C8 | C5 | 41.3° | 47.4° |
| C19 | N1 | C8 | C9 | 168.9° | 167.1° |
| N1 | C19 | C20 | C4 | 52.2° | 53.0° |
| C19 | N1 | C18 | H4 | 56.1° | 64.4° |
| C19 | N1 | C18 | H5 | 63.2° | 55.1° |
| N1 | C19 | H7 | H8 | 120.0° | 120.3° |
| N1 | C19 | C20 | H9 | 68.0° | 67.0° |
| N1 | C19 | C20 | H10 | 172.4° | 173.0° |
| C19 | N1 | C8 | H17 | 76.7° | 73.8° |
| C20 | C19 | N1 | C8 | 67.1° | 69.7° |
| C19 | C20 | C4 | H9 | 120.2° | 120.0° |
| C19 | C20 | C4 | H10 | 120.2° | 120.0° |
| C19 | C20 | C4 | C5 | 15.6° | 19.9° |
| C19 | C20 | C4 | C3 | 159.6° | 160.0° |
| C20 | C19 | H7 | H8 | 120.0° | 120.2° |
| C19 | C20 | H9 | H10 | 119.3° | 120.1° |
| C17 | C10 | C9 | C8 | 14.6° | 17.0° |
| C17 | C10 | C11 | C9 | 176.2° | 179.6° |
| C17 | C10 | C11 | C12 | 1.0° | 0.3° |
| C10 | C17 | C18 | H4 | 147.3° | 138.3° |
| C10 | C17 | C18 | H5 | 93.4° | 102.3° |
| C17 | C10 | C9 | H18 | 106.1° | 103.2° |
| C17 | C10 | C9 | H19 | 135.3° | 137.2° |
| C17 | C10 | C11 | H20 | 179.0° | 179.7° |
| C13 | C12 | C11 | C10 | 3.9° | 0.3° |
| C13 | C12 | C11 | H21 | 180.0° | 179.7° |
| C13 | C12 | C11 | H20 | 176.1° | 179.7° |
| N1 | C8 | C5 | C9 | 125.0° | 119.7° |
| N1 | C8 | C5 | H17 | 118.3° | 121.2° |
| N1 | C8 | C9 | H17 | 115.1° | 119.3° |
| N1 | C8 | C9 | C10 | 43.1° | 50.3° |
| N1 | C8 | C5 | C4 | 3.6° | 13.0° |
| N1 | C8 | C5 | C6 | 172.2° | 167.1° |
| C8 | N1 | C18 | H4 | 178.8° | 172.9° |
| C8 | N1 | C18 | H5 | 61.9° | 67.7° |
| C8 | N1 | C19 | H7 | 173.0° | 170.5° |
| C8 | N1 | C19 | H8 | 52.9° | 50.2° |
| N1 | C8 | C9 | H18 | 77.6° | 69.9° |
| N1 | C8 | C9 | H19 | 163.8° | 170.3° |
| C5 | C8 | C9 | H17 | 117.0° | 119.3° |
| C5 | C8 | C9 | C10 | 171.0° | 171.7° |
| C8 | C5 | C4 | C20 | 9.2° | 0.0° |
| C8 | C5 | C4 | C6 | 175.9° | 179.9° |
| C8 | C5 | C4 | C3 | 175.5° | 179.9° |
| C8 | C5 | C6 | C7 | 176.1° | 179.9° |
| C8 | C5 | C6 | H16 | 3.8° | 0.1° |
| C5 | C8 | C9 | H18 | 50.3° | 51.5° |
| C5 | C8 | C9 | H19 | 68.3° | 68.3° |
| C8 | C9 | C10 | C11 | 169.3° | 163.4° |
| C8 | C9 | C10 | H18 | 120.7° | 120.2° |
| C8 | C9 | C10 | H19 | 120.7° | 120.2° |
| C9 | C8 | C5 | C4 | 128.6° | 132.7° |
| C9 | C8 | C5 | C6 | 47.2° | 47.4° |
| C8 | C9 | H18 | H19 | 117.8° | 119.8° |
| C10 | C11 | C12 | H20 | 180.0° | 180.0° |
| C11 | C10 | C9 | H18 | 70.0° | 76.4° |
| C11 | C10 | C9 | H19 | 48.6° | 43.2° |
| C10 | C11 | C12 | H21 | 176.2° | 179.9° |
| C9 | C10 | C11 | C12 | 177.2° | 179.4° |
| C10 | C9 | C8 | H17 | 72.0° | 69.1° |
| C10 | C9 | H18 | H19 | 117.8° | 119.5° |
| C9 | C10 | C11 | H20 | 2.8° | 0.6° |
| C20 | C4 | C5 | C3 | 175.3° | 179.9° |
| C20 | C4 | C5 | C6 | 174.9° | 180.0° |
| C20 | C4 | C3 | C2 | 174.8° | 180.0° |
| C4 | C20 | C19 | H7 | 172.2° | 172.9° |
| C4 | C20 | C19 | H8 | 67.8° | 66.8° |
| C4 | C20 | H9 | H10 | 119.4° | 120.1° |
| C20 | C4 | C3 | H11 | 5.2° | 0.1° |
| C4 | C5 | C6 | C7 | 0.2° | 0.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.1° |
| C5 | C4 | C20 | H9 | 104.6° | 100.1° |
| C5 | C4 | C20 | H10 | 135.9° | 139.9° |
| C5 | C4 | C3 | H11 | 179.5° | 180.0° |
| C4 | C5 | C6 | H16 | 179.7° | 179.9° |
| C4 | C5 | C8 | H17 | 114.7° | 108.2° |
| C6 | C5 | C4 | C3 | 0.4° | 0.0° |
| C5 | C6 | C7 | H16 | 180.0° | 180.0° |
| C5 | C6 | C7 | O2 | 176.7° | 180.0° |
| C5 | C6 | C7 | C2 | 0.7° | 0.0° |
| C6 | C5 | C8 | H17 | 69.5° | 71.8° |
| C4 | C3 | C2 | C7 | 0.0° | 0.1° |
| C4 | C3 | C2 | H11 | 180.0° | 179.9° |
| C4 | C3 | C2 | O1 | 179.9° | 180.0° |
| C3 | C4 | C20 | H9 | 80.2° | 80.0° |
| C3 | C4 | C20 | H10 | 39.4° | 40.1° |
| C6 | C7 | O2 | C2 | 177.4° | 180.0° |
| C6 | C7 | C2 | C3 | 0.6° | 0.0° |
| C6 | C7 | C2 | O1 | 179.3° | 180.0° |
| C6 | C7 | O2 | H15 | 180.0° | 90.0° |
| O2 | C7 | C2 | C3 | 177.0° | 180.0° |
| O2 | C7 | C2 | O1 | 3.1° | 0.0° |
| O2 | C7 | C6 | H16 | 3.3° | 0.0° |
| C7 | C2 | C3 | O1 | 179.9° | 180.0° |
| C7 | C2 | O1 | C1 | 176.5° | 179.9° |
| C7 | C2 | C3 | H11 | 180.0° | 180.0° |
| C2 | C7 | O2 | H15 | 2.6° | 90.0° |
| C2 | C7 | C6 | H16 | 179.3° | 180.0° |
| C3 | C2 | O1 | C1 | 3.4° | 0.0° |
| O1 | C2 | C3 | H11 | 0.1° | 0.0° |
| C2 | O1 | C1 | H12 | 180.0° | 60.0° |
| C2 | O1 | C1 | H13 | 60.0° | 180.0° |
| C2 | O1 | C1 | H14 | 60.0° | 60.1° |
| O1 | C1 | H12 | H13 | 120.0° | 120.0° |
| O1 | C1 | H12 | H14 | 120.0° | 120.0° |
| O1 | C1 | H13 | H14 | 120.0° | 119.9° |
| H1 | C16 | H2 | H3 | 120.0° | 119.9° |
| H7 | C19 | C20 | H9 | 52.0° | 52.9° |
| H7 | C19 | C20 | H10 | 67.6° | 67.2° |
| H8 | C19 | C20 | H9 | 172.0° | 173.2° |
| H8 | C19 | C20 | H10 | 52.4° | 53.1° |
| H12 | C1 | H13 | H14 | 120.0° | 120.0° |
| H17 | C8 | C9 | H18 | 167.3° | 170.7° |
| H17 | C8 | C9 | H19 | 48.7° | 51.0° |
| H20 | C11 | C12 | H21 | 3.8° | 0.0° |
| H22 | C14 | H23 | H24 | 120.0° | 119.9° |
