XYX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O4 | C17 | doub | 1.21Å | 1.22Å | |
| C18 | C17 | sing | 1.51Å | 1.49Å | |
| C17 | C16 | sing | 1.47Å | 1.49Å | |
| C16 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C15 | C14 | sing | 1.37Å | 1.38Å | Aromatic |
| C19 | C20 | doub | 1.37Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.48Å | |
| C12 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C12 | C21 | sing | 1.39Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | N | sing | 1.40Å | 1.41Å | |
| C10 | C23 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| N | C | sing | 1.35Å | 1.35Å | |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C9 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.51Å | |
| C | O | doub | 1.21Å | 1.23Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.51Å | 1.52Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C6 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | sing | 1.51Å | 1.50Å | |
| C4 | B | sing | 1.56Å | 1.63Å | |
| C5 | O3 | sing | 1.44Å | 1.45Å | |
| B | O3 | sing | 1.38Å | 1.44Å | |
| B | O1 | sing | 1.37Å | 1.50Å | |
| B | O2 | sing | 1.37Å | 1.53Å | |
| C7 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| O1 | H4 | sing | 0.97Å | 0.95Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C5 | H7 | sing | 1.09Å | 1.10Å | |
| C5 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| N | H11 | sing | 0.97Å | 1.00Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.08Å | 1.08Å | |
| C15 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C18 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| C22 | H21 | sing | 1.08Å | 1.08Å | |
| C23 | H22 | sing | 1.08Å | 1.08Å | |
| O2 | H23 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O4 | C17 | C18 | 120.7° | 120.0° |
| O4 | C17 | C16 | 120.2° | 120.0° |
| C18 | C17 | C16 | 119.1° | 120.0° |
| C17 | C18 | H15 | 109.5° | 109.4° |
| C17 | C18 | H16 | 109.5° | 109.5° |
| C17 | C18 | H17 | 109.4° | 109.5° |
| C17 | C16 | C15 | 119.9° | 120.1° |
| C17 | C16 | C19 | 121.5° | 120.0° |
| C15 | C16 | C19 | 118.5° | 119.9° |
| C16 | C15 | C14 | 120.7° | 120.0° |
| C16 | C15 | H14 | 119.7° | 120.0° |
| C16 | C19 | C20 | 120.7° | 119.9° |
| C16 | C19 | H18 | 119.6° | 120.1° |
| C15 | C14 | C13 | 121.2° | 120.0° |
| C15 | C14 | H13 | 119.4° | 120.0° |
| C14 | C15 | H14 | 119.6° | 120.0° |
| C19 | C20 | C13 | 120.9° | 120.1° |
| C20 | C19 | H18 | 119.7° | 120.0° |
| C19 | C20 | H19 | 119.5° | 120.0° |
| C14 | C13 | C20 | 118.0° | 120.1° |
| C14 | C13 | C12 | 121.0° | 120.0° |
| C13 | C14 | H13 | 119.4° | 120.0° |
| C20 | C13 | C12 | 121.0° | 119.9° |
| C13 | C20 | H19 | 119.5° | 120.0° |
| C13 | C12 | C11 | 120.2° | 120.1° |
| C13 | C12 | C21 | 121.0° | 120.1° |
| C11 | C12 | C21 | 118.7° | 119.8° |
| C12 | C11 | C10 | 120.9° | 119.8° |
| C12 | C11 | H12 | 119.6° | 120.1° |
| C12 | C21 | C22 | 120.5° | 120.0° |
| C12 | C21 | H20 | 119.7° | 120.0° |
| C11 | C10 | N | 120.6° | 120.0° |
| C11 | C10 | C23 | 119.7° | 120.0° |
| C10 | C11 | H12 | 119.5° | 120.1° |
| C21 | C22 | C23 | 120.3° | 120.2° |
| C22 | C21 | H20 | 119.8° | 120.0° |
| C21 | C22 | H21 | 119.8° | 119.9° |
| N | C10 | C23 | 119.6° | 120.0° |
| C10 | N | C | 125.7° | 120.0° |
| C10 | N | H11 | 117.2° | 120.0° |
| C10 | C23 | C22 | 119.9° | 120.2° |
| C10 | C23 | H22 | 120.0° | 119.9° |
| C23 | C22 | H21 | 119.9° | 119.9° |
| C22 | C23 | H22 | 120.1° | 120.0° |
| N | C | C1 | 114.8° | 120.0° |
| N | C | O | 123.2° | 120.0° |
| C | N | H11 | 117.2° | 120.0° |
| C9 | C8 | C7 | 120.0° | 120.1° |
| C8 | C9 | C3 | 121.1° | 120.1° |
| C9 | C8 | H2 | 120.0° | 120.0° |
| C8 | C9 | H3 | 119.4° | 119.9° |
| C8 | C7 | C6 | 118.9° | 119.8° |
| C8 | C7 | H1 | 120.5° | 120.1° |
| C7 | C8 | H2 | 120.0° | 119.9° |
| C9 | C3 | C2 | 120.4° | 120.1° |
| C9 | C3 | C4 | 119.6° | 119.8° |
| C3 | C9 | H3 | 119.5° | 120.0° |
| C1 | C | O | 122.0° | 120.0° |
| C | C1 | C2 | 113.0° | 109.5° |
| C | C1 | H5 | 108.6° | 109.4° |
| C | C1 | H6 | 108.6° | 109.5° |
| C1 | C2 | C3 | 113.5° | 109.5° |
| C2 | C1 | H5 | 108.6° | 109.5° |
| C2 | C1 | H6 | 108.6° | 109.5° |
| C1 | C2 | H9 | 108.4° | 109.5° |
| C1 | C2 | H10 | 108.5° | 109.5° |
| C7 | C6 | C4 | 122.5° | 120.1° |
| C7 | C6 | C5 | 126.9° | 133.6° |
| C6 | C7 | H1 | 120.6° | 120.1° |
| C2 | C3 | C4 | 120.0° | 120.1° |
| C3 | C2 | H9 | 108.5° | 109.5° |
| C3 | C2 | H10 | 108.4° | 109.4° |
| C3 | C4 | C6 | 118.0° | 120.2° |
| C3 | C4 | B | 133.8° | 133.6° |
| C4 | C6 | C5 | 110.6° | 106.3° |
| C6 | C4 | B | 108.2° | 106.2° |
| C6 | C5 | O3 | 105.1° | 106.5° |
| C6 | C5 | H7 | 110.5° | 110.0° |
| C6 | C5 | H8 | 110.5° | 110.1° |
| C4 | B | O3 | 101.0° | 106.0° |
| C4 | B | O1 | 113.2° | 110.1° |
| C4 | B | O2 | 119.2° | 110.2° |
| C5 | O3 | B | 114.9° | 106.0° |
| O3 | C5 | H7 | 110.6° | 110.0° |
| O3 | C5 | H8 | 110.5° | 110.1° |
| O3 | B | O1 | 108.4° | 110.1° |
| O3 | B | O2 | 110.2° | 110.1° |
| O1 | B | O2 | 104.6° | 110.3° |
| B | O1 | H4 | 109.5° | 114.0° |
| B | O2 | H23 | 109.5° | 114.1° |
| H5 | C1 | H6 | 109.4° | 109.5° |
| H7 | C5 | H8 | 109.5° | 110.1° |
| H9 | C2 | H10 | 109.5° | 109.5° |
| H15 | C18 | H16 | 109.4° | 109.5° |
| H15 | C18 | H17 | 109.5° | 109.5° |
| H16 | C18 | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O4 | C17 | C18 | C16 | 179.3° | 180.0° |
| O4 | C17 | C16 | C15 | 162.4° | 0.0° |
| O4 | C17 | C16 | C19 | 14.9° | 180.0° |
| O4 | C17 | C18 | H15 | 0.0° | 0.0° |
| O4 | C17 | C18 | H16 | 120.0° | 120.0° |
| O4 | C17 | C18 | H17 | 120.0° | 120.0° |
| C18 | C17 | C16 | C15 | 16.9° | 180.0° |
| C18 | C17 | C16 | C19 | 165.8° | 0.0° |
| C17 | C18 | H15 | H16 | 120.0° | 120.0° |
| C17 | C18 | H15 | H17 | 120.0° | 120.0° |
| C17 | C18 | H16 | H17 | 120.0° | 120.0° |
| C17 | C16 | C15 | C19 | 177.4° | 179.9° |
| C17 | C16 | C15 | C14 | 175.7° | 180.0° |
| C17 | C16 | C19 | C20 | 175.6° | 179.7° |
| C17 | C16 | C15 | H14 | 4.3° | 0.1° |
| C16 | C17 | C18 | H15 | 179.3° | 180.0° |
| C16 | C17 | C18 | H16 | 59.3° | 60.0° |
| C16 | C17 | C18 | H17 | 60.7° | 60.0° |
| C17 | C16 | C19 | H18 | 4.4° | 0.1° |
| C16 | C15 | C14 | H14 | 180.0° | 179.9° |
| C15 | C16 | C19 | C20 | 1.7° | 0.2° |
| C16 | C15 | C14 | C13 | 0.1° | 0.1° |
| C16 | C15 | C14 | H13 | 179.9° | 180.0° |
| C15 | C16 | C19 | H18 | 178.3° | 180.0° |
| C19 | C16 | C15 | C14 | 1.7° | 0.1° |
| C16 | C19 | C20 | H18 | 180.0° | 179.8° |
| C16 | C19 | C20 | C13 | 0.2° | 0.5° |
| C19 | C16 | C15 | H14 | 178.4° | 180.0° |
| C16 | C19 | C20 | H19 | 179.8° | 180.0° |
| C15 | C14 | C13 | H13 | 180.0° | 180.0° |
| C15 | C14 | C13 | C20 | 1.4° | 0.2° |
| C15 | C14 | C13 | C12 | 175.1° | 180.0° |
| C19 | C20 | C13 | C14 | 1.4° | 0.5° |
| C19 | C20 | C13 | H19 | 180.0° | 179.5° |
| C19 | C20 | C13 | C12 | 175.1° | 179.7° |
| C14 | C13 | C20 | C12 | 176.5° | 179.8° |
| C14 | C13 | C12 | C11 | 144.9° | 180.0° |
| C14 | C13 | C12 | C21 | 31.2° | 0.0° |
| C13 | C14 | C15 | H14 | 179.9° | 180.0° |
| C14 | C13 | C20 | H19 | 178.7° | 180.0° |
| C20 | C13 | C12 | C11 | 31.5° | 0.2° |
| C20 | C13 | C12 | C21 | 152.4° | 179.7° |
| C20 | C13 | C14 | H13 | 178.6° | 179.7° |
| C13 | C20 | C19 | H18 | 179.8° | 179.7° |
| C13 | C12 | C11 | C21 | 176.2° | 180.0° |
| C13 | C12 | C11 | C10 | 174.7° | 180.0° |
| C13 | C12 | C21 | C22 | 174.6° | 180.0° |
| C13 | C12 | C11 | H12 | 5.3° | 0.0° |
| C12 | C13 | C14 | H13 | 4.9° | 0.0° |
| C12 | C13 | C20 | H19 | 4.8° | 0.2° |
| C13 | C12 | C21 | H20 | 5.3° | 0.0° |
| C12 | C11 | C10 | H12 | 180.0° | 180.0° |
| C11 | C12 | C21 | C22 | 1.5° | 0.0° |
| C12 | C11 | C10 | N | 178.1° | 179.9° |
| C12 | C11 | C10 | C23 | 0.2° | 0.3° |
| C11 | C12 | C21 | H20 | 178.5° | 179.9° |
| C21 | C12 | C11 | C10 | 1.4° | 0.0° |
| C12 | C21 | C22 | H20 | 180.0° | 180.0° |
| C12 | C21 | C22 | C23 | 0.4° | 0.2° |
| C21 | C12 | C11 | H12 | 178.6° | 180.0° |
| C12 | C21 | C22 | H21 | 179.6° | 180.0° |
| C11 | C10 | N | C23 | 177.9° | 179.7° |
| C11 | C10 | C23 | C22 | 1.0° | 0.6° |
| C11 | C10 | N | C | 126.1° | 144.6° |
| C11 | C10 | N | H11 | 53.9° | 35.4° |
| C11 | C10 | C23 | H22 | 179.0° | 179.7° |
| C21 | C22 | C23 | C10 | 0.9° | 0.5° |
| C21 | C22 | C23 | H21 | 180.0° | 179.7° |
| C21 | C22 | C23 | H22 | 179.1° | 179.8° |
| N | C10 | C23 | C22 | 177.0° | 179.8° |
| C10 | N | C | H11 | 180.0° | 180.0° |
| C10 | N | C | C1 | 179.4° | 175.4° |
| C10 | N | C | O | 0.2° | 4.6° |
| N | C10 | C11 | H12 | 1.9° | 0.1° |
| N | C10 | C23 | H22 | 3.0° | 0.1° |
| C10 | C23 | C22 | H22 | 180.0° | 179.7° |
| C23 | C10 | N | C | 51.8° | 35.0° |
| C23 | C10 | N | H11 | 128.2° | 144.9° |
| C23 | C10 | C11 | H12 | 179.8° | 179.7° |
| C10 | C23 | C22 | H21 | 179.2° | 179.7° |
| C23 | C22 | C21 | H20 | 179.6° | 179.8° |
| N | C | C1 | O | 179.2° | 180.0° |
| N | C | C1 | C2 | 115.2° | 180.0° |
| N | C | C1 | H5 | 5.3° | 60.0° |
| N | C | C1 | H6 | 124.2° | 60.0° |
| C9 | C8 | C7 | H2 | 180.0° | 179.9° |
| C8 | C9 | C3 | H3 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 0.1° | 0.1° |
| C8 | C9 | C3 | C2 | 177.4° | 180.0° |
| C8 | C9 | C3 | C4 | 1.1° | 0.2° |
| C9 | C8 | C7 | H1 | 179.9° | 179.7° |
| C7 | C8 | C9 | C3 | 0.8° | 0.1° |
| C8 | C7 | C6 | H1 | 180.0° | 179.6° |
| C8 | C7 | C6 | C4 | 0.9° | 0.3° |
| C8 | C7 | C6 | C5 | 179.0° | 180.0° |
| C7 | C8 | C9 | H3 | 179.2° | 180.0° |
| C9 | C3 | C2 | C1 | 26.4° | 95.0° |
| C9 | C3 | C2 | C4 | 178.5° | 179.7° |
| C9 | C3 | C4 | C6 | 0.3° | 0.4° |
| C9 | C3 | C4 | B | 177.3° | 179.7° |
| C3 | C9 | C8 | H2 | 179.1° | 180.0° |
| C9 | C3 | C2 | H9 | 94.2° | 145.0° |
| C9 | C3 | C2 | H10 | 147.0° | 25.0° |
| C | C1 | C2 | H5 | 120.5° | 120.0° |
| C | C1 | C2 | H6 | 120.5° | 120.0° |
| C | C1 | C2 | C3 | 67.1° | 180.0° |
| C | C1 | H5 | H6 | 118.4° | 120.0° |
| C | C1 | C2 | H9 | 172.3° | 60.0° |
| C | C1 | C2 | H10 | 53.5° | 60.0° |
| C1 | C | N | H11 | 0.6° | 4.6° |
| O | C | C1 | C2 | 64.0° | 0.0° |
| O | C | C1 | H5 | 175.5° | 120.0° |
| O | C | C1 | H6 | 56.6° | 120.0° |
| O | C | N | H11 | 179.8° | 175.4° |
| C1 | C2 | C3 | H9 | 120.6° | 120.0° |
| C1 | C2 | C3 | H10 | 120.6° | 120.0° |
| C1 | C2 | C3 | C4 | 155.1° | 84.7° |
| C2 | C1 | H5 | H6 | 118.4° | 120.0° |
| C1 | C2 | H9 | H10 | 118.1° | 120.0° |
| C7 | C6 | C4 | C3 | 0.6° | 0.4° |
| C7 | C6 | C4 | C5 | 179.9° | 179.8° |
| C7 | C6 | C4 | B | 177.1° | 179.9° |
| C7 | C6 | C5 | O3 | 176.3° | 162.4° |
| C6 | C7 | C8 | H2 | 179.9° | 180.0° |
| C7 | C6 | C5 | H7 | 64.4° | 43.3° |
| C7 | C6 | C5 | H8 | 57.0° | 78.2° |
| C2 | C3 | C4 | C6 | 178.1° | 179.8° |
| C2 | C3 | C4 | B | 1.2° | 0.6° |
| C2 | C3 | C9 | H3 | 2.6° | 0.1° |
| C3 | C2 | C1 | H5 | 53.5° | 60.0° |
| C3 | C2 | C1 | H6 | 172.4° | 60.0° |
| C3 | C2 | H9 | H10 | 118.1° | 120.0° |
| C3 | C4 | C6 | B | 177.7° | 179.5° |
| C3 | C4 | C6 | C5 | 179.2° | 179.8° |
| C3 | C4 | B | O3 | 178.3° | 161.3° |
| C3 | C4 | B | O1 | 62.6° | 79.6° |
| C3 | C4 | B | O2 | 61.0° | 42.3° |
| C4 | C3 | C9 | H3 | 178.9° | 179.8° |
| C4 | C3 | C2 | H9 | 84.3° | 35.2° |
| C4 | C3 | C2 | H10 | 34.5° | 155.3° |
| C4 | C6 | C5 | O3 | 3.9° | 17.8° |
| C6 | C4 | B | O3 | 1.1° | 18.0° |
| C6 | C4 | B | O1 | 114.6° | 101.0° |
| C6 | C4 | B | O2 | 121.8° | 137.1° |
| C4 | C6 | C7 | H1 | 179.1° | 179.9° |
| C4 | C6 | C5 | H7 | 115.5° | 136.9° |
| C4 | C6 | C5 | H8 | 123.2° | 101.6° |
| C5 | C6 | C4 | B | 3.1° | 0.3° |
| C6 | C5 | O3 | H7 | 119.3° | 119.2° |
| C6 | C5 | O3 | H8 | 119.3° | 119.3° |
| C6 | C5 | O3 | B | 3.2° | 29.7° |
| C5 | C6 | C7 | H1 | 1.0° | 0.3° |
| C6 | C5 | H7 | H8 | 122.0° | 121.5° |
| C4 | B | O3 | C5 | 1.4° | 29.0° |
| C4 | B | O3 | O1 | 119.1° | 119.1° |
| C4 | B | O3 | O2 | 126.9° | 119.1° |
| C4 | B | O1 | O2 | 131.3° | 121.8° |
| C4 | B | O1 | H4 | 180.0° | 180.0° |
| C4 | B | O2 | H23 | 180.0° | 180.0° |
| C5 | O3 | B | O1 | 120.6° | 90.0° |
| C5 | O3 | B | O2 | 125.5° | 148.2° |
| O3 | C5 | H7 | H8 | 122.0° | 121.5° |
| O3 | B | O1 | O2 | 117.6° | 121.7° |
| O3 | B | O1 | H4 | 68.8° | 63.5° |
| B | O3 | C5 | H7 | 116.1° | 148.9° |
| B | O3 | C5 | H8 | 122.5° | 89.7° |
| O3 | B | O2 | H23 | 64.0° | 63.5° |
| O1 | B | O2 | H23 | 52.3° | 58.2° |
| O2 | B | O1 | H4 | 48.8° | 58.2° |
| H1 | C7 | C8 | H2 | 0.1° | 0.3° |
| H2 | C8 | C9 | H3 | 0.8° | 0.0° |
| H5 | C1 | C2 | H9 | 67.2° | 59.9° |
| H5 | C1 | C2 | H10 | 174.1° | 180.0° |
| H6 | C1 | C2 | H9 | 51.8° | NaN° |
| H6 | C1 | C2 | H10 | 67.0° | 59.9° |
| H13 | C14 | C15 | H14 | 0.1° | 0.0° |
| H15 | C18 | H16 | H17 | 120.0° | 120.0° |
| H18 | C19 | C20 | H19 | 0.2° | 0.2° |
| H20 | C21 | C22 | H21 | 0.4° | 0.0° |
| H21 | C22 | C23 | H22 | 0.9° | 0.0° |
