XZC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | O | sing | 1.43Å | 1.42Å | |
| C2 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| O | C1 | sing | 1.36Å | 1.37Å | |
| C1 | C22 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C22 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.48Å | 1.48Å | |
| C6 | C21 | doub | 1.39Å | 1.40Å | Aromatic |
| C6 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | N | sing | 1.40Å | 1.41Å | |
| C10 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| N | C11 | sing | 1.35Å | 1.35Å | |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| C11 | C12 | sing | 1.51Å | 1.51Å | |
| C11 | O4 | doub | 1.21Å | 1.23Å | |
| C20 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C18 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C17 | C16 | sing | 1.51Å | 1.50Å | |
| C15 | B | sing | 1.56Å | 1.63Å | |
| C16 | O3 | sing | 1.44Å | 1.45Å | |
| B | O2 | sing | 1.37Å | 1.48Å | |
| B | O3 | sing | 1.38Å | 1.46Å | |
| B | O1 | sing | 1.37Å | 1.48Å | |
| 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 | |
| C4 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H7 | sing | 1.08Å | 1.08Å | |
| N | H8 | sing | 0.97Å | 1.00Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C | H10 | sing | 1.09Å | 1.10Å | |
| C | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H14 | sing | 1.09Å | 1.10Å | |
| C13 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | 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) |
| C | O | C1 | 117.6° | 117.0° |
| O | C | H9 | 109.5° | 109.5° |
| O | C | H10 | 109.5° | 109.5° |
| O | C | H11 | 109.5° | 109.5° |
| C3 | C2 | C1 | 119.1° | 120.2° |
| C2 | C3 | C4 | 120.5° | 120.2° |
| C2 | C3 | H6 | 119.7° | 120.0° |
| C3 | C2 | H7 | 120.5° | 119.9° |
| C2 | C1 | O | 121.1° | 120.0° |
| C2 | C1 | C22 | 121.0° | 120.0° |
| C1 | C2 | H7 | 120.5° | 119.9° |
| C3 | C4 | C5 | 120.8° | 120.0° |
| C3 | C4 | H5 | 119.6° | 120.0° |
| C4 | C3 | H6 | 119.8° | 119.9° |
| O | C1 | C22 | 117.9° | 120.0° |
| C1 | C22 | C5 | 120.1° | 119.9° |
| C1 | C22 | H22 | 120.0° | 120.1° |
| C4 | C5 | C22 | 118.6° | 119.8° |
| C4 | C5 | C6 | 121.0° | 120.1° |
| C5 | C4 | H5 | 119.6° | 120.0° |
| C22 | C5 | C6 | 120.3° | 120.2° |
| C5 | C22 | H22 | 119.9° | 120.1° |
| C5 | C6 | C21 | 120.5° | 120.1° |
| C5 | C6 | C7 | 121.1° | 120.0° |
| C21 | C6 | C7 | 118.3° | 119.8° |
| C6 | C21 | C10 | 121.2° | 119.8° |
| C6 | C21 | H21 | 119.4° | 120.1° |
| C6 | C7 | C8 | 120.7° | 120.0° |
| C6 | C7 | H1 | 119.6° | 120.0° |
| C21 | C10 | N | 119.8° | 120.0° |
| C21 | C10 | C9 | 119.6° | 120.0° |
| C10 | C21 | H21 | 119.4° | 120.1° |
| C7 | C8 | C9 | 120.4° | 120.2° |
| C8 | C7 | H1 | 119.7° | 120.0° |
| C7 | C8 | H2 | 119.8° | 119.9° |
| N | C10 | C9 | 120.6° | 120.0° |
| C10 | N | C11 | 127.7° | 120.0° |
| C10 | N | H8 | 116.2° | 120.0° |
| C10 | C9 | C8 | 119.7° | 120.2° |
| C10 | C9 | H3 | 120.1° | 119.9° |
| C9 | C8 | H2 | 119.8° | 119.9° |
| C8 | C9 | H3 | 120.1° | 119.9° |
| N | C11 | C12 | 114.3° | 120.0° |
| N | C11 | O4 | 123.9° | 120.0° |
| C11 | N | H8 | 116.1° | 120.0° |
| C20 | C19 | C18 | 119.9° | 120.1° |
| C19 | C20 | C14 | 120.9° | 120.1° |
| C20 | C19 | H19 | 120.1° | 120.0° |
| C19 | C20 | H20 | 119.5° | 119.9° |
| C19 | C18 | C17 | 119.1° | 119.9° |
| C19 | C18 | H18 | 120.4° | 120.1° |
| C18 | C19 | H19 | 120.1° | 120.0° |
| C12 | C11 | O4 | 121.7° | 120.0° |
| C11 | C12 | C13 | 112.8° | 109.5° |
| C11 | C12 | H12 | 108.6° | 109.5° |
| C11 | C12 | H13 | 108.6° | 109.4° |
| C20 | C14 | C13 | 119.6° | 120.1° |
| C20 | C14 | C15 | 119.8° | 119.8° |
| C14 | C20 | H20 | 119.5° | 120.0° |
| C12 | C13 | C14 | 112.5° | 109.5° |
| C13 | C12 | H12 | 108.6° | 109.5° |
| C13 | C12 | H13 | 108.7° | 109.4° |
| C12 | C13 | H14 | 108.7° | 109.5° |
| C12 | C13 | H15 | 108.7° | 109.5° |
| C18 | C17 | C15 | 122.3° | 120.0° |
| C18 | C17 | C16 | 126.7° | 133.6° |
| C17 | C18 | H18 | 120.4° | 120.1° |
| C13 | C14 | C15 | 120.6° | 120.1° |
| C14 | C13 | H14 | 108.7° | 109.5° |
| C14 | C13 | H15 | 108.7° | 109.5° |
| C14 | C15 | C17 | 118.0° | 120.1° |
| C14 | C15 | B | 135.1° | 133.6° |
| C15 | C17 | C16 | 111.1° | 106.3° |
| C17 | C15 | B | 106.8° | 106.2° |
| C17 | C16 | O3 | 106.1° | 106.5° |
| C17 | C16 | H16 | 110.3° | 110.0° |
| C17 | C16 | H17 | 110.3° | 110.1° |
| C15 | B | O2 | 116.2° | 110.1° |
| C15 | B | O3 | 102.2° | 106.0° |
| C15 | B | O1 | 115.2° | 110.2° |
| C16 | O3 | B | 111.7° | 106.0° |
| O3 | C16 | H16 | 110.3° | 110.0° |
| O3 | C16 | H17 | 110.3° | 110.1° |
| O2 | B | O3 | 110.8° | 110.1° |
| O2 | B | O1 | 105.9° | 110.2° |
| B | O2 | H23 | 109.5° | 114.0° |
| O3 | B | O1 | 106.0° | 110.1° |
| B | O1 | H4 | 109.5° | 114.0° |
| H9 | C | H10 | 109.5° | 109.4° |
| H9 | C | H11 | 109.4° | 109.5° |
| H10 | C | H11 | 109.5° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H14 | C13 | H15 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | O | C1 | C2 | 24.6° | 0.2° |
| C | O | C1 | C22 | 155.7° | 180.0° |
| O | C | H9 | H10 | 120.0° | 120.0° |
| O | C | H9 | H11 | 120.0° | 120.0° |
| O | C | H10 | H11 | 120.0° | 120.0° |
| C3 | C2 | C1 | H7 | 180.0° | 180.0° |
| C2 | C3 | C4 | H6 | 180.0° | 179.9° |
| C3 | C2 | C1 | O | 179.5° | 179.8° |
| C3 | C2 | C1 | C22 | 0.1° | 0.1° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H5 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | C1 | O | C22 | 179.7° | 179.8° |
| C2 | C1 | C22 | C5 | 0.0° | 0.1° |
| C1 | C2 | C3 | H6 | 179.9° | 179.9° |
| C2 | C1 | C22 | H22 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C3 | C4 | C5 | C22 | 0.1° | 0.0° |
| C3 | C4 | C5 | C6 | 179.5° | 180.0° |
| C4 | C3 | C2 | H7 | 179.8° | 179.9° |
| O | C1 | C22 | C5 | 179.7° | 179.7° |
| O | C1 | C2 | H7 | 0.5° | 0.2° |
| C1 | O | C | H9 | 180.0° | 60.0° |
| C1 | O | C | H10 | 60.0° | 60.0° |
| C1 | O | C | H11 | 60.0° | 179.9° |
| O | C1 | C22 | H22 | 0.3° | 0.2° |
| C1 | C22 | C5 | C4 | 0.1° | 0.1° |
| C1 | C22 | C5 | H22 | 180.0° | 179.9° |
| C1 | C22 | C5 | C6 | 179.5° | 179.9° |
| C22 | C1 | C2 | H7 | 179.8° | 180.0° |
| C4 | C5 | C22 | C6 | 179.6° | 180.0° |
| C4 | C5 | C6 | C21 | 141.0° | 0.0° |
| C4 | C5 | C6 | C7 | 39.3° | 180.0° |
| C5 | C4 | C3 | H6 | 180.0° | 179.9° |
| C4 | C5 | C22 | H22 | 179.8° | 180.0° |
| C22 | C5 | C6 | C21 | 38.6° | 180.0° |
| C22 | C5 | C6 | C7 | 141.0° | 0.0° |
| C22 | C5 | C4 | H5 | 179.9° | 180.0° |
| C5 | C6 | C21 | C7 | 179.7° | 180.0° |
| C5 | C6 | C21 | C10 | 179.6° | 179.5° |
| C5 | C6 | C7 | C8 | 179.7° | 180.0° |
| C5 | C6 | C7 | H1 | 0.3° | 0.2° |
| C6 | C5 | C4 | H5 | 0.5° | 0.0° |
| C5 | C6 | C21 | H21 | 0.4° | 0.0° |
| C6 | C5 | C22 | H22 | 0.5° | 0.0° |
| C6 | C21 | C10 | H21 | 180.0° | 179.5° |
| C21 | C6 | C7 | C8 | 0.0° | 0.0° |
| C6 | C21 | C10 | N | 179.8° | 179.7° |
| C6 | C21 | C10 | C9 | 0.1° | 0.8° |
| C21 | C6 | C7 | H1 | 180.0° | 179.8° |
| C7 | C6 | C21 | C10 | 0.1° | 0.5° |
| C6 | C7 | C8 | H1 | 180.0° | 179.8° |
| C6 | C7 | C8 | C9 | 0.0° | 0.2° |
| C6 | C7 | C8 | H2 | 180.0° | 179.8° |
| C7 | C6 | C21 | H21 | 179.9° | 180.0° |
| C21 | C10 | N | C9 | 180.0° | 179.5° |
| C21 | C10 | C9 | C8 | 0.1° | 0.5° |
| C21 | C10 | N | C11 | 126.7° | 144.4° |
| C21 | C10 | C9 | H3 | 179.9° | 179.5° |
| C21 | C10 | N | H8 | 53.3° | 35.6° |
| C7 | C8 | C9 | C10 | 0.0° | 0.0° |
| C7 | C8 | C9 | H2 | 180.0° | 180.0° |
| C7 | C8 | C9 | H3 | 180.0° | 180.0° |
| N | C10 | C9 | C8 | 179.8° | 180.0° |
| C10 | N | C11 | H8 | 180.0° | 180.0° |
| C10 | N | C11 | C12 | 177.6° | 175.3° |
| C10 | N | C11 | O4 | 2.2° | 4.6° |
| N | C10 | C9 | H3 | 0.1° | 0.0° |
| N | C10 | C21 | H21 | 0.2° | 0.2° |
| C10 | C9 | C8 | H3 | 180.0° | 179.9° |
| C9 | C10 | N | C11 | 53.2° | 35.1° |
| C10 | C9 | C8 | H2 | 180.0° | 180.0° |
| C9 | C10 | N | H8 | 126.8° | 144.9° |
| C9 | C10 | C21 | H21 | 179.8° | 179.7° |
| C9 | C8 | C7 | H1 | 180.0° | 180.0° |
| N | C11 | C12 | O4 | 179.8° | 179.9° |
| N | C11 | C12 | C13 | 120.6° | 180.0° |
| N | C11 | C12 | H12 | 0.1° | 59.9° |
| N | C11 | C12 | H13 | 118.9° | 60.1° |
| C20 | C19 | C18 | H19 | 180.0° | 179.9° |
| C19 | C20 | C14 | H20 | 180.0° | 179.9° |
| C20 | C19 | C18 | C17 | 0.3° | 0.0° |
| C19 | C20 | C14 | C13 | 179.7° | 179.9° |
| C19 | C20 | C14 | C15 | 0.2° | 0.1° |
| C20 | C19 | C18 | H18 | 179.7° | 180.0° |
| C18 | C19 | C20 | C14 | 0.3° | 0.1° |
| C19 | C18 | C17 | H18 | 180.0° | 180.0° |
| C19 | C18 | C17 | C15 | 0.2° | 0.1° |
| C19 | C18 | C17 | C16 | 179.1° | 179.9° |
| C18 | C19 | C20 | H20 | 179.7° | 180.0° |
| C11 | C12 | C13 | H12 | 120.5° | 120.1° |
| C11 | C12 | C13 | H13 | 120.5° | 119.9° |
| C11 | C12 | C13 | C14 | 66.2° | 179.9° |
| C12 | C11 | N | H8 | 2.4° | 4.7° |
| C11 | C12 | H12 | H13 | 118.5° | 120.0° |
| C11 | C12 | C13 | H14 | 173.3° | 60.0° |
| C11 | C12 | C13 | H15 | 54.2° | 60.0° |
| O4 | C11 | C12 | C13 | 59.6° | 0.1° |
| O4 | C11 | N | H8 | 177.8° | 175.4° |
| O4 | C11 | C12 | H12 | 179.9° | 120.0° |
| O4 | C11 | C12 | H13 | 60.9° | 120.0° |
| C20 | C14 | C13 | C12 | 28.4° | 95.0° |
| C20 | C14 | C13 | C15 | 179.9° | 180.0° |
| C20 | C14 | C15 | C17 | 0.7° | 0.0° |
| C20 | C14 | C15 | B | 177.4° | 179.9° |
| C20 | C14 | C13 | H14 | 92.1° | 145.0° |
| C20 | C14 | C13 | H15 | 148.8° | 25.0° |
| C14 | C20 | C19 | H19 | 179.7° | 180.0° |
| C12 | C13 | C14 | H14 | 120.4° | 120.0° |
| C12 | C13 | C14 | H15 | 120.5° | 120.0° |
| C12 | C13 | C14 | C15 | 151.5° | 85.0° |
| C13 | C12 | H12 | H13 | 118.5° | 120.0° |
| C12 | C13 | H14 | H15 | 118.6° | 120.0° |
| C18 | C17 | C15 | C14 | 0.7° | 0.1° |
| C18 | C17 | C15 | C16 | 179.4° | 179.9° |
| C18 | C17 | C15 | B | 177.9° | 179.9° |
| C18 | C17 | C16 | O3 | 169.7° | 162.4° |
| C18 | C17 | C16 | H16 | 70.8° | 78.4° |
| C18 | C17 | C16 | H17 | 50.3° | 43.1° |
| C17 | C18 | C19 | H19 | 179.7° | 180.0° |
| C13 | C14 | C15 | C17 | 179.2° | 180.0° |
| C13 | C14 | C15 | B | 2.7° | 0.1° |
| C14 | C13 | C12 | H12 | 54.2° | 60.0° |
| C14 | C13 | C12 | H13 | 173.3° | 60.0° |
| C14 | C13 | H14 | H15 | 118.6° | 120.0° |
| C13 | C14 | C20 | H20 | 0.3° | 0.0° |
| C14 | C15 | C17 | B | 178.6° | 179.9° |
| C14 | C15 | C17 | C16 | 178.7° | 179.9° |
| C14 | C15 | B | O2 | 67.2° | 42.8° |
| C14 | C15 | B | O3 | 172.0° | 161.8° |
| C14 | C15 | B | O1 | 57.5° | 79.1° |
| C15 | C14 | C13 | H14 | 88.0° | 35.0° |
| C15 | C14 | C13 | H15 | 31.1° | 155.0° |
| C15 | C14 | C20 | H20 | 179.8° | 180.0° |
| C15 | C17 | C16 | O3 | 10.9° | 17.6° |
| C17 | C15 | B | O2 | 114.6° | 137.1° |
| C17 | C15 | B | O3 | 6.2° | 18.1° |
| C17 | C15 | B | O1 | 120.7° | 101.0° |
| C15 | C17 | C16 | H16 | 108.5° | 101.6° |
| C15 | C17 | C16 | H17 | 130.3° | 136.9° |
| C15 | C17 | C18 | H18 | 179.8° | 179.9° |
| C16 | C17 | C15 | B | 2.7° | 0.2° |
| C17 | C16 | O3 | H16 | 119.5° | 119.2° |
| C17 | C16 | O3 | H17 | 119.4° | 119.3° |
| C17 | C16 | O3 | B | 15.4° | 29.6° |
| C17 | C16 | H16 | H17 | 121.6° | 121.5° |
| C16 | C17 | C18 | H18 | 0.9° | 0.2° |
| C15 | B | O3 | C16 | 13.3° | 29.0° |
| C15 | B | O2 | O3 | 116.1° | 116.5° |
| C15 | B | O2 | O1 | 129.4° | 121.8° |
| C15 | B | O3 | O1 | 121.0° | 119.2° |
| C15 | B | O1 | H4 | 180.0° | 179.0° |
| C15 | B | O2 | H23 | 180.0° | 177.9° |
| C16 | O3 | B | O2 | 111.1° | 148.1° |
| C16 | O3 | B | O1 | 134.4° | 90.2° |
| O3 | C16 | H16 | H17 | 121.6° | 121.5° |
| O2 | B | O3 | O1 | 114.5° | 121.7° |
| O2 | B | O1 | H4 | 50.1° | 59.2° |
| O3 | B | O1 | H4 | 67.7° | 62.4° |
| B | O3 | C16 | H16 | 104.0° | 89.7° |
| B | O3 | C16 | H17 | 134.9° | 148.9° |
| O3 | B | O2 | H23 | 63.9° | 61.4° |
| O1 | B | O2 | H23 | 50.6° | 60.3° |
| H1 | C7 | C8 | H2 | 0.0° | 0.0° |
| H2 | C8 | C9 | H3 | 0.0° | 0.0° |
| H5 | C4 | C3 | H6 | 0.0° | 0.0° |
| H6 | C3 | C2 | H7 | 0.2° | 0.0° |
| H9 | C | H10 | H11 | 119.9° | 120.0° |
| H12 | C12 | C13 | H14 | 66.2° | 180.0° |
| H12 | C12 | C13 | H15 | 174.7° | 60.0° |
| H13 | C12 | C13 | H14 | 52.8° | 59.9° |
| H13 | C12 | C13 | H15 | 66.3° | 180.0° |
| H18 | C18 | C19 | H19 | 0.3° | 0.1° |
| H19 | C19 | C20 | H20 | 0.3° | 0.1° |
