CVK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | C6 | sing | 1.39Å | 1.36Å | Aromatic |
| O7 | C6 | sing | 1.36Å | 1.38Å | |
| O7 | C8 | sing | 1.43Å | 1.44Å | |
| C2 | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C1 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.38Å | Aromatic |
| C5 | O10 | sing | 1.36Å | 1.36Å | |
| C4 | C11 | sing | 1.48Å | 1.49Å | |
| C9 | O10 | sing | 1.43Å | 1.43Å | |
| C12 | C11 | doub | 1.39Å | 1.37Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C16 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C26 | N25 | sing | 1.47Å | 1.50Å | |
| C14 | C15 | sing | 1.39Å | 1.37Å | Aromatic |
| C14 | N17 | sing | 1.40Å | 1.33Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | sing | 1.38Å | 1.35Å | Aromatic |
| C23 | C18 | sing | 1.39Å | 1.36Å | Aromatic |
| C15 | O28 | sing | 1.36Å | 1.36Å | |
| C27 | N25 | sing | 1.47Å | 1.49Å | |
| C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | N17 | sing | 1.40Å | 1.39Å | |
| C18 | C19 | doub | 1.39Å | 1.40Å | Aromatic |
| N25 | C24 | sing | 1.47Å | 1.52Å | |
| C20 | C19 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C24 | sing | 1.51Å | 1.52Å | |
| O28 | C29 | sing | 1.43Å | 1.43Å | |
| C29 | H1 | sing | 1.09Å | 1.10Å | |
| C29 | H2 | sing | 1.09Å | 1.10Å | |
| C29 | H3 | sing | 1.09Å | 1.10Å | |
| N17 | H4 | sing | 0.97Å | 1.00Å | |
| C23 | H5 | sing | 1.08Å | 1.08Å | |
| C22 | H6 | sing | 1.08Å | 1.08Å | |
| C21 | H7 | sing | 1.08Å | 1.08Å | |
| C24 | H8 | sing | 1.09Å | 1.10Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C27 | H11 | sing | 1.09Å | 1.10Å | |
| C27 | H12 | sing | 1.09Å | 1.10Å | |
| C27 | H13 | sing | 1.09Å | 1.10Å | |
| C26 | H14 | sing | 1.09Å | 1.10Å | |
| C26 | H15 | sing | 1.09Å | 1.10Å | |
| C26 | H16 | sing | 1.09Å | 1.10Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C13 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H19 | sing | 1.08Å | 1.08Å | |
| C16 | H20 | sing | 1.08Å | 1.08Å | |
| C1 | H21 | sing | 1.08Å | 1.08Å | |
| C9 | H22 | sing | 1.09Å | 1.10Å | |
| C9 | H23 | sing | 1.09Å | 1.10Å | |
| C8 | H24 | sing | 1.09Å | 1.10Å | |
| C8 | H25 | sing | 1.09Å | 1.10Å | |
| C3 | H26 | sing | 1.08Å | 1.08Å | |
| C2 | H27 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C3 | C6 | 119.0° | 120.4° |
| C3 | C2 | C1 | 121.0° | 120.2° |
| C2 | C3 | H26 | 120.5° | 119.8° |
| C3 | C2 | H27 | 119.5° | 119.9° |
| C3 | C6 | O7 | 117.1° | 119.4° |
| C3 | C6 | C5 | 119.9° | 119.9° |
| C6 | C3 | H26 | 120.5° | 119.8° |
| C6 | O7 | C8 | 117.4° | 116.7° |
| O7 | C6 | C5 | 123.0° | 120.7° |
| O7 | C8 | C9 | 111.1° | 108.2° |
| O7 | C8 | H24 | 109.1° | 109.7° |
| O7 | C8 | H25 | 109.1° | 109.7° |
| C2 | C1 | C4 | 121.1° | 120.0° |
| C2 | C1 | H21 | 119.5° | 120.0° |
| C1 | C2 | H27 | 119.5° | 119.9° |
| C6 | C5 | C4 | 121.4° | 119.7° |
| C6 | C5 | O10 | 119.1° | 120.8° |
| C8 | C9 | O10 | 112.6° | 108.2° |
| C8 | C9 | H22 | 108.7° | 109.7° |
| C8 | C9 | H23 | 108.7° | 109.8° |
| C9 | C8 | H24 | 109.0° | 109.8° |
| C9 | C8 | H25 | 109.1° | 109.7° |
| C1 | C4 | C5 | 117.7° | 119.8° |
| C1 | C4 | C11 | 121.2° | 120.1° |
| C4 | C1 | H21 | 119.5° | 120.0° |
| C4 | C5 | O10 | 119.5° | 119.4° |
| C5 | C4 | C11 | 121.0° | 120.1° |
| C5 | O10 | C9 | 118.3° | 116.7° |
| C4 | C11 | C12 | 120.3° | 120.1° |
| C4 | C11 | C16 | 122.3° | 120.0° |
| O10 | C9 | H22 | 108.7° | 109.7° |
| O10 | C9 | H23 | 108.7° | 109.7° |
| C11 | C12 | C13 | 122.3° | 120.1° |
| C12 | C11 | C16 | 117.4° | 119.9° |
| C11 | C12 | H19 | 118.9° | 119.9° |
| C12 | C13 | C14 | 120.3° | 120.1° |
| C12 | C13 | H18 | 119.9° | 119.9° |
| C13 | C12 | H19 | 118.9° | 120.0° |
| C11 | C16 | C15 | 121.1° | 119.9° |
| C11 | C16 | H20 | 119.4° | 120.1° |
| C13 | C14 | C15 | 117.9° | 120.0° |
| C13 | C14 | N17 | 126.5° | 120.0° |
| C14 | C13 | H18 | 119.8° | 119.9° |
| C16 | C15 | C14 | 121.0° | 120.0° |
| C16 | C15 | O28 | 121.7° | 120.1° |
| C15 | C16 | H20 | 119.5° | 120.0° |
| C26 | N25 | C27 | 107.4° | 111.0° |
| C26 | N25 | C24 | 117.1° | 111.0° |
| N25 | C26 | H14 | 109.5° | 109.4° |
| N25 | C26 | H15 | 109.5° | 109.5° |
| N25 | C26 | H16 | 109.5° | 109.5° |
| C15 | C14 | N17 | 115.6° | 120.0° |
| C14 | C15 | O28 | 117.3° | 120.0° |
| C14 | N17 | C18 | 131.7° | 120.0° |
| C14 | N17 | H4 | 114.1° | 120.0° |
| C23 | C22 | C21 | 119.7° | 120.1° |
| C22 | C23 | C18 | 123.9° | 120.0° |
| C22 | C23 | H5 | 118.1° | 120.0° |
| C23 | C22 | H6 | 120.2° | 120.0° |
| C22 | C21 | C20 | 118.5° | 120.1° |
| C21 | C22 | H6 | 120.2° | 119.9° |
| C22 | C21 | H7 | 120.8° | 119.9° |
| C23 | C18 | N17 | 128.7° | 120.1° |
| C23 | C18 | C19 | 116.5° | 119.8° |
| C18 | C23 | H5 | 118.0° | 120.1° |
| C15 | O28 | C29 | 124.2° | 117.0° |
| C27 | N25 | C24 | 114.2° | 111.0° |
| N25 | C27 | H11 | 109.5° | 109.4° |
| N25 | C27 | H12 | 109.5° | 109.5° |
| N25 | C27 | H13 | 109.5° | 109.5° |
| C21 | C20 | C19 | 121.0° | 120.1° |
| C21 | C20 | C24 | 117.9° | 119.9° |
| C20 | C21 | H7 | 120.7° | 120.0° |
| N17 | C18 | C19 | 114.3° | 120.1° |
| C18 | N17 | H4 | 114.1° | 120.0° |
| C18 | C19 | C20 | 120.2° | 119.9° |
| C18 | C19 | H17 | 119.9° | 120.0° |
| N25 | C24 | C20 | 110.2° | 109.5° |
| N25 | C24 | H8 | 109.3° | 109.5° |
| N25 | C24 | H9 | 109.3° | 109.5° |
| C19 | C20 | C24 | 121.0° | 120.0° |
| C20 | C19 | H17 | 119.9° | 120.1° |
| C20 | C24 | H8 | 109.3° | 109.4° |
| C20 | C24 | H9 | 109.3° | 109.5° |
| O28 | C29 | H1 | 109.5° | 109.4° |
| O28 | C29 | H2 | 109.4° | 109.4° |
| O28 | C29 | H3 | 109.5° | 109.5° |
| H1 | C29 | H2 | 109.5° | 109.5° |
| H1 | C29 | H3 | 109.4° | 109.5° |
| H2 | C29 | H3 | 109.5° | 109.5° |
| H8 | C24 | H9 | 109.5° | 109.5° |
| H11 | C27 | H12 | 109.5° | 109.5° |
| H11 | C27 | H13 | 109.5° | 109.5° |
| H12 | C27 | H13 | 109.5° | 109.5° |
| H14 | C26 | H15 | 109.4° | 109.4° |
| H14 | C26 | H16 | 109.5° | 109.5° |
| H15 | C26 | H16 | 109.5° | 109.5° |
| H22 | C9 | H23 | 109.4° | 109.6° |
| H24 | C8 | H25 | 109.5° | 109.7° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C3 | C6 | H26 | 180.0° | 179.7° |
| C2 | C3 | C6 | O7 | 179.8° | 179.9° |
| C3 | C2 | C1 | H27 | 180.0° | 179.7° |
| C2 | C3 | C6 | C5 | 1.5° | 0.2° |
| C3 | C2 | C1 | C4 | 0.4° | 0.0° |
| C3 | C2 | C1 | H21 | 179.6° | 179.9° |
| C3 | C6 | O7 | C5 | 178.6° | 179.9° |
| C3 | C6 | O7 | C8 | 165.6° | 162.8° |
| C6 | C3 | C2 | C1 | 1.0° | 0.2° |
| C3 | C6 | C5 | C4 | 1.5° | 0.1° |
| C3 | C6 | C5 | O10 | 176.8° | 179.7° |
| C6 | C3 | C2 | H27 | 179.0° | 180.0° |
| C6 | O7 | C8 | C9 | 35.6° | 46.2° |
| O7 | C6 | C5 | C4 | 179.9° | 179.8° |
| O7 | C6 | C5 | O10 | 1.7° | 0.4° |
| C6 | O7 | C8 | H24 | 155.8° | 73.5° |
| C6 | O7 | C8 | H25 | 84.6° | 165.9° |
| O7 | C6 | C3 | H26 | 0.2° | 0.2° |
| C8 | O7 | C6 | C5 | 13.0° | 17.3° |
| O7 | C8 | C9 | H24 | 120.2° | 119.7° |
| O7 | C8 | C9 | H25 | 120.3° | 119.7° |
| O7 | C8 | C9 | O10 | 49.1° | 59.7° |
| O7 | C8 | C9 | H22 | 71.4° | 179.4° |
| O7 | C8 | C9 | H23 | 169.5° | 60.1° |
| O7 | C8 | H24 | H25 | 119.3° | 120.6° |
| C2 | C1 | C4 | H21 | 180.0° | 179.9° |
| C2 | C1 | C4 | C5 | 0.3° | 0.3° |
| C2 | C1 | C4 | C11 | 177.6° | 180.0° |
| C1 | C2 | C3 | H26 | 179.0° | 179.9° |
| C6 | C5 | C4 | C1 | 0.9° | 0.3° |
| C6 | C5 | C4 | O10 | 178.3° | 179.8° |
| C6 | C5 | C4 | C11 | 178.2° | 180.0° |
| C6 | C5 | O10 | C9 | 16.9° | 17.2° |
| C5 | C6 | C3 | H26 | 178.5° | 179.9° |
| C8 | C9 | O10 | C5 | 40.5° | 46.2° |
| C8 | C9 | O10 | H22 | 120.5° | 119.7° |
| C8 | C9 | O10 | H23 | 120.5° | 119.8° |
| C8 | C9 | H22 | H23 | 118.5° | 120.7° |
| C9 | C8 | H24 | H25 | 119.3° | 120.7° |
| C1 | C4 | C5 | C11 | 177.3° | 179.7° |
| C1 | C4 | C5 | O10 | 177.4° | 179.5° |
| C1 | C4 | C11 | C12 | 56.7° | 130.0° |
| C1 | C4 | C11 | C16 | 124.4° | 49.7° |
| C4 | C1 | C2 | H27 | 179.6° | 179.7° |
| C4 | C5 | O10 | C9 | 164.8° | 162.9° |
| C5 | C4 | C11 | C12 | 120.5° | 50.3° |
| C5 | C4 | C11 | C16 | 58.4° | 130.0° |
| C5 | C4 | C1 | H21 | 179.7° | 179.8° |
| O10 | C5 | C4 | C11 | 0.2° | 0.2° |
| C5 | O10 | C9 | H22 | 80.0° | 165.9° |
| C5 | O10 | C9 | H23 | 161.0° | 73.6° |
| C4 | C11 | C12 | C16 | 179.0° | 179.7° |
| C4 | C11 | C12 | C13 | 179.7° | 180.0° |
| C4 | C11 | C16 | C15 | 178.5° | 179.7° |
| C4 | C11 | C12 | H19 | 0.3° | 0.3° |
| C4 | C11 | C16 | H20 | 1.5° | 0.0° |
| C11 | C4 | C1 | H21 | 2.4° | 0.1° |
| O10 | C9 | H22 | H23 | 118.5° | 120.6° |
| O10 | C9 | C8 | H24 | 169.3° | 60.0° |
| O10 | C9 | C8 | H25 | 71.2° | 179.4° |
| C11 | C12 | C13 | H19 | 180.0° | 179.7° |
| C11 | C12 | C13 | C14 | 2.2° | 0.0° |
| C12 | C11 | C16 | C15 | 0.4° | 0.5° |
| C11 | C12 | C13 | H18 | 177.7° | 180.0° |
| C12 | C11 | C16 | H20 | 179.6° | 179.8° |
| C13 | C12 | C11 | C16 | 1.3° | 0.3° |
| C12 | C13 | C14 | H18 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.3° | 0.0° |
| C12 | C13 | C14 | N17 | 179.9° | 180.0° |
| C11 | C16 | C15 | H20 | 180.0° | 179.7° |
| C11 | C16 | C15 | C14 | 1.3° | 0.5° |
| C11 | C16 | C15 | O28 | 179.9° | 179.8° |
| C16 | C11 | C12 | H19 | 178.6° | 179.9° |
| C13 | C14 | C15 | C16 | 0.4° | 0.3° |
| C13 | C14 | C15 | N17 | 179.0° | 180.0° |
| C13 | C14 | C15 | O28 | 179.1° | 179.9° |
| C13 | C14 | N17 | C18 | 10.7° | 7.6° |
| C13 | C14 | N17 | H4 | 169.3° | 172.4° |
| C14 | C13 | C12 | H19 | 177.7° | 179.7° |
| C16 | C15 | C14 | O28 | 178.7° | 179.7° |
| C16 | C15 | C14 | N17 | 178.6° | 179.7° |
| C16 | C15 | O28 | C29 | 25.8° | 0.3° |
| C26 | N25 | C27 | C24 | 131.5° | 124.0° |
| C26 | N25 | C24 | C20 | 29.8° | 170.0° |
| C26 | N25 | C24 | H8 | 90.3° | 70.0° |
| C26 | N25 | C24 | H9 | 149.9° | 50.0° |
| C26 | N25 | C27 | H11 | 180.0° | 64.0° |
| C26 | N25 | C27 | H12 | 60.0° | 56.1° |
| C26 | N25 | C27 | H13 | 60.0° | 176.0° |
| N25 | C26 | H14 | H15 | 120.0° | 120.0° |
| N25 | C26 | H14 | H16 | 120.0° | 120.0° |
| N25 | C26 | H15 | H16 | 120.0° | 120.1° |
| C15 | C14 | N17 | C18 | 170.5° | 172.4° |
| C14 | C15 | O28 | C29 | 155.5° | 180.0° |
| C15 | C14 | N17 | H4 | 9.6° | 7.6° |
| C15 | C14 | C13 | H18 | 178.7° | 180.0° |
| C14 | C15 | C16 | H20 | 178.7° | 179.7° |
| C14 | N17 | C18 | C23 | 43.0° | 42.4° |
| N17 | C14 | C15 | O28 | 0.1° | 0.0° |
| C14 | N17 | C18 | H4 | 180.0° | 180.0° |
| C14 | N17 | C18 | C19 | 128.8° | 137.8° |
| N17 | C14 | C13 | H18 | 0.2° | 0.0° |
| C23 | C22 | C21 | H6 | 180.0° | 180.0° |
| C22 | C23 | C18 | H5 | 180.0° | 180.0° |
| C23 | C22 | C21 | C20 | 0.2° | 0.0° |
| C22 | C23 | C18 | N17 | 175.9° | 180.0° |
| C22 | C23 | C18 | C19 | 4.4° | 0.2° |
| C23 | C22 | C21 | H7 | 179.8° | 179.9° |
| C21 | C22 | C23 | C18 | 2.3° | 0.1° |
| C22 | C21 | C20 | H7 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 0.3° | 0.3° |
| C22 | C21 | C20 | C24 | 175.9° | 180.0° |
| C21 | C22 | C23 | H5 | 177.7° | 180.0° |
| C23 | C18 | N17 | C19 | 171.7° | 179.8° |
| C23 | C18 | C19 | C20 | 4.4° | 0.5° |
| C23 | C18 | N17 | H4 | 137.0° | 137.5° |
| C18 | C23 | C22 | H6 | 177.7° | 180.0° |
| C23 | C18 | C19 | H17 | 175.6° | 179.7° |
| C15 | O28 | C29 | H1 | 180.0° | 59.9° |
| C15 | O28 | C29 | H2 | 60.0° | 60.1° |
| C15 | O28 | C29 | H3 | 60.0° | 180.0° |
| O28 | C15 | C16 | H20 | 0.1° | 0.1° |
| C27 | N25 | C24 | C20 | 96.8° | 66.0° |
| C27 | N25 | C24 | H8 | 143.1° | 53.9° |
| C27 | N25 | C24 | H9 | 23.3° | 174.0° |
| N25 | C27 | H11 | H12 | 120.0° | 120.0° |
| N25 | C27 | H11 | H13 | 120.0° | 120.0° |
| N25 | C27 | H12 | H13 | 120.0° | 120.0° |
| C27 | N25 | C26 | H14 | 180.0° | 176.0° |
| C27 | N25 | C26 | H15 | 60.0° | 56.0° |
| C27 | N25 | C26 | H16 | 60.0° | 64.0° |
| C21 | C20 | C19 | C18 | 2.5° | 0.6° |
| C21 | C20 | C24 | N25 | 73.1° | 90.0° |
| C21 | C20 | C19 | C24 | 175.4° | 179.7° |
| C20 | C21 | C22 | H6 | 179.9° | 179.9° |
| C21 | C20 | C24 | H8 | 166.8° | 150.0° |
| C21 | C20 | C24 | H9 | 47.0° | 30.0° |
| C21 | C20 | C19 | H17 | 177.5° | 179.7° |
| N17 | C18 | C19 | C20 | 177.2° | 179.7° |
| N17 | C18 | C23 | H5 | 4.1° | 0.0° |
| N17 | C18 | C19 | H17 | 2.8° | 0.1° |
| C18 | C19 | C20 | H17 | 180.0° | 179.7° |
| C18 | C19 | C20 | C24 | 178.0° | 179.7° |
| C19 | C18 | N17 | H4 | 51.3° | 42.3° |
| C19 | C18 | C23 | H5 | 175.6° | 179.8° |
| N25 | C24 | C20 | C19 | 102.4° | 89.7° |
| N25 | C24 | C20 | H8 | 120.1° | 120.0° |
| N25 | C24 | C20 | H9 | 120.1° | 120.0° |
| N25 | C24 | H8 | H9 | 119.7° | 120.0° |
| C24 | N25 | C27 | H11 | 48.5° | 60.0° |
| C24 | N25 | C27 | H12 | 168.5° | 180.0° |
| C24 | N25 | C27 | H13 | 71.6° | 60.0° |
| C24 | N25 | C26 | H14 | 50.0° | 60.0° |
| C24 | N25 | C26 | H15 | 69.9° | 180.0° |
| C24 | N25 | C26 | H16 | 170.1° | 59.9° |
| C19 | C20 | C21 | H7 | 179.7° | 179.7° |
| C19 | C20 | C24 | H8 | 17.6° | 30.3° |
| C19 | C20 | C24 | H9 | 137.5° | 150.3° |
| C24 | C20 | C21 | H7 | 4.1° | 0.0° |
| C20 | C24 | H8 | H9 | 119.7° | 120.0° |
| C24 | C20 | C19 | H17 | 2.0° | 0.0° |
| O28 | C29 | H1 | H2 | 120.0° | 119.9° |
| O28 | C29 | H1 | H3 | 120.0° | 120.0° |
| O28 | C29 | H2 | H3 | 120.0° | 120.0° |
| H1 | C29 | H2 | H3 | 120.0° | 120.1° |
| H5 | C23 | C22 | H6 | 2.3° | 0.0° |
| H6 | C22 | C21 | H7 | 0.1° | 0.0° |
| H11 | C27 | H12 | H13 | 120.0° | 120.0° |
| H14 | C26 | H15 | H16 | 120.0° | 120.0° |
| H18 | C13 | C12 | H19 | 2.3° | 0.3° |
| H21 | C1 | C2 | H27 | 0.4° | 0.2° |
| H22 | C9 | C8 | H24 | 48.8° | 59.7° |
| H22 | C9 | C8 | H25 | 168.3° | 60.9° |
| H23 | C9 | C8 | H24 | 70.2° | 179.7° |
| H23 | C9 | C8 | H25 | 49.3° | 59.6° |
| H26 | C3 | C2 | H27 | 1.0° | 0.4° |
