CVT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | O4 | sing | 1.43Å | 1.42Å | |
| O4 | C17 | sing | 1.36Å | 1.39Å | |
| C20 | O3 | sing | 1.43Å | 1.43Å | |
| O3 | C16 | sing | 1.36Å | 1.37Å | |
| C17 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C18 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C15 | O2 | sing | 1.36Å | 1.39Å | |
| C15 | C14 | doub | 1.38Å | 1.40Å | Aromatic |
| O2 | C21 | sing | 1.43Å | 1.43Å | |
| C13 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C13 | C12 | sing | 1.48Å | 1.47Å | |
| O1 | C12 | doub | 1.22Å | 1.24Å | |
| C12 | N2 | sing | 1.35Å | 1.43Å | |
| N2 | N1 | sing | 1.40Å | 1.37Å | |
| N1 | C11 | doub | 1.30Å | 1.28Å | |
| C1 | C6 | doub | 1.39Å | 1.41Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.39Å | Aromatic |
| C11 | C2 | sing | 1.47Å | 1.47Å | |
| C6 | C5 | sing | 1.36Å | 1.37Å | Aromatic |
| C2 | C3 | doub | 1.46Å | 1.46Å | Aromatic |
| C5 | C4 | doub | 1.40Å | 1.42Å | Aromatic |
| C3 | C4 | sing | 1.42Å | 1.42Å | Aromatic |
| C3 | C7 | sing | 1.40Å | 1.44Å | Aromatic |
| C4 | C10 | sing | 1.41Å | 1.42Å | Aromatic |
| C7 | C8 | doub | 1.36Å | 1.38Å | Aromatic |
| C10 | C9 | doub | 1.36Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.41Å | Aromatic |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C18 | H11 | sing | 1.08Å | 1.08Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C19 | H13 | sing | 1.09Å | 1.10Å | |
| C19 | H14 | sing | 1.09Å | 1.10Å | |
| C20 | H15 | sing | 1.09Å | 1.10Å | |
| C20 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | O4 | C17 | 120.5° | 117.1° |
| O4 | C19 | H12 | 109.5° | 109.5° |
| O4 | C19 | H13 | 109.5° | 109.4° |
| O4 | C19 | H14 | 109.5° | 109.4° |
| O4 | C17 | C16 | 119.2° | 120.0° |
| O4 | C17 | C18 | 121.4° | 119.9° |
| C20 | O3 | C16 | 116.9° | 117.0° |
| O3 | C20 | H15 | 109.5° | 109.5° |
| O3 | C20 | H16 | 109.5° | 109.5° |
| O3 | C20 | H17 | 109.5° | 109.5° |
| O3 | C16 | C17 | 119.1° | 119.9° |
| O3 | C16 | C15 | 120.0° | 120.0° |
| C16 | C17 | C18 | 119.4° | 120.1° |
| C17 | C16 | C15 | 120.8° | 120.1° |
| C17 | C18 | C13 | 120.0° | 119.9° |
| C17 | C18 | H11 | 120.0° | 120.1° |
| C16 | C15 | O2 | 118.2° | 119.9° |
| C16 | C15 | C14 | 119.9° | 120.0° |
| C18 | C13 | C14 | 120.6° | 119.9° |
| C18 | C13 | C12 | 117.0° | 120.1° |
| C13 | C18 | H11 | 120.0° | 120.0° |
| O2 | C15 | C14 | 121.9° | 120.0° |
| C15 | O2 | C21 | 122.0° | 116.9° |
| C15 | C14 | C13 | 119.3° | 120.0° |
| C15 | C14 | H10 | 120.4° | 120.0° |
| O2 | C21 | H18 | 109.5° | 109.5° |
| O2 | C21 | H20 | 109.5° | 109.5° |
| O2 | C21 | H19 | 109.4° | 109.5° |
| C14 | C13 | C12 | 122.4° | 120.0° |
| C13 | C14 | H10 | 120.3° | 120.0° |
| C13 | C12 | O1 | 117.9° | 120.0° |
| C13 | C12 | N2 | 122.1° | 119.9° |
| O1 | C12 | N2 | 120.1° | 120.0° |
| C12 | N2 | N1 | 122.5° | 120.0° |
| C12 | N2 | H9 | 118.8° | 120.0° |
| N2 | N1 | C11 | 118.4° | 120.0° |
| N1 | N2 | H9 | 118.8° | 120.0° |
| N1 | C11 | C2 | 120.7° | 120.0° |
| N1 | C11 | H8 | 119.6° | 120.0° |
| C6 | C1 | C2 | 120.7° | 120.6° |
| C1 | C6 | C5 | 120.9° | 121.8° |
| C1 | C6 | H3 | 119.5° | 119.1° |
| C6 | C1 | H1 | 119.7° | 119.8° |
| C1 | C2 | C11 | 120.1° | 120.7° |
| C1 | C2 | C3 | 119.5° | 118.6° |
| C2 | C1 | H1 | 119.6° | 119.7° |
| C11 | C2 | C3 | 120.4° | 120.7° |
| C2 | C11 | H8 | 119.6° | 119.9° |
| C6 | C5 | C4 | 120.8° | 120.7° |
| C6 | C5 | H2 | 119.6° | 119.6° |
| C5 | C6 | H3 | 119.5° | 119.1° |
| C2 | C3 | C4 | 118.4° | 118.9° |
| C2 | C3 | C7 | 120.9° | 121.5° |
| C5 | C4 | C3 | 119.7° | 119.4° |
| C5 | C4 | C10 | 118.9° | 121.3° |
| C4 | C5 | H2 | 119.6° | 119.7° |
| C4 | C3 | C7 | 118.3° | 119.6° |
| C3 | C4 | C10 | 119.2° | 119.2° |
| C3 | C7 | C8 | 120.5° | 119.6° |
| C3 | C7 | H4 | 119.8° | 120.2° |
| C4 | C10 | C9 | 121.2° | 119.6° |
| C4 | C10 | H7 | 119.4° | 120.3° |
| C7 | C8 | C9 | 120.9° | 120.9° |
| C8 | C7 | H4 | 119.8° | 120.2° |
| C7 | C8 | H5 | 119.5° | 119.6° |
| C10 | C9 | C8 | 119.8° | 121.0° |
| C10 | C9 | H6 | 120.1° | 119.5° |
| C9 | C10 | H7 | 119.4° | 120.1° |
| C9 | C8 | H5 | 119.5° | 119.6° |
| C8 | C9 | H6 | 120.1° | 119.5° |
| H12 | C19 | H13 | 109.4° | 109.5° |
| H12 | C19 | H14 | 109.5° | 109.5° |
| H13 | C19 | H14 | 109.5° | 109.5° |
| H15 | C20 | H16 | 109.5° | 109.4° |
| H15 | C20 | H17 | 109.4° | 109.5° |
| H16 | C20 | H17 | 109.5° | 109.4° |
| H18 | C21 | H20 | 109.4° | 109.4° |
| H18 | C21 | H19 | 109.5° | 109.4° |
| H20 | C21 | H19 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | O4 | C17 | C16 | 144.9° | 180.0° |
| C19 | O4 | C17 | C18 | 35.5° | 0.3° |
| O4 | C19 | H12 | H13 | 120.0° | 119.9° |
| O4 | C19 | H12 | H14 | 120.0° | 120.0° |
| O4 | C19 | H13 | H14 | 120.0° | 120.0° |
| O4 | C17 | C16 | O3 | 1.0° | 0.0° |
| O4 | C17 | C16 | C18 | 179.6° | 179.7° |
| O4 | C17 | C16 | C15 | 180.0° | 180.0° |
| O4 | C17 | C18 | C13 | 180.0° | 180.0° |
| O4 | C17 | C18 | H11 | 0.0° | 0.3° |
| C17 | O4 | C19 | H12 | 180.0° | 60.0° |
| C17 | O4 | C19 | H13 | 60.0° | 60.0° |
| C17 | O4 | C19 | H14 | 60.0° | 180.0° |
| C20 | O3 | C16 | C17 | 93.1° | 90.0° |
| C20 | O3 | C16 | C15 | 86.0° | 90.0° |
| O3 | C20 | H15 | H16 | 120.0° | 120.0° |
| O3 | C20 | H15 | H17 | 120.0° | 120.0° |
| O3 | C20 | H16 | H17 | 120.0° | 120.0° |
| O3 | C16 | C17 | C15 | 179.0° | 180.0° |
| O3 | C16 | C17 | C18 | 179.4° | 179.7° |
| O3 | C16 | C15 | O2 | 0.6° | 0.0° |
| O3 | C16 | C15 | C14 | 179.1° | 180.0° |
| C16 | O3 | C20 | H15 | 180.0° | 180.0° |
| C16 | O3 | C20 | H16 | 60.0° | 60.0° |
| C16 | O3 | C20 | H17 | 60.0° | 60.0° |
| C16 | C17 | C18 | C13 | 0.4° | 0.3° |
| C17 | C16 | C15 | O2 | 179.6° | 180.0° |
| C17 | C16 | C15 | C14 | 0.1° | 0.0° |
| C16 | C17 | C18 | H11 | 179.6° | 180.0° |
| C18 | C17 | C16 | C15 | 0.4° | 0.3° |
| C17 | C18 | C13 | H11 | 180.0° | 179.7° |
| C17 | C18 | C13 | C14 | 0.1° | 0.0° |
| C17 | C18 | C13 | C12 | 179.8° | 180.0° |
| C16 | C15 | O2 | C14 | 179.7° | 180.0° |
| C16 | C15 | O2 | C21 | 169.2° | 180.0° |
| C16 | C15 | C14 | C13 | 0.2° | 0.2° |
| C16 | C15 | C14 | H10 | 179.8° | 180.0° |
| C18 | C13 | C14 | C15 | 0.2° | 0.2° |
| C18 | C13 | C14 | C12 | 179.6° | 179.9° |
| C18 | C13 | C12 | O1 | 39.1° | 179.9° |
| C18 | C13 | C12 | N2 | 140.0° | 0.0° |
| C18 | C13 | C14 | H10 | 179.8° | 180.0° |
| O2 | C15 | C14 | C13 | 179.9° | 179.8° |
| O2 | C15 | C14 | H10 | 0.1° | 0.0° |
| C15 | O2 | C21 | H18 | 180.0° | 60.0° |
| C15 | O2 | C21 | H20 | 60.0° | 60.0° |
| C15 | O2 | C21 | H19 | 60.0° | 180.0° |
| C14 | C15 | O2 | C21 | 11.0° | 0.0° |
| C15 | C14 | C13 | H10 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 179.4° | 179.7° |
| O2 | C21 | H18 | H20 | 120.0° | 120.0° |
| O2 | C21 | H18 | H19 | 120.0° | 120.0° |
| O2 | C21 | H20 | H19 | 120.0° | 120.0° |
| C14 | C13 | C12 | O1 | 140.6° | 0.0° |
| C14 | C13 | C12 | N2 | 40.4° | 180.0° |
| C14 | C13 | C18 | H11 | 179.9° | 179.8° |
| C13 | C12 | O1 | N2 | 179.1° | 180.0° |
| C13 | C12 | N2 | N1 | 0.3° | 180.0° |
| C12 | C13 | C14 | H10 | 0.6° | 0.0° |
| C13 | C12 | N2 | H9 | 179.7° | 0.0° |
| C12 | C13 | C18 | H11 | 0.2° | 0.3° |
| O1 | C12 | N2 | N1 | 178.8° | 0.0° |
| O1 | C12 | N2 | H9 | 1.3° | 179.9° |
| C12 | N2 | N1 | H9 | 180.0° | 179.9° |
| C12 | N2 | N1 | C11 | 163.1° | 180.0° |
| N2 | N1 | C11 | C2 | 178.4° | 180.0° |
| N2 | N1 | C11 | H8 | 1.6° | 0.1° |
| N1 | C11 | C2 | C1 | 12.9° | 174.6° |
| N1 | C11 | C2 | H8 | 180.0° | 180.0° |
| N1 | C11 | C2 | C3 | 168.7° | 5.8° |
| C11 | N1 | N2 | H9 | 16.9° | 0.1° |
| C6 | C1 | C2 | H1 | 180.0° | 179.7° |
| C6 | C1 | C2 | C11 | 179.0° | 180.0° |
| C1 | C6 | C5 | H3 | 180.0° | 180.0° |
| C6 | C1 | C2 | C3 | 0.6° | 0.4° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C1 | C6 | C5 | H2 | 179.7° | 180.0° |
| C1 | C2 | C11 | C3 | 178.4° | 179.6° |
| C2 | C1 | C6 | C5 | 0.7° | 0.3° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C1 | C2 | C3 | C7 | 162.5° | 180.0° |
| C2 | C1 | C6 | H3 | 179.3° | 179.7° |
| C1 | C2 | C11 | H8 | 167.1° | 5.4° |
| C11 | C2 | C3 | C4 | 178.5° | 179.7° |
| C11 | C2 | C3 | C7 | 19.1° | 0.3° |
| C11 | C2 | C1 | H1 | 1.0° | 0.3° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.2° | 0.3° |
| C6 | C5 | C4 | C10 | 163.5° | 180.0° |
| C5 | C6 | C1 | H1 | 179.3° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.3° |
| C2 | C3 | C4 | C7 | 162.8° | 180.0° |
| C2 | C3 | C4 | C10 | 163.6° | 180.0° |
| C2 | C3 | C7 | C8 | 162.8° | 180.0° |
| C3 | C2 | C11 | H8 | 11.3° | 174.3° |
| C2 | C3 | C7 | H4 | 17.2° | 0.2° |
| C3 | C2 | C1 | H1 | 179.4° | 180.0° |
| C5 | C4 | C3 | C10 | 163.3° | 179.7° |
| C5 | C4 | C3 | C7 | 162.6° | 179.7° |
| C5 | C4 | C10 | C9 | 162.8° | 180.0° |
| C4 | C5 | C6 | H3 | 179.7° | 180.0° |
| C5 | C4 | C10 | H7 | 17.2° | 0.0° |
| C4 | C3 | C7 | C8 | 0.5° | 0.0° |
| C3 | C4 | C10 | C9 | 0.7° | 0.3° |
| C3 | C4 | C5 | H2 | 179.8° | 179.7° |
| C4 | C3 | C7 | H4 | 179.6° | 179.7° |
| C3 | C4 | C10 | H7 | 179.3° | 179.7° |
| C7 | C3 | C4 | C10 | 0.7° | 0.0° |
| C3 | C7 | C8 | H4 | 180.0° | 179.7° |
| C3 | C7 | C8 | C9 | 0.1° | 0.3° |
| C3 | C7 | C8 | H5 | 179.9° | 179.7° |
| C4 | C10 | C9 | H7 | 180.0° | 180.0° |
| C4 | C10 | C9 | C8 | 0.3° | 0.6° |
| C10 | C4 | C5 | H2 | 16.5° | 0.0° |
| C4 | C10 | C9 | H6 | 179.7° | 180.0° |
| C7 | C8 | C9 | C10 | 0.0° | 0.7° |
| C7 | C8 | C9 | H5 | 180.0° | 180.0° |
| C7 | C8 | C9 | H6 | 180.0° | 180.0° |
| C10 | C9 | C8 | H6 | 180.0° | 179.4° |
| C10 | C9 | C8 | H5 | 180.0° | 179.4° |
| C9 | C8 | C7 | H4 | 179.9° | 179.9° |
| C8 | C9 | C10 | H7 | 179.7° | 179.4° |
| H2 | C5 | C6 | H3 | 0.3° | 0.0° |
| H3 | C6 | C1 | H1 | 0.7° | 0.0° |
| H4 | C7 | C8 | H5 | 0.1° | 0.0° |
| H5 | C8 | C9 | H6 | 0.0° | 0.0° |
| H6 | C9 | C10 | H7 | 0.3° | 0.0° |
| H12 | C19 | H13 | H14 | 120.0° | 120.1° |
| H15 | C20 | H16 | H17 | 120.0° | 120.0° |
| H18 | C21 | H20 | H19 | 120.0° | 119.9° |
