DZV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C20 | O2 | sing | 1.43Å | 1.43Å | |
| O2 | C19 | sing | 1.36Å | 1.38Å | |
| O3 | C18 | sing | 1.36Å | 1.37Å | |
| C19 | C18 | doub | 1.39Å | 1.42Å | Aromatic |
| C19 | C21 | sing | 1.39Å | 1.44Å | Aromatic |
| C18 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.41Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.46Å | |
| C17 | C23 | doub | 1.40Å | 1.42Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.42Å | Aromatic |
| N4 | C16 | doub | 1.31Å | 1.35Å | Aromatic |
| N4 | N3 | sing | 1.28Å | 1.38Å | Aromatic |
| C16 | N1 | sing | 1.37Å | 1.36Å | Aromatic |
| N1 | C11 | sing | 1.39Å | 1.43Å | |
| N1 | C1 | sing | 1.37Å | 1.34Å | Aromatic |
| N3 | C1 | doub | 1.32Å | 1.34Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.43Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.42Å | Aromatic |
| C11 | C10 | sing | 1.41Å | 1.44Å | Aromatic |
| C1 | N2 | sing | 1.38Å | 1.43Å | |
| C13 | C14 | doub | 1.38Å | 1.42Å | Aromatic |
| C10 | C9 | sing | 1.47Å | 1.52Å | |
| C10 | C15 | doub | 1.39Å | 1.42Å | Aromatic |
| N2 | C2 | sing | 1.47Å | 1.46Å | |
| N2 | C9 | sing | 1.35Å | 1.37Å | |
| C14 | C15 | sing | 1.38Å | 1.42Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.52Å | |
| C9 | O1 | doub | 1.22Å | 1.25Å | |
| CL1 | C4 | sing | 1.74Å | 1.73Å | |
| C3 | C4 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C8 | sing | 1.38Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.42Å | Aromatic |
| C8 | C7 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.42Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H6 | sing | 1.08Å | 1.08Å | |
| C12 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.08Å | 1.08Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C20 | H11 | sing | 1.09Å | 1.10Å | |
| C20 | H12 | sing | 1.09Å | 1.10Å | |
| C21 | H13 | sing | 1.08Å | 1.08Å | |
| C22 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.08Å | 1.08Å | |
| C15 | H16 | sing | 1.08Å | 1.08Å | |
| O3 | H17 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | O2 | C19 | 118.9° | 117.0° |
| O2 | C20 | H10 | 109.5° | 109.5° |
| O2 | C20 | H11 | 109.5° | 109.5° |
| O2 | C20 | H12 | 109.4° | 109.4° |
| O2 | C19 | C18 | 115.9° | 120.0° |
| O2 | C19 | C21 | 125.6° | 120.0° |
| O3 | C18 | C19 | 120.3° | 120.1° |
| O3 | C18 | C17 | 119.5° | 120.2° |
| C18 | O3 | H17 | 109.5° | 114.0° |
| C18 | C19 | C21 | 118.5° | 120.0° |
| C19 | C18 | C17 | 120.2° | 119.7° |
| C19 | C21 | C22 | 121.2° | 120.3° |
| C19 | C21 | H13 | 119.4° | 119.9° |
| C18 | C17 | C16 | 119.1° | 120.2° |
| C18 | C17 | C23 | 120.6° | 119.7° |
| C21 | C22 | C23 | 119.6° | 120.3° |
| C22 | C21 | H13 | 119.4° | 119.8° |
| C21 | C22 | H14 | 120.2° | 119.8° |
| C16 | C17 | C23 | 120.2° | 120.1° |
| C17 | C16 | N4 | 120.2° | 126.5° |
| C17 | C16 | N1 | 128.3° | 126.6° |
| C17 | C23 | C22 | 119.8° | 120.0° |
| C17 | C23 | H15 | 120.1° | 120.0° |
| C23 | C22 | H14 | 120.2° | 119.9° |
| C22 | C23 | H15 | 120.1° | 120.0° |
| C16 | N4 | N3 | 106.5° | 110.0° |
| N4 | C16 | N1 | 111.4° | 106.9° |
| N4 | N3 | C1 | 105.2° | 110.2° |
| C16 | N1 | C11 | 134.4° | 133.0° |
| C16 | N1 | C1 | 103.2° | 106.1° |
| C11 | N1 | C1 | 122.0° | 121.0° |
| N1 | C11 | C12 | 124.1° | 121.3° |
| N1 | C11 | C10 | 117.1° | 119.1° |
| N1 | C1 | N3 | 113.6° | 106.9° |
| N1 | C1 | N2 | 121.7° | 121.4° |
| N3 | C1 | N2 | 124.8° | 131.7° |
| C11 | C12 | C13 | 120.7° | 119.9° |
| C12 | C11 | C10 | 118.7° | 119.6° |
| C11 | C12 | H7 | 119.7° | 120.1° |
| C12 | C13 | C14 | 120.5° | 120.6° |
| C13 | C12 | H7 | 119.6° | 120.1° |
| C12 | C13 | H8 | 119.7° | 119.6° |
| C11 | C10 | C9 | 120.6° | 118.7° |
| C11 | C10 | C15 | 119.5° | 120.0° |
| C1 | N2 | C2 | 117.1° | 119.5° |
| C1 | N2 | C9 | 122.7° | 121.0° |
| C13 | C14 | C15 | 119.1° | 120.4° |
| C14 | C13 | H8 | 119.8° | 119.7° |
| C13 | C14 | H9 | 120.4° | 119.8° |
| C9 | C10 | C15 | 119.8° | 121.3° |
| C10 | C9 | N2 | 115.8° | 118.9° |
| C10 | C9 | O1 | 120.9° | 120.6° |
| C10 | C15 | C14 | 121.2° | 119.6° |
| C10 | C15 | H16 | 119.4° | 120.2° |
| C2 | N2 | C9 | 120.0° | 119.5° |
| N2 | C2 | C3 | 118.0° | 109.4° |
| N2 | C2 | H1 | 107.3° | 109.5° |
| N2 | C2 | H2 | 107.3° | 109.4° |
| N2 | C9 | O1 | 122.9° | 120.6° |
| C15 | C14 | H9 | 120.4° | 119.8° |
| C14 | C15 | H16 | 119.4° | 120.2° |
| C2 | C3 | C4 | 117.5° | 120.0° |
| C2 | C3 | C8 | 122.1° | 120.0° |
| C3 | C2 | H1 | 107.3° | 109.5° |
| C3 | C2 | H2 | 107.3° | 109.5° |
| CL1 | C4 | C3 | 119.1° | 120.0° |
| CL1 | C4 | C5 | 121.1° | 120.0° |
| C4 | C3 | C8 | 120.4° | 120.0° |
| C3 | C4 | C5 | 119.8° | 120.0° |
| C3 | C8 | C7 | 119.5° | 120.0° |
| C3 | C8 | H6 | 120.3° | 120.0° |
| C4 | C5 | C6 | 120.2° | 120.0° |
| C4 | C5 | H3 | 119.9° | 120.0° |
| C8 | C7 | C6 | 120.5° | 120.0° |
| C8 | C7 | H5 | 119.7° | 120.0° |
| C7 | C8 | H6 | 120.3° | 120.0° |
| C5 | C6 | C7 | 119.7° | 120.0° |
| C6 | C5 | H3 | 119.9° | 120.0° |
| C5 | C6 | H4 | 120.1° | 120.0° |
| C7 | C6 | H4 | 120.2° | 120.0° |
| C6 | C7 | H5 | 119.8° | 120.0° |
| H1 | C2 | H2 | 109.5° | 109.5° |
| H10 | C20 | H11 | 109.4° | 109.5° |
| H10 | C20 | H12 | 109.5° | 109.5° |
| H11 | C20 | H12 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | O2 | C19 | C18 | 179.5° | 180.0° |
| C20 | O2 | C19 | C21 | 0.1° | 0.0° |
| O2 | C20 | H10 | H11 | 120.0° | 120.0° |
| O2 | C20 | H10 | H12 | 120.0° | 120.0° |
| O2 | C20 | H11 | H12 | 120.0° | 119.9° |
| O2 | C19 | C18 | O3 | 0.2° | 0.0° |
| O2 | C19 | C18 | C21 | 179.6° | 180.0° |
| O2 | C19 | C18 | C17 | 179.6° | 180.0° |
| O2 | C19 | C21 | C22 | 179.7° | 179.9° |
| C19 | O2 | C20 | H10 | 180.0° | 180.0° |
| C19 | O2 | C20 | H11 | 60.0° | 60.0° |
| C19 | O2 | C20 | H12 | 60.0° | 60.0° |
| O2 | C19 | C21 | H13 | 0.2° | 0.0° |
| O3 | C18 | C19 | C17 | 179.3° | 180.0° |
| O3 | C18 | C19 | C21 | 179.4° | 180.0° |
| O3 | C18 | C17 | C16 | 2.3° | 0.0° |
| O3 | C18 | C17 | C23 | 179.4° | 179.8° |
| C18 | C19 | C21 | C22 | 0.2° | 0.0° |
| C19 | C18 | C17 | C16 | 178.4° | 180.0° |
| C19 | C18 | C17 | C23 | 1.3° | 0.3° |
| C18 | C19 | C21 | H13 | 179.8° | 180.0° |
| C19 | C18 | O3 | H17 | 180.0° | 90.0° |
| C21 | C19 | C18 | C17 | 0.0° | 0.0° |
| C19 | C21 | C22 | H13 | 180.0° | 179.9° |
| C19 | C21 | C22 | C23 | 0.9° | 0.3° |
| C19 | C21 | C22 | H14 | 179.1° | 180.0° |
| C18 | C17 | C16 | C23 | 177.1° | 179.7° |
| C18 | C17 | C23 | C22 | 2.3° | 0.5° |
| C18 | C17 | C16 | N4 | 95.7° | 89.4° |
| C18 | C17 | C16 | N1 | 79.9° | 90.5° |
| C18 | C17 | C23 | H15 | 177.7° | 179.7° |
| C17 | C18 | O3 | H17 | 0.7° | 90.0° |
| C21 | C22 | C23 | C17 | 2.1° | 0.5° |
| C21 | C22 | C23 | H14 | 180.0° | 179.7° |
| C21 | C22 | C23 | H15 | 178.0° | 179.7° |
| C16 | C17 | C23 | C22 | 179.4° | 179.7° |
| C17 | C16 | N4 | N1 | 176.3° | 179.9° |
| C17 | C16 | N4 | N3 | 179.9° | 180.0° |
| C17 | C16 | N1 | C11 | 7.4° | 0.1° |
| C17 | C16 | N1 | C1 | 180.0° | 180.0° |
| C16 | C17 | C23 | H15 | 0.6° | 0.0° |
| C17 | C23 | C22 | H15 | 180.0° | 179.8° |
| C23 | C17 | C16 | N4 | 87.2° | 90.3° |
| C23 | C17 | C16 | N1 | 97.3° | 89.7° |
| C17 | C23 | C22 | H14 | 177.9° | 179.8° |
| C23 | C22 | C21 | H13 | 179.2° | 179.8° |
| N4 | C16 | N1 | C11 | 176.7° | 180.0° |
| N4 | C16 | N1 | C1 | 4.2° | 0.1° |
| C16 | N4 | N3 | C1 | 1.9° | 0.0° |
| N3 | N4 | C16 | N1 | 3.9° | 0.1° |
| N4 | N3 | C1 | N1 | 0.8° | 0.0° |
| N4 | N3 | C1 | N2 | 179.7° | 179.9° |
| C16 | N1 | C11 | C1 | 171.4° | 179.9° |
| C16 | N1 | C1 | N3 | 3.0° | 0.1° |
| C16 | N1 | C11 | C12 | 7.0° | 0.4° |
| C16 | N1 | C11 | C10 | 176.5° | 179.9° |
| C16 | N1 | C1 | N2 | 177.5° | 179.9° |
| C11 | N1 | C1 | N3 | 176.7° | 180.0° |
| N1 | C11 | C12 | C10 | 176.4° | 179.7° |
| N1 | C11 | C12 | C13 | 177.8° | 179.7° |
| C11 | N1 | C1 | N2 | 3.8° | 0.2° |
| N1 | C11 | C10 | C9 | 2.9° | 0.0° |
| N1 | C11 | C10 | C15 | 179.3° | 179.7° |
| N1 | C11 | C12 | H7 | 2.2° | 0.3° |
| N1 | C1 | N3 | N2 | 179.5° | 179.9° |
| C1 | N1 | C11 | C12 | 178.4° | 179.8° |
| C1 | N1 | C11 | C10 | 5.1° | 0.1° |
| N1 | C1 | N2 | C2 | 174.5° | 180.0° |
| N1 | C1 | N2 | C9 | 0.2° | 0.1° |
| N3 | C1 | N2 | C2 | 5.0° | 0.1° |
| N3 | C1 | N2 | C9 | 179.3° | 180.0° |
| C11 | C12 | C13 | H7 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.6° | 0.0° |
| C12 | C11 | C10 | C9 | 179.6° | 179.7° |
| C12 | C11 | C10 | C15 | 4.1° | 0.0° |
| C11 | C12 | C13 | H8 | 179.5° | 180.0° |
| C13 | C12 | C11 | C10 | 1.5° | 0.0° |
| C12 | C13 | C14 | H8 | 180.0° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.0° |
| C12 | C13 | C14 | H9 | 180.0° | 180.0° |
| C11 | C10 | C9 | C15 | 176.4° | 179.7° |
| C11 | C10 | C9 | N2 | 0.6° | 0.1° |
| C11 | C10 | C15 | C14 | 4.8° | 0.0° |
| C11 | C10 | C9 | O1 | 173.8° | 180.0° |
| C10 | C11 | C12 | H7 | 178.5° | 180.0° |
| C11 | C10 | C15 | H16 | 175.2° | 180.0° |
| C1 | N2 | C9 | C10 | 2.2° | 0.0° |
| C1 | N2 | C2 | C9 | 174.5° | 179.9° |
| C1 | N2 | C2 | C3 | 99.4° | 94.2° |
| C1 | N2 | C9 | O1 | 175.3° | 180.0° |
| C1 | N2 | C2 | H1 | 21.9° | 25.7° |
| C1 | N2 | C2 | H2 | 139.4° | 145.7° |
| C13 | C14 | C15 | C10 | 2.8° | 0.0° |
| C13 | C14 | C15 | H9 | 180.0° | 179.9° |
| C14 | C13 | C12 | H7 | 179.4° | 180.0° |
| C13 | C14 | C15 | H16 | 177.2° | 180.0° |
| C10 | C9 | N2 | C2 | 176.4° | 179.9° |
| C10 | C9 | N2 | O1 | 173.1° | 180.0° |
| C9 | C10 | C15 | C14 | 178.8° | 179.7° |
| C9 | C10 | C15 | H16 | 1.2° | 0.3° |
| C15 | C10 | C9 | N2 | 175.8° | 179.7° |
| C10 | C15 | C14 | H16 | 180.0° | 180.0° |
| C15 | C10 | C9 | O1 | 2.5° | 0.3° |
| C10 | C15 | C14 | H9 | 177.3° | 180.0° |
| N2 | C2 | C3 | H1 | 121.2° | 120.0° |
| N2 | C2 | C3 | H2 | 121.2° | 120.0° |
| C2 | N2 | C9 | O1 | 10.5° | 0.1° |
| N2 | C2 | C3 | C4 | 176.1° | 174.4° |
| N2 | C2 | C3 | C8 | 0.5° | 5.9° |
| N2 | C2 | H1 | H2 | 116.2° | 120.0° |
| C9 | N2 | C2 | C3 | 86.1° | 85.9° |
| C9 | N2 | C2 | H1 | 152.7° | 154.2° |
| C9 | N2 | C2 | H2 | 35.1° | 34.2° |
| C15 | C14 | C13 | H8 | 179.9° | 180.0° |
| C2 | C3 | C4 | CL1 | 1.9° | 0.1° |
| C2 | C3 | C4 | C8 | 176.7° | 179.7° |
| C2 | C3 | C4 | C5 | 177.9° | 180.0° |
| C2 | C3 | C8 | C7 | 177.6° | 179.7° |
| C3 | C2 | H1 | H2 | 116.1° | 120.1° |
| C2 | C3 | C8 | H6 | 2.4° | 0.0° |
| CL1 | C4 | C3 | C5 | 179.7° | 179.9° |
| CL1 | C4 | C3 | C8 | 178.5° | 179.8° |
| CL1 | C4 | C5 | C6 | 179.5° | 180.0° |
| CL1 | C4 | C5 | H3 | 0.5° | 0.1° |
| C4 | C3 | C8 | C7 | 1.1° | 0.6° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C4 | C3 | C2 | H1 | 62.6° | 65.6° |
| C4 | C3 | C2 | H2 | 54.9° | 54.4° |
| C3 | C4 | C5 | H3 | 179.8° | 180.0° |
| C4 | C3 | C8 | H6 | 178.9° | 179.7° |
| C8 | C3 | C4 | C5 | 1.2° | 0.3° |
| C3 | C8 | C7 | H6 | 180.0° | 179.7° |
| C3 | C8 | C7 | C6 | 0.0° | 0.6° |
| C8 | C3 | C2 | H1 | 120.8° | 114.1° |
| C8 | C3 | C2 | H2 | 121.7° | 125.8° |
| C3 | C8 | C7 | H5 | 180.0° | 179.7° |
| C4 | C5 | C6 | H3 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.9° | 0.1° |
| C4 | C5 | C6 | H4 | 179.2° | 180.0° |
| C8 | C7 | C6 | C5 | 0.9° | 0.3° |
| C8 | C7 | C6 | H5 | 180.0° | 179.7° |
| C8 | C7 | C6 | H4 | 179.1° | 179.8° |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| C5 | C6 | C7 | H5 | 179.1° | 180.0° |
| C7 | C6 | C5 | H3 | 179.2° | 180.0° |
| C6 | C7 | C8 | H6 | 180.0° | 179.7° |
| H3 | C5 | C6 | H4 | 0.8° | 0.1° |
| H4 | C6 | C7 | H5 | 0.9° | 0.1° |
| H5 | C7 | C8 | H6 | 0.1° | 0.0° |
| H7 | C12 | C13 | H8 | 0.5° | 0.0° |
| H8 | C13 | C14 | H9 | 0.0° | 0.1° |
| H9 | C14 | C15 | H16 | 2.8° | 0.0° |
| H10 | C20 | H11 | H12 | 120.0° | 120.1° |
| H13 | C21 | C22 | H14 | 0.8° | 0.1° |
| H14 | C22 | C23 | H15 | 2.0° | 0.0° |
