ZTO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C23 | O3 | sing | 1.43Å | 1.44Å | |
| O3 | C20 | sing | 1.36Å | 1.37Å | |
| C20 | C19 | doub | 1.39Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C18 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C22 | C17 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C16 | sing | 1.48Å | 1.41Å | |
| C16 | O2 | doub | 1.22Å | 1.24Å | |
| C16 | N2 | sing | 1.35Å | 1.36Å | |
| F1 | C1 | sing | 1.35Å | 1.39Å | |
| N2 | C14 | sing | 1.40Å | 1.36Å | |
| C1 | C6 | doub | 1.38Å | 1.37Å | Aromatic |
| C1 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | doub | 1.38Å | 1.35Å | Aromatic |
| C15 | C10 | sing | 1.38Å | 1.41Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.32Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.34Å | Aromatic |
| C3 | C7 | sing | 1.51Å | 1.43Å | |
| C10 | C9 | sing | 1.51Å | 1.41Å | |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | N1 | sing | 1.40Å | 1.33Å | |
| C9 | C7 | sing | 1.53Å | 1.55Å | |
| C7 | C8 | sing | 1.51Å | 1.42Å | |
| N1 | C8 | sing | 1.34Å | 1.32Å | |
| C8 | O1 | doub | 1.21Å | 1.24Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C2 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.09Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C23 | H15 | sing | 1.09Å | 1.10Å | |
| C23 | H16 | sing | 1.09Å | 1.10Å | |
| C23 | H17 | sing | 1.09Å | 1.10Å | |
| C21 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C23 | O3 | C20 | 114.3° | 117.0° |
| O3 | C23 | H15 | 109.5° | 109.5° |
| O3 | C23 | H16 | 109.5° | 109.5° |
| O3 | C23 | H17 | 109.5° | 109.5° |
| O3 | C20 | C19 | 118.1° | 119.9° |
| O3 | C20 | C21 | 124.0° | 119.9° |
| C19 | C20 | C21 | 117.9° | 120.2° |
| C20 | C19 | C18 | 120.8° | 120.1° |
| C20 | C19 | H14 | 119.6° | 120.0° |
| C20 | C21 | C22 | 121.2° | 120.1° |
| C20 | C21 | H18 | 119.4° | 119.9° |
| C19 | C18 | C17 | 122.3° | 119.9° |
| C19 | C18 | H13 | 118.8° | 120.0° |
| C18 | C19 | H14 | 119.6° | 120.0° |
| C21 | C22 | C17 | 120.5° | 119.9° |
| C22 | C21 | H18 | 119.4° | 120.0° |
| C21 | C22 | H19 | 119.7° | 120.0° |
| C18 | C17 | C22 | 117.3° | 119.8° |
| C18 | C17 | C16 | 120.1° | 120.1° |
| C17 | C18 | H13 | 118.9° | 120.1° |
| C22 | C17 | C16 | 122.5° | 120.1° |
| C17 | C22 | H19 | 119.7° | 120.0° |
| C17 | C16 | O2 | 118.6° | 120.0° |
| C17 | C16 | N2 | 116.4° | 120.1° |
| O2 | C16 | N2 | 124.7° | 119.9° |
| C16 | N2 | C14 | 121.8° | 120.0° |
| C16 | N2 | H12 | 119.1° | 120.0° |
| F1 | C1 | C6 | 117.3° | 120.1° |
| F1 | C1 | C2 | 123.7° | 120.1° |
| N2 | C14 | C15 | 123.4° | 120.1° |
| N2 | C14 | C13 | 119.4° | 120.1° |
| C14 | N2 | H12 | 119.1° | 120.0° |
| C6 | C1 | C2 | 119.0° | 119.8° |
| C1 | C6 | C5 | 117.9° | 120.3° |
| C1 | C6 | H3 | 121.0° | 119.8° |
| C1 | C2 | C3 | 120.9° | 119.9° |
| C1 | C2 | H4 | 119.5° | 120.0° |
| C15 | C14 | C13 | 117.2° | 119.8° |
| C14 | C15 | C10 | 121.4° | 119.9° |
| C14 | C15 | H8 | 119.3° | 120.0° |
| C14 | C13 | C12 | 121.9° | 119.9° |
| C14 | C13 | H11 | 119.1° | 120.0° |
| C6 | C5 | C4 | 121.5° | 120.2° |
| C6 | C5 | H2 | 119.3° | 119.9° |
| C5 | C6 | H3 | 121.0° | 119.8° |
| C2 | C3 | C4 | 118.4° | 120.8° |
| C2 | C3 | C7 | 133.6° | 132.8° |
| C3 | C2 | H4 | 119.5° | 120.1° |
| C15 | C10 | C9 | 119.7° | 120.0° |
| C15 | C10 | C11 | 120.6° | 120.1° |
| C10 | C15 | H8 | 119.3° | 120.0° |
| C13 | C12 | C11 | 120.2° | 120.1° |
| C13 | C12 | H10 | 119.9° | 120.0° |
| C12 | C13 | H11 | 119.0° | 120.1° |
| C5 | C4 | C3 | 122.3° | 119.0° |
| C5 | C4 | N1 | 127.3° | 130.8° |
| C4 | C5 | H2 | 119.3° | 119.9° |
| C4 | C3 | C7 | 107.8° | 106.4° |
| C3 | C4 | N1 | 110.5° | 110.2° |
| C3 | C7 | C9 | 116.3° | 110.5° |
| C3 | C7 | C8 | 102.3° | 104.1° |
| C3 | C7 | H5 | 108.9° | 110.5° |
| C9 | C10 | C11 | 119.7° | 119.9° |
| C10 | C9 | C7 | 118.4° | 109.4° |
| C10 | C9 | H6 | 107.2° | 109.4° |
| C10 | C9 | H7 | 107.2° | 109.5° |
| C10 | C11 | C12 | 118.6° | 120.1° |
| C10 | C11 | H9 | 120.7° | 119.9° |
| C12 | C11 | H9 | 120.7° | 119.9° |
| C11 | C12 | H10 | 119.9° | 120.0° |
| C4 | N1 | C8 | 108.7° | 112.3° |
| C4 | N1 | H1 | 125.6° | 123.9° |
| C9 | C7 | C8 | 112.6° | 110.6° |
| C9 | C7 | H5 | 107.4° | 110.6° |
| C7 | C9 | H6 | 107.2° | 109.5° |
| C7 | C9 | H7 | 107.2° | 109.5° |
| C7 | C8 | N1 | 110.4° | 107.1° |
| C7 | C8 | O1 | 127.8° | 126.5° |
| C8 | C7 | H5 | 109.1° | 110.4° |
| N1 | C8 | O1 | 121.7° | 126.4° |
| C8 | N1 | H1 | 125.6° | 123.9° |
| H6 | C9 | H7 | 109.5° | 109.5° |
| H15 | C23 | H16 | 109.4° | 109.4° |
| H15 | C23 | H17 | 109.5° | 109.5° |
| H16 | C23 | H17 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C23 | O3 | C20 | C19 | 150.7° | 180.0° |
| C23 | O3 | C20 | C21 | 29.1° | 0.0° |
| O3 | C23 | H15 | H16 | 120.0° | 120.1° |
| O3 | C23 | H15 | H17 | 120.0° | 120.0° |
| O3 | C23 | H16 | H17 | 120.0° | 120.0° |
| O3 | C20 | C19 | C21 | 179.8° | 180.0° |
| O3 | C20 | C19 | C18 | 179.8° | 180.0° |
| O3 | C20 | C21 | C22 | 180.0° | 179.7° |
| O3 | C20 | C19 | H14 | 0.2° | 0.0° |
| C20 | O3 | C23 | H15 | 180.0° | 180.0° |
| C20 | O3 | C23 | H16 | 60.0° | 60.0° |
| C20 | O3 | C23 | H17 | 60.0° | 60.0° |
| O3 | C20 | C21 | H18 | 0.0° | 0.1° |
| C20 | C19 | C18 | H14 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.2° | 0.2° |
| C20 | C19 | C18 | C17 | 0.8° | 0.0° |
| C20 | C19 | C18 | H13 | 179.2° | 180.0° |
| C19 | C20 | C21 | H18 | 179.8° | 179.9° |
| C21 | C20 | C19 | C18 | 0.3° | 0.0° |
| C20 | C21 | C22 | H18 | 180.0° | 179.8° |
| C20 | C21 | C22 | C17 | 0.5° | 0.5° |
| C21 | C20 | C19 | H14 | 179.7° | 180.0° |
| C20 | C21 | C22 | H19 | 179.5° | 180.0° |
| C19 | C18 | C17 | H13 | 180.0° | 180.0° |
| C19 | C18 | C17 | C22 | 1.0° | 0.2° |
| C19 | C18 | C17 | C16 | 177.7° | 180.0° |
| C21 | C22 | C17 | C18 | 0.9° | 0.5° |
| C21 | C22 | C17 | H19 | 180.0° | 179.5° |
| C21 | C22 | C17 | C16 | 177.5° | 179.7° |
| C18 | C17 | C22 | C16 | 176.6° | 179.8° |
| C18 | C17 | C16 | O2 | 46.4° | 0.0° |
| C18 | C17 | C16 | N2 | 139.3° | 180.0° |
| C17 | C18 | C19 | H14 | 179.2° | 180.0° |
| C18 | C17 | C22 | H19 | 179.1° | 180.0° |
| C22 | C17 | C16 | O2 | 130.1° | 179.7° |
| C22 | C17 | C16 | N2 | 44.2° | 0.3° |
| C22 | C17 | C18 | H13 | 178.9° | 179.7° |
| C17 | C22 | C21 | H18 | 179.5° | 179.7° |
| C17 | C16 | O2 | N2 | 173.9° | 180.0° |
| C17 | C16 | N2 | C14 | 176.8° | 174.7° |
| C17 | C16 | N2 | H12 | 3.1° | 5.3° |
| C16 | C17 | C18 | H13 | 2.3° | 0.1° |
| C16 | C17 | C22 | H19 | 2.5° | 0.2° |
| O2 | C16 | N2 | C14 | 2.9° | 5.3° |
| O2 | C16 | N2 | H12 | 177.1° | 174.7° |
| C16 | N2 | C14 | H12 | 180.0° | 180.0° |
| C16 | N2 | C14 | C15 | 54.8° | 146.7° |
| C16 | N2 | C14 | C13 | 127.6° | 33.3° |
| F1 | C1 | C6 | C2 | 179.0° | 180.0° |
| F1 | C1 | C6 | C5 | 179.8° | 180.0° |
| F1 | C1 | C2 | C3 | 179.2° | 180.0° |
| F1 | C1 | C6 | H3 | 0.2° | 0.0° |
| F1 | C1 | C2 | H4 | 0.8° | 0.0° |
| N2 | C14 | C15 | C13 | 177.7° | 180.0° |
| N2 | C14 | C15 | C10 | 177.6° | 180.0° |
| N2 | C14 | C13 | C12 | 178.9° | 179.8° |
| N2 | C14 | C15 | H8 | 2.4° | 0.1° |
| N2 | C14 | C13 | H11 | 1.1° | 0.0° |
| C1 | C6 | C5 | H3 | 180.0° | 179.9° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.0° |
| C1 | C6 | C5 | H2 | 179.9° | 179.9° |
| C6 | C1 | C2 | H4 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.8° | 0.0° |
| C1 | C2 | C3 | H4 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 1.0° | 0.1° |
| C1 | C2 | C3 | C7 | 175.6° | 179.6° |
| C2 | C1 | C6 | H3 | 179.2° | 180.0° |
| C14 | C15 | C10 | H8 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 1.1° | 0.2° |
| C14 | C15 | C10 | C9 | 179.0° | 180.0° |
| C14 | C15 | C10 | C11 | 1.7° | 0.2° |
| C15 | C14 | C13 | H11 | 178.8° | 180.0° |
| C15 | C14 | N2 | H12 | 125.2° | 33.3° |
| C13 | C14 | C15 | C10 | 0.1° | 0.0° |
| C14 | C13 | C12 | H11 | 180.0° | 179.8° |
| C14 | C13 | C12 | C11 | 0.7° | 0.2° |
| C13 | C14 | C15 | H8 | 179.9° | 180.0° |
| C14 | C13 | C12 | H10 | 179.3° | 179.7° |
| C13 | C14 | N2 | H12 | 52.4° | 146.7° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 1.2° | 0.0° |
| C6 | C5 | C4 | N1 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.8° | 0.1° |
| C2 | C3 | C4 | C7 | 175.9° | 179.8° |
| C2 | C3 | C4 | N1 | 179.3° | 180.0° |
| C2 | C3 | C7 | C9 | 57.1° | 61.4° |
| C2 | C3 | C7 | C8 | 179.8° | 179.9° |
| C2 | C3 | C7 | H5 | 64.5° | 61.3° |
| C15 | C10 | C9 | C11 | 177.3° | 179.8° |
| C15 | C10 | C11 | C12 | 2.1° | 0.3° |
| C15 | C10 | C9 | C7 | 95.8° | 89.7° |
| C15 | C10 | C9 | H6 | 142.9° | 150.2° |
| C15 | C10 | C9 | H7 | 25.4° | 30.2° |
| C15 | C10 | C11 | H9 | 177.9° | 179.8° |
| C13 | C12 | C11 | C10 | 0.9° | 0.1° |
| C13 | C12 | C11 | H10 | 180.0° | 179.9° |
| C13 | C12 | C11 | H9 | 179.1° | 180.0° |
| C5 | C4 | C3 | N1 | 178.9° | 179.9° |
| C5 | C4 | C3 | C7 | 177.6° | 179.7° |
| C5 | C4 | N1 | C8 | 179.1° | 180.0° |
| C5 | C4 | N1 | H1 | 0.9° | 0.2° |
| C4 | C5 | C6 | H3 | 179.9° | 180.0° |
| C4 | C3 | C7 | C9 | 128.0° | 118.4° |
| C4 | C3 | C7 | C8 | 4.9° | 0.4° |
| C3 | C4 | N1 | C8 | 0.2° | 0.1° |
| C3 | C4 | N1 | H1 | 179.7° | 179.9° |
| C3 | C4 | C5 | H2 | 178.7° | 180.0° |
| C4 | C3 | C2 | H4 | 179.0° | 180.0° |
| C4 | C3 | C7 | H5 | 110.5° | 118.9° |
| C3 | C7 | C9 | C10 | 88.4° | 175.0° |
| C7 | C3 | C4 | N1 | 3.4° | 0.2° |
| C3 | C7 | C9 | C8 | 117.5° | 114.7° |
| C3 | C7 | C9 | H5 | 122.3° | 122.7° |
| C3 | C7 | C8 | H5 | 115.3° | 118.6° |
| C3 | C7 | C8 | N1 | 4.9° | 0.4° |
| C3 | C7 | C8 | O1 | 177.9° | 179.8° |
| C7 | C3 | C2 | H4 | 4.4° | 0.3° |
| C3 | C7 | C9 | H6 | 150.4° | 55.1° |
| C3 | C7 | C9 | H7 | 32.9° | 65.0° |
| C9 | C10 | C11 | C12 | 179.4° | 180.0° |
| C10 | C9 | C7 | H6 | 121.3° | 120.0° |
| C10 | C9 | C7 | H7 | 121.3° | 120.0° |
| C10 | C9 | C7 | C8 | 154.1° | 70.3° |
| C10 | C9 | C7 | H5 | 34.0° | 52.4° |
| C10 | C9 | H6 | H7 | 116.0° | 120.0° |
| C9 | C10 | C15 | H8 | 1.0° | 0.1° |
| C9 | C10 | C11 | H9 | 0.6° | 0.0° |
| C10 | C11 | C12 | H9 | 180.0° | 179.9° |
| C11 | C10 | C9 | C7 | 86.8° | 90.0° |
| C11 | C10 | C9 | H6 | 34.4° | 30.0° |
| C11 | C10 | C9 | H7 | 151.9° | 150.0° |
| C11 | C10 | C15 | H8 | 178.3° | 179.7° |
| C10 | C11 | C12 | H10 | 179.1° | 180.0° |
| C11 | C12 | C13 | H11 | 179.3° | 180.0° |
| C4 | N1 | C8 | C7 | 3.1° | 0.3° |
| C4 | N1 | C8 | H1 | 180.0° | 179.9° |
| C4 | N1 | C8 | O1 | 179.5° | 179.9° |
| N1 | C4 | C5 | H2 | 0.0° | 0.1° |
| C9 | C7 | C8 | H5 | 119.2° | 122.7° |
| C9 | C7 | C8 | N1 | 130.5° | 118.3° |
| C9 | C7 | C8 | O1 | 52.3° | 61.5° |
| C7 | C9 | H6 | H7 | 115.9° | 120.1° |
| C7 | C8 | N1 | O1 | 177.4° | 179.8° |
| C7 | C8 | N1 | H1 | 176.9° | 179.8° |
| C8 | C7 | C9 | H6 | 32.8° | 169.8° |
| C8 | C7 | C9 | H7 | 84.6° | 49.7° |
| N1 | C8 | C7 | H5 | 110.4° | 119.0° |
| O1 | C8 | N1 | H1 | 0.5° | 0.1° |
| O1 | C8 | C7 | H5 | 66.8° | 61.2° |
| H2 | C5 | C6 | H3 | 0.0° | 0.0° |
| H5 | C7 | C9 | H6 | 87.3° | 67.6° |
| H5 | C7 | C9 | H7 | 155.3° | 172.3° |
| H9 | C11 | C12 | H10 | 0.9° | 0.1° |
| H10 | C12 | C13 | H11 | 0.7° | 0.1° |
| H13 | C18 | C19 | H14 | 0.8° | 0.0° |
| H15 | C23 | H16 | H17 | 120.0° | 120.0° |
| H18 | C21 | C22 | H19 | 0.5° | 0.2° |
