A1CZP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C22 | sing | 1.35Å | 1.36Å | |
| C2 | C1 | sing | 1.51Å | 1.53Å | |
| C2 | C3 | doub | 1.33Å | 1.52Å | |
| C3 | C4 | sing | 1.47Å | 1.53Å | |
| C22 | C23 | doub | 1.38Å | 1.31Å | Aromatic |
| C22 | C21 | sing | 1.39Å | 1.53Å | Aromatic |
| O2 | C17 | doub | 1.21Å | 1.18Å | |
| C23 | C18 | sing | 1.39Å | 1.52Å | Aromatic |
| C4 | O1 | doub | 1.22Å | 1.18Å | |
| C4 | N1 | sing | 1.35Å | 1.45Å | |
| C5 | N1 | sing | 1.48Å | 1.47Å | |
| C5 | C6 | sing | 1.55Å | 1.53Å | |
| C21 | C20 | doub | 1.38Å | 1.31Å | Aromatic |
| N1 | C14 | sing | 1.46Å | 1.47Å | |
| C6 | C7 | sing | 1.55Å | 1.51Å | |
| C17 | C14 | sing | 1.51Å | 1.52Å | |
| C17 | N2 | sing | 1.35Å | 1.47Å | |
| C9 | C10 | doub | 1.38Å | 1.31Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.52Å | Aromatic |
| C18 | N2 | sing | 1.40Å | 1.45Å | |
| C18 | C19 | doub | 1.39Å | 1.31Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.52Å | Aromatic |
| C14 | C7 | sing | 1.54Å | 1.53Å | |
| C14 | C15 | sing | 1.54Å | 1.51Å | |
| N2 | C16 | sing | 1.47Å | 1.46Å | |
| C20 | C19 | sing | 1.38Å | 1.52Å | Aromatic |
| C20 | CL1 | sing | 1.74Å | 1.78Å | |
| C7 | C8 | sing | 1.51Å | 1.54Å | |
| C8 | C13 | doub | 1.38Å | 1.31Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.31Å | Aromatic |
| C15 | C16 | sing | 1.55Å | 1.51Å | |
| C13 | C12 | sing | 1.38Å | 1.53Å | Aromatic |
| C19 | H1 | sing | 1.08Å | 1.08Å | |
| C21 | H2 | sing | 1.08Å | 1.08Å | |
| C23 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.09Å | 1.10Å | |
| C16 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.08Å | 1.08Å | |
| C5 | H10 | sing | 1.09Å | 1.10Å | |
| C5 | H11 | sing | 1.09Å | 1.10Å | |
| C6 | H12 | sing | 1.09Å | 1.10Å | |
| C6 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C1 | H15 | sing | 1.09Å | 1.10Å | |
| C1 | H16 | sing | 1.09Å | 1.10Å | |
| C7 | H17 | sing | 1.09Å | 1.10Å | |
| C12 | H18 | sing | 1.08Å | 1.08Å | |
| C11 | H19 | sing | 1.08Å | 1.08Å | |
| C10 | H20 | sing | 1.08Å | 1.08Å | |
| C9 | H21 | sing | 1.08Å | 1.08Å | |
| C13 | H22 | sing | 1.08Å | 1.08Å | |
| C15 | H23 | sing | 1.09Å | 1.10Å | |
| C15 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C22 | C23 | 120.0° | 120.0° |
| F1 | C22 | C21 | 119.7° | 120.0° |
| C1 | C2 | C3 | 112.6° | 120.0° |
| C1 | C2 | H8 | 123.7° | 120.0° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| C2 | C1 | H15 | 109.5° | 109.5° |
| C2 | C1 | H16 | 109.5° | 109.4° |
| C2 | C3 | C4 | 112.9° | 120.0° |
| C2 | C3 | H6 | 123.6° | 120.0° |
| C3 | C2 | H8 | 123.7° | 120.0° |
| C3 | C4 | O1 | 120.2° | 120.0° |
| C3 | C4 | N1 | 118.8° | 120.0° |
| C4 | C3 | H6 | 123.5° | 120.0° |
| C23 | C22 | C21 | 120.2° | 120.0° |
| C22 | C23 | C18 | 119.4° | 120.0° |
| C22 | C23 | H3 | 120.3° | 120.1° |
| C22 | C21 | C20 | 120.0° | 120.1° |
| C22 | C21 | H2 | 120.0° | 120.0° |
| O2 | C17 | C14 | 125.4° | 125.0° |
| O2 | C17 | N2 | 126.2° | 125.1° |
| C23 | C18 | N2 | 122.6° | 120.1° |
| C23 | C18 | C19 | 120.3° | 119.9° |
| C18 | C23 | H3 | 120.3° | 120.0° |
| O1 | C4 | N1 | 121.0° | 120.0° |
| C4 | N1 | C5 | 123.5° | 125.8° |
| C4 | N1 | C14 | 126.2° | 125.8° |
| N1 | C5 | C6 | 106.7° | 104.8° |
| C5 | N1 | C14 | 110.3° | 108.3° |
| N1 | C5 | H10 | 110.2° | 110.3° |
| N1 | C5 | H11 | 110.2° | 110.4° |
| C5 | C6 | C7 | 100.2° | 101.7° |
| C6 | C5 | H10 | 110.2° | 110.3° |
| C6 | C5 | H11 | 110.2° | 110.4° |
| C5 | C6 | H12 | 111.7° | 111.0° |
| C5 | C6 | H13 | 111.7° | 111.0° |
| C21 | C20 | C19 | 119.9° | 120.0° |
| C21 | C20 | CL1 | 121.0° | 120.0° |
| C20 | C21 | H2 | 120.0° | 119.9° |
| N1 | C14 | C17 | 105.3° | 111.5° |
| N1 | C14 | C7 | 102.6° | 108.2° |
| N1 | C14 | C15 | 123.1° | 110.9° |
| C6 | C7 | C14 | 106.8° | 102.7° |
| C6 | C7 | C8 | 108.2° | 110.8° |
| C7 | C6 | H12 | 111.7° | 111.0° |
| C7 | C6 | H13 | 111.7° | 111.0° |
| C6 | C7 | H17 | 110.0° | 110.8° |
| C14 | C17 | N2 | 108.3° | 109.8° |
| C17 | C14 | C7 | 113.0° | 111.0° |
| C17 | C14 | C15 | 103.3° | 105.0° |
| C17 | N2 | C18 | 126.1° | 124.3° |
| C17 | N2 | C16 | 109.8° | 111.3° |
| C10 | C9 | C8 | 120.2° | 120.0° |
| C9 | C10 | C11 | 120.6° | 120.0° |
| C9 | C10 | H20 | 119.7° | 120.0° |
| C10 | C9 | H21 | 119.9° | 120.0° |
| C9 | C8 | C7 | 120.4° | 120.0° |
| C9 | C8 | C13 | 119.1° | 120.0° |
| C8 | C9 | H21 | 119.9° | 120.0° |
| N2 | C18 | C19 | 117.1° | 120.0° |
| C18 | N2 | C16 | 124.1° | 124.4° |
| C18 | C19 | C20 | 120.2° | 120.0° |
| C18 | C19 | H1 | 119.9° | 120.0° |
| C10 | C11 | C12 | 119.5° | 120.0° |
| C10 | C11 | H19 | 120.2° | 119.9° |
| C11 | C10 | H20 | 119.7° | 120.0° |
| C7 | C14 | C15 | 109.7° | 110.3° |
| C14 | C7 | C8 | 112.5° | 110.8° |
| C14 | C7 | H17 | 109.8° | 110.9° |
| C14 | C15 | C16 | 107.9° | 101.6° |
| C14 | C15 | H23 | 109.9° | 111.0° |
| C14 | C15 | H24 | 109.9° | 111.0° |
| N2 | C16 | C15 | 105.3° | 105.5° |
| N2 | C16 | H4 | 110.5° | 110.2° |
| N2 | C16 | H5 | 110.5° | 110.3° |
| C19 | C20 | CL1 | 119.1° | 120.0° |
| C20 | C19 | H1 | 119.9° | 120.0° |
| C7 | C8 | C13 | 120.5° | 120.0° |
| C8 | C7 | H17 | 109.5° | 110.7° |
| C8 | C13 | C12 | 120.6° | 120.0° |
| C8 | C13 | H22 | 119.7° | 120.0° |
| C11 | C12 | C13 | 120.0° | 120.0° |
| C11 | C12 | H18 | 120.0° | 120.0° |
| C12 | C11 | H19 | 120.3° | 120.0° |
| C15 | C16 | H4 | 110.5° | 110.2° |
| C15 | C16 | H5 | 110.5° | 110.3° |
| C16 | C15 | H23 | 109.9° | 111.0° |
| C16 | C15 | H24 | 109.9° | 111.0° |
| C13 | C12 | H18 | 120.0° | 120.0° |
| C12 | C13 | H22 | 119.7° | 120.0° |
| H4 | C16 | H5 | 109.5° | 110.3° |
| H10 | C5 | H11 | 109.5° | 110.4° |
| H12 | C6 | H13 | 109.5° | 110.9° |
| H14 | C1 | H15 | 109.5° | 109.5° |
| H14 | C1 | H16 | 109.4° | 109.4° |
| H15 | C1 | H16 | 109.4° | 109.5° |
| H23 | C15 | H24 | 109.5° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C22 | C23 | C21 | 179.9° | 179.4° |
| F1 | C22 | C23 | C18 | 179.2° | 179.9° |
| F1 | C22 | C21 | C20 | 180.0° | 179.8° |
| F1 | C22 | C21 | H2 | 0.1° | 0.1° |
| F1 | C22 | C23 | H3 | 0.8° | 0.5° |
| C1 | C2 | C3 | H8 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 113.6° | 180.0° |
| C1 | C2 | C3 | H6 | 66.4° | 0.0° |
| C2 | C1 | H14 | H15 | 120.1° | 120.1° |
| C2 | C1 | H14 | H16 | 120.0° | 119.9° |
| C2 | C1 | H15 | H16 | 120.0° | 120.0° |
| C2 | C3 | C4 | H6 | 180.0° | 180.0° |
| C2 | C3 | C4 | O1 | 19.5° | 0.0° |
| C2 | C3 | C4 | N1 | 160.3° | 180.0° |
| C3 | C2 | C1 | H14 | 180.0° | 180.0° |
| C3 | C2 | C1 | H15 | 60.0° | 60.0° |
| C3 | C2 | C1 | H16 | 60.0° | 60.0° |
| C3 | C4 | O1 | N1 | 179.9° | 180.0° |
| C3 | C4 | N1 | C5 | 0.3° | 0.0° |
| C3 | C4 | N1 | C14 | 179.3° | 180.0° |
| C4 | C3 | C2 | H8 | 66.4° | 0.0° |
| C22 | C23 | C18 | H3 | 180.0° | 179.5° |
| C23 | C22 | C21 | C20 | 0.0° | 0.4° |
| C22 | C23 | C18 | N2 | 178.8° | 179.5° |
| C22 | C23 | C18 | C19 | 1.5° | 0.5° |
| C23 | C22 | C21 | H2 | 180.0° | 179.5° |
| C21 | C22 | C23 | C18 | 0.7° | 0.7° |
| C22 | C21 | C20 | H2 | 180.0° | 179.9° |
| C22 | C21 | C20 | C19 | 0.0° | 0.1° |
| C22 | C21 | C20 | CL1 | 180.0° | 179.8° |
| C21 | C22 | C23 | H3 | 179.3° | 179.8° |
| O2 | C17 | C14 | N1 | 37.2° | 44.0° |
| O2 | C17 | C14 | N2 | 177.7° | 179.8° |
| O2 | C17 | N2 | C18 | 0.5° | 0.6° |
| O2 | C17 | C14 | C7 | 74.0° | 76.7° |
| O2 | C17 | C14 | C15 | 167.5° | 164.2° |
| O2 | C17 | N2 | C16 | 178.8° | 179.4° |
| C23 | C18 | N2 | C17 | 26.4° | 0.0° |
| C23 | C18 | N2 | C19 | 177.4° | 180.0° |
| C23 | C18 | N2 | C16 | 155.5° | 179.9° |
| C23 | C18 | C19 | C20 | 1.5° | 0.0° |
| C23 | C18 | C19 | H1 | 178.5° | 179.9° |
| O1 | C4 | N1 | C5 | 179.8° | 180.0° |
| O1 | C4 | N1 | C14 | 0.8° | 0.0° |
| O1 | C4 | C3 | H6 | 160.5° | 180.0° |
| C4 | N1 | C5 | C14 | 179.1° | 180.0° |
| C4 | N1 | C5 | C6 | 169.3° | 156.0° |
| C4 | N1 | C14 | C17 | 73.7° | 56.5° |
| C4 | N1 | C14 | C7 | 167.8° | 178.8° |
| C4 | N1 | C14 | C15 | 43.9° | 60.1° |
| N1 | C4 | C3 | H6 | 19.7° | 0.0° |
| C4 | N1 | C5 | H10 | 71.2° | 37.2° |
| C4 | N1 | C5 | H11 | 49.7° | 85.2° |
| N1 | C5 | C6 | H10 | 119.6° | 118.8° |
| N1 | C5 | C6 | H11 | 119.5° | 118.9° |
| N1 | C5 | C6 | C7 | 29.3° | 36.7° |
| C5 | N1 | C14 | C17 | 107.2° | 123.5° |
| C5 | N1 | C14 | C7 | 11.3° | 1.3° |
| C5 | N1 | C14 | C15 | 135.3° | 119.8° |
| N1 | C5 | H10 | H11 | 121.3° | 122.3° |
| N1 | C5 | C6 | H12 | 147.8° | 154.7° |
| N1 | C5 | C6 | H13 | 89.2° | 81.5° |
| C6 | C5 | N1 | C14 | 11.6° | 24.0° |
| C5 | C6 | C7 | H12 | 118.5° | 118.1° |
| C5 | C6 | C7 | H13 | 118.5° | 118.2° |
| C5 | C6 | C7 | C14 | 36.9° | 34.9° |
| C5 | C6 | C7 | C8 | 158.2° | 153.2° |
| C6 | C5 | H10 | H11 | 121.3° | 122.3° |
| C5 | C6 | H12 | H13 | 124.3° | 123.9° |
| C5 | C6 | C7 | H17 | 82.2° | 83.6° |
| C21 | C20 | C19 | C18 | 0.8° | 0.3° |
| C21 | C20 | C19 | CL1 | 179.9° | 179.7° |
| C21 | C20 | C19 | H1 | 179.2° | 179.8° |
| N1 | C14 | C7 | C6 | 30.7° | 21.8° |
| N1 | C14 | C17 | C7 | 111.2° | 120.6° |
| N1 | C14 | C17 | C15 | 130.3° | 120.2° |
| N1 | C14 | C17 | N2 | 145.1° | 135.8° |
| N1 | C14 | C7 | C15 | 132.5° | 121.5° |
| N1 | C14 | C7 | C8 | 149.2° | 140.0° |
| N1 | C14 | C15 | C16 | 141.4° | 144.7° |
| C14 | N1 | C5 | H10 | 108.0° | 142.8° |
| C14 | N1 | C5 | H11 | 131.1° | 94.8° |
| N1 | C14 | C7 | H17 | 88.6° | 96.7° |
| N1 | C14 | C15 | H23 | 21.6° | 97.2° |
| N1 | C14 | C15 | H24 | 98.9° | 26.6° |
| C6 | C7 | C14 | C17 | 82.2° | 100.9° |
| C6 | C7 | C8 | C9 | 33.5° | 37.1° |
| C6 | C7 | C14 | C8 | 118.6° | 118.3° |
| C6 | C7 | C14 | H17 | 119.2° | 118.4° |
| C6 | C7 | C14 | C15 | 163.1° | 143.2° |
| C6 | C7 | C8 | H17 | 119.9° | 123.3° |
| C6 | C7 | C8 | C13 | 145.5° | 142.6° |
| C7 | C6 | C5 | H10 | 90.3° | 155.5° |
| C7 | C6 | C5 | H11 | 148.9° | 82.2° |
| C7 | C6 | H12 | H13 | 124.3° | 123.9° |
| C14 | C17 | N2 | C18 | 177.2° | 179.1° |
| C17 | C14 | C7 | C15 | 114.7° | 115.9° |
| C14 | C17 | N2 | C16 | 1.1° | 0.8° |
| C17 | C14 | C7 | C8 | 36.4° | 17.4° |
| C17 | C14 | C15 | C16 | 22.9° | 24.1° |
| C17 | C14 | C7 | H17 | 158.6° | 140.7° |
| C17 | C14 | C15 | H23 | 96.9° | 142.2° |
| C17 | C14 | C15 | H24 | 142.6° | 94.0° |
| C17 | N2 | C18 | C16 | 178.1° | 179.9° |
| C17 | N2 | C18 | C19 | 151.0° | 180.0° |
| N2 | C17 | C14 | C7 | 103.7° | 103.6° |
| N2 | C17 | C14 | C15 | 14.8° | 15.6° |
| C17 | N2 | C16 | C15 | 13.1° | 16.8° |
| C17 | N2 | C16 | H4 | 106.2° | 102.1° |
| C17 | N2 | C16 | H5 | 132.4° | 135.9° |
| C10 | C9 | C8 | H21 | 180.0° | 179.9° |
| C9 | C10 | C11 | H20 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 179.8° | 180.0° |
| C10 | C9 | C8 | C13 | 1.1° | 0.3° |
| C9 | C10 | C11 | C12 | 0.2° | 0.1° |
| C9 | C10 | C11 | H19 | 179.8° | 180.0° |
| C8 | C9 | C10 | C11 | 0.6° | 0.1° |
| C9 | C8 | C7 | C14 | 84.2° | 76.1° |
| C9 | C8 | C7 | C13 | 179.1° | 179.7° |
| C9 | C8 | C13 | C12 | 1.1° | 0.5° |
| C9 | C8 | C7 | H17 | 153.4° | 160.4° |
| C8 | C9 | C10 | H20 | 179.4° | 180.0° |
| C9 | C8 | C13 | H22 | 178.9° | 179.8° |
| N2 | C18 | C19 | C20 | 179.0° | 180.0° |
| C18 | N2 | C16 | C15 | 168.6° | 163.1° |
| N2 | C18 | C19 | H1 | 1.0° | 0.1° |
| N2 | C18 | C23 | H3 | 1.1° | 0.0° |
| C18 | N2 | C16 | H4 | 72.1° | 78.0° |
| C18 | N2 | C16 | H5 | 49.2° | 44.0° |
| C19 | C18 | N2 | C16 | 27.1° | 0.0° |
| C18 | C19 | C20 | H1 | 180.0° | 179.9° |
| C18 | C19 | C20 | CL1 | 179.2° | 180.0° |
| C19 | C18 | C23 | H3 | 178.5° | 180.0° |
| C10 | C11 | C12 | H19 | 180.0° | 179.9° |
| C10 | C11 | C12 | C13 | 0.2° | 0.4° |
| C10 | C11 | C12 | H18 | 179.8° | 180.0° |
| C11 | C10 | C9 | H21 | 179.4° | 180.0° |
| C14 | C7 | C8 | H17 | 122.3° | 123.4° |
| C14 | C7 | C8 | C13 | 96.7° | 104.1° |
| C7 | C14 | C15 | C16 | 97.9° | 95.5° |
| C14 | C7 | C6 | H12 | 155.3° | 153.0° |
| C14 | C7 | C6 | H13 | 81.6° | 83.2° |
| C7 | C14 | C15 | H23 | 142.3° | 22.6° |
| C7 | C14 | C15 | H24 | 21.8° | 146.4° |
| C14 | C15 | C16 | N2 | 22.7° | 24.8° |
| C15 | C14 | C7 | C8 | 78.3° | 98.5° |
| C14 | C15 | C16 | H23 | 119.7° | 118.1° |
| C14 | C15 | C16 | H24 | 119.8° | 118.1° |
| C14 | C15 | C16 | H4 | 96.6° | 94.2° |
| C14 | C15 | C16 | H5 | 142.0° | 143.8° |
| C15 | C14 | C7 | H17 | 43.9° | 24.8° |
| C14 | C15 | H23 | H24 | 120.7° | 123.9° |
| N2 | C16 | C15 | H4 | 119.4° | 119.0° |
| N2 | C16 | C15 | H5 | 119.3° | 119.0° |
| N2 | C16 | H4 | H5 | 121.9° | 122.0° |
| N2 | C16 | C15 | H23 | 97.0° | 142.9° |
| N2 | C16 | C15 | H24 | 142.5° | 93.3° |
| C19 | C20 | C21 | H2 | 180.0° | 180.0° |
| CL1 | C20 | C19 | H1 | 0.8° | 0.1° |
| CL1 | C20 | C21 | H2 | 0.0° | 0.3° |
| C7 | C8 | C13 | C12 | 179.8° | 179.7° |
| C8 | C7 | C6 | H12 | 83.4° | 88.7° |
| C8 | C7 | C6 | H13 | 39.7° | 35.0° |
| C7 | C8 | C9 | H21 | 0.2° | 0.0° |
| C7 | C8 | C13 | H22 | 0.2° | 0.0° |
| C8 | C13 | C12 | C11 | 0.7° | 0.6° |
| C8 | C13 | C12 | H22 | 180.0° | 179.7° |
| C13 | C8 | C7 | H17 | 25.6° | 19.3° |
| C8 | C13 | C12 | H18 | 179.3° | 179.7° |
| C13 | C8 | C9 | H21 | 178.9° | 179.8° |
| C11 | C12 | C13 | H18 | 180.0° | 179.7° |
| C12 | C11 | C10 | H20 | 179.8° | 180.0° |
| C11 | C12 | C13 | H22 | 179.3° | 179.7° |
| C15 | C16 | H4 | H5 | 121.9° | 122.0° |
| C16 | C15 | H23 | H24 | 120.7° | 123.9° |
| C13 | C12 | C11 | H19 | 179.8° | 179.8° |
| H4 | C16 | C15 | H23 | 143.6° | 23.9° |
| H4 | C16 | C15 | H24 | 23.1° | 147.7° |
| H5 | C16 | C15 | H23 | 22.3° | 98.1° |
| H5 | C16 | C15 | H24 | 98.2° | 25.7° |
| H6 | C3 | C2 | H8 | 113.6° | 179.9° |
| H8 | C2 | C1 | H14 | 0.0° | 0.1° |
| H8 | C2 | C1 | H15 | 120.0° | 120.0° |
| H8 | C2 | C1 | H16 | 120.0° | 120.0° |
| H10 | C5 | C6 | H12 | 28.2° | 86.5° |
| H10 | C5 | C6 | H13 | 151.2° | 37.3° |
| H11 | C5 | C6 | H12 | 92.7° | 35.9° |
| H11 | C5 | C6 | H13 | 30.4° | 159.7° |
| H12 | C6 | C7 | H17 | 36.3° | 34.5° |
| H13 | C6 | C7 | H17 | 159.3° | 158.3° |
| H14 | C1 | H15 | H16 | 119.9° | 120.0° |
| H18 | C12 | C11 | H19 | 0.2° | 0.1° |
| H18 | C12 | C13 | H22 | 0.7° | 0.1° |
| H19 | C11 | C10 | H20 | 0.2° | 0.1° |
| H20 | C10 | C9 | H21 | 0.6° | 0.0° |
