2ZW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL | C12 | sing | 1.74Å | 1.73Å | |
| C45 | C46 | doub | 1.38Å | 1.41Å | Aromatic |
| C45 | C44 | sing | 1.38Å | 1.39Å | Aromatic |
| CP1 | CP2 | sing | 1.53Å | 1.52Å | |
| CP1 | C44 | sing | 1.51Å | 1.54Å | |
| CP1 | CP3 | sing | 1.53Å | 1.53Å | |
| C46 | C41 | sing | 1.39Å | 1.39Å | Aromatic |
| C44 | C43 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| O3 | C3 | doub | 1.22Å | 1.25Å | |
| C12 | C11 | sing | 1.39Å | 1.37Å | Aromatic |
| C41 | N3 | sing | 1.40Å | 1.46Å | |
| C41 | C42 | doub | 1.39Å | 1.41Å | Aromatic |
| C43 | C42 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | N3 | sing | 1.35Å | 1.31Å | |
| C3 | C25 | sing | 1.47Å | 1.47Å | |
| C25 | C24 | doub | 1.37Å | 1.37Å | Aromatic |
| C25 | C21 | sing | 1.48Å | 1.34Å | Aromatic |
| CM | C24 | sing | 1.51Å | 1.51Å | |
| C14 | C15 | doub | 1.38Å | 1.38Å | Aromatic |
| C24 | O23 | sing | 1.33Å | 1.31Å | Aromatic |
| C11 | C21 | sing | 1.48Å | 1.45Å | |
| C11 | C16 | doub | 1.39Å | 1.37Å | Aromatic |
| C21 | N22 | doub | 1.31Å | 1.37Å | Aromatic |
| O23 | N22 | sing | 1.21Å | 1.33Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.40Å | Aromatic |
| CP3 | H1 | sing | 1.09Å | 1.10Å | |
| CP3 | H2 | sing | 1.09Å | 1.10Å | |
| CP3 | H3 | sing | 1.09Å | 1.10Å | |
| CP1 | H4 | sing | 1.09Å | 1.10Å | |
| CP2 | H5 | sing | 1.09Å | 1.10Å | |
| CP2 | H6 | sing | 1.09Å | 1.10Å | |
| CP2 | H7 | sing | 1.09Å | 1.10Å | |
| C45 | H8 | sing | 1.08Å | 1.08Å | |
| C46 | H9 | sing | 1.08Å | 1.08Å | |
| C43 | H10 | sing | 1.08Å | 1.08Å | |
| C42 | H11 | sing | 1.08Å | 1.08Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| CM | H13 | sing | 1.09Å | 1.10Å | |
| CM | H14 | sing | 1.09Å | 1.10Å | |
| CM | H15 | sing | 1.09Å | 1.10Å | |
| C13 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H17 | sing | 1.08Å | 1.08Å | |
| C15 | H18 | sing | 1.08Å | 1.08Å | |
| C16 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL | C12 | C13 | 118.6° | 120.1° |
| CL | C12 | C11 | 121.0° | 120.1° |
| C46 | C45 | C44 | 121.9° | 120.1° |
| C45 | C46 | C41 | 118.7° | 119.9° |
| C46 | C45 | H8 | 119.1° | 119.9° |
| C45 | C46 | H9 | 120.7° | 120.1° |
| C45 | C44 | CP1 | 122.4° | 120.0° |
| C45 | C44 | C43 | 118.6° | 120.1° |
| C44 | C45 | H8 | 119.0° | 120.0° |
| CP2 | CP1 | C44 | 111.3° | 109.5° |
| CP2 | CP1 | CP3 | 111.6° | 109.5° |
| CP2 | CP1 | H4 | 107.6° | 109.5° |
| CP1 | CP2 | H5 | 109.5° | 109.4° |
| CP1 | CP2 | H6 | 109.5° | 109.4° |
| CP1 | CP2 | H7 | 109.4° | 109.5° |
| C44 | CP1 | CP3 | 111.0° | 109.4° |
| CP1 | C44 | C43 | 118.9° | 119.9° |
| C44 | CP1 | H4 | 107.5° | 109.5° |
| CP1 | CP3 | H1 | 109.5° | 109.5° |
| CP1 | CP3 | H2 | 109.5° | 109.5° |
| CP1 | CP3 | H3 | 109.5° | 109.5° |
| CP3 | CP1 | H4 | 107.6° | 109.5° |
| C46 | C41 | N3 | 119.6° | 120.1° |
| C46 | C41 | C42 | 119.2° | 119.9° |
| C41 | C46 | H9 | 120.6° | 120.0° |
| C44 | C43 | C42 | 120.7° | 120.1° |
| C44 | C43 | H10 | 119.6° | 120.0° |
| C12 | C13 | C14 | 120.8° | 120.1° |
| C13 | C12 | C11 | 120.5° | 119.9° |
| C12 | C13 | H16 | 119.6° | 120.0° |
| C13 | C14 | C15 | 119.6° | 120.3° |
| C14 | C13 | H16 | 119.6° | 119.9° |
| C13 | C14 | H17 | 120.2° | 120.0° |
| O3 | C3 | N3 | 117.7° | 120.0° |
| O3 | C3 | C25 | 121.5° | 120.0° |
| C12 | C11 | C21 | 118.8° | 120.1° |
| C12 | C11 | C16 | 118.4° | 119.7° |
| N3 | C41 | C42 | 121.2° | 120.1° |
| C41 | N3 | C3 | 139.1° | 119.9° |
| C41 | N3 | H12 | 110.5° | 120.0° |
| C41 | C42 | C43 | 120.8° | 119.9° |
| C41 | C42 | H11 | 119.6° | 120.0° |
| C42 | C43 | H10 | 119.6° | 120.0° |
| C43 | C42 | H11 | 119.6° | 120.1° |
| N3 | C3 | C25 | 120.6° | 120.0° |
| C3 | N3 | H12 | 110.4° | 120.0° |
| C3 | C25 | C24 | 122.4° | 128.6° |
| C3 | C25 | C21 | 129.3° | 128.6° |
| C24 | C25 | C21 | 108.0° | 102.8° |
| C25 | C24 | CM | 128.7° | 126.7° |
| C25 | C24 | O23 | 108.2° | 106.6° |
| C25 | C21 | C11 | 135.6° | 127.4° |
| C25 | C21 | N22 | 105.8° | 105.1° |
| CM | C24 | O23 | 123.2° | 126.8° |
| C24 | CM | H13 | 109.5° | 109.4° |
| C24 | CM | H14 | 109.5° | 109.4° |
| C24 | CM | H15 | 109.5° | 109.5° |
| C14 | C15 | C16 | 118.4° | 120.1° |
| C15 | C14 | H17 | 120.2° | 119.8° |
| C14 | C15 | H18 | 120.8° | 120.0° |
| C24 | O23 | N22 | 108.6° | 113.4° |
| C21 | C11 | C16 | 122.7° | 120.1° |
| C11 | C21 | N22 | 117.9° | 127.5° |
| C11 | C16 | C15 | 122.2° | 119.9° |
| C11 | C16 | H19 | 118.9° | 120.1° |
| C21 | N22 | O23 | 109.3° | 112.1° |
| C16 | C15 | H18 | 120.8° | 119.9° |
| C15 | C16 | H19 | 118.9° | 120.0° |
| H1 | CP3 | H2 | 109.5° | 109.5° |
| H1 | CP3 | H3 | 109.4° | 109.4° |
| H2 | CP3 | H3 | 109.5° | 109.5° |
| H5 | CP2 | H6 | 109.5° | 109.5° |
| H5 | CP2 | H7 | 109.5° | 109.5° |
| H6 | CP2 | H7 | 109.5° | 109.5° |
| H13 | CM | H14 | 109.5° | 109.5° |
| H13 | CM | H15 | 109.4° | 109.5° |
| H14 | CM | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL | C12 | C13 | C11 | 178.6° | 179.9° |
| CL | C12 | C13 | C14 | 179.6° | 180.0° |
| CL | C12 | C11 | C21 | 2.6° | 0.1° |
| CL | C12 | C11 | C16 | 179.3° | 179.7° |
| CL | C12 | C13 | H16 | 0.4° | 0.1° |
| C46 | C45 | C44 | H8 | 180.0° | 180.0° |
| C46 | C45 | C44 | CP1 | 180.0° | 180.0° |
| C45 | C46 | C41 | H9 | 180.0° | 180.0° |
| C46 | C45 | C44 | C43 | 0.4° | 0.2° |
| C45 | C46 | C41 | N3 | 179.9° | 180.0° |
| C45 | C46 | C41 | C42 | 0.0° | 0.3° |
| C45 | C44 | CP1 | CP2 | 142.5° | 60.2° |
| C45 | C44 | CP1 | C43 | 179.7° | 179.8° |
| C45 | C44 | CP1 | CP3 | 92.6° | 59.7° |
| C44 | C45 | C46 | C41 | 0.1° | 0.0° |
| C45 | C44 | C43 | C42 | 0.5° | 0.2° |
| C45 | C44 | CP1 | H4 | 24.8° | 179.7° |
| C44 | C45 | C46 | H9 | 179.8° | 180.0° |
| C45 | C44 | C43 | H10 | 179.6° | 179.7° |
| CP2 | CP1 | C44 | CP3 | 125.0° | 120.0° |
| CP2 | CP1 | C44 | H4 | 117.6° | 120.0° |
| CP2 | CP1 | CP3 | H4 | 117.9° | 120.0° |
| CP2 | CP1 | C44 | C43 | 37.2° | 120.0° |
| CP2 | CP1 | CP3 | H1 | 180.0° | 60.0° |
| CP2 | CP1 | CP3 | H2 | 60.0° | 180.0° |
| CP2 | CP1 | CP3 | H3 | 60.0° | 60.0° |
| CP1 | CP2 | H5 | H6 | 120.0° | 120.0° |
| CP1 | CP2 | H5 | H7 | 120.0° | 120.0° |
| CP1 | CP2 | H6 | H7 | 120.0° | 120.0° |
| C44 | CP1 | CP3 | H4 | 117.3° | 120.0° |
| CP1 | C44 | C43 | C42 | 179.9° | 180.0° |
| C44 | CP1 | CP3 | H1 | 55.2° | 180.0° |
| C44 | CP1 | CP3 | H2 | 175.2° | 60.0° |
| C44 | CP1 | CP3 | H3 | 64.8° | 60.0° |
| C44 | CP1 | CP2 | H5 | 180.0° | 60.0° |
| C44 | CP1 | CP2 | H6 | 60.0° | 180.0° |
| C44 | CP1 | CP2 | H7 | 60.0° | 60.0° |
| CP1 | C44 | C45 | H8 | 0.0° | 0.0° |
| CP1 | C44 | C43 | H10 | 0.1° | 0.1° |
| CP3 | CP1 | C44 | C43 | 87.8° | 120.0° |
| CP1 | CP3 | H1 | H2 | 120.0° | 120.0° |
| CP1 | CP3 | H1 | H3 | 120.0° | 120.0° |
| CP1 | CP3 | H2 | H3 | 120.0° | 120.0° |
| CP3 | CP1 | CP2 | H5 | 55.4° | 180.0° |
| CP3 | CP1 | CP2 | H6 | 175.4° | 60.0° |
| CP3 | CP1 | CP2 | H7 | 64.6° | 60.0° |
| C46 | C41 | N3 | C42 | 179.8° | 179.6° |
| C46 | C41 | C42 | C43 | 0.1° | 0.4° |
| C46 | C41 | N3 | C3 | 18.7° | 35.1° |
| C41 | C46 | C45 | H8 | 179.9° | 179.9° |
| C46 | C41 | C42 | H11 | 180.0° | 179.7° |
| C46 | C41 | N3 | H12 | 161.3° | 144.9° |
| C44 | C43 | C42 | C41 | 0.3° | 0.1° |
| C44 | C43 | C42 | H10 | 180.0° | 179.9° |
| C43 | C44 | CP1 | H4 | 154.8° | 0.0° |
| C43 | C44 | C45 | H8 | 179.6° | 179.8° |
| C44 | C43 | C42 | H11 | 179.7° | 179.9° |
| C12 | C13 | C14 | H16 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 1.7° | 0.0° |
| C13 | C12 | C11 | C21 | 178.9° | 180.0° |
| C13 | C12 | C11 | C16 | 2.2° | 0.2° |
| C12 | C13 | C14 | H17 | 178.3° | 180.0° |
| C14 | C13 | C12 | C11 | 1.9° | 0.1° |
| C13 | C14 | C15 | H17 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 1.9° | 0.3° |
| C13 | C14 | C15 | H18 | 178.1° | 180.0° |
| O3 | C3 | N3 | C41 | 9.4° | 4.9° |
| O3 | C3 | N3 | C25 | 175.2° | 180.0° |
| O3 | C3 | C25 | C24 | 14.6° | 93.7° |
| O3 | C3 | C25 | C21 | 173.3° | 86.7° |
| O3 | C3 | N3 | H12 | 170.6° | 175.1° |
| C12 | C11 | C21 | C25 | 66.1° | 133.2° |
| C12 | C11 | C21 | C16 | 176.6° | 179.8° |
| C12 | C11 | C21 | N22 | 102.0° | 47.0° |
| C12 | C11 | C16 | C15 | 2.4° | 0.5° |
| C11 | C12 | C13 | H16 | 178.1° | 180.0° |
| C12 | C11 | C16 | H19 | 177.6° | 179.7° |
| N3 | C41 | C42 | C43 | 179.8° | 180.0° |
| C41 | N3 | C3 | H12 | 180.0° | 180.0° |
| C41 | N3 | C3 | C25 | 175.3° | 175.1° |
| N3 | C41 | C46 | H9 | 0.1° | 0.1° |
| N3 | C41 | C42 | H11 | 0.2° | 0.0° |
| C41 | C42 | C43 | H11 | 180.0° | 179.9° |
| C42 | C41 | N3 | C3 | 161.5° | 145.2° |
| C42 | C41 | C46 | H9 | 180.0° | 179.7° |
| C41 | C42 | C43 | H10 | 179.7° | 180.0° |
| C42 | C41 | N3 | H12 | 18.5° | 34.8° |
| N3 | C3 | C25 | C24 | 160.5° | 86.3° |
| N3 | C3 | C25 | C21 | 11.7° | 93.3° |
| C3 | C25 | C24 | C21 | 173.6° | 179.7° |
| C3 | C25 | C24 | CM | 3.2° | 0.1° |
| C3 | C25 | C24 | O23 | 176.2° | 180.0° |
| C3 | C25 | C21 | C11 | 13.3° | 0.0° |
| C3 | C25 | C21 | N22 | 177.6° | 179.9° |
| C25 | C3 | N3 | H12 | 4.6° | 4.9° |
| C25 | C24 | CM | O23 | 179.3° | 179.9° |
| C24 | C25 | C21 | C11 | 173.7° | 179.7° |
| C24 | C25 | C21 | N22 | 4.6° | 0.5° |
| C25 | C24 | O23 | N22 | 0.5° | 0.0° |
| C25 | C24 | CM | H13 | 179.3° | 90.1° |
| C25 | C24 | CM | H14 | 60.7° | 150.0° |
| C25 | C24 | CM | H15 | 59.3° | 30.0° |
| C21 | C25 | C24 | CM | 176.8° | 179.7° |
| C21 | C25 | C24 | O23 | 2.6° | 0.3° |
| C25 | C21 | C11 | N22 | 168.1° | 179.8° |
| C25 | C21 | C11 | C16 | 117.3° | 46.6° |
| C25 | C21 | N22 | O23 | 5.0° | 0.5° |
| CM | C24 | O23 | N22 | 180.0° | 180.0° |
| C24 | CM | H13 | H14 | 120.0° | 119.9° |
| C24 | CM | H13 | H15 | 120.0° | 120.0° |
| C24 | CM | H14 | H15 | 120.0° | 120.0° |
| C14 | C15 | C16 | C11 | 2.3° | 0.6° |
| C14 | C15 | C16 | H18 | 180.0° | 179.7° |
| C15 | C14 | C13 | H16 | 178.3° | 179.9° |
| C14 | C15 | C16 | H19 | 177.7° | 179.7° |
| C24 | O23 | N22 | C21 | 3.4° | 0.3° |
| O23 | C24 | CM | H13 | 0.0° | 90.0° |
| O23 | C24 | CM | H14 | 120.0° | 30.0° |
| O23 | C24 | CM | H15 | 120.0° | 150.0° |
| C11 | C21 | N22 | O23 | 176.4° | 179.7° |
| C21 | C11 | C16 | C15 | 179.0° | 179.7° |
| C21 | C11 | C16 | H19 | 1.0° | 0.1° |
| C16 | C11 | C21 | N22 | 74.5° | 133.2° |
| C11 | C16 | C15 | H19 | 180.0° | 179.7° |
| C11 | C16 | C15 | H18 | 177.7° | 179.8° |
| C16 | C15 | C14 | H17 | 178.1° | 179.7° |
| H1 | CP3 | H2 | H3 | 120.0° | 120.0° |
| H1 | CP3 | CP1 | H4 | 62.1° | 60.0° |
| H2 | CP3 | CP1 | H4 | 57.9° | 60.0° |
| H3 | CP3 | CP1 | H4 | 177.9° | 180.0° |
| H4 | CP1 | CP2 | H5 | 62.5° | 60.0° |
| H4 | CP1 | CP2 | H6 | 57.5° | 60.0° |
| H4 | CP1 | CP2 | H7 | 177.5° | 180.0° |
| H5 | CP2 | H6 | H7 | 120.0° | 120.1° |
| H8 | C45 | C46 | H9 | 0.2° | 0.0° |
| H10 | C43 | C42 | H11 | 0.3° | 0.1° |
| H13 | CM | H14 | H15 | 120.0° | 120.1° |
| H16 | C13 | C14 | H17 | 1.7° | 0.1° |
| H17 | C14 | C15 | H18 | 1.9° | 0.1° |
| H18 | C15 | C16 | H19 | 2.3° | 0.0° |
