0ZA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C6 | sing | 1.74Å | 1.80Å | |
| C5 | C6 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| O26 | N27 | sing | 1.21Å | 1.35Å | |
| O26 | C29 | sing | 1.34Å | 1.33Å | |
| C4 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| N27 | C25 | sing | 1.34Å | 1.39Å | |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C29 | O28 | doub | 1.22Å | 1.44Å | |
| C29 | N24 | sing | 1.34Å | 1.32Å | |
| C3 | C2 | sing | 1.40Å | 1.45Å | Aromatic |
| C3 | C10 | sing | 1.48Å | 1.51Å | |
| C2 | C7 | sing | 1.51Å | 1.52Å | |
| N13 | C10 | sing | 1.38Å | 1.33Å | |
| N13 | C14 | sing | 1.47Å | 1.46Å | |
| C25 | N24 | doub | 1.32Å | 1.36Å | |
| C25 | C14 | sing | 1.51Å | 1.47Å | |
| C10 | N9 | doub | 1.30Å | 1.28Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C14 | C18 | sing | 1.53Å | 1.55Å | |
| C18 | C19 | sing | 1.51Å | 1.52Å | |
| N9 | C8 | sing | 1.46Å | 1.48Å | |
| C8 | C12 | sing | 1.53Å | 1.57Å | |
| C8 | C11 | sing | 1.53Å | 1.52Å | |
| C20 | C19 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.42Å | Aromatic |
| C19 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C22 | doub | 1.38Å | 1.40Å | Aromatic |
| C24 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C1 | H3 | sing | 1.08Å | 1.08Å | |
| C11 | H4 | sing | 1.09Å | 1.10Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C7 | H10 | sing | 1.09Å | 1.10Å | |
| C7 | H11 | sing | 1.09Å | 1.10Å | |
| N13 | H12 | sing | 0.97Å | 1.00Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| N27 | H14 | sing | 0.97Å | 1.00Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C24 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C22 | H19 | sing | 1.08Å | 1.08Å | |
| C21 | H20 | sing | 1.08Å | 1.08Å | |
| C20 | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C6 | C5 | 118.6° | 119.8° |
| CL1 | C6 | C1 | 117.1° | 119.8° |
| C6 | C5 | C4 | 119.0° | 120.2° |
| C5 | C6 | C1 | 124.3° | 120.4° |
| C6 | C5 | H1 | 120.5° | 119.9° |
| C5 | C4 | C3 | 117.9° | 119.6° |
| C4 | C5 | H1 | 120.5° | 119.9° |
| C5 | C4 | H2 | 121.0° | 120.2° |
| C6 | C1 | C2 | 117.7° | 119.8° |
| C6 | C1 | H3 | 121.2° | 120.1° |
| N27 | O26 | C29 | 107.6° | 109.6° |
| O26 | N27 | C25 | 105.5° | 110.1° |
| O26 | N27 | H14 | 127.3° | 124.9° |
| O26 | C29 | O28 | 124.7° | 126.6° |
| O26 | C29 | N24 | 112.6° | 106.9° |
| C4 | C3 | C2 | 122.2° | 120.0° |
| C4 | C3 | C10 | 120.8° | 121.4° |
| C3 | C4 | H2 | 121.0° | 120.2° |
| N27 | C25 | N24 | 109.9° | 107.6° |
| N27 | C25 | C14 | 127.2° | 126.2° |
| C25 | N27 | H14 | 127.3° | 124.9° |
| C1 | C2 | C3 | 118.8° | 120.0° |
| C1 | C2 | C7 | 123.6° | 121.2° |
| C2 | C1 | H3 | 121.2° | 120.1° |
| O28 | C29 | N24 | 122.4° | 126.6° |
| C29 | N24 | C25 | 104.3° | 105.8° |
| C2 | C3 | C10 | 117.0° | 118.7° |
| C3 | C2 | C7 | 117.6° | 118.7° |
| C3 | C10 | N13 | 116.5° | 120.2° |
| C3 | C10 | N9 | 118.7° | 119.6° |
| C2 | C7 | C8 | 108.2° | 109.6° |
| C2 | C7 | H10 | 109.8° | 109.5° |
| C2 | C7 | H11 | 109.8° | 109.5° |
| C10 | N13 | C14 | 119.9° | 120.0° |
| N13 | C10 | N9 | 124.7° | 120.2° |
| C10 | N13 | H12 | 120.1° | 120.0° |
| N13 | C14 | C25 | 104.7° | 109.5° |
| N13 | C14 | C18 | 111.3° | 109.4° |
| C14 | N13 | H12 | 120.1° | 120.0° |
| N13 | C14 | H13 | 111.4° | 109.5° |
| N24 | C25 | C14 | 122.4° | 126.2° |
| C25 | C14 | C18 | 108.0° | 109.5° |
| C25 | C14 | H13 | 111.3° | 109.5° |
| C10 | N9 | C8 | 123.1° | 122.0° |
| C7 | C8 | N9 | 107.5° | 111.2° |
| C7 | C8 | C12 | 111.7° | 109.1° |
| C7 | C8 | C11 | 109.2° | 109.1° |
| C8 | C7 | H10 | 109.8° | 109.4° |
| C8 | C7 | H11 | 109.8° | 109.4° |
| C14 | C18 | C19 | 108.1° | 109.5° |
| C18 | C14 | H13 | 110.0° | 109.4° |
| C14 | C18 | H15 | 109.8° | 109.4° |
| C14 | C18 | H16 | 109.8° | 109.4° |
| C18 | C19 | C20 | 121.4° | 120.0° |
| C18 | C19 | C24 | 118.3° | 120.0° |
| C19 | C18 | H15 | 109.8° | 109.5° |
| C19 | C18 | H16 | 109.8° | 109.5° |
| N9 | C8 | C12 | 112.7° | 109.1° |
| N9 | C8 | C11 | 108.2° | 109.2° |
| C12 | C8 | C11 | 107.6° | 109.1° |
| C8 | C12 | H7 | 109.5° | 109.4° |
| C8 | C12 | H8 | 109.4° | 109.5° |
| C8 | C12 | H9 | 109.5° | 109.5° |
| C8 | C11 | H4 | 109.5° | 109.5° |
| C8 | C11 | H5 | 109.5° | 109.5° |
| C8 | C11 | H6 | 109.5° | 109.5° |
| C19 | C20 | C21 | 117.1° | 120.0° |
| C20 | C19 | C24 | 120.3° | 120.0° |
| C19 | C20 | H21 | 121.4° | 120.0° |
| C20 | C21 | C22 | 122.7° | 120.0° |
| C20 | C21 | H20 | 118.6° | 120.0° |
| C21 | C20 | H21 | 121.4° | 120.0° |
| C19 | C24 | C23 | 121.7° | 120.0° |
| C19 | C24 | H17 | 119.1° | 120.0° |
| C21 | C22 | C23 | 118.7° | 120.0° |
| C21 | C22 | H19 | 120.6° | 120.0° |
| C22 | C21 | H20 | 118.6° | 120.0° |
| C24 | C23 | C22 | 119.4° | 120.0° |
| C23 | C24 | H17 | 119.2° | 120.0° |
| C24 | C23 | H18 | 120.3° | 120.0° |
| C22 | C23 | H18 | 120.3° | 120.0° |
| C23 | C22 | H19 | 120.6° | 120.0° |
| H4 | C11 | H5 | 109.5° | 109.4° |
| H4 | C11 | H6 | 109.4° | 109.4° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.5° |
| H7 | C12 | H9 | 109.5° | 109.4° |
| H8 | C12 | H9 | 109.5° | 109.5° |
| H10 | C7 | H11 | 109.4° | 109.4° |
| H15 | C18 | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C6 | C5 | C1 | 178.6° | 179.8° |
| CL1 | C6 | C5 | C4 | 179.9° | 180.0° |
| CL1 | C6 | C1 | C2 | 178.0° | 179.7° |
| CL1 | C6 | C5 | H1 | 0.1° | 0.0° |
| CL1 | C6 | C1 | H3 | 2.0° | 0.0° |
| C6 | C5 | C4 | H1 | 180.0° | 180.0° |
| C6 | C5 | C4 | C3 | 0.0° | 0.0° |
| C5 | C6 | C1 | C2 | 3.4° | 0.5° |
| C6 | C5 | C4 | H2 | 180.0° | 180.0° |
| C5 | C6 | C1 | H3 | 176.6° | 179.8° |
| C4 | C5 | C6 | C1 | 1.5° | 0.2° |
| C5 | C4 | C3 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 0.5° | 0.1° |
| C5 | C4 | C3 | C10 | 179.9° | 179.9° |
| C6 | C1 | C2 | H3 | 180.0° | 179.7° |
| C6 | C1 | C2 | C3 | 3.7° | 0.5° |
| C6 | C1 | C2 | C7 | 177.3° | 179.8° |
| C1 | C6 | C5 | H1 | 178.5° | 179.8° |
| O26 | N27 | C25 | H14 | 180.0° | 179.6° |
| N27 | O26 | C29 | O28 | 175.4° | 179.7° |
| N27 | O26 | C29 | N24 | 2.0° | 0.3° |
| O26 | N27 | C25 | N24 | 3.1° | 0.5° |
| O26 | N27 | C25 | C14 | 175.8° | 179.8° |
| C29 | O26 | N27 | C25 | 0.7° | 0.5° |
| O26 | C29 | O28 | N24 | 172.8° | 180.0° |
| O26 | C29 | N24 | C25 | 3.8° | 0.0° |
| C29 | O26 | N27 | H14 | 179.3° | 179.9° |
| C4 | C3 | C2 | C1 | 2.4° | 0.3° |
| C4 | C3 | C2 | C10 | 179.6° | 179.9° |
| C4 | C3 | C2 | C7 | 178.6° | 180.0° |
| C4 | C3 | C10 | N13 | 22.5° | 18.6° |
| C4 | C3 | C10 | N9 | 160.7° | 161.4° |
| C3 | C4 | C5 | H1 | 180.0° | 180.0° |
| N27 | C25 | N24 | C29 | 4.1° | 0.3° |
| N27 | C25 | C14 | N13 | 5.2° | 144.7° |
| N27 | C25 | N24 | C14 | 173.1° | 179.7° |
| N27 | C25 | C14 | C18 | 113.5° | 95.3° |
| N27 | C25 | C14 | H13 | 125.7° | 24.7° |
| C1 | C2 | C3 | C7 | 179.0° | 179.7° |
| C1 | C2 | C3 | C10 | 178.0° | 179.6° |
| C1 | C2 | C7 | C8 | 143.9° | 146.8° |
| C1 | C2 | C7 | H10 | 96.2° | 93.1° |
| C1 | C2 | C7 | H11 | 24.1° | 26.8° |
| O28 | C29 | N24 | C25 | 177.4° | 180.0° |
| C29 | N24 | C25 | C14 | 177.3° | 180.0° |
| C2 | C3 | C10 | N13 | 157.9° | 161.4° |
| C2 | C3 | C10 | N9 | 18.9° | 18.6° |
| C3 | C2 | C7 | C8 | 37.1° | 33.5° |
| C2 | C3 | C4 | H2 | 179.5° | 179.9° |
| C3 | C2 | C1 | H3 | 176.3° | 179.8° |
| C3 | C2 | C7 | H10 | 82.7° | 86.5° |
| C3 | C2 | C7 | H11 | 156.9° | 153.5° |
| C10 | C3 | C2 | C7 | 1.1° | 0.1° |
| C3 | C10 | N13 | N9 | 176.5° | 180.0° |
| C3 | C10 | N13 | C14 | 173.4° | 180.0° |
| C3 | C10 | N9 | C8 | 6.7° | 1.2° |
| C10 | C3 | C4 | H2 | 0.1° | 0.1° |
| C3 | C10 | N13 | H12 | 6.6° | 0.0° |
| C2 | C7 | C8 | H10 | 119.8° | 120.1° |
| C2 | C7 | C8 | H11 | 119.8° | 120.1° |
| C2 | C7 | C8 | N9 | 58.0° | 50.2° |
| C2 | C7 | C8 | C12 | 66.1° | 70.2° |
| C2 | C7 | C8 | C11 | 175.1° | 170.7° |
| C7 | C2 | C1 | H3 | 2.7° | 0.1° |
| C2 | C7 | H10 | H11 | 120.6° | 120.0° |
| C10 | N13 | C14 | H12 | 180.0° | 180.0° |
| C10 | N13 | C14 | C25 | 138.7° | 85.0° |
| C10 | N13 | C14 | C18 | 105.0° | 155.0° |
| N13 | C10 | N9 | C8 | 176.8° | 178.7° |
| C10 | N13 | C14 | H13 | 18.3° | 35.1° |
| N13 | C14 | C25 | N24 | 177.1° | 34.9° |
| N13 | C14 | C25 | C18 | 118.7° | 120.0° |
| N13 | C14 | C25 | H13 | 120.4° | 120.1° |
| C14 | N13 | C10 | N9 | 10.1° | 0.1° |
| N13 | C14 | C18 | H13 | 124.0° | 119.9° |
| N13 | C14 | C18 | C19 | 72.8° | 65.0° |
| N13 | C14 | C18 | H15 | 47.0° | 55.0° |
| N13 | C14 | C18 | H16 | 167.4° | 175.0° |
| N24 | C25 | C14 | C18 | 58.4° | 85.0° |
| N24 | C25 | C14 | H13 | 62.5° | 155.0° |
| N24 | C25 | N27 | H14 | 176.9° | 180.0° |
| C25 | C14 | C18 | H13 | 121.6° | 120.0° |
| C25 | C14 | C18 | C19 | 172.8° | 175.0° |
| C25 | C14 | N13 | H12 | 41.3° | 95.0° |
| C14 | C25 | N27 | H14 | 4.2° | 0.2° |
| C25 | C14 | C18 | H15 | 67.4° | 65.0° |
| C25 | C14 | C18 | H16 | 53.0° | 55.0° |
| C10 | N9 | C8 | C7 | 46.4° | 36.5° |
| C10 | N9 | C8 | C12 | 77.1° | 83.9° |
| C10 | N9 | C8 | C11 | 164.2° | 156.9° |
| N9 | C10 | N13 | H12 | 169.9° | 180.0° |
| C7 | C8 | N9 | C12 | 123.5° | 120.4° |
| C7 | C8 | N9 | C11 | 117.8° | 120.5° |
| C7 | C8 | C12 | C11 | 119.8° | 119.1° |
| C7 | C8 | C11 | H4 | 180.0° | 61.7° |
| C7 | C8 | C11 | H5 | 60.0° | 58.3° |
| C7 | C8 | C11 | H6 | 60.0° | 178.3° |
| C7 | C8 | C12 | H7 | 180.0° | 178.3° |
| C7 | C8 | C12 | H8 | 60.0° | 58.3° |
| C7 | C8 | C12 | H9 | 60.0° | 61.7° |
| C8 | C7 | H10 | H11 | 120.6° | 119.9° |
| C14 | C18 | C19 | H15 | 119.8° | 120.0° |
| C14 | C18 | C19 | H16 | 119.8° | 120.0° |
| C14 | C18 | C19 | C20 | 102.6° | 90.3° |
| C14 | C18 | C19 | C24 | 75.8° | 90.0° |
| C18 | C14 | N13 | H12 | 75.0° | 25.0° |
| C14 | C18 | H15 | H16 | 120.6° | 119.9° |
| C18 | C19 | C20 | C24 | 178.3° | 179.8° |
| C18 | C19 | C20 | C21 | 178.0° | 179.7° |
| C18 | C19 | C24 | C23 | 178.6° | 180.0° |
| C19 | C18 | C14 | H13 | 51.2° | 55.0° |
| C19 | C18 | H15 | H16 | 120.6° | 120.0° |
| C18 | C19 | C24 | H17 | 1.4° | 0.1° |
| C18 | C19 | C20 | H21 | 2.0° | 0.0° |
| N9 | C8 | C12 | C11 | 119.1° | 119.2° |
| N9 | C8 | C11 | H4 | 63.3° | 60.0° |
| N9 | C8 | C11 | H5 | 56.7° | 180.0° |
| N9 | C8 | C11 | H6 | 176.7° | 59.9° |
| N9 | C8 | C12 | H7 | 58.9° | 60.0° |
| N9 | C8 | C12 | H8 | 178.9° | 180.0° |
| N9 | C8 | C12 | H9 | 61.1° | 59.9° |
| N9 | C8 | C7 | H10 | 61.9° | 69.9° |
| N9 | C8 | C7 | H11 | 177.8° | 170.3° |
| C12 | C8 | C11 | H4 | 58.6° | 179.2° |
| C12 | C8 | C11 | H5 | 178.6° | 60.8° |
| C12 | C8 | C11 | H6 | 61.3° | 59.2° |
| C8 | C12 | H7 | H8 | 120.0° | 120.0° |
| C8 | C12 | H7 | H9 | 120.0° | 120.0° |
| C8 | C12 | H8 | H9 | 120.0° | 120.1° |
| C12 | C8 | C7 | H10 | 174.1° | 169.7° |
| C12 | C8 | C7 | H11 | 53.7° | 49.9° |
| C8 | C11 | H4 | H5 | 120.0° | 120.0° |
| C8 | C11 | H4 | H6 | 120.0° | 120.0° |
| C8 | C11 | H5 | H6 | 120.0° | 120.1° |
| C11 | C8 | C12 | H7 | 60.2° | 59.2° |
| C11 | C8 | C12 | H8 | 59.8° | 60.8° |
| C11 | C8 | C12 | H9 | 179.8° | 179.1° |
| C11 | C8 | C7 | H10 | 55.3° | 50.6° |
| C11 | C8 | C7 | H11 | 65.1° | 69.3° |
| C19 | C20 | C21 | H21 | 180.0° | 179.7° |
| C19 | C20 | C21 | C22 | 2.0° | 0.6° |
| C20 | C19 | C24 | C23 | 0.2° | 0.3° |
| C20 | C19 | C18 | H15 | 17.2° | 149.8° |
| C20 | C19 | C18 | H16 | 137.7° | 29.7° |
| C20 | C19 | C24 | H17 | 179.7° | 179.8° |
| C19 | C20 | C21 | H20 | 178.0° | 179.7° |
| C21 | C20 | C19 | C24 | 0.3° | 0.6° |
| C20 | C21 | C22 | H20 | 180.0° | 179.7° |
| C20 | C21 | C22 | C23 | 3.2° | 0.4° |
| C20 | C21 | C22 | H19 | 176.8° | 179.8° |
| C19 | C24 | C23 | H17 | 180.0° | 179.9° |
| C19 | C24 | C23 | C22 | 0.9° | 0.1° |
| C24 | C19 | C18 | H15 | 164.5° | 30.0° |
| C24 | C19 | C18 | H16 | 44.0° | 150.0° |
| C19 | C24 | C23 | H18 | 179.1° | 180.0° |
| C24 | C19 | C20 | H21 | 179.7° | 179.8° |
| C21 | C22 | C23 | C24 | 2.5° | 0.1° |
| C21 | C22 | C23 | H19 | 180.0° | 179.8° |
| C21 | C22 | C23 | H18 | 177.5° | 179.9° |
| C22 | C21 | C20 | H21 | 177.9° | 179.7° |
| C24 | C23 | C22 | H18 | 180.0° | 179.9° |
| C24 | C23 | C22 | H19 | 177.5° | 180.0° |
| C22 | C23 | C24 | H17 | 179.1° | 180.0° |
| C23 | C22 | C21 | H20 | 176.8° | 179.9° |
| H1 | C5 | C4 | H2 | 0.0° | 0.0° |
| H4 | C11 | H5 | H6 | 120.0° | 119.9° |
| H7 | C12 | H8 | H9 | 120.0° | 120.0° |
| H12 | N13 | C14 | H13 | 161.7° | 144.9° |
| H13 | C14 | C18 | H15 | 171.0° | 175.0° |
| H13 | C14 | C18 | H16 | 68.6° | 65.0° |
| H17 | C24 | C23 | H18 | 0.8° | 0.1° |
| H18 | C23 | C22 | H19 | 2.5° | 0.1° |
| H19 | C22 | C21 | H20 | 3.2° | 0.1° |
| H20 | C21 | C20 | H21 | 2.1° | 0.0° |
