5P9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C1 | doub | 1.21Å | 1.21Å | |
| C1 | C2 | sing | 1.51Å | 1.49Å | |
| C1 | C15 | sing | 1.47Å | 1.47Å | |
| C2 | C3 | sing | 1.53Å | 1.55Å | |
| C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C10 | sing | 1.51Å | 1.52Å | |
| C3 | C4 | sing | 1.51Å | 1.53Å | |
| C13 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| O2 | C4 | doub | 1.21Å | 1.22Å | |
| C4 | N1 | sing | 1.35Å | 1.34Å | |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | C5 | sing | 1.40Å | 1.40Å | |
| N2 | C5 | doub | 1.32Å | 1.34Å | Aromatic |
| N2 | C9 | sing | 1.32Å | 1.36Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.36Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | CL1 | sing | 1.74Å | 1.74Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C7 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H7 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C1 | C2 | 125.9° | 126.0° |
| O1 | C1 | C15 | 125.4° | 125.9° |
| C2 | C1 | C15 | 108.6° | 108.1° |
| C1 | C2 | C3 | 104.9° | 105.4° |
| C1 | C2 | H2 | 110.6° | 110.2° |
| C1 | C2 | H1 | 110.6° | 110.3° |
| C1 | C15 | C14 | 128.5° | 130.1° |
| C1 | C15 | C10 | 110.4° | 110.7° |
| C2 | C3 | C10 | 105.6° | 106.3° |
| C2 | C3 | C4 | 109.2° | 110.1° |
| C2 | C3 | H3 | 110.0° | 110.2° |
| C3 | C2 | H2 | 110.6° | 110.2° |
| C3 | C2 | H1 | 110.6° | 110.3° |
| C15 | C14 | C13 | 118.0° | 120.1° |
| C14 | C15 | C10 | 121.1° | 119.3° |
| C15 | C14 | H11 | 121.0° | 119.9° |
| C14 | C13 | C12 | 121.3° | 120.1° |
| C14 | C13 | H10 | 119.3° | 120.0° |
| C13 | C14 | H11 | 121.0° | 119.9° |
| C15 | C10 | C3 | 109.5° | 109.6° |
| C15 | C10 | C11 | 120.5° | 119.9° |
| C10 | C3 | C4 | 111.1° | 110.1° |
| C3 | C10 | C11 | 130.1° | 130.5° |
| C10 | C3 | H3 | 110.5° | 110.1° |
| C3 | C4 | O2 | 122.7° | 120.0° |
| C3 | C4 | N1 | 113.8° | 120.0° |
| C4 | C3 | H3 | 110.3° | 110.1° |
| C13 | C12 | C11 | 120.5° | 120.2° |
| C13 | C12 | H9 | 119.8° | 120.0° |
| C12 | C13 | H10 | 119.3° | 119.9° |
| C10 | C11 | C12 | 118.5° | 120.3° |
| C10 | C11 | H8 | 120.7° | 119.8° |
| O2 | C4 | N1 | 123.5° | 120.0° |
| C4 | N1 | C5 | 128.1° | 120.0° |
| C4 | N1 | H4 | 115.9° | 120.0° |
| C12 | C11 | H8 | 120.7° | 119.9° |
| C11 | C12 | H9 | 119.8° | 119.9° |
| N1 | C5 | N2 | 119.4° | 119.7° |
| N1 | C5 | C6 | 117.5° | 119.6° |
| C5 | N1 | H4 | 116.0° | 120.0° |
| C5 | N2 | C9 | 116.8° | 121.6° |
| N2 | C5 | C6 | 122.7° | 120.7° |
| N2 | C9 | C8 | 122.6° | 120.8° |
| N2 | C9 | H7 | 118.7° | 119.6° |
| C5 | C6 | C7 | 119.9° | 119.1° |
| C5 | C6 | H5 | 120.1° | 120.5° |
| C9 | C8 | C7 | 119.3° | 119.3° |
| C9 | C8 | CL1 | 123.3° | 120.3° |
| C8 | C9 | H7 | 118.7° | 119.6° |
| C6 | C7 | C8 | 118.5° | 118.5° |
| C7 | C6 | H5 | 120.0° | 120.4° |
| C6 | C7 | H6 | 120.8° | 120.8° |
| C7 | C8 | CL1 | 117.5° | 120.4° |
| C8 | C7 | H6 | 120.7° | 120.8° |
| H2 | C2 | H1 | 109.4° | 110.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C1 | C2 | C15 | 177.3° | 179.7° |
| O1 | C1 | C2 | C3 | 172.7° | 180.0° |
| O1 | C1 | C15 | C14 | 3.6° | 0.0° |
| O1 | C1 | C15 | C10 | 175.7° | 180.0° |
| O1 | C1 | C2 | H2 | 68.0° | 61.1° |
| O1 | C1 | C2 | H1 | 53.4° | 61.0° |
| C1 | C2 | C3 | H2 | 119.3° | 118.9° |
| C1 | C2 | C3 | H1 | 119.3° | 119.0° |
| C2 | C1 | C15 | C14 | 173.7° | 179.7° |
| C2 | C1 | C15 | C10 | 7.0° | 0.3° |
| C1 | C2 | C3 | C10 | 9.4° | 0.2° |
| C1 | C2 | C3 | C4 | 110.2° | 119.4° |
| C1 | C2 | C3 | H3 | 128.6° | 119.1° |
| C1 | C2 | H2 | H1 | 122.1° | 122.0° |
| C15 | C1 | C2 | C3 | 10.0° | 0.3° |
| C1 | C15 | C14 | C10 | 179.2° | 180.0° |
| C1 | C15 | C14 | C13 | 179.4° | 179.7° |
| C1 | C15 | C10 | C3 | 0.6° | 0.2° |
| C1 | C15 | C10 | C11 | 179.2° | 179.9° |
| C15 | C1 | C2 | H2 | 109.3° | 119.2° |
| C15 | C1 | C2 | H1 | 129.3° | 118.8° |
| C1 | C15 | C14 | H11 | 0.5° | 0.0° |
| C2 | C3 | C10 | C15 | 5.6° | 0.0° |
| C2 | C3 | C10 | C4 | 118.3° | 119.2° |
| C2 | C3 | C10 | H3 | 118.9° | 119.3° |
| C2 | C3 | C4 | H3 | 121.1° | 121.6° |
| C2 | C3 | C10 | C11 | 172.8° | 179.9° |
| C2 | C3 | C4 | O2 | 62.2° | 116.9° |
| C2 | C3 | C4 | N1 | 119.1° | 63.1° |
| C3 | C2 | H2 | H1 | 122.1° | 122.1° |
| C15 | C14 | C13 | H11 | 180.0° | 179.7° |
| C14 | C15 | C10 | C3 | 180.0° | 179.8° |
| C15 | C14 | C13 | C12 | 1.9° | 0.3° |
| C14 | C15 | C10 | C11 | 1.4° | 0.1° |
| C15 | C14 | C13 | H10 | 178.1° | 179.9° |
| C13 | C14 | C15 | C10 | 1.4° | 0.3° |
| C14 | C13 | C12 | H10 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 2.5° | 0.1° |
| C14 | C13 | C12 | H9 | 177.5° | 179.9° |
| C15 | C10 | C3 | C11 | 178.4° | 179.9° |
| C15 | C10 | C3 | C4 | 112.7° | 119.2° |
| C15 | C10 | C11 | C12 | 2.0° | 0.1° |
| C15 | C10 | C3 | H3 | 124.5° | 119.3° |
| C15 | C10 | C11 | H8 | 178.0° | 180.0° |
| C10 | C15 | C14 | H11 | 178.7° | 180.0° |
| C10 | C3 | C4 | H3 | 122.9° | 121.5° |
| C10 | C3 | C4 | O2 | 53.9° | 0.0° |
| C10 | C3 | C4 | N1 | 124.9° | 180.0° |
| C3 | C10 | C11 | C12 | 179.8° | 180.0° |
| C10 | C3 | C2 | H2 | 109.9° | 119.1° |
| C10 | C3 | C2 | H1 | 128.7° | 118.8° |
| C3 | C10 | C11 | H8 | 0.2° | 0.1° |
| C4 | C3 | C10 | C11 | 68.9° | 60.7° |
| C3 | C4 | O2 | N1 | 178.6° | 180.0° |
| C3 | C4 | N1 | C5 | 158.5° | 174.9° |
| C3 | C4 | N1 | H4 | 21.5° | 5.1° |
| C4 | C3 | C2 | H2 | 130.5° | 121.7° |
| C4 | C3 | C2 | H1 | 9.1° | 0.4° |
| C13 | C12 | C11 | C10 | 2.5° | 0.1° |
| C13 | C12 | C11 | H9 | 180.0° | 180.0° |
| C13 | C12 | C11 | H8 | 177.5° | 180.0° |
| C12 | C13 | C14 | H11 | 178.1° | 180.0° |
| C10 | C11 | C12 | H8 | 180.0° | 180.0° |
| C11 | C10 | C3 | H3 | 53.9° | 60.8° |
| C10 | C11 | C12 | H9 | 177.5° | 180.0° |
| O2 | C4 | N1 | C5 | 22.8° | 5.0° |
| O2 | C4 | N1 | H4 | 157.2° | 175.0° |
| O2 | C4 | C3 | H3 | 176.7° | 121.5° |
| C4 | N1 | C5 | H4 | 180.0° | 180.0° |
| C4 | N1 | C5 | N2 | 19.7° | 4.6° |
| C4 | N1 | C5 | C6 | 167.1° | 175.0° |
| N1 | C4 | C3 | H3 | 2.0° | 58.5° |
| C11 | C12 | C13 | H10 | 177.5° | 180.0° |
| N1 | C5 | N2 | C6 | 172.8° | 179.5° |
| N1 | C5 | N2 | C9 | 176.9° | 180.0° |
| N1 | C5 | C6 | C7 | 179.9° | 180.0° |
| N1 | C5 | C6 | H5 | 0.1° | 0.3° |
| C5 | N2 | C9 | C8 | 0.1° | 0.2° |
| N2 | C5 | C6 | C7 | 6.9° | 0.5° |
| N2 | C5 | C6 | H5 | 173.1° | 179.8° |
| N2 | C5 | N1 | H4 | 160.3° | 175.4° |
| C5 | N2 | C9 | H7 | 179.9° | 180.0° |
| C9 | N2 | C5 | C6 | 4.0° | 0.5° |
| N2 | C9 | C8 | H7 | 180.0° | 179.8° |
| N2 | C9 | C8 | C7 | 1.5° | 0.1° |
| N2 | C9 | C8 | CL1 | 179.9° | 180.0° |
| C5 | C6 | C7 | H5 | 180.0° | 179.7° |
| C5 | C6 | C7 | C8 | 5.2° | 0.2° |
| C6 | C5 | N1 | H4 | 12.9° | 5.0° |
| C5 | C6 | C7 | H6 | 174.8° | 179.8° |
| C9 | C8 | C7 | C6 | 1.3° | 0.1° |
| C9 | C8 | C7 | CL1 | 178.7° | 179.9° |
| C9 | C8 | C7 | H6 | 178.7° | 180.0° |
| C6 | C7 | C8 | H6 | 180.0° | 180.0° |
| C6 | C7 | C8 | CL1 | 177.4° | 180.0° |
| C8 | C7 | C6 | H5 | 174.8° | 179.9° |
| C7 | C8 | C9 | H7 | 178.6° | 179.7° |
| CL1 | C8 | C7 | H6 | 2.6° | 0.1° |
| CL1 | C8 | C9 | H7 | 0.0° | 0.2° |
| H5 | C6 | C7 | H6 | 5.2° | 0.0° |
| H3 | C3 | C2 | H2 | 9.3° | 0.1° |
| H3 | C3 | C2 | H1 | 112.1° | 121.9° |
| H8 | C11 | C12 | H9 | 2.5° | 0.0° |
| H9 | C12 | C13 | H10 | 2.5° | 0.0° |
| H10 | C13 | C14 | H11 | 1.9° | 0.1° |
