D59
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | N2 | sing | 1.22Å | 1.23Å | |
| C14 | C9 | sing | 1.51Å | 1.51Å | |
| O2 | N2 | doub | 1.22Å | 1.23Å | |
| N2 | C10 | sing | 1.48Å | 1.37Å | |
| C9 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.40Å | 1.38Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.48Å | 1.46Å | |
| C8 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | O1 | doub | 1.22Å | 1.23Å | |
| C7 | N1 | sing | 1.35Å | 1.33Å | |
| N1 | C3 | sing | 1.40Å | 1.41Å | |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.37Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | CL1 | sing | 1.74Å | 1.78Å | |
| C1 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | CL2 | sing | 1.74Å | 1.75Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| N1 | H4 | sing | 0.97Å | 1.00Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | N2 | O2 | 123.1° | 120.0° |
| O3 | N2 | C10 | 118.0° | 119.9° |
| C14 | C9 | C10 | 124.9° | 120.1° |
| C14 | C9 | C8 | 119.5° | 120.0° |
| C9 | C14 | H5 | 109.5° | 109.5° |
| C9 | C14 | H6 | 109.5° | 109.5° |
| C9 | C14 | H7 | 109.5° | 109.4° |
| O2 | N2 | C10 | 118.6° | 120.0° |
| N2 | C10 | C9 | 124.9° | 120.0° |
| N2 | C10 | C11 | 112.5° | 119.9° |
| C10 | C9 | C8 | 115.5° | 119.8° |
| C9 | C10 | C11 | 122.5° | 120.1° |
| C9 | C8 | C7 | 131.9° | 120.1° |
| C9 | C8 | C13 | 121.5° | 119.7° |
| C10 | C11 | C12 | 122.1° | 120.3° |
| C10 | C11 | H10 | 119.0° | 119.9° |
| C7 | C8 | C13 | 105.1° | 120.1° |
| C8 | C7 | O1 | 114.2° | 120.0° |
| C8 | C7 | N1 | 117.9° | 120.0° |
| C8 | C13 | C12 | 123.1° | 119.8° |
| C8 | C13 | H8 | 118.5° | 120.1° |
| C11 | C12 | C13 | 114.9° | 120.1° |
| C11 | C12 | H9 | 122.6° | 119.9° |
| C12 | C11 | H10 | 118.9° | 119.8° |
| O1 | C7 | N1 | 126.2° | 120.0° |
| C7 | N1 | C3 | 123.6° | 120.0° |
| C7 | N1 | H4 | 118.2° | 120.0° |
| N1 | C3 | C2 | 124.8° | 120.1° |
| N1 | C3 | C4 | 117.9° | 120.0° |
| C3 | N1 | H4 | 118.2° | 120.0° |
| C12 | C13 | H8 | 118.5° | 120.1° |
| C13 | C12 | H9 | 122.6° | 119.9° |
| C2 | C3 | C4 | 117.3° | 119.9° |
| C3 | C2 | C1 | 120.5° | 120.0° |
| C3 | C2 | H1 | 119.8° | 120.0° |
| C3 | C4 | C5 | 120.5° | 120.0° |
| C3 | C4 | H3 | 119.7° | 120.0° |
| C2 | C1 | CL1 | 120.9° | 120.0° |
| C2 | C1 | C6 | 122.4° | 120.1° |
| C1 | C2 | H1 | 119.8° | 120.0° |
| C4 | C5 | C6 | 123.8° | 120.0° |
| C4 | C5 | CL2 | 118.0° | 120.0° |
| C5 | C4 | H3 | 119.7° | 120.0° |
| CL1 | C1 | C6 | 116.7° | 119.9° |
| C1 | C6 | C5 | 115.5° | 120.1° |
| C1 | C6 | H2 | 122.3° | 120.0° |
| C6 | C5 | CL2 | 118.3° | 120.0° |
| C5 | C6 | H2 | 122.3° | 119.9° |
| H5 | C14 | H6 | 109.5° | 109.5° |
| H5 | C14 | H7 | 109.4° | 109.4° |
| H6 | C14 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | N2 | O2 | C10 | 174.0° | 180.0° |
| O3 | N2 | C10 | C9 | 48.6° | 7.1° |
| O3 | N2 | C10 | C11 | 127.9° | 172.9° |
| C14 | C9 | C10 | N2 | 3.1° | 0.1° |
| C14 | C9 | C10 | C8 | 175.7° | 180.0° |
| C14 | C9 | C10 | C11 | 179.3° | 180.0° |
| C14 | C9 | C8 | C7 | 12.1° | 0.0° |
| C14 | C9 | C8 | C13 | 176.0° | 179.7° |
| C9 | C14 | H5 | H6 | 120.0° | 120.0° |
| C9 | C14 | H5 | H7 | 120.0° | 119.9° |
| C9 | C14 | H6 | H7 | 120.0° | 120.0° |
| O2 | N2 | C10 | C9 | 137.2° | 172.9° |
| O2 | N2 | C10 | C11 | 46.4° | 7.1° |
| N2 | C10 | C9 | C11 | 176.1° | 180.0° |
| N2 | C10 | C9 | C8 | 178.9° | 180.0° |
| N2 | C10 | C11 | C12 | 177.6° | 179.7° |
| N2 | C10 | C11 | H10 | 2.4° | 0.0° |
| C10 | C9 | C8 | C7 | 171.9° | 179.9° |
| C10 | C9 | C8 | C13 | 8.1° | 0.3° |
| C9 | C10 | C11 | C12 | 1.1° | 0.3° |
| C10 | C9 | C14 | H5 | 92.4° | 88.4° |
| C10 | C9 | C14 | H6 | 147.6° | 151.5° |
| C10 | C9 | C14 | H7 | 27.5° | 31.5° |
| C9 | C10 | C11 | H10 | 179.0° | 180.0° |
| C8 | C9 | C10 | C11 | 5.0° | 0.0° |
| C9 | C8 | C7 | C13 | 165.8° | 179.7° |
| C9 | C8 | C7 | O1 | 56.1° | 6.8° |
| C9 | C8 | C7 | N1 | 137.4° | 173.3° |
| C9 | C8 | C13 | C12 | 7.6° | 0.3° |
| C8 | C9 | C14 | H5 | 92.0° | 91.6° |
| C8 | C9 | C14 | H6 | 28.0° | 28.4° |
| C8 | C9 | C14 | H7 | 148.0° | 148.4° |
| C9 | C8 | C13 | H8 | 172.4° | 179.7° |
| C10 | C11 | C12 | H10 | 180.0° | 179.7° |
| C10 | C11 | C12 | C13 | 0.0° | 0.3° |
| C10 | C11 | C12 | H9 | 180.0° | 179.8° |
| C8 | C7 | O1 | N1 | 165.2° | 179.9° |
| C8 | C7 | N1 | C3 | 172.6° | 175.0° |
| C7 | C8 | C13 | C12 | 175.3° | 179.9° |
| C8 | C7 | N1 | H4 | 7.3° | 5.1° |
| C7 | C8 | C13 | H8 | 4.7° | 0.0° |
| C8 | C13 | C12 | C11 | 3.2° | 0.0° |
| C13 | C8 | C7 | O1 | 109.7° | 173.6° |
| C13 | C8 | C7 | N1 | 56.8° | 6.3° |
| C8 | C13 | C12 | H8 | 180.0° | 180.0° |
| C8 | C13 | C12 | H9 | 176.8° | 179.9° |
| C11 | C12 | C13 | H9 | 180.0° | 179.9° |
| C11 | C12 | C13 | H8 | 176.8° | 180.0° |
| O1 | C7 | N1 | C3 | 7.9° | 4.9° |
| O1 | C7 | N1 | H4 | 172.0° | 175.1° |
| C7 | N1 | C3 | H4 | 180.0° | 180.0° |
| C7 | N1 | C3 | C2 | 5.1° | 37.6° |
| C7 | N1 | C3 | C4 | 176.3° | 142.4° |
| N1 | C3 | C2 | C4 | 178.6° | 180.0° |
| N1 | C3 | C2 | C1 | 179.8° | 180.0° |
| N1 | C3 | C4 | C5 | 178.7° | 179.8° |
| N1 | C3 | C2 | H1 | 0.2° | 0.0° |
| N1 | C3 | C4 | H3 | 1.3° | 0.0° |
| C13 | C12 | C11 | H10 | 180.0° | 180.0° |
| C3 | C2 | C1 | H1 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.0° | 0.2° |
| C3 | C2 | C1 | CL1 | 179.7° | 180.0° |
| C3 | C2 | C1 | C6 | 0.4° | 0.3° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | N1 | H4 | 174.9° | 142.4° |
| C4 | C3 | C2 | C1 | 1.1° | 0.0° |
| C3 | C4 | C5 | H3 | 180.0° | 179.8° |
| C3 | C4 | C5 | C6 | 2.1° | 0.2° |
| C3 | C4 | C5 | CL2 | 178.6° | 179.8° |
| C4 | C3 | C2 | H1 | 178.9° | 180.0° |
| C4 | C3 | N1 | H4 | 3.8° | 37.6° |
| C2 | C1 | CL1 | C6 | 180.0° | 179.7° |
| C2 | C1 | C6 | C5 | 1.5° | 0.3° |
| C2 | C1 | C6 | H2 | 178.4° | 179.7° |
| C4 | C5 | C6 | C1 | 2.8° | 0.0° |
| C4 | C5 | C6 | CL2 | 179.3° | 180.0° |
| C4 | C5 | C6 | H2 | 177.2° | 180.0° |
| CL1 | C1 | C6 | C5 | 178.4° | 180.0° |
| CL1 | C1 | C2 | H1 | 0.3° | 0.0° |
| CL1 | C1 | C6 | H2 | 1.6° | 0.0° |
| C1 | C6 | C5 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | CL2 | 177.9° | 180.0° |
| C6 | C1 | C2 | H1 | 179.7° | 179.7° |
| C6 | C5 | C4 | H3 | 177.9° | 180.0° |
| CL2 | C5 | C6 | H2 | 2.1° | 0.0° |
| CL2 | C5 | C4 | H3 | 1.4° | 0.0° |
| H5 | C14 | H6 | H7 | 120.0° | 120.0° |
| H8 | C13 | C12 | H9 | 3.2° | 0.1° |
| H9 | C12 | C11 | H10 | 0.0° | 0.1° |
