DUI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C9 | doub | 1.21Å | 1.22Å | |
| C9 | N2 | sing | 1.34Å | 1.34Å | |
| C9 | C8 | sing | 1.51Å | 1.51Å | |
| N2 | C10 | sing | 1.34Å | 1.33Å | |
| C8 | C7 | sing | 1.53Å | 1.52Å | |
| O | C5 | doub | 1.21Å | 1.28Å | |
| C10 | O2 | doub | 1.21Å | 1.23Å | |
| C10 | C6 | sing | 1.51Å | 1.50Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C5 | N1 | sing | 1.35Å | 1.33Å | |
| C5 | C4 | sing | 1.48Å | 1.39Å | |
| C6 | N1 | sing | 1.47Å | 1.47Å | |
| N1 | C11 | sing | 1.34Å | 1.33Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| C4 | C12 | sing | 1.41Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.39Å | |
| C11 | O3 | doub | 1.22Å | 1.27Å | |
| C12 | C | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C | sing | 1.40Å | 1.39Å | Aromatic |
| C | N | sing | 1.39Å | 1.38Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| N2 | H9 | sing | 0.97Å | 1.00Å | |
| N | H10 | sing | 0.97Å | 1.00Å | |
| N | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C9 | N2 | 121.1° | 119.3° |
| O1 | C9 | C8 | 120.5° | 119.4° |
| N2 | C9 | C8 | 118.5° | 121.3° |
| C9 | N2 | C10 | 124.4° | 122.6° |
| C9 | N2 | H9 | 117.8° | 118.8° |
| C9 | C8 | C7 | 108.0° | 109.2° |
| C9 | C8 | H7 | 109.8° | 109.5° |
| C9 | C8 | H8 | 109.9° | 109.5° |
| N2 | C10 | O2 | 120.7° | 119.4° |
| N2 | C10 | C6 | 119.3° | 121.3° |
| C10 | N2 | H9 | 117.8° | 118.7° |
| C8 | C7 | C6 | 107.0° | 108.6° |
| C8 | C7 | H5 | 110.1° | 109.6° |
| C8 | C7 | H6 | 110.1° | 109.8° |
| C7 | C8 | H7 | 109.9° | 109.5° |
| C7 | C8 | H8 | 109.8° | 109.5° |
| O | C5 | N1 | 122.7° | 125.8° |
| O | C5 | C4 | 123.4° | 125.8° |
| O2 | C10 | C6 | 120.0° | 119.4° |
| C10 | C6 | C7 | 111.8° | 109.2° |
| C10 | C6 | N1 | 107.5° | 109.5° |
| C10 | C6 | H4 | 109.4° | 109.5° |
| C7 | C6 | N1 | 108.9° | 109.5° |
| C7 | C6 | H4 | 109.3° | 109.5° |
| C6 | C7 | H5 | 110.1° | 109.6° |
| C6 | C7 | H6 | 110.1° | 109.6° |
| N1 | C5 | C4 | 113.8° | 108.5° |
| C5 | N1 | C6 | 130.1° | 124.4° |
| C5 | N1 | C11 | 102.8° | 111.1° |
| C5 | C4 | C3 | 133.1° | 134.3° |
| C5 | C4 | C12 | 105.0° | 105.8° |
| C6 | N1 | C11 | 127.1° | 124.5° |
| N1 | C6 | H4 | 109.9° | 109.5° |
| N1 | C11 | C12 | 114.7° | 108.7° |
| N1 | C11 | O3 | 121.1° | 125.6° |
| C4 | C3 | C2 | 117.2° | 119.9° |
| C3 | C4 | C12 | 121.8° | 119.9° |
| C4 | C3 | H3 | 121.4° | 120.0° |
| C3 | C2 | C1 | 120.7° | 120.6° |
| C3 | C2 | H2 | 119.7° | 119.7° |
| C2 | C3 | H3 | 121.4° | 120.1° |
| C4 | C12 | C11 | 103.6° | 105.9° |
| C4 | C12 | C | 121.0° | 119.7° |
| C2 | C1 | C | 120.9° | 120.3° |
| C2 | C1 | H1 | 119.5° | 119.9° |
| C1 | C2 | H2 | 119.6° | 119.6° |
| C12 | C11 | O3 | 124.2° | 125.7° |
| C11 | C12 | C | 135.4° | 134.4° |
| C12 | C | C1 | 118.4° | 119.5° |
| C12 | C | N | 119.5° | 120.2° |
| C1 | C | N | 122.0° | 120.3° |
| C | C1 | H1 | 119.6° | 119.8° |
| C | N | H10 | 109.5° | 120.0° |
| C | N | H11 | 109.5° | 120.0° |
| H5 | C7 | H6 | 109.5° | 109.7° |
| H7 | C8 | H8 | 109.4° | 109.5° |
| H10 | N | H11 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C9 | N2 | C8 | 179.6° | 180.0° |
| O1 | C9 | N2 | C10 | 178.8° | 179.4° |
| O1 | C9 | C8 | C7 | 143.3° | 150.9° |
| O1 | C9 | C8 | H7 | 97.0° | 31.0° |
| O1 | C9 | C8 | H8 | 23.5° | 89.2° |
| O1 | C9 | N2 | H9 | 1.2° | 0.6° |
| C9 | N2 | C10 | H9 | 180.0° | 179.9° |
| N2 | C9 | C8 | C7 | 36.3° | 29.1° |
| C9 | N2 | C10 | O2 | 168.2° | 179.5° |
| C9 | N2 | C10 | C6 | 12.3° | 0.6° |
| N2 | C9 | C8 | H7 | 83.5° | 149.1° |
| N2 | C9 | C8 | H8 | 156.1° | 90.8° |
| C8 | C9 | N2 | C10 | 1.6° | 0.6° |
| C9 | C8 | C7 | H7 | 119.8° | 119.9° |
| C9 | C8 | C7 | H8 | 119.8° | 119.9° |
| C9 | C8 | C7 | C6 | 61.1° | 55.6° |
| C9 | C8 | C7 | H5 | 179.3° | 64.1° |
| C9 | C8 | C7 | H6 | 58.5° | 175.4° |
| C9 | C8 | H7 | H8 | 120.7° | 120.1° |
| C8 | C9 | N2 | H9 | 178.4° | 179.3° |
| N2 | C10 | O2 | C6 | 179.5° | 179.9° |
| N2 | C10 | C6 | C7 | 16.7° | 29.1° |
| N2 | C10 | C6 | N1 | 136.1° | 149.0° |
| N2 | C10 | C6 | H4 | 104.6° | 90.9° |
| C8 | C7 | C6 | C10 | 52.4° | 55.6° |
| C8 | C7 | C6 | H5 | 119.6° | 119.7° |
| C8 | C7 | C6 | H6 | 119.6° | 119.9° |
| C8 | C7 | C6 | N1 | 171.1° | 175.5° |
| C8 | C7 | C6 | H4 | 68.9° | 64.4° |
| C8 | C7 | H5 | H6 | 121.1° | 120.6° |
| C7 | C8 | H7 | H8 | 120.7° | 120.1° |
| O | C5 | N1 | C4 | 179.2° | 179.9° |
| O | C5 | N1 | C6 | 1.2° | 0.1° |
| O | C5 | N1 | C11 | 179.7° | 179.9° |
| O | C5 | C4 | C3 | 1.1° | 0.0° |
| O | C5 | C4 | C12 | 179.8° | 179.9° |
| O2 | C10 | C6 | C7 | 162.8° | 151.0° |
| O2 | C10 | C6 | N1 | 43.3° | 31.0° |
| O2 | C10 | C6 | H4 | 76.0° | 89.0° |
| O2 | C10 | N2 | H9 | 11.8° | 0.6° |
| C10 | C6 | C7 | N1 | 118.7° | 120.0° |
| C10 | C6 | C7 | H4 | 121.3° | 120.0° |
| C10 | C6 | N1 | C5 | 49.1° | 59.9° |
| C10 | C6 | N1 | H4 | 119.0° | 120.1° |
| C10 | C6 | N1 | C11 | 129.1° | 120.1° |
| C10 | C6 | C7 | H5 | 172.0° | 64.1° |
| C10 | C6 | C7 | H6 | 67.2° | 175.5° |
| C6 | C10 | N2 | H9 | 167.7° | 179.4° |
| C7 | C6 | N1 | C5 | 72.2° | 59.9° |
| C7 | C6 | N1 | H4 | 119.7° | 120.1° |
| C7 | C6 | N1 | C11 | 109.6° | 120.1° |
| C6 | C7 | H5 | H6 | 121.2° | 120.4° |
| C6 | C7 | C8 | H7 | 58.6° | 175.5° |
| C6 | C7 | C8 | H8 | 179.1° | 64.3° |
| C5 | N1 | C6 | C11 | 178.2° | 180.0° |
| N1 | C5 | C4 | C3 | 179.7° | 180.0° |
| N1 | C5 | C4 | C12 | 0.5° | 0.0° |
| C5 | N1 | C11 | C12 | 1.2° | 0.0° |
| C5 | N1 | C11 | O3 | 178.7° | 180.0° |
| C5 | N1 | C6 | H4 | 168.2° | 180.0° |
| C4 | C5 | N1 | C6 | 179.6° | 180.0° |
| C4 | C5 | N1 | C11 | 1.1° | 0.0° |
| C5 | C4 | C3 | C12 | 179.1° | 180.0° |
| C5 | C4 | C3 | C2 | 179.4° | 180.0° |
| C5 | C4 | C12 | C11 | 0.2° | 0.0° |
| C5 | C4 | C12 | C | 179.8° | 180.0° |
| C5 | C4 | C3 | H3 | 0.6° | 0.0° |
| C6 | N1 | C11 | C12 | 179.9° | 180.0° |
| C6 | N1 | C11 | O3 | 0.0° | 0.1° |
| N1 | C6 | C7 | H5 | 69.3° | 55.8° |
| N1 | C6 | C7 | H6 | 51.5° | 64.6° |
| N1 | C11 | C12 | C4 | 1.0° | 0.0° |
| N1 | C11 | C12 | O3 | 179.9° | 179.9° |
| N1 | C11 | C12 | C | 179.1° | 180.0° |
| C11 | N1 | C6 | H4 | 10.1° | 0.0° |
| C4 | C3 | C2 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C3 | C4 | C12 | C11 | 179.1° | 180.0° |
| C3 | C4 | C12 | C | 0.9° | 0.0° |
| C4 | C3 | C2 | H2 | 179.9° | 180.0° |
| C2 | C3 | C4 | C12 | 0.3° | 0.0° |
| C3 | C2 | C1 | H2 | 180.0° | 180.0° |
| C3 | C2 | C1 | C | 0.0° | 0.0° |
| C3 | C2 | C1 | H1 | 180.0° | 179.7° |
| C4 | C12 | C11 | C | 179.9° | 180.0° |
| C4 | C12 | C11 | O3 | 178.9° | 180.0° |
| C4 | C12 | C | C1 | 1.0° | 0.0° |
| C4 | C12 | C | N | 179.2° | 179.7° |
| C12 | C4 | C3 | H3 | 179.7° | 180.0° |
| C2 | C1 | C | C12 | 0.6° | 0.0° |
| C2 | C1 | C | H1 | 180.0° | 179.8° |
| C2 | C1 | C | N | 178.7° | 179.8° |
| C1 | C2 | C3 | H3 | 179.9° | 180.0° |
| C11 | C12 | C | C1 | 178.9° | 180.0° |
| C11 | C12 | C | N | 0.8° | 0.2° |
| O3 | C11 | C12 | C | 1.0° | 0.1° |
| C12 | C | C1 | N | 178.1° | 179.8° |
| C12 | C | C1 | H1 | 179.4° | 179.8° |
| C12 | C | N | H10 | 180.0° | 179.7° |
| C12 | C | N | H11 | 60.0° | 0.2° |
| C | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C | N | H10 | 1.9° | 0.0° |
| C1 | C | N | H11 | 118.1° | 180.0° |
| N | C | C1 | H1 | 1.3° | 0.0° |
| C | N | H10 | H11 | 120.0° | 179.9° |
| H1 | C1 | C2 | H2 | 0.0° | 0.3° |
| H2 | C2 | C3 | H3 | 0.1° | 0.0° |
| H4 | C6 | C7 | H5 | 50.7° | 175.9° |
| H4 | C6 | C7 | H6 | 171.5° | 55.5° |
| H5 | C7 | C8 | H7 | 61.0° | 55.8° |
| H5 | C7 | C8 | H8 | 59.5° | 176.0° |
| H6 | C7 | C8 | H7 | 178.3° | 64.7° |
| H6 | C7 | C8 | H8 | 61.3° | 55.5° |
