DQ4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N2 | C8 | sing | 1.39Å | 1.35Å | |
| C7 | C8 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C8 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| O | C | doub | 1.21Å | 1.27Å | |
| C6 | C | sing | 1.48Å | 1.47Å | |
| C6 | C11 | doub | 1.41Å | 1.45Å | Aromatic |
| C9 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C | N | sing | 1.35Å | 1.34Å | |
| C11 | C10 | sing | 1.39Å | 1.36Å | Aromatic |
| C11 | C12 | sing | 1.47Å | 1.48Å | |
| N | C1 | sing | 1.46Å | 1.46Å | |
| N | C12 | sing | 1.34Å | 1.33Å | |
| C1 | C5 | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C12 | O3 | doub | 1.22Å | 1.29Å | |
| O2 | C2 | doub | 1.21Å | 1.21Å | |
| C5 | C4 | sing | 1.54Å | 1.54Å | |
| C2 | N1 | sing | 1.34Å | 1.32Å | |
| C4 | C3 | sing | 1.51Å | 1.54Å | |
| N1 | C3 | sing | 1.34Å | 1.34Å | |
| C3 | O1 | doub | 1.21Å | 1.23Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C7 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H10 | sing | 0.97Å | 1.00Å | |
| N2 | H11 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C8 | C7 | 117.2° | 119.8° |
| N2 | C8 | C9 | 120.6° | 119.8° |
| C8 | N2 | H10 | 109.5° | 120.0° |
| C8 | N2 | H11 | 109.5° | 120.0° |
| C8 | C7 | C6 | 115.4° | 119.6° |
| C7 | C8 | C9 | 122.2° | 120.3° |
| C8 | C7 | H8 | 122.3° | 120.2° |
| C7 | C6 | C | 134.1° | 134.3° |
| C7 | C6 | C11 | 123.2° | 119.9° |
| C6 | C7 | H8 | 122.3° | 120.2° |
| C8 | C9 | C10 | 122.1° | 120.4° |
| C8 | C9 | H9 | 118.9° | 119.9° |
| O | C | C6 | 122.1° | 125.8° |
| O | C | N | 123.1° | 125.7° |
| C | C6 | C11 | 102.6° | 105.8° |
| C6 | C | N | 114.8° | 108.5° |
| C6 | C11 | C10 | 120.0° | 119.9° |
| C6 | C11 | C12 | 103.7° | 105.9° |
| C9 | C10 | C11 | 117.0° | 119.9° |
| C9 | C10 | H7 | 121.5° | 120.0° |
| C10 | C9 | H9 | 118.9° | 119.8° |
| C | N | C1 | 126.1° | 124.5° |
| C | N | C12 | 105.3° | 111.1° |
| C10 | C11 | C12 | 136.3° | 134.2° |
| C11 | C10 | H7 | 121.5° | 120.1° |
| C11 | C12 | N | 113.6° | 108.7° |
| C11 | C12 | O3 | 123.5° | 125.6° |
| C1 | N | C12 | 128.6° | 124.5° |
| N | C1 | C5 | 106.0° | 109.5° |
| N | C1 | C2 | 108.0° | 109.5° |
| N | C1 | H6 | 110.6° | 109.6° |
| N | C12 | O3 | 122.9° | 125.7° |
| C5 | C1 | C2 | 112.4° | 109.2° |
| C1 | C5 | C4 | 106.2° | 108.4° |
| C1 | C5 | H4 | 110.3° | 110.0° |
| C1 | C5 | H5 | 110.3° | 109.6° |
| C5 | C1 | H6 | 109.6° | 109.5° |
| C1 | C2 | O2 | 120.0° | 119.4° |
| C1 | C2 | N1 | 119.9° | 121.3° |
| C2 | C1 | H6 | 110.1° | 109.5° |
| O2 | C2 | N1 | 120.1° | 119.4° |
| C5 | C4 | C3 | 107.7° | 109.0° |
| C5 | C4 | H2 | 109.9° | 109.9° |
| C5 | C4 | H3 | 109.9° | 109.3° |
| C4 | C5 | H4 | 110.3° | 109.6° |
| C4 | C5 | H5 | 110.3° | 109.6° |
| C2 | N1 | C3 | 124.9° | 122.6° |
| C2 | N1 | H1 | 117.6° | 118.7° |
| C4 | C3 | N1 | 118.2° | 121.3° |
| C4 | C3 | O1 | 121.4° | 119.3° |
| C3 | C4 | H2 | 109.9° | 109.6° |
| C3 | C4 | H3 | 109.9° | 109.5° |
| N1 | C3 | O1 | 120.4° | 119.4° |
| C3 | N1 | H1 | 117.6° | 118.7° |
| H2 | C4 | H3 | 109.5° | 109.6° |
| H4 | C5 | H5 | 109.5° | 109.6° |
| H10 | N2 | H11 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C8 | C7 | C9 | 178.1° | 179.9° |
| N2 | C8 | C7 | C6 | 178.6° | 179.9° |
| N2 | C8 | C9 | C10 | 178.6° | 180.0° |
| N2 | C8 | C7 | H8 | 1.4° | 0.0° |
| N2 | C8 | C9 | H9 | 1.4° | 0.1° |
| C8 | N2 | H10 | H11 | 120.0° | 179.9° |
| C8 | C7 | C6 | H8 | 180.0° | 179.9° |
| C8 | C7 | C6 | C | 178.8° | 180.0° |
| C8 | C7 | C6 | C11 | 0.2° | 0.2° |
| C7 | C8 | C9 | C10 | 0.6° | 0.1° |
| C7 | C8 | C9 | H9 | 179.4° | 180.0° |
| C7 | C8 | N2 | H10 | 180.0° | 0.1° |
| C7 | C8 | N2 | H11 | 60.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.5° | 0.0° |
| C7 | C6 | C | O | 4.7° | 0.0° |
| C7 | C6 | C | C11 | 178.8° | 179.9° |
| C7 | C6 | C | N | 178.6° | 180.0° |
| C7 | C6 | C11 | C10 | 0.8° | 0.3° |
| C7 | C6 | C11 | C12 | 178.8° | 179.8° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 0.1° | 0.2° |
| C8 | C9 | C10 | H7 | 179.9° | 179.7° |
| C9 | C8 | C7 | H8 | 179.5° | 179.9° |
| C9 | C8 | N2 | H10 | 1.9° | 180.0° |
| C9 | C8 | N2 | H11 | 118.1° | 0.1° |
| O | C | C6 | N | 176.8° | 180.0° |
| O | C | C6 | C11 | 176.5° | 179.8° |
| O | C | N | C1 | 3.2° | 0.0° |
| O | C | N | C12 | 176.6° | 179.7° |
| C | C6 | C11 | C10 | 179.8° | 179.8° |
| C | C6 | C11 | C12 | 0.2° | 0.0° |
| C6 | C | N | C1 | 179.9° | 180.0° |
| C6 | C | N | C12 | 0.2° | 0.3° |
| C | C6 | C7 | H8 | 1.2° | 0.1° |
| C6 | C11 | C10 | C9 | 0.8° | 0.3° |
| C11 | C6 | C | N | 0.2° | 0.2° |
| C6 | C11 | C10 | C12 | 179.5° | 179.8° |
| C6 | C11 | C12 | N | 0.1° | 0.2° |
| C6 | C11 | C12 | O3 | 178.9° | 179.9° |
| C6 | C11 | C10 | H7 | 179.2° | 179.6° |
| C11 | C6 | C7 | H8 | 179.8° | 179.8° |
| C9 | C10 | C11 | H7 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 178.7° | 179.9° |
| C | N | C12 | C11 | 0.0° | 0.3° |
| C | N | C1 | C12 | 179.7° | 179.6° |
| C | N | C1 | C5 | 107.9° | 105.2° |
| C | N | C1 | C2 | 131.5° | 135.0° |
| C | N | C12 | O3 | 179.0° | 179.8° |
| C | N | C1 | H6 | 10.9° | 14.9° |
| C10 | C11 | C12 | N | 179.7° | 179.6° |
| C10 | C11 | C12 | O3 | 0.7° | 0.3° |
| C11 | C10 | C9 | H9 | 179.9° | 179.8° |
| C11 | C12 | N | C1 | 179.8° | 180.0° |
| C11 | C12 | N | O3 | 179.0° | 179.9° |
| C12 | C11 | C10 | H7 | 1.3° | 0.2° |
| N | C1 | C5 | C2 | 117.8° | 119.9° |
| N | C1 | C5 | H6 | 119.5° | 120.2° |
| N | C1 | C2 | H6 | 120.9° | 120.1° |
| C1 | N | C12 | O3 | 1.2° | 0.1° |
| N | C1 | C2 | O2 | 43.0° | 89.1° |
| N | C1 | C5 | C4 | 171.1° | 64.1° |
| N | C1 | C2 | N1 | 138.6° | 90.8° |
| N | C1 | C5 | H4 | 51.6° | 176.0° |
| N | C1 | C5 | H5 | 69.4° | 55.5° |
| C12 | N | C1 | C5 | 72.4° | 75.1° |
| C12 | N | C1 | C2 | 48.3° | 44.6° |
| C12 | N | C1 | H6 | 168.8° | 164.7° |
| C5 | C1 | C2 | H6 | 122.5° | 119.9° |
| C5 | C1 | C2 | O2 | 159.6° | 150.9° |
| C1 | C5 | C4 | H4 | 119.5° | 120.1° |
| C1 | C5 | C4 | H5 | 119.5° | 119.6° |
| C5 | C1 | C2 | N1 | 22.0° | 29.1° |
| C1 | C5 | C4 | C3 | 60.2° | 56.0° |
| C1 | C5 | C4 | H2 | 180.0° | 64.1° |
| C1 | C5 | C4 | H3 | 59.5° | 175.6° |
| C1 | C5 | H4 | H5 | 121.5° | 120.6° |
| C1 | C2 | O2 | N1 | 178.4° | 179.9° |
| C2 | C1 | C5 | C4 | 53.3° | 55.8° |
| C1 | C2 | N1 | C3 | 3.5° | 0.6° |
| C1 | C2 | N1 | H1 | 176.4° | 179.7° |
| C2 | C1 | C5 | H4 | 66.2° | 64.0° |
| C2 | C1 | C5 | H5 | 172.8° | 175.4° |
| O2 | C2 | N1 | C3 | 174.9° | 179.5° |
| O2 | C2 | N1 | H1 | 5.1° | 0.2° |
| O2 | C2 | C1 | H6 | 77.9° | 31.0° |
| C5 | C4 | C3 | H2 | 119.7° | 120.3° |
| C5 | C4 | C3 | H3 | 119.7° | 119.5° |
| C5 | C4 | C3 | N1 | 39.2° | 29.5° |
| C5 | C4 | C3 | O1 | 142.1° | 150.5° |
| C5 | C4 | H2 | H3 | 120.8° | 120.1° |
| C4 | C5 | H4 | H5 | 121.5° | 120.3° |
| C4 | C5 | C1 | H6 | 69.4° | 175.7° |
| C2 | N1 | C3 | C4 | 5.9° | 0.9° |
| C2 | N1 | C3 | H1 | 180.0° | 179.7° |
| C2 | N1 | C3 | O1 | 175.4° | 179.2° |
| N1 | C2 | C1 | H6 | 100.5° | 149.0° |
| C4 | C3 | N1 | O1 | 178.7° | 180.0° |
| C4 | C3 | N1 | H1 | 174.1° | 179.5° |
| C3 | C4 | H2 | H3 | 120.8° | 120.2° |
| C3 | C4 | C5 | H4 | 59.3° | 64.1° |
| C3 | C4 | C5 | H5 | 179.7° | 175.6° |
| N1 | C3 | C4 | H2 | 158.9° | 90.7° |
| N1 | C3 | C4 | H3 | 80.6° | 149.0° |
| O1 | C3 | N1 | H1 | 4.6° | 0.5° |
| O1 | C3 | C4 | H2 | 22.4° | 89.2° |
| O1 | C3 | C4 | H3 | 98.1° | 31.0° |
| H2 | C4 | C5 | H4 | 60.4° | 175.8° |
| H2 | C4 | C5 | H5 | 60.5° | 55.5° |
| H3 | C4 | C5 | H4 | 179.0° | 55.5° |
| H3 | C4 | C5 | H5 | 60.0° | 64.8° |
| H4 | C5 | C1 | H6 | 171.1° | 55.9° |
| H5 | C5 | C1 | H6 | 50.0° | 64.7° |
| H7 | C10 | C9 | H9 | 0.1° | 0.2° |
