DBQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C5 | doub | 1.22Å | 1.25Å | |
| C5 | N2 | sing | 1.36Å | 1.34Å | |
| C5 | C4 | sing | 1.47Å | 1.49Å | |
| N2 | C6 | sing | 1.45Å | 1.44Å | |
| N2 | HN2 | sing | 0.97Å | 1.02Å | |
| C6 | C7 | sing | 1.53Å | 1.52Å | |
| C6 | H61 | sing | 1.09Å | 1.12Å | |
| C6 | H62 | sing | 1.09Å | 1.12Å | |
| C7 | C8 | sing | 1.52Å | 1.51Å | |
| C7 | H71 | sing | 1.09Å | 1.12Å | |
| C7 | H72 | sing | 1.09Å | 1.11Å | |
| C4 | N1 | sing | 1.36Å | 1.35Å | Aromatic |
| C4 | C3 | doub | 1.41Å | 1.36Å | Aromatic |
| N1 | C1 | sing | 1.36Å | 1.28Å | Aromatic |
| N1 | HN1 | sing | 0.97Å | 1.02Å | |
| C1 | C2 | doub | 1.35Å | 1.51Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.40Å | 1.51Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.10Å | |
| C3 | C8 | sing | 1.46Å | 1.47Å | |
| C8 | C9 | doub | 1.38Å | 1.50Å | |
| C9 | N4 | sing | 1.37Å | 1.36Å | |
| C9 | C10 | sing | 1.48Å | 1.49Å | |
| N4 | C11 | doub | 1.31Å | 1.36Å | |
| C11 | N5 | sing | 1.38Å | 1.36Å | |
| C11 | N3 | sing | 1.37Å | 1.34Å | |
| N5 | HN51 | sing | 0.97Å | 1.02Å | |
| N5 | HN52 | sing | 0.97Å | 1.02Å | |
| N3 | C10 | sing | 1.35Å | 1.31Å | |
| N3 | HN3 | sing | 0.97Å | 1.02Å | |
| C10 | O2 | doub | 1.22Å | 1.25Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C5 | N2 | 117.5° | 121.3° |
| O1 | C5 | C4 | 117.9° | 121.2° |
| N2 | C5 | C4 | 124.5° | 117.6° |
| C5 | N2 | C6 | 126.6° | 120.9° |
| C5 | N2 | HN2 | 112.5° | 119.6° |
| C5 | C4 | N1 | 119.8° | 131.5° |
| C5 | C4 | C3 | 130.9° | 121.0° |
| C6 | N2 | HN2 | 120.8° | 119.6° |
| N2 | C6 | C7 | 112.0° | 113.3° |
| N2 | C6 | H61 | 111.3° | 108.7° |
| N2 | C6 | H62 | 111.3° | 108.7° |
| C7 | C6 | H61 | 111.3° | 108.7° |
| C7 | C6 | H62 | 111.3° | 108.7° |
| C6 | C7 | C8 | 106.7° | 109.2° |
| C6 | C7 | H71 | 113.2° | 109.5° |
| C6 | C7 | H72 | 113.2° | 109.5° |
| H61 | C6 | H62 | 99.1° | 108.6° |
| C8 | C7 | H71 | 113.3° | 109.5° |
| C8 | C7 | H72 | 113.3° | 109.5° |
| C7 | C8 | C3 | 117.4° | 116.9° |
| C7 | C8 | C9 | 121.3° | 121.6° |
| H71 | C7 | H72 | 97.2° | 109.6° |
| N1 | C4 | C3 | 109.3° | 107.6° |
| C4 | N1 | C1 | 111.4° | 108.8° |
| C4 | N1 | HN1 | 126.6° | 125.6° |
| C4 | C3 | C2 | 109.6° | 106.5° |
| C4 | C3 | C8 | 127.7° | 122.4° |
| C1 | N1 | HN1 | 122.0° | 125.6° |
| N1 | C1 | C2 | 112.0° | 109.4° |
| N1 | C1 | H1 | 117.2° | 125.3° |
| C2 | C1 | H1 | 130.9° | 125.3° |
| C1 | C2 | C3 | 97.7° | 107.6° |
| C1 | C2 | H2 | 131.2° | 126.3° |
| C3 | C2 | H2 | 131.2° | 126.2° |
| C2 | C3 | C8 | 122.6° | 131.0° |
| C3 | C8 | C9 | 121.3° | 121.6° |
| C8 | C9 | N4 | 130.2° | 127.1° |
| C8 | C9 | C10 | 127.0° | 127.1° |
| N4 | C9 | C10 | 102.8° | 105.8° |
| C9 | N4 | C11 | 105.5° | 109.2° |
| C9 | C10 | N3 | 112.9° | 105.4° |
| C9 | C10 | O2 | 127.3° | 127.3° |
| N4 | C11 | N5 | 123.6° | 124.4° |
| N4 | C11 | N3 | 117.0° | 111.2° |
| N5 | C11 | N3 | 119.4° | 124.4° |
| C11 | N5 | HN51 | 107.2° | 120.0° |
| C11 | N5 | HN52 | 123.6° | 120.0° |
| C11 | N3 | C10 | 101.8° | 108.3° |
| C11 | N3 | HN3 | 130.0° | 125.8° |
| HN51 | N5 | HN52 | 107.2° | 120.0° |
| C10 | N3 | HN3 | 128.2° | 125.8° |
| N3 | C10 | O2 | 119.8° | 127.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C5 | N2 | C4 | 176.5° | 180.0° |
| O1 | C5 | N2 | C6 | 167.4° | 164.8° |
| O1 | C5 | N2 | HN2 | 12.6° | 15.3° |
| O1 | C5 | C4 | N1 | 0.7° | 42.5° |
| O1 | C5 | C4 | C3 | 179.4° | 136.9° |
| C5 | N2 | C6 | HN2 | 180.0° | 179.9° |
| C5 | N2 | C6 | C7 | 55.7° | 84.3° |
| C5 | N2 | C6 | H61 | 179.1° | 154.7° |
| C5 | N2 | C6 | H62 | 69.6° | 36.6° |
| N2 | C5 | C4 | N1 | 175.9° | 137.5° |
| N2 | C5 | C4 | C3 | 2.9° | 43.1° |
| C4 | C5 | N2 | C6 | 9.1° | 15.2° |
| C4 | C5 | N2 | HN2 | 170.9° | 164.7° |
| C5 | C4 | N1 | C3 | 179.0° | 179.5° |
| C5 | C4 | N1 | C1 | 178.8° | 176.4° |
| C5 | C4 | N1 | HN1 | 1.2° | 3.6° |
| C5 | C4 | C3 | C2 | 179.3° | 176.3° |
| C5 | C4 | C3 | C8 | 3.9° | 5.9° |
| N2 | C6 | C7 | H61 | 125.3° | 121.0° |
| N2 | C6 | C7 | H62 | 125.3° | 121.0° |
| N2 | C6 | H61 | H62 | 117.2° | 118.1° |
| N2 | C6 | C7 | C8 | 88.9° | 44.2° |
| N2 | C6 | C7 | H71 | 36.4° | 75.6° |
| N2 | C6 | C7 | H72 | 145.8° | 164.1° |
| HN2 | N2 | C6 | C7 | 124.3° | 95.6° |
| HN2 | N2 | C6 | H61 | 1.0° | 25.4° |
| HN2 | N2 | C6 | H62 | 110.5° | 143.4° |
| C7 | C6 | H61 | H62 | 117.2° | 118.1° |
| C6 | C7 | C8 | H71 | 125.3° | 119.9° |
| C6 | C7 | C8 | H72 | 125.2° | 119.9° |
| C6 | C7 | H71 | H72 | 119.1° | 120.2° |
| C6 | C7 | C8 | C3 | 69.1° | 40.5° |
| C6 | C7 | C8 | C9 | 111.8° | 139.7° |
| H61 | C6 | C7 | C8 | 145.8° | 165.2° |
| H61 | C6 | C7 | H71 | 88.9° | 45.3° |
| H61 | C6 | C7 | H72 | 20.6° | 74.9° |
| H62 | C6 | C7 | C8 | 36.4° | 76.8° |
| H62 | C6 | C7 | H71 | 161.7° | 163.4° |
| H62 | C6 | C7 | H72 | 88.9° | 43.2° |
| C8 | C7 | H71 | H72 | 119.2° | 120.1° |
| C7 | C8 | C3 | C4 | 22.5° | 64.9° |
| C7 | C8 | C3 | C2 | 154.0° | 112.4° |
| C7 | C8 | C3 | C9 | 179.2° | 179.8° |
| C7 | C8 | C9 | N4 | 179.1° | 179.9° |
| C7 | C8 | C9 | C10 | 1.5° | 0.1° |
| H71 | C7 | C8 | C3 | 56.2° | 160.4° |
| H71 | C7 | C8 | C9 | 122.9° | 19.8° |
| H72 | C7 | C8 | C3 | 165.7° | 79.4° |
| H72 | C7 | C8 | C9 | 13.4° | 100.3° |
| C4 | N1 | C1 | HN1 | 180.0° | 180.0° |
| C4 | N1 | C1 | C2 | 0.8° | 1.7° |
| C4 | N1 | C1 | H1 | 179.2° | 178.3° |
| N1 | C4 | C3 | C2 | 0.4° | 3.3° |
| N1 | C4 | C3 | C8 | 177.3° | 174.6° |
| C3 | C4 | N1 | C1 | 0.2° | 3.1° |
| C3 | C4 | N1 | HN1 | 179.8° | 176.9° |
| C4 | C3 | C2 | C1 | 0.8° | 2.2° |
| C4 | C3 | C2 | C8 | 177.0° | 177.6° |
| C4 | C3 | C2 | H2 | 179.2° | 177.9° |
| C4 | C3 | C8 | C9 | 158.3° | 115.3° |
| N1 | C1 | C2 | H1 | 180.0° | 180.0° |
| N1 | C1 | C2 | C3 | 0.9° | 0.4° |
| N1 | C1 | C2 | H2 | 179.1° | 179.8° |
| HN1 | N1 | C1 | C2 | 179.2° | 178.3° |
| HN1 | N1 | C1 | H1 | 0.7° | 1.7° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C8 | 177.8° | 175.4° |
| H1 | C1 | C2 | C3 | 179.1° | 179.7° |
| H1 | C1 | C2 | H2 | 0.9° | 0.2° |
| C2 | C3 | C8 | C9 | 25.2° | 67.4° |
| H2 | C2 | C3 | C8 | 2.2° | 4.5° |
| C3 | C8 | C9 | N4 | 0.0° | 0.2° |
| C3 | C8 | C9 | C10 | 177.6° | 179.7° |
| C8 | C9 | N4 | C10 | 178.1° | 179.9° |
| C8 | C9 | N4 | C11 | 179.9° | 179.9° |
| C8 | C9 | C10 | N3 | 179.2° | 179.8° |
| C8 | C9 | C10 | O2 | 1.2° | 0.2° |
| C9 | N4 | C11 | N5 | 179.7° | 180.0° |
| C9 | N4 | C11 | N3 | 2.4° | 0.2° |
| N4 | C9 | C10 | N3 | 1.0° | 0.3° |
| N4 | C9 | C10 | O2 | 179.4° | 180.0° |
| C10 | C9 | N4 | C11 | 1.8° | 0.0° |
| C9 | C10 | N3 | C11 | 0.3° | 0.5° |
| C9 | C10 | N3 | O2 | 179.7° | 179.6° |
| C9 | C10 | N3 | HN3 | 179.7° | 180.0° |
| N4 | C11 | N5 | N3 | 177.9° | 179.7° |
| N4 | C11 | N5 | HN51 | 54.7° | 0.1° |
| N4 | C11 | N5 | HN52 | 180.0° | 179.7° |
| N4 | C11 | N3 | C10 | 1.7° | 0.5° |
| N4 | C11 | N3 | HN3 | 178.3° | 180.0° |
| C11 | N5 | HN51 | HN52 | 134.6° | 179.6° |
| N5 | C11 | N3 | C10 | 179.7° | 179.8° |
| N5 | C11 | N3 | HN3 | 0.3° | 0.3° |
| N3 | C11 | N5 | HN51 | 127.4° | 179.8° |
| N3 | C11 | N5 | HN52 | 2.1° | 0.6° |
| C11 | N3 | C10 | HN3 | 180.0° | 179.6° |
| C11 | N3 | C10 | O2 | 179.3° | 179.9° |
| HN3 | N3 | C10 | O2 | 0.7° | 0.3° |
