DQ2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N10 | N9 | doub | 1.12Å | 1.13Å | |
| N9 | N8 | doub | 1.12Å | 1.12Å | |
| N4 | C8 | sing | 1.39Å | 1.34Å | |
| N8 | C13 | sing | 1.46Å | 1.47Å | |
| N3 | C7 | sing | 1.36Å | 1.34Å | Aromatic |
| N3 | C6 | doub | 1.31Å | 1.33Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.35Å | Aromatic |
| C8 | N5 | sing | 1.33Å | 1.33Å | Aromatic |
| C7 | C10 | sing | 1.40Å | 1.35Å | Aromatic |
| S1 | C6 | sing | 1.76Å | 1.78Å | |
| S1 | C5 | sing | 1.81Å | 1.83Å | |
| N5 | C9 | doub | 1.32Å | 1.38Å | Aromatic |
| C6 | N7 | sing | 1.37Å | 1.32Å | Aromatic |
| O2 | C11 | sing | 1.44Å | 1.44Å | |
| O2 | C12 | sing | 1.44Å | 1.46Å | |
| C10 | N7 | sing | 1.38Å | 1.33Å | Aromatic |
| C10 | N6 | doub | 1.33Å | 1.34Å | Aromatic |
| N7 | C11 | sing | 1.47Å | 1.49Å | |
| C9 | N6 | sing | 1.32Å | 1.37Å | Aromatic |
| O1 | C3 | doub | 1.21Å | 1.23Å | |
| C11 | C15 | sing | 1.55Å | 1.52Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C12 | C14 | sing | 1.54Å | 1.53Å | |
| C4 | C5 | sing | 1.53Å | 1.52Å | |
| C4 | C3 | sing | 1.51Å | 1.53Å | |
| C3 | N2 | sing | 1.35Å | 1.34Å | |
| N1 | C1 | sing | 1.47Å | 1.47Å | |
| C15 | C14 | sing | 1.55Å | 1.48Å | |
| C15 | O4 | sing | 1.43Å | 1.44Å | |
| C14 | O3 | sing | 1.43Å | 1.43Å | |
| N2 | C2 | sing | 1.46Å | 1.47Å | |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C2 | H1 | sing | 1.09Å | 1.10Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C4 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C1 | H10 | sing | 1.09Å | 1.10Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C15 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| N1 | H16 | sing | 1.01Å | 1.00Å | |
| N1 | H17 | sing | 1.01Å | 1.00Å | |
| N10 | H19 | sing | 0.97Å | 1.00Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| N4 | H21 | sing | 0.97Å | 1.00Å | |
| N4 | H22 | sing | 0.97Å | 1.00Å | |
| O3 | H23 | sing | 0.97Å | 0.95Å | |
| O4 | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N10 | N9 | N8 | 179.6° | 180.0° |
| N9 | N10 | H19 | 112.0° | 120.0° |
| N9 | N8 | C13 | 116.6° | 120.0° |
| N4 | C8 | C7 | 119.9° | 120.8° |
| N4 | C8 | N5 | 119.0° | 120.7° |
| C8 | N4 | H21 | 109.5° | 120.0° |
| C8 | N4 | H22 | 109.5° | 120.0° |
| N8 | C13 | C12 | 107.6° | 109.4° |
| N8 | C13 | H12 | 110.0° | 109.5° |
| N8 | C13 | H13 | 109.9° | 109.5° |
| C7 | N3 | C6 | 107.2° | 109.4° |
| N3 | C7 | C8 | 134.0° | 134.5° |
| N3 | C7 | C10 | 106.9° | 107.3° |
| N3 | C6 | S1 | 125.6° | 125.2° |
| N3 | C6 | N7 | 110.0° | 109.7° |
| C7 | C8 | N5 | 121.2° | 118.5° |
| C8 | C7 | C10 | 119.1° | 118.2° |
| C8 | N5 | C9 | 120.0° | 121.1° |
| C7 | C10 | N7 | 109.4° | 106.2° |
| C7 | C10 | N6 | 121.7° | 119.1° |
| C6 | S1 | C5 | 101.7° | 100.0° |
| S1 | C6 | N7 | 124.4° | 125.2° |
| S1 | C5 | C4 | 114.1° | 109.5° |
| S1 | C5 | H5 | 108.3° | 109.5° |
| S1 | C5 | H6 | 108.3° | 109.4° |
| N5 | C9 | N6 | 118.7° | 122.5° |
| N5 | C9 | H15 | 120.7° | 118.7° |
| C6 | N7 | C10 | 106.5° | 107.4° |
| C6 | N7 | C11 | 132.7° | 126.3° |
| C11 | O2 | C12 | 104.2° | 106.9° |
| O2 | C11 | N7 | 115.0° | 110.7° |
| O2 | C11 | C15 | 102.0° | 103.5° |
| O2 | C11 | H7 | 109.7° | 110.6° |
| O2 | C12 | C13 | 103.9° | 110.0° |
| O2 | C12 | C14 | 106.0° | 107.3° |
| O2 | C12 | H8 | 112.5° | 109.8° |
| N7 | C10 | N6 | 128.8° | 134.7° |
| C10 | N7 | C11 | 120.8° | 126.3° |
| C10 | N6 | C9 | 119.4° | 120.6° |
| N7 | C11 | C15 | 112.2° | 110.6° |
| N7 | C11 | H7 | 109.0° | 110.5° |
| N6 | C9 | H15 | 120.6° | 118.8° |
| O1 | C3 | C4 | 121.2° | 120.0° |
| O1 | C3 | N2 | 124.1° | 120.0° |
| C11 | C15 | C14 | 96.2° | 102.1° |
| C11 | C15 | O4 | 110.9° | 110.9° |
| C15 | C11 | H7 | 108.6° | 110.7° |
| C11 | C15 | H14 | 112.3° | 110.9° |
| C13 | C12 | C14 | 111.1° | 109.9° |
| C13 | C12 | H8 | 111.5° | 109.9° |
| C12 | C13 | H12 | 109.9° | 109.4° |
| C12 | C13 | H13 | 109.9° | 109.5° |
| C12 | C14 | C15 | 99.0° | 104.2° |
| C12 | C14 | O3 | 110.1° | 110.5° |
| C14 | C12 | H8 | 111.4° | 109.9° |
| C12 | C14 | H9 | 112.4° | 110.5° |
| C5 | C4 | C3 | 110.7° | 109.5° |
| C5 | C4 | H3 | 109.1° | 109.5° |
| C5 | C4 | H4 | 109.2° | 109.4° |
| C4 | C5 | H5 | 108.3° | 109.5° |
| C4 | C5 | H6 | 108.3° | 109.4° |
| C4 | C3 | N2 | 114.6° | 120.0° |
| C3 | C4 | H3 | 109.2° | 109.5° |
| C3 | C4 | H4 | 109.2° | 109.5° |
| C3 | N2 | C2 | 122.3° | 120.0° |
| C3 | N2 | H20 | 118.9° | 120.0° |
| N1 | C1 | C2 | 111.4° | 109.5° |
| N1 | C1 | H10 | 109.0° | 109.4° |
| N1 | C1 | H11 | 109.0° | 109.5° |
| C1 | N1 | H16 | 109.5° | 111.1° |
| C1 | N1 | H17 | 109.4° | 111.0° |
| C14 | C15 | O4 | 109.4° | 110.9° |
| C15 | C14 | O3 | 107.0° | 110.5° |
| C15 | C14 | H9 | 113.1° | 110.6° |
| C14 | C15 | H14 | 113.0° | 110.9° |
| O4 | C15 | H14 | 113.7° | 110.8° |
| C15 | O4 | H24 | 109.5° | 114.0° |
| O3 | C14 | H9 | 114.1° | 110.5° |
| C14 | O3 | H23 | 109.5° | 114.0° |
| N2 | C2 | C1 | 109.2° | 109.5° |
| N2 | C2 | H1 | 109.6° | 109.4° |
| N2 | C2 | H2 | 109.5° | 109.5° |
| C2 | N2 | H20 | 118.9° | 120.0° |
| C1 | C2 | H1 | 109.5° | 109.5° |
| C1 | C2 | H2 | 109.5° | 109.5° |
| C2 | C1 | H10 | 109.0° | 109.4° |
| C2 | C1 | H11 | 109.0° | 109.5° |
| H1 | C2 | H2 | 109.5° | 109.4° |
| H3 | C4 | H4 | 109.5° | 109.4° |
| H5 | C5 | H6 | 109.5° | 109.4° |
| H10 | C1 | H11 | 109.5° | 109.5° |
| H12 | C13 | H13 | 109.5° | 109.5° |
| H16 | N1 | H17 | 109.5° | 111.0° |
| H21 | N4 | H22 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N10 | N9 | N8 | C13 | 134.3° | 164.0° |
| N9 | N8 | C13 | C12 | 124.1° | 120.0° |
| N9 | N8 | C13 | H12 | 4.4° | 120.0° |
| N9 | N8 | C13 | H13 | 116.2° | 0.1° |
| N8 | N9 | N10 | H19 | 0.0° | 74.1° |
| N4 | C8 | C7 | N3 | 0.2° | 0.0° |
| N4 | C8 | C7 | N5 | 179.1° | 180.0° |
| N4 | C8 | C7 | C10 | 179.2° | 180.0° |
| N4 | C8 | N5 | C9 | 179.9° | 180.0° |
| C8 | N4 | H21 | H22 | 120.0° | 179.9° |
| N8 | C13 | C12 | O2 | 72.7° | 67.1° |
| N8 | C13 | C12 | H12 | 119.7° | 120.0° |
| N8 | C13 | C12 | H13 | 119.7° | 120.0° |
| N8 | C13 | C12 | C14 | 173.8° | 175.0° |
| N8 | C13 | C12 | H8 | 48.8° | 53.9° |
| N8 | C13 | H12 | H13 | 120.9° | 120.0° |
| N3 | C7 | C8 | C10 | 178.9° | 180.0° |
| N3 | C7 | C8 | N5 | 178.8° | 180.0° |
| C7 | N3 | C6 | S1 | 179.8° | 179.7° |
| C7 | N3 | C6 | N7 | 0.2° | 0.0° |
| N3 | C7 | C10 | N7 | 0.7° | 0.0° |
| N3 | C7 | C10 | N6 | 179.8° | 179.9° |
| C6 | N3 | C7 | C8 | 179.3° | 180.0° |
| C6 | N3 | C7 | C10 | 0.3° | 0.0° |
| N3 | C6 | S1 | N7 | 179.5° | 179.6° |
| N3 | C6 | S1 | C5 | 79.6° | 0.4° |
| N3 | C6 | N7 | C10 | 0.7° | 0.0° |
| N3 | C6 | N7 | C11 | 179.2° | 180.0° |
| C7 | C8 | N5 | C9 | 0.8° | 0.0° |
| C8 | C7 | C10 | N7 | 179.9° | 180.0° |
| C8 | C7 | C10 | N6 | 0.6° | 0.0° |
| C7 | C8 | N4 | H21 | 179.1° | 0.1° |
| C7 | C8 | N4 | H22 | 60.9° | 180.0° |
| N5 | C8 | C7 | C10 | 0.1° | 0.0° |
| C8 | N5 | C9 | N6 | 0.9° | 0.0° |
| C8 | N5 | C9 | H15 | 179.1° | 180.0° |
| N5 | C8 | N4 | H21 | 0.0° | 180.0° |
| N5 | C8 | N4 | H22 | 120.0° | 0.0° |
| C7 | C10 | N7 | C6 | 0.9° | 0.0° |
| C7 | C10 | N7 | N6 | 179.5° | 179.9° |
| C7 | C10 | N7 | C11 | 179.6° | 180.0° |
| C7 | C10 | N6 | C9 | 0.4° | 0.0° |
| S1 | C6 | N7 | C10 | 179.8° | 179.7° |
| S1 | C6 | N7 | C11 | 1.3° | 0.3° |
| C6 | S1 | C5 | C4 | 158.1° | 180.0° |
| C6 | S1 | C5 | H5 | 81.2° | 59.9° |
| C6 | S1 | C5 | H6 | 37.5° | 60.0° |
| C5 | S1 | C6 | N7 | 100.9° | 180.0° |
| S1 | C5 | C4 | H5 | 120.7° | 120.1° |
| S1 | C5 | C4 | H6 | 120.7° | 120.0° |
| S1 | C5 | C4 | C3 | 74.0° | 180.0° |
| S1 | C5 | C4 | H3 | 165.8° | 59.9° |
| S1 | C5 | C4 | H4 | 46.2° | 60.0° |
| S1 | C5 | H5 | H6 | 117.9° | 120.0° |
| N5 | C9 | N6 | C10 | 0.3° | 0.0° |
| N5 | C9 | N6 | H15 | 180.0° | 180.0° |
| C6 | N7 | C11 | O2 | 51.8° | 39.2° |
| C6 | N7 | C10 | C11 | 178.7° | 179.9° |
| C6 | N7 | C10 | N6 | 179.7° | 179.9° |
| C6 | N7 | C11 | C15 | 64.2° | 75.0° |
| C6 | N7 | C11 | H7 | 175.5° | 162.1° |
| O2 | C11 | N7 | C10 | 129.9° | 140.9° |
| O2 | C11 | N7 | C15 | 116.1° | 114.2° |
| O2 | C11 | N7 | H7 | 123.7° | 122.9° |
| O2 | C11 | C15 | H7 | 115.8° | 118.5° |
| C11 | O2 | C12 | C13 | 119.5° | 146.0° |
| C11 | O2 | C12 | C14 | 2.4° | 26.5° |
| O2 | C11 | C15 | C14 | 54.9° | 37.0° |
| O2 | C11 | C15 | O4 | 168.4° | 155.2° |
| C11 | O2 | C12 | H8 | 119.7° | 92.9° |
| O2 | C11 | C15 | H14 | 63.1° | 81.2° |
| C12 | O2 | C11 | N7 | 156.8° | 158.6° |
| C12 | O2 | C11 | C15 | 35.1° | 40.0° |
| O2 | C12 | C13 | C14 | 113.6° | 117.9° |
| O2 | C12 | C13 | H8 | 121.5° | 121.0° |
| O2 | C12 | C14 | H8 | 122.7° | 119.4° |
| O2 | C12 | C14 | C15 | 31.8° | 2.0° |
| O2 | C12 | C14 | O3 | 80.1° | 120.7° |
| C12 | O2 | C11 | H7 | 79.9° | 78.5° |
| O2 | C12 | C14 | H9 | 151.5° | 116.8° |
| O2 | C12 | C13 | H12 | 47.0° | 52.9° |
| O2 | C12 | C13 | H13 | 167.6° | 172.9° |
| N7 | C10 | N6 | C9 | 179.9° | 180.0° |
| C10 | N7 | C11 | C15 | 114.1° | 105.0° |
| C10 | N7 | C11 | H7 | 6.2° | 18.0° |
| N6 | C10 | N7 | C11 | 1.0° | 0.1° |
| C10 | N6 | C9 | H15 | 179.7° | 180.0° |
| N7 | C11 | C15 | H7 | 120.5° | 122.9° |
| N7 | C11 | C15 | C14 | 178.6° | 155.7° |
| N7 | C11 | C15 | O4 | 67.9° | 86.1° |
| N7 | C11 | C15 | H14 | 60.6° | 37.4° |
| O1 | C3 | C4 | C5 | 61.3° | 0.0° |
| O1 | C3 | C4 | N2 | 178.6° | 180.0° |
| O1 | C3 | N2 | C2 | 0.1° | 0.0° |
| O1 | C3 | C4 | H3 | 178.5° | 120.0° |
| O1 | C3 | C4 | H4 | 58.9° | 120.0° |
| O1 | C3 | N2 | H20 | 179.9° | 180.0° |
| C11 | C15 | C14 | C12 | 50.7° | 20.9° |
| C11 | C15 | C14 | O4 | 114.7° | 118.2° |
| C11 | C15 | C14 | H14 | 117.5° | 118.2° |
| C11 | C15 | O4 | H14 | 127.7° | 123.6° |
| C11 | C15 | C14 | O3 | 63.7° | 97.8° |
| C11 | C15 | C14 | H9 | 169.8° | 139.6° |
| C11 | C15 | O4 | H24 | 180.0° | 180.0° |
| C13 | C12 | C14 | H8 | 125.0° | 121.0° |
| C13 | C12 | C14 | C15 | 80.4° | 121.6° |
| C13 | C12 | C14 | O3 | 167.6° | 119.7° |
| C13 | C12 | C14 | H9 | 39.2° | 2.8° |
| C12 | C13 | H12 | H13 | 120.9° | 120.0° |
| C12 | C14 | C15 | O3 | 114.4° | 118.7° |
| C12 | C14 | C15 | H9 | 119.1° | 118.7° |
| C12 | C14 | C15 | O4 | 165.4° | 139.1° |
| C12 | C14 | O3 | H9 | 127.4° | 122.5° |
| C14 | C12 | C13 | H12 | 66.5° | 65.0° |
| C14 | C12 | C13 | H13 | 54.1° | 55.0° |
| C12 | C14 | C15 | H14 | 66.8° | 97.3° |
| C12 | C14 | O3 | H23 | 180.0° | 61.4° |
| C5 | C4 | C3 | H3 | 120.2° | 120.0° |
| C5 | C4 | C3 | H4 | 120.2° | 120.0° |
| C5 | C4 | C3 | N2 | 120.1° | 180.0° |
| C5 | C4 | H3 | H4 | 119.4° | 119.9° |
| C4 | C5 | H5 | H6 | 117.9° | 120.0° |
| C4 | C3 | N2 | C2 | 178.6° | 180.0° |
| C3 | C4 | H3 | H4 | 119.5° | 120.0° |
| C3 | C4 | C5 | H5 | 46.7° | 59.9° |
| C3 | C4 | C5 | H6 | 165.3° | 60.0° |
| C4 | C3 | N2 | H20 | 1.4° | 0.0° |
| C3 | N2 | C2 | H20 | 180.0° | 180.0° |
| C3 | N2 | C2 | C1 | 129.0° | 180.0° |
| C3 | N2 | C2 | H1 | 9.0° | 60.0° |
| C3 | N2 | C2 | H2 | 111.1° | 59.9° |
| N2 | C3 | C4 | H3 | 0.1° | 60.0° |
| N2 | C3 | C4 | H4 | 119.7° | 60.0° |
| N1 | C1 | C2 | N2 | 45.2° | 180.0° |
| N1 | C1 | C2 | H10 | 120.3° | 119.9° |
| N1 | C1 | C2 | H11 | 120.3° | 120.1° |
| N1 | C1 | C2 | H1 | 74.8° | 60.0° |
| N1 | C1 | C2 | H2 | 165.2° | 60.0° |
| N1 | C1 | H10 | H11 | 119.1° | 120.0° |
| C1 | N1 | H16 | H17 | 120.0° | 124.0° |
| C14 | C15 | O4 | H14 | 127.4° | 123.6° |
| C15 | C14 | O3 | H9 | 125.9° | 122.7° |
| C14 | C15 | C11 | H7 | 60.9° | 81.5° |
| C15 | C14 | C12 | H8 | 154.5° | 117.3° |
| C15 | C14 | O3 | H23 | 73.3° | 176.2° |
| C14 | C15 | O4 | H24 | 75.1° | 67.3° |
| O4 | C15 | C14 | O3 | 51.0° | 20.4° |
| O4 | C15 | C11 | H7 | 52.6° | 36.7° |
| O4 | C15 | C14 | H9 | 75.5° | 102.2° |
| O3 | C14 | C12 | H8 | 42.6° | 1.3° |
| O3 | C14 | C15 | H14 | 178.8° | 144.0° |
| N2 | C2 | C1 | H1 | 120.0° | 120.0° |
| N2 | C2 | C1 | H2 | 120.0° | 120.0° |
| N2 | C2 | H1 | H2 | 120.1° | 120.0° |
| N2 | C2 | C1 | H10 | 75.1° | 60.0° |
| N2 | C2 | C1 | H11 | 165.5° | 60.0° |
| C1 | C2 | H1 | H2 | 120.1° | 120.0° |
| C2 | C1 | H10 | H11 | 119.1° | 120.0° |
| C2 | C1 | N1 | H16 | 180.0° | 56.0° |
| C2 | C1 | N1 | H17 | 60.0° | 180.0° |
| C1 | C2 | N2 | H20 | 51.0° | 0.0° |
| H1 | C2 | C1 | H10 | 164.9° | 60.0° |
| H1 | C2 | C1 | H11 | 45.5° | 180.0° |
| H1 | C2 | N2 | H20 | 171.0° | 120.0° |
| H2 | C2 | C1 | H10 | 44.9° | 179.9° |
| H2 | C2 | C1 | H11 | 74.6° | 60.1° |
| H2 | C2 | N2 | H20 | 68.9° | 120.1° |
| H3 | C4 | C5 | H5 | 73.5° | NaN° |
| H3 | C4 | C5 | H6 | 45.1° | 60.0° |
| H4 | C4 | C5 | H5 | 166.9° | 60.0° |
| H4 | C4 | C5 | H6 | 74.5° | 180.0° |
| H7 | C11 | C15 | H14 | 178.9° | 160.3° |
| H8 | C12 | C14 | H9 | 85.8° | 123.8° |
| H8 | C12 | C13 | H12 | 168.5° | 173.9° |
| H8 | C12 | C13 | H13 | 70.9° | 66.0° |
| H9 | C14 | C15 | H14 | 52.3° | 21.4° |
| H9 | C14 | O3 | H23 | 52.6° | 61.1° |
| H10 | C1 | N1 | H16 | 59.7° | 63.9° |
| H10 | C1 | N1 | H17 | 60.3° | 60.0° |
| H11 | C1 | N1 | H16 | 59.7° | 176.0° |
| H11 | C1 | N1 | H17 | 179.7° | 60.0° |
| H14 | C15 | O4 | H24 | 52.3° | 56.4° |
