Q8Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C17 | doub | 1.21Å | 1.22Å | |
| C17 | N6 | sing | 1.38Å | 1.33Å | |
| C17 | C15 | sing | 1.48Å | 1.50Å | |
| C10 | N6 | sing | 1.48Å | 1.46Å | |
| C10 | C9 | sing | 1.52Å | 1.52Å | |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | N5 | sing | 1.50Å | 1.50Å | |
| C9 | N5 | sing | 1.49Å | 1.45Å | |
| C16 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| N5 | C8 | sing | 1.50Å | 1.45Å | |
| C12 | C11 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C6 | sing | 1.48Å | 1.47Å | |
| C8 | C7 | sing | 1.52Å | 1.46Å | |
| C7 | N4 | sing | 1.48Å | 1.46Å | |
| C6 | C4 | doub | 1.40Å | 1.42Å | Aromatic |
| C6 | C5 | sing | 1.40Å | 1.41Å | Aromatic |
| N1 | C4 | sing | 1.34Å | 1.36Å | |
| N1 | C1 | doub | 1.31Å | 1.35Å | |
| C4 | N2 | sing | 1.37Å | 1.41Å | Aromatic |
| C5 | N3 | doub | 1.31Å | 1.35Å | Aromatic |
| N4 | C1 | sing | 1.40Å | 1.36Å | |
| C1 | C2 | sing | 1.42Å | 1.40Å | |
| N2 | N3 | sing | 1.40Å | 1.36Å | Aromatic |
| N2 | C3 | sing | 1.37Å | 1.35Å | |
| C2 | C3 | doub | 1.35Å | 1.37Å | |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.09Å | 1.10Å | |
| C7 | H3 | sing | 1.09Å | 1.10Å | |
| C8 | H4 | sing | 1.08Å | 1.10Å | |
| C8 | H5 | sing | 1.09Å | 1.10Å | |
| C9 | H6 | sing | 1.10Å | 1.10Å | |
| C9 | H7 | sing | 1.09Å | 1.10Å | |
| C10 | H8 | sing | 1.11Å | 1.10Å | |
| C10 | H9 | sing | 1.08Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.08Å | 1.08Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| C2 | H14 | sing | 1.08Å | 1.08Å | |
| C3 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| N6 | H17 | sing | 0.97Å | 1.00Å | |
| C18 | H19 | sing | 1.09Å | 1.10Å | |
| C18 | H20 | sing | 1.09Å | 1.10Å | |
| C18 | H21 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C17 | N6 | 122.6° | 122.1° |
| O1 | C17 | C15 | 120.7° | 122.0° |
| N6 | C17 | C15 | 116.7° | 115.9° |
| C17 | N6 | C10 | 124.5° | 117.3° |
| C17 | N6 | H17 | 117.7° | 120.2° |
| C17 | C15 | C14 | 117.8° | 121.0° |
| C17 | C15 | C16 | 122.8° | 119.0° |
| N6 | C10 | C9 | 110.9° | 110.2° |
| N6 | C10 | H8 | 109.1° | 107.2° |
| N6 | C10 | H9 | 109.1° | 112.1° |
| C10 | N6 | H17 | 117.7° | 122.5° |
| C10 | C9 | N5 | 110.4° | 114.7° |
| C10 | C9 | H6 | 109.2° | 109.8° |
| C10 | C9 | H7 | 109.3° | 110.0° |
| C9 | C10 | H8 | 109.1° | 107.9° |
| C9 | C10 | H9 | 109.1° | 113.6° |
| C15 | C14 | C13 | 120.2° | 119.8° |
| C14 | C15 | C16 | 119.3° | 120.1° |
| C15 | C14 | H12 | 119.9° | 120.2° |
| C14 | C13 | C12 | 120.2° | 120.4° |
| C14 | C13 | H11 | 119.9° | 119.8° |
| C13 | C14 | H12 | 119.9° | 120.0° |
| C15 | C16 | C11 | 120.6° | 120.0° |
| C15 | C16 | H16 | 119.7° | 120.5° |
| C13 | C12 | C11 | 120.5° | 120.4° |
| C13 | C12 | H10 | 119.7° | 119.7° |
| C12 | C13 | H11 | 119.9° | 119.8° |
| C18 | N5 | C9 | 110.5° | 107.0° |
| C18 | N5 | C8 | 115.2° | 106.1° |
| N5 | C18 | H19 | 109.5° | 109.5° |
| N5 | C18 | H20 | 109.4° | 109.4° |
| N5 | C18 | H21 | 109.4° | 109.4° |
| C9 | N5 | C8 | 113.4° | 105.5° |
| N5 | C9 | H6 | 109.2° | 106.9° |
| N5 | C9 | H7 | 109.2° | 107.1° |
| C16 | C11 | C12 | 119.1° | 119.3° |
| C16 | C11 | C6 | 120.9° | 119.7° |
| C11 | C16 | H16 | 119.7° | 119.5° |
| N5 | C8 | C7 | 108.7° | 109.6° |
| N5 | C8 | H4 | 109.7° | 109.6° |
| N5 | C8 | H5 | 109.7° | 106.7° |
| C12 | C11 | C6 | 119.9° | 121.0° |
| C11 | C12 | H10 | 119.8° | 119.9° |
| C11 | C6 | C4 | 128.4° | 126.9° |
| C11 | C6 | C5 | 127.1° | 126.0° |
| C8 | C7 | N4 | 114.2° | 110.3° |
| C8 | C7 | H2 | 108.3° | 110.8° |
| C8 | C7 | H3 | 108.3° | 110.2° |
| C7 | C8 | H4 | 109.7° | 111.6° |
| C7 | C8 | H5 | 109.7° | 109.8° |
| C7 | N4 | C1 | 125.6° | 115.0° |
| N4 | C7 | H2 | 108.3° | 107.3° |
| N4 | C7 | H3 | 108.3° | 108.5° |
| C7 | N4 | H13 | 105.3° | 122.3° |
| C4 | C6 | C5 | 104.2° | 107.1° |
| C6 | C4 | N1 | 133.5° | 134.0° |
| C6 | C4 | N2 | 104.3° | 106.8° |
| C6 | C5 | N3 | 114.6° | 108.9° |
| C6 | C5 | H1 | 122.7° | 125.5° |
| C4 | N1 | C1 | 117.2° | 121.7° |
| N1 | C4 | N2 | 122.1° | 119.3° |
| N1 | C1 | N4 | 116.7° | 122.6° |
| N1 | C1 | C2 | 122.0° | 120.2° |
| C4 | N2 | N3 | 114.3° | 107.8° |
| C4 | N2 | C3 | 118.9° | 120.6° |
| C5 | N3 | N2 | 102.6° | 109.3° |
| N3 | C5 | H1 | 122.7° | 125.6° |
| N4 | C1 | C2 | 121.3° | 117.2° |
| C1 | N4 | H13 | 105.3° | 122.7° |
| C1 | C2 | C3 | 119.4° | 118.7° |
| C1 | C2 | H14 | 120.3° | 120.5° |
| N3 | N2 | C3 | 126.4° | 131.6° |
| N2 | C3 | C2 | 119.9° | 119.3° |
| N2 | C3 | H15 | 120.0° | 120.3° |
| C3 | C2 | H14 | 120.3° | 120.8° |
| C2 | C3 | H15 | 120.0° | 120.4° |
| H2 | C7 | H3 | 109.5° | 109.7° |
| H4 | C8 | H5 | 109.5° | 109.4° |
| H6 | C9 | H7 | 109.5° | 108.2° |
| H8 | C10 | H9 | 109.5° | 105.3° |
| H19 | C18 | H20 | 109.5° | 109.5° |
| H19 | C18 | H21 | 109.4° | 109.5° |
| H20 | C18 | H21 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C17 | N6 | C15 | 179.2° | 179.9° |
| O1 | C17 | N6 | C10 | 21.5° | 4.5° |
| O1 | C17 | C15 | C14 | 7.5° | 8.8° |
| O1 | C17 | C15 | C16 | 168.8° | 170.9° |
| O1 | C17 | N6 | H17 | 158.5° | 174.2° |
| C17 | N6 | C10 | H17 | 180.0° | 178.7° |
| C17 | N6 | C10 | C9 | 134.8° | 173.8° |
| N6 | C17 | C15 | C14 | 171.8° | 171.1° |
| N6 | C17 | C15 | C16 | 12.0° | 9.2° |
| C17 | N6 | C10 | H8 | 14.6° | 56.6° |
| C17 | N6 | C10 | H9 | 105.0° | 58.5° |
| C15 | C17 | N6 | C10 | 159.3° | 175.6° |
| C17 | C15 | C14 | C16 | 176.4° | 179.7° |
| C17 | C15 | C14 | C13 | 175.6° | 179.7° |
| C17 | C15 | C16 | C11 | 174.6° | 179.5° |
| C17 | C15 | C14 | H12 | 4.4° | 0.2° |
| C17 | C15 | C16 | H16 | 5.4° | 1.1° |
| C15 | C17 | N6 | H17 | 20.7° | 5.7° |
| N6 | C10 | C9 | H8 | 120.2° | 116.8° |
| N6 | C10 | C9 | H9 | 120.2° | 126.8° |
| N6 | C10 | C9 | N5 | 49.2° | 64.3° |
| N6 | C10 | C9 | H6 | 70.9° | 175.4° |
| N6 | C10 | C9 | H7 | 169.3° | 56.5° |
| N6 | C10 | H8 | H9 | 119.4° | 119.6° |
| C10 | C9 | N5 | C18 | 93.3° | 16.6° |
| C10 | C9 | N5 | H6 | 120.1° | 121.9° |
| C10 | C9 | N5 | H7 | 120.2° | 122.3° |
| C10 | C9 | N5 | C8 | 135.6° | 96.0° |
| C10 | C9 | H6 | H7 | 119.6° | 120.0° |
| C9 | C10 | H8 | H9 | 119.3° | 121.7° |
| C9 | C10 | N6 | H17 | 45.2° | 4.9° |
| C15 | C14 | C13 | H12 | 180.0° | 179.9° |
| C15 | C14 | C13 | C12 | 1.1° | 0.1° |
| C14 | C15 | C16 | C11 | 1.6° | 0.7° |
| C15 | C14 | C13 | H11 | 179.0° | 179.6° |
| C14 | C15 | C16 | H16 | 178.4° | 178.7° |
| C13 | C14 | C15 | C16 | 0.8° | 0.6° |
| C14 | C13 | C12 | H11 | 180.0° | 179.7° |
| C14 | C13 | C12 | C11 | 2.1° | 0.3° |
| C14 | C13 | C12 | H10 | 177.9° | 179.6° |
| C15 | C16 | C11 | H16 | 180.0° | 179.4° |
| C15 | C16 | C11 | C12 | 2.6° | 0.4° |
| C15 | C16 | C11 | C6 | 172.8° | 179.3° |
| C16 | C15 | C14 | H12 | 179.2° | 179.5° |
| C13 | C12 | C11 | C16 | 2.9° | 0.1° |
| C13 | C12 | C11 | H10 | 180.0° | 179.9° |
| C13 | C12 | C11 | C6 | 172.6° | 179.8° |
| C12 | C13 | C14 | H12 | 178.9° | 180.0° |
| C18 | N5 | C9 | C8 | 131.1° | 112.6° |
| C18 | N5 | C8 | C7 | 60.1° | 46.1° |
| C18 | N5 | C8 | H4 | 180.0° | 76.7° |
| C18 | N5 | C8 | H5 | 59.8° | 164.9° |
| C18 | N5 | C9 | H6 | 146.6° | 105.4° |
| C18 | N5 | C9 | H7 | 26.9° | 138.9° |
| N5 | C18 | H19 | H20 | 120.0° | 120.0° |
| N5 | C18 | H19 | H21 | 120.0° | 120.0° |
| N5 | C18 | H20 | H21 | 120.0° | 119.9° |
| C9 | N5 | C8 | C7 | 171.1° | 159.3° |
| C9 | N5 | C8 | H4 | 51.2° | 36.5° |
| C9 | N5 | C8 | H5 | 69.0° | 81.8° |
| N5 | C9 | H6 | H7 | 119.5° | 115.0° |
| N5 | C9 | C10 | H8 | 169.4° | 179.0° |
| N5 | C9 | C10 | H9 | 71.0° | 62.6° |
| C9 | N5 | C18 | H19 | 180.0° | 56.0° |
| C9 | N5 | C18 | H20 | 60.0° | 176.1° |
| C9 | N5 | C18 | H21 | 60.0° | 64.0° |
| C16 | C11 | C12 | C6 | 175.4° | 179.7° |
| C16 | C11 | C6 | C4 | 2.2° | 0.9° |
| C16 | C11 | C6 | C5 | 174.0° | 177.8° |
| C16 | C11 | C12 | H10 | 177.1° | 179.8° |
| N5 | C8 | C7 | H4 | 119.9° | 121.6° |
| N5 | C8 | C7 | H5 | 119.9° | 116.9° |
| N5 | C8 | C7 | N4 | 161.5° | 162.9° |
| N5 | C8 | C7 | H2 | 77.8° | 78.5° |
| N5 | C8 | C7 | H3 | 40.9° | 43.1° |
| N5 | C8 | H4 | H5 | 120.4° | 116.6° |
| C8 | N5 | C9 | H6 | 15.5° | 142.0° |
| C8 | N5 | C9 | H7 | 104.2° | 26.3° |
| C8 | N5 | C18 | H19 | 49.8° | 168.2° |
| C8 | N5 | C18 | H20 | 70.2° | 71.7° |
| C8 | N5 | C18 | H21 | 169.8° | 48.2° |
| C12 | C11 | C6 | C4 | 173.2° | 179.5° |
| C12 | C11 | C6 | C5 | 1.4° | 1.9° |
| C11 | C12 | C13 | H11 | 177.9° | 179.9° |
| C12 | C11 | C16 | H16 | 177.4° | 179.0° |
| C11 | C6 | C4 | C5 | 173.3° | 178.9° |
| C11 | C6 | C4 | N1 | 3.9° | 4.4° |
| C11 | C6 | C4 | N2 | 172.2° | 176.5° |
| C11 | C6 | C5 | N3 | 173.1° | 178.0° |
| C11 | C6 | C5 | H1 | 7.0° | 2.3° |
| C6 | C11 | C12 | H10 | 7.5° | 0.1° |
| C6 | C11 | C16 | H16 | 7.2° | 1.3° |
| C8 | C7 | N4 | H2 | 120.7° | 120.8° |
| C8 | C7 | N4 | H3 | 120.7° | 120.8° |
| C8 | C7 | N4 | C1 | 84.7° | 97.5° |
| C8 | C7 | H2 | H3 | 117.8° | 121.9° |
| C7 | C8 | H4 | H5 | 120.4° | 121.8° |
| C8 | C7 | N4 | H13 | 37.5° | 82.3° |
| C7 | N4 | C1 | N1 | 7.6° | 19.0° |
| C7 | N4 | C1 | H13 | 122.1° | 179.8° |
| C7 | N4 | C1 | C2 | 171.7° | 159.1° |
| N4 | C7 | H2 | H3 | 117.8° | 117.6° |
| N4 | C7 | C8 | H4 | 41.7° | 75.6° |
| N4 | C7 | C8 | H5 | 78.6° | 46.0° |
| C6 | C4 | N1 | N2 | 175.6° | 179.0° |
| C6 | C4 | N1 | C1 | 174.6° | 176.5° |
| C4 | C6 | C5 | N3 | 0.3° | 0.9° |
| C6 | C4 | N2 | N3 | 1.5° | 3.0° |
| C6 | C4 | N2 | C3 | 172.1° | 176.1° |
| C4 | C6 | C5 | H1 | 179.6° | 178.8° |
| C5 | C6 | C4 | N1 | 177.2° | 176.7° |
| C5 | C6 | C4 | N2 | 1.0° | 2.4° |
| C6 | C5 | N3 | H1 | 180.0° | 179.7° |
| C6 | C5 | N3 | N2 | 0.6° | 1.0° |
| C4 | N1 | C1 | N4 | 174.4° | 178.5° |
| C4 | N1 | C1 | C2 | 4.9° | 0.5° |
| N1 | C4 | N2 | N3 | 178.2° | 176.3° |
| N1 | C4 | N2 | C3 | 4.6° | 4.6° |
| C1 | N1 | C4 | N2 | 1.0° | 4.5° |
| N1 | C1 | N4 | C2 | 179.3° | 178.1° |
| N1 | C1 | C2 | C3 | 7.2° | 3.5° |
| N1 | C1 | N4 | H13 | 114.6° | 160.7° |
| N1 | C1 | C2 | H14 | 172.8° | 177.5° |
| C4 | N2 | N3 | C5 | 1.3° | 2.6° |
| C4 | N2 | N3 | C3 | 173.1° | 179.0° |
| C4 | N2 | C3 | C2 | 2.3° | 0.6° |
| C4 | N2 | C3 | H15 | 177.8° | 179.4° |
| C5 | N3 | N2 | C3 | 171.7° | 176.5° |
| N4 | C1 | C2 | C3 | 172.1° | 174.6° |
| C1 | N4 | C7 | H2 | 154.6° | 23.3° |
| C1 | N4 | C7 | H3 | 36.0° | 141.8° |
| N4 | C1 | C2 | H14 | 7.9° | 4.3° |
| C1 | C2 | C3 | N2 | 3.3° | 3.4° |
| C1 | C2 | C3 | H14 | 180.0° | 178.9° |
| C2 | C1 | N4 | H13 | 66.1° | 21.2° |
| C1 | C2 | C3 | H15 | 176.6° | 176.6° |
| N3 | N2 | C3 | C2 | 175.1° | 179.5° |
| N2 | N3 | C5 | H1 | 179.5° | 179.3° |
| N3 | N2 | C3 | H15 | 5.0° | 0.5° |
| N2 | C3 | C2 | H15 | 180.0° | 180.0° |
| N2 | C3 | C2 | H14 | 176.6° | 177.7° |
| H2 | C7 | C8 | H4 | 162.4° | 43.0° |
| H2 | C7 | C8 | H5 | 42.1° | 164.6° |
| H2 | C7 | N4 | H13 | 83.2° | 156.9° |
| H3 | C7 | C8 | H4 | 79.0° | 164.7° |
| H3 | C7 | C8 | H5 | 160.8° | 73.8° |
| H3 | C7 | N4 | H13 | 158.1° | 38.5° |
| H6 | C9 | C10 | H8 | 49.2° | 58.6° |
| H6 | C9 | C10 | H9 | 168.8° | 57.8° |
| H7 | C9 | C10 | H8 | 70.5° | 60.3° |
| H7 | C9 | C10 | H9 | 49.1° | 176.7° |
| H8 | C10 | N6 | H17 | 165.4° | 122.1° |
| H9 | C10 | N6 | H17 | 75.0° | 122.8° |
| H10 | C12 | C13 | H11 | 2.1° | 0.1° |
| H11 | C13 | C14 | H12 | 1.1° | 0.3° |
| H14 | C2 | C3 | H15 | 3.4° | 2.3° |
| H19 | C18 | H20 | H21 | 120.0° | 120.0° |
