8QT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.50Å | |
| N4 | C10 | doub | 1.32Å | 1.34Å | Aromatic |
| N4 | C11 | sing | 1.32Å | 1.34Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C11 | C7 | doub | 1.38Å | 1.37Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | N1 | sing | 1.47Å | 1.46Å | |
| C3 | C18 | sing | 1.53Å | 1.54Å | |
| N1 | C4 | sing | 1.39Å | 1.34Å | |
| C7 | C8 | sing | 1.39Å | 1.37Å | Aromatic |
| C7 | C6 | sing | 1.51Å | 1.51Å | |
| O1 | C18 | sing | 1.43Å | 1.43Å | |
| C19 | C18 | sing | 1.53Å | 1.51Å | |
| N2 | C4 | doub | 1.33Å | 1.36Å | Aromatic |
| N2 | C5 | sing | 1.33Å | 1.34Å | Aromatic |
| C4 | N7 | sing | 1.32Å | 1.35Å | Aromatic |
| C6 | N3 | sing | 1.47Å | 1.45Å | |
| N7 | C17 | doub | 1.33Å | 1.35Å | Aromatic |
| C5 | N3 | sing | 1.38Å | 1.34Å | |
| C5 | C12 | doub | 1.41Å | 1.40Å | Aromatic |
| C17 | C12 | sing | 1.40Å | 1.38Å | Aromatic |
| C17 | N6 | sing | 1.37Å | 1.38Å | Aromatic |
| C12 | N5 | sing | 1.36Å | 1.40Å | Aromatic |
| C16 | C14 | sing | 1.53Å | 1.52Å | |
| N6 | C14 | sing | 1.47Å | 1.47Å | |
| N6 | C13 | sing | 1.36Å | 1.37Å | Aromatic |
| N5 | C13 | doub | 1.30Å | 1.31Å | Aromatic |
| C14 | C15 | sing | 1.53Å | 1.51Å | |
| C14 | H1 | sing | 1.09Å | 1.10Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C11 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H7 | sing | 1.08Å | 1.08Å | |
| C13 | H8 | sing | 1.08Å | 1.08Å | |
| N1 | H9 | sing | 0.97Å | 1.00Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| N3 | H11 | sing | 0.97Å | 1.00Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C15 | H17 | sing | 1.09Å | 1.10Å | |
| C15 | H18 | sing | 1.09Å | 1.10Å | |
| C15 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.09Å | 1.10Å | |
| C19 | H24 | sing | 1.09Å | 1.10Å | |
| C19 | H25 | sing | 1.09Å | 1.10Å | |
| C19 | H26 | sing | 1.09Å | 1.10Å | |
| O1 | H27 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 113.4° | 109.5° |
| C2 | C1 | H12 | 109.5° | 109.5° |
| C2 | C1 | H13 | 109.4° | 109.5° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| C1 | C2 | H15 | 108.5° | 109.5° |
| C1 | C2 | H16 | 108.5° | 109.4° |
| C10 | N4 | C11 | 116.7° | 121.7° |
| N4 | C10 | C9 | 123.5° | 120.8° |
| N4 | C10 | H7 | 118.3° | 119.6° |
| N4 | C11 | C7 | 123.7° | 120.8° |
| N4 | C11 | H4 | 118.1° | 119.6° |
| C10 | C9 | C8 | 118.6° | 119.2° |
| C10 | C9 | H6 | 120.7° | 120.4° |
| C9 | C10 | H7 | 118.2° | 119.7° |
| C2 | C3 | N1 | 109.4° | 109.5° |
| C2 | C3 | C18 | 113.2° | 109.5° |
| C2 | C3 | H10 | 107.2° | 109.5° |
| C3 | C2 | H15 | 108.5° | 109.5° |
| C3 | C2 | H16 | 108.5° | 109.5° |
| C11 | C7 | C8 | 117.4° | 119.1° |
| C11 | C7 | C6 | 121.2° | 120.4° |
| C7 | C11 | H4 | 118.1° | 119.6° |
| C9 | C8 | C7 | 120.1° | 118.4° |
| C9 | C8 | H5 | 120.0° | 120.8° |
| C8 | C9 | H6 | 120.7° | 120.4° |
| N1 | C3 | C18 | 111.9° | 109.5° |
| C3 | N1 | C4 | 122.5° | 120.0° |
| C3 | N1 | H9 | 106.1° | 120.0° |
| N1 | C3 | H10 | 107.9° | 109.4° |
| C3 | C18 | O1 | 113.0° | 109.5° |
| C3 | C18 | C19 | 112.2° | 109.5° |
| C18 | C3 | H10 | 107.0° | 109.5° |
| C3 | C18 | H23 | 108.0° | 109.5° |
| N1 | C4 | N2 | 116.3° | 118.8° |
| N1 | C4 | N7 | 117.8° | 118.9° |
| C4 | N1 | H9 | 106.1° | 120.0° |
| C8 | C7 | C6 | 121.4° | 120.4° |
| C7 | C8 | H5 | 119.9° | 120.8° |
| C7 | C6 | N3 | 111.3° | 109.4° |
| C7 | C6 | H2 | 109.0° | 109.5° |
| C7 | C6 | H3 | 109.0° | 109.5° |
| O1 | C18 | C19 | 105.6° | 109.4° |
| O1 | C18 | H23 | 109.5° | 109.5° |
| C18 | O1 | H27 | 109.5° | 114.0° |
| C19 | C18 | H23 | 108.4° | 109.4° |
| C18 | C19 | H24 | 109.5° | 109.5° |
| C18 | C19 | H25 | 109.5° | 109.4° |
| C18 | C19 | H26 | 109.5° | 109.5° |
| C4 | N2 | C5 | 120.1° | 121.1° |
| N2 | C4 | N7 | 125.8° | 122.2° |
| N2 | C5 | N3 | 120.3° | 120.7° |
| N2 | C5 | C12 | 118.6° | 118.6° |
| C4 | N7 | C17 | 112.1° | 120.6° |
| C6 | N3 | C5 | 123.7° | 120.0° |
| N3 | C6 | H2 | 109.0° | 109.4° |
| N3 | C6 | H3 | 109.0° | 109.5° |
| C6 | N3 | H11 | 105.8° | 120.0° |
| N7 | C17 | C12 | 127.1° | 119.2° |
| N7 | C17 | N6 | 127.7° | 134.8° |
| N3 | C5 | C12 | 121.1° | 120.7° |
| C5 | N3 | H11 | 105.8° | 120.0° |
| C5 | C12 | C17 | 116.3° | 118.3° |
| C5 | C12 | N5 | 131.9° | 134.6° |
| C12 | C17 | N6 | 105.2° | 106.0° |
| C17 | C12 | N5 | 111.7° | 107.1° |
| C17 | N6 | C14 | 126.8° | 126.3° |
| C17 | N6 | C13 | 105.4° | 107.4° |
| C12 | N5 | C13 | 102.3° | 109.4° |
| C16 | C14 | N6 | 111.4° | 109.5° |
| C16 | C14 | C15 | 112.6° | 109.5° |
| C16 | C14 | H1 | 107.5° | 109.5° |
| C14 | C16 | H20 | 109.5° | 109.5° |
| C14 | C16 | H21 | 109.5° | 109.5° |
| C14 | C16 | H22 | 109.4° | 109.5° |
| C14 | N6 | C13 | 127.4° | 126.3° |
| N6 | C14 | C15 | 109.2° | 109.4° |
| N6 | C14 | H1 | 108.2° | 109.5° |
| N6 | C13 | N5 | 115.2° | 110.0° |
| N6 | C13 | H8 | 122.4° | 125.0° |
| N5 | C13 | H8 | 122.4° | 125.0° |
| C15 | C14 | H1 | 107.7° | 109.5° |
| C14 | C15 | H17 | 109.5° | 109.4° |
| C14 | C15 | H18 | 109.5° | 109.5° |
| C14 | C15 | H19 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.4° | 109.5° |
| H12 | C1 | H14 | 109.5° | 109.4° |
| H13 | C1 | H14 | 109.5° | 109.4° |
| H15 | C2 | H16 | 109.5° | 109.5° |
| H17 | C15 | H18 | 109.4° | 109.5° |
| H17 | C15 | H19 | 109.5° | 109.4° |
| H18 | C15 | H19 | 109.5° | 109.5° |
| H20 | C16 | H21 | 109.5° | 109.4° |
| H20 | C16 | H22 | 109.5° | 109.5° |
| H21 | C16 | H22 | 109.5° | 109.5° |
| H24 | C19 | H25 | 109.5° | 109.5° |
| H24 | C19 | H26 | 109.5° | 109.5° |
| H25 | C19 | H26 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | H15 | 120.6° | 120.0° |
| C1 | C2 | C3 | H16 | 120.6° | 120.0° |
| C1 | C2 | C3 | N1 | 54.8° | 65.0° |
| C1 | C2 | C3 | C18 | 179.6° | 175.0° |
| C1 | C2 | C3 | H10 | 62.0° | 55.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.1° |
| C2 | C1 | H12 | H14 | 120.0° | 120.0° |
| C2 | C1 | H13 | H14 | 120.0° | 120.0° |
| C1 | C2 | H15 | H16 | 118.2° | 120.0° |
| N4 | C10 | C9 | H7 | 180.0° | 179.7° |
| C10 | N4 | C11 | C7 | 0.0° | 0.6° |
| N4 | C10 | C9 | C8 | 0.4° | 0.4° |
| C10 | N4 | C11 | H4 | 179.9° | 179.7° |
| N4 | C10 | C9 | H6 | 179.6° | 179.8° |
| C11 | N4 | C10 | C9 | 0.4° | 0.6° |
| N4 | C11 | C7 | H4 | 180.0° | 179.7° |
| N4 | C11 | C7 | C8 | 0.3° | 0.3° |
| N4 | C11 | C7 | C6 | 179.3° | 179.7° |
| C11 | N4 | C10 | H7 | 179.6° | 179.7° |
| C10 | C9 | C8 | H6 | 180.0° | 179.8° |
| C10 | C9 | C8 | C7 | 0.1° | 0.1° |
| C10 | C9 | C8 | H5 | 180.0° | 180.0° |
| C2 | C3 | N1 | C18 | 126.3° | 120.0° |
| C2 | C3 | N1 | H10 | 116.3° | 120.0° |
| C2 | C3 | C18 | H10 | 117.8° | 120.0° |
| C2 | C3 | N1 | C4 | 148.8° | 84.9° |
| C2 | C3 | C18 | O1 | 60.2° | 60.0° |
| C2 | C3 | C18 | C19 | 59.1° | 180.0° |
| C2 | C3 | N1 | H9 | 89.4° | 94.9° |
| C3 | C2 | C1 | H12 | 180.0° | 180.0° |
| C3 | C2 | C1 | H13 | 60.0° | 59.9° |
| C3 | C2 | C1 | H14 | 60.0° | 60.0° |
| C3 | C2 | H15 | H16 | 118.2° | 120.0° |
| C2 | C3 | C18 | H23 | 178.5° | 60.0° |
| C11 | C7 | C8 | C9 | 0.3° | 0.1° |
| C11 | C7 | C8 | C6 | 179.7° | 179.9° |
| C11 | C7 | C6 | N3 | 145.9° | 90.1° |
| C11 | C7 | C6 | H2 | 25.6° | 150.0° |
| C11 | C7 | C6 | H3 | 93.9° | 29.9° |
| C11 | C7 | C8 | H5 | 179.7° | 180.0° |
| C9 | C8 | C7 | H5 | 180.0° | 179.9° |
| C9 | C8 | C7 | C6 | 179.4° | 180.0° |
| C8 | C9 | C10 | H7 | 179.6° | 179.9° |
| N1 | C3 | C18 | H10 | 118.0° | 119.9° |
| C3 | N1 | C4 | H9 | 121.8° | 179.9° |
| N1 | C3 | C18 | O1 | 64.1° | 179.9° |
| N1 | C3 | C18 | C19 | 176.6° | 60.0° |
| C3 | N1 | C4 | N2 | 172.5° | 0.4° |
| C3 | N1 | C4 | N7 | 10.2° | 180.0° |
| N1 | C3 | C2 | H15 | 175.4° | 55.0° |
| N1 | C3 | C2 | H16 | 65.8° | 175.0° |
| N1 | C3 | C18 | H23 | 57.2° | 60.0° |
| C18 | C3 | N1 | C4 | 84.9° | 155.0° |
| C3 | C18 | O1 | C19 | 123.0° | 120.0° |
| C3 | C18 | O1 | H23 | 120.4° | 120.0° |
| C3 | C18 | C19 | H23 | 119.2° | 120.0° |
| C18 | C3 | N1 | H9 | 36.9° | 25.1° |
| C18 | C3 | C2 | H15 | 59.0° | 65.0° |
| C18 | C3 | C2 | H16 | 59.8° | 55.0° |
| C3 | C18 | C19 | H24 | 180.0° | 180.0° |
| C3 | C18 | C19 | H25 | 60.0° | 60.0° |
| C3 | C18 | C19 | H26 | 60.0° | 60.0° |
| C3 | C18 | O1 | H27 | 180.0° | 180.0° |
| N1 | C4 | N2 | N7 | 177.1° | 179.6° |
| N1 | C4 | N2 | C5 | 176.5° | 179.7° |
| N1 | C4 | N7 | C17 | 176.2° | 180.0° |
| C4 | N1 | C3 | H10 | 32.5° | 35.1° |
| C8 | C7 | C6 | N3 | 33.8° | 90.0° |
| C8 | C7 | C6 | H2 | 154.1° | 29.9° |
| C8 | C7 | C6 | H3 | 86.5° | 150.0° |
| C8 | C7 | C11 | H4 | 179.7° | 180.0° |
| C7 | C8 | C9 | H6 | 179.9° | 180.0° |
| C7 | C6 | N3 | H2 | 120.3° | 120.0° |
| C7 | C6 | N3 | H3 | 120.3° | 120.0° |
| C7 | C6 | N3 | C5 | 106.9° | 180.0° |
| C7 | C6 | H2 | H3 | 119.2° | 120.0° |
| C6 | C7 | C11 | H4 | 0.6° | 0.1° |
| C6 | C7 | C8 | H5 | 0.6° | 0.1° |
| C7 | C6 | N3 | H11 | 131.1° | 0.0° |
| O1 | C18 | C19 | H23 | 117.3° | 120.0° |
| O1 | C18 | C3 | H10 | 177.9° | 60.0° |
| O1 | C18 | C19 | H24 | 56.5° | 60.0° |
| O1 | C18 | C19 | H25 | 176.5° | 180.0° |
| O1 | C18 | C19 | H26 | 63.5° | 60.0° |
| C19 | C18 | C3 | H10 | 58.7° | 60.0° |
| C18 | C19 | H24 | H25 | 120.0° | 120.0° |
| C18 | C19 | H24 | H26 | 120.0° | 120.0° |
| C18 | C19 | H25 | H26 | 120.0° | 120.0° |
| C19 | C18 | O1 | H27 | 57.0° | 60.0° |
| N2 | C4 | N7 | C17 | 0.8° | 0.3° |
| C4 | N2 | C5 | N3 | 178.5° | 180.0° |
| C4 | N2 | C5 | C12 | 1.2° | 0.0° |
| N2 | C4 | N1 | H9 | 65.7° | 179.8° |
| C5 | N2 | C4 | N7 | 0.7° | 0.0° |
| N2 | C5 | N3 | C6 | 13.9° | 0.1° |
| N2 | C5 | N3 | C12 | 179.7° | 180.0° |
| N2 | C5 | C12 | C17 | 2.0° | 0.2° |
| N2 | C5 | C12 | N5 | 178.8° | 180.0° |
| N2 | C5 | N3 | H11 | 135.9° | 180.0° |
| C4 | N7 | C17 | C12 | 1.8° | 0.6° |
| C4 | N7 | C17 | N6 | 179.3° | 179.8° |
| N7 | C4 | N1 | H9 | 111.6° | 0.1° |
| C6 | N3 | C5 | H11 | 121.9° | 179.9° |
| C6 | N3 | C5 | C12 | 165.8° | 179.9° |
| N3 | C6 | H2 | H3 | 119.2° | 120.0° |
| N7 | C17 | C12 | C5 | 2.4° | 0.5° |
| N7 | C17 | C12 | N6 | 178.0° | 179.5° |
| N7 | C17 | C12 | N5 | 179.8° | 179.6° |
| N7 | C17 | N6 | C14 | 5.2° | 0.8° |
| N7 | C17 | N6 | C13 | 178.3° | 179.4° |
| N3 | C5 | C12 | C17 | 177.7° | 179.8° |
| N3 | C5 | C12 | N5 | 1.0° | 0.0° |
| C5 | N3 | C6 | H2 | 13.3° | 60.1° |
| C5 | N3 | C6 | H3 | 132.8° | 60.0° |
| C5 | C12 | C17 | N5 | 177.4° | 179.9° |
| C5 | C12 | C17 | N6 | 179.6° | 180.0° |
| C5 | C12 | N5 | C13 | 176.5° | 179.9° |
| C12 | C5 | N3 | H11 | 43.8° | 0.0° |
| C12 | C17 | N6 | C14 | 176.9° | 179.9° |
| C12 | C17 | N6 | C13 | 3.7° | 0.1° |
| C17 | C12 | N5 | C13 | 0.4° | 0.2° |
| N6 | C17 | C12 | N5 | 2.2° | 0.2° |
| C17 | N6 | C14 | C16 | 58.7° | 120.2° |
| C17 | N6 | C14 | C13 | 171.7° | 179.8° |
| C17 | N6 | C13 | N5 | 4.4° | 0.1° |
| C17 | N6 | C14 | C15 | 66.3° | 119.8° |
| C17 | N6 | C14 | H1 | 176.7° | 0.2° |
| C17 | N6 | C13 | H8 | 175.6° | 179.9° |
| C12 | N5 | C13 | N6 | 3.0° | 0.2° |
| C12 | N5 | C13 | H8 | 177.0° | 180.0° |
| C16 | C14 | N6 | C15 | 125.0° | 120.0° |
| C16 | C14 | N6 | H1 | 118.0° | 120.0° |
| C16 | C14 | N6 | C13 | 129.6° | 60.0° |
| C16 | C14 | C15 | H1 | 118.4° | 120.0° |
| C16 | C14 | C15 | H17 | 180.0° | 60.0° |
| C16 | C14 | C15 | H18 | 60.0° | 180.0° |
| C16 | C14 | C15 | H19 | 60.0° | 59.9° |
| C14 | C16 | H20 | H21 | 120.0° | 120.0° |
| C14 | C16 | H20 | H22 | 120.0° | 120.0° |
| C14 | C16 | H21 | H22 | 120.0° | 120.0° |
| C14 | N6 | C13 | N5 | 177.5° | 179.7° |
| N6 | C14 | C15 | H1 | 117.3° | 120.0° |
| C14 | N6 | C13 | H8 | 2.5° | 0.1° |
| N6 | C14 | C15 | H17 | 55.7° | 180.0° |
| N6 | C14 | C15 | H18 | 175.7° | 60.0° |
| N6 | C14 | C15 | H19 | 64.3° | 60.0° |
| N6 | C14 | C16 | H20 | 180.0° | 60.0° |
| N6 | C14 | C16 | H21 | 60.0° | 60.0° |
| N6 | C14 | C16 | H22 | 60.0° | 180.0° |
| N6 | C13 | N5 | H8 | 180.0° | 179.8° |
| C13 | N6 | C14 | C15 | 105.3° | 59.9° |
| C13 | N6 | C14 | H1 | 11.6° | 179.9° |
| C14 | C15 | H17 | H18 | 120.0° | 120.0° |
| C14 | C15 | H17 | H19 | 120.0° | 120.0° |
| C14 | C15 | H18 | H19 | 120.0° | 120.1° |
| C15 | C14 | C16 | H20 | 56.9° | 60.0° |
| C15 | C14 | C16 | H21 | 176.9° | 179.9° |
| C15 | C14 | C16 | H22 | 63.1° | 60.0° |
| H1 | C14 | C15 | H17 | 61.6° | 60.0° |
| H1 | C14 | C15 | H18 | 58.4° | 60.0° |
| H1 | C14 | C15 | H19 | 178.4° | 180.0° |
| H1 | C14 | C16 | H20 | 61.6° | 180.0° |
| H1 | C14 | C16 | H21 | 58.4° | 60.0° |
| H1 | C14 | C16 | H22 | 178.4° | 60.0° |
| H2 | C6 | N3 | H11 | 108.6° | 120.0° |
| H3 | C6 | N3 | H11 | 10.9° | 120.0° |
| H5 | C8 | C9 | H6 | 0.1° | 0.1° |
| H6 | C9 | C10 | H7 | 0.4° | 0.1° |
| H9 | N1 | C3 | H10 | 154.3° | 145.1° |
| H10 | C3 | C2 | H15 | 58.6° | 175.0° |
| H10 | C3 | C2 | H16 | 177.4° | 65.0° |
| H10 | C3 | C18 | H23 | 60.8° | 180.0° |
| H12 | C1 | H13 | H14 | 120.0° | 119.9° |
| H12 | C1 | C2 | H15 | 59.4° | 60.0° |
| H12 | C1 | C2 | H16 | 59.5° | 60.1° |
| H13 | C1 | C2 | H15 | 60.6° | 179.9° |
| H13 | C1 | C2 | H16 | 179.5° | 60.1° |
| H14 | C1 | C2 | H15 | 179.4° | 60.0° |
| H14 | C1 | C2 | H16 | 60.5° | 180.0° |
| H17 | C15 | H18 | H19 | 120.0° | 120.0° |
| H20 | C16 | H21 | H22 | 120.0° | 120.0° |
| H23 | C18 | C19 | H24 | 60.8° | 60.0° |
| H23 | C18 | C19 | H25 | 59.2° | 60.1° |
| H23 | C18 | C19 | H26 | 179.2° | 180.0° |
| H23 | C18 | O1 | H27 | 59.6° | 59.9° |
| H24 | C19 | H25 | H26 | 120.0° | 120.0° |
