QCR
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N7 | C18 | doub | 1.31Å | 1.38Å | Aromatic |
| N7 | C8 | sing | 1.33Å | 1.38Å | Aromatic |
| N3 | C8 | sing | 1.39Å | 1.43Å | |
| N3 | C9 | sing | 1.39Å | 1.41Å | |
| C18 | C19 | sing | 1.40Å | 1.38Å | Aromatic |
| F | C16 | sing | 1.40Å | 1.37Å | |
| C8 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| N | C1 | sing | 1.38Å | 1.43Å | |
| N | C | sing | 1.47Å | 1.48Å | |
| C19 | C1 | doub | 1.41Å | 1.41Å | Aromatic |
| C19 | C6 | sing | 1.42Å | 1.42Å | Aromatic |
| C9 | N4 | doub | 1.33Å | 1.38Å | Aromatic |
| C9 | C12 | sing | 1.40Å | 1.39Å | Aromatic |
| C1 | N1 | sing | 1.32Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.40Å | 1.41Å | Aromatic |
| C6 | C2 | doub | 1.41Å | 1.40Å | Aromatic |
| N4 | C10 | sing | 1.33Å | 1.38Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| N1 | N2 | doub | 1.28Å | 1.30Å | Aromatic |
| C4 | C3 | sing | 1.53Å | 1.53Å | |
| O | C15 | sing | 1.43Å | 1.40Å | |
| C2 | N2 | sing | 1.31Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.51Å | 1.51Å | |
| C11 | N5 | sing | 1.33Å | 1.38Å | Aromatic |
| C10 | N6 | sing | 1.38Å | 1.40Å | |
| C10 | N5 | doub | 1.32Å | 1.38Å | Aromatic |
| C16 | C15 | sing | 1.53Å | 1.55Å | |
| C16 | C17 | sing | 1.53Å | 1.53Å | |
| N6 | C17 | sing | 1.47Å | 1.48Å | |
| N6 | C13 | sing | 1.47Å | 1.48Å | |
| C3 | C5 | sing | 1.53Å | 1.54Å | |
| C14 | C15 | sing | 1.53Å | 1.55Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C16 | H1 | sing | 1.09Å | 1.10Å | |
| C15 | H2 | sing | 1.09Å | 1.10Å | |
| O | H3 | sing | 0.97Å | 0.95Å | |
| C14 | H4 | sing | 1.09Å | 1.10Å | |
| C14 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C13 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| N3 | H12 | sing | 0.97Å | 1.00Å | |
| C7 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| N | H15 | sing | 0.97Å | 1.00Å | |
| C | H16 | sing | 1.09Å | 1.10Å | |
| C | H17 | sing | 1.09Å | 1.10Å | |
| C | H18 | sing | 1.09Å | 1.10Å | |
| C3 | H19 | sing | 1.09Å | 1.10Å | |
| C5 | H20 | sing | 1.09Å | 1.10Å | |
| C5 | H21 | sing | 1.09Å | 1.10Å | |
| C5 | H22 | sing | 1.09Å | 1.10Å | |
| C4 | H23 | sing | 1.09Å | 1.10Å | |
| C4 | H24 | sing | 1.09Å | 1.10Å | |
| C4 | H25 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C18 | N7 | C8 | 121.2° | 122.8° |
| N7 | C18 | C19 | 122.3° | 119.9° |
| N7 | C18 | H14 | 118.9° | 120.0° |
| N7 | C8 | N3 | 113.8° | 119.2° |
| N7 | C8 | C7 | 117.9° | 121.6° |
| C8 | N3 | C9 | 127.0° | 120.0° |
| N3 | C8 | C7 | 128.3° | 119.3° |
| C8 | N3 | H12 | 116.5° | 119.9° |
| N3 | C9 | N4 | 121.5° | 120.5° |
| N3 | C9 | C12 | 119.9° | 120.5° |
| C9 | N3 | H12 | 116.5° | 120.0° |
| C18 | C19 | C1 | 120.6° | 123.4° |
| C18 | C19 | C6 | 117.9° | 119.0° |
| C19 | C18 | H14 | 118.8° | 120.1° |
| F | C16 | C15 | 106.0° | 109.5° |
| F | C16 | C17 | 107.8° | 109.5° |
| F | C16 | H1 | 112.5° | 109.5° |
| C8 | C7 | C6 | 121.3° | 118.3° |
| C8 | C7 | H13 | 119.3° | 120.8° |
| C1 | N | C | 120.8° | 120.0° |
| N | C1 | C19 | 124.8° | 120.7° |
| N | C1 | N1 | 117.9° | 120.6° |
| C1 | N | H15 | 106.5° | 120.0° |
| C | N | H15 | 106.6° | 120.0° |
| N | C | H16 | 109.5° | 109.4° |
| N | C | H17 | 109.5° | 109.4° |
| N | C | H18 | 109.5° | 109.5° |
| C1 | C19 | C6 | 121.5° | 117.6° |
| C19 | C1 | N1 | 117.2° | 118.7° |
| C19 | C6 | C7 | 119.4° | 118.5° |
| C19 | C6 | C2 | 116.9° | 118.0° |
| N4 | C9 | C12 | 118.4° | 119.0° |
| C9 | N4 | C10 | 122.8° | 120.6° |
| C9 | C12 | C11 | 119.2° | 118.5° |
| C9 | C12 | H11 | 120.4° | 120.8° |
| C1 | N1 | N2 | 121.7° | 123.3° |
| C7 | C6 | C2 | 123.7° | 123.6° |
| C6 | C7 | H13 | 119.3° | 120.9° |
| C6 | C2 | N2 | 119.0° | 118.9° |
| C6 | C2 | C3 | 127.0° | 120.6° |
| N4 | C10 | N6 | 120.5° | 119.2° |
| N4 | C10 | N5 | 118.3° | 121.6° |
| C12 | C11 | N5 | 121.5° | 119.2° |
| C12 | C11 | H10 | 119.3° | 120.4° |
| C11 | C12 | H11 | 120.4° | 120.7° |
| N1 | N2 | C2 | 123.5° | 123.5° |
| C4 | C3 | C2 | 110.0° | 109.5° |
| C4 | C3 | C5 | 109.9° | 109.5° |
| C4 | C3 | H19 | 109.3° | 109.5° |
| C3 | C4 | H23 | 109.5° | 109.5° |
| C3 | C4 | H24 | 109.5° | 109.5° |
| C3 | C4 | H25 | 109.4° | 109.5° |
| O | C15 | C16 | 109.6° | 109.5° |
| O | C15 | C14 | 103.2° | 109.6° |
| O | C15 | H2 | 111.8° | 109.5° |
| C15 | O | H3 | 109.5° | 114.0° |
| N2 | C2 | C3 | 114.0° | 120.5° |
| C2 | C3 | C5 | 109.2° | 109.5° |
| C2 | C3 | H19 | 109.4° | 109.4° |
| C11 | N5 | C10 | 119.8° | 121.0° |
| N5 | C11 | H10 | 119.2° | 120.4° |
| N6 | C10 | N5 | 120.9° | 119.2° |
| C10 | N6 | C17 | 116.8° | 111.0° |
| C10 | N6 | C13 | 115.5° | 111.0° |
| C15 | C16 | C17 | 110.5° | 109.3° |
| C16 | C15 | C14 | 112.9° | 109.2° |
| C15 | C16 | H1 | 109.8° | 109.5° |
| C16 | C15 | H2 | 109.6° | 109.5° |
| C16 | C17 | N6 | 102.6° | 109.5° |
| C17 | C16 | H1 | 110.0° | 109.5° |
| C16 | C17 | H8 | 111.2° | 109.4° |
| C16 | C17 | H9 | 111.2° | 109.4° |
| C17 | N6 | C13 | 109.0° | 111.2° |
| N6 | C17 | H8 | 111.2° | 109.5° |
| N6 | C17 | H9 | 111.2° | 109.5° |
| N6 | C13 | C14 | 110.5° | 109.5° |
| N6 | C13 | H6 | 109.2° | 109.4° |
| N6 | C13 | H7 | 109.2° | 109.5° |
| C5 | C3 | H19 | 109.0° | 109.4° |
| C3 | C5 | H20 | 109.5° | 109.5° |
| C3 | C5 | H21 | 109.5° | 109.4° |
| C3 | C5 | H22 | 109.5° | 109.5° |
| C15 | C14 | C13 | 113.4° | 109.3° |
| C14 | C15 | H2 | 109.6° | 109.5° |
| C15 | C14 | H4 | 108.5° | 109.5° |
| C15 | C14 | H5 | 108.5° | 109.5° |
| C13 | C14 | H4 | 108.5° | 109.5° |
| C13 | C14 | H5 | 108.5° | 109.5° |
| C14 | C13 | H6 | 109.2° | 109.5° |
| C14 | C13 | H7 | 109.2° | 109.5° |
| H4 | C14 | H5 | 109.4° | 109.5° |
| H6 | C13 | H7 | 109.4° | 109.4° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H16 | C | H17 | 109.5° | 109.5° |
| H16 | C | H18 | 109.5° | 109.5° |
| H17 | C | H18 | 109.4° | 109.5° |
| H20 | C5 | H21 | 109.4° | 109.5° |
| H20 | C5 | H22 | 109.5° | 109.5° |
| H21 | C5 | H22 | 109.5° | 109.5° |
| H23 | C4 | H24 | 109.5° | 109.4° |
| H23 | C4 | H25 | 109.5° | 109.5° |
| H24 | C4 | H25 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C18 | N7 | C8 | N3 | 177.7° | 180.0° |
| N7 | C18 | C19 | H14 | 180.0° | 180.0° |
| C18 | N7 | C8 | C7 | 0.4° | 0.3° |
| N7 | C18 | C19 | C1 | 179.3° | 180.0° |
| N7 | C18 | C19 | C6 | 0.0° | 0.2° |
| N7 | C8 | N3 | C7 | 176.9° | 179.7° |
| N7 | C8 | N3 | C9 | 166.5° | 4.9° |
| C8 | N7 | C18 | C19 | 0.2° | 0.0° |
| N7 | C8 | C7 | C6 | 1.2° | 0.3° |
| N7 | C8 | N3 | H12 | 13.4° | 175.1° |
| N7 | C8 | C7 | H13 | 178.8° | 179.8° |
| C8 | N7 | C18 | H14 | 179.8° | 180.0° |
| C8 | N3 | C9 | H12 | 180.0° | 180.0° |
| C8 | N3 | C9 | N4 | 21.3° | 5.3° |
| C8 | N3 | C9 | C12 | 153.9° | 174.7° |
| N3 | C8 | C7 | C6 | 178.0° | 180.0° |
| N3 | C8 | C7 | H13 | 2.0° | 0.1° |
| C9 | N3 | C8 | C7 | 10.4° | 174.7° |
| N3 | C9 | N4 | C12 | 175.2° | 180.0° |
| N3 | C9 | N4 | C10 | 175.2° | 180.0° |
| N3 | C9 | C12 | C11 | 177.1° | 179.7° |
| N3 | C9 | C12 | H11 | 2.9° | 0.0° |
| C18 | C19 | C1 | N | 2.6° | 0.0° |
| C18 | C19 | C1 | C6 | 179.3° | 179.8° |
| C18 | C19 | C1 | N1 | 179.5° | 180.0° |
| C18 | C19 | C6 | C7 | 0.8° | 0.1° |
| C18 | C19 | C6 | C2 | 179.2° | 179.8° |
| F | C16 | C15 | O | 46.6° | 57.7° |
| F | C16 | C15 | C17 | 116.6° | 119.9° |
| F | C16 | C15 | H1 | 121.8° | 120.1° |
| F | C16 | C17 | H1 | 123.1° | 120.1° |
| F | C16 | C17 | N6 | 49.4° | 60.8° |
| F | C16 | C15 | C14 | 67.9° | 62.3° |
| F | C16 | C15 | H2 | 169.6° | 177.8° |
| F | C16 | C17 | H8 | 168.3° | 179.3° |
| F | C16 | C17 | H9 | 69.5° | 59.2° |
| C8 | C7 | C6 | C19 | 1.4° | 0.1° |
| C8 | C7 | C6 | H13 | 180.0° | 179.9° |
| C8 | C7 | C6 | C2 | 178.6° | 180.0° |
| C7 | C8 | N3 | H12 | 169.7° | 5.2° |
| C1 | N | C | H15 | 121.6° | 179.9° |
| N | C1 | C19 | N1 | 177.9° | 179.9° |
| N | C1 | C19 | C6 | 178.2° | 179.9° |
| N | C1 | N1 | N2 | 178.5° | 179.5° |
| C1 | N | C | H16 | 180.0° | 180.0° |
| C1 | N | C | H17 | 60.0° | 60.0° |
| C1 | N | C | H18 | 60.0° | 60.0° |
| C | N | C1 | C19 | 167.3° | 180.0° |
| C | N | C1 | N1 | 10.6° | 0.1° |
| N | C | H16 | H17 | 120.0° | 119.9° |
| N | C | H16 | H18 | 120.0° | 120.0° |
| N | C | H17 | H18 | 120.0° | 120.0° |
| C1 | C19 | C6 | C7 | 179.9° | 180.0° |
| C1 | C19 | C6 | C2 | 0.1° | 0.1° |
| C19 | C1 | N1 | N2 | 0.4° | 0.5° |
| C1 | C19 | C18 | H14 | 0.7° | 0.0° |
| C19 | C1 | N | H15 | 71.1° | 0.0° |
| C6 | C19 | C1 | N1 | 0.2° | 0.2° |
| C19 | C6 | C7 | C2 | 180.0° | 179.9° |
| C19 | C6 | C2 | N2 | 0.2° | 0.0° |
| C19 | C6 | C2 | C3 | 179.0° | 180.0° |
| C19 | C6 | C7 | H13 | 178.6° | 180.0° |
| C6 | C19 | C18 | H14 | 180.0° | 179.8° |
| N4 | C9 | C12 | C11 | 1.8° | 0.3° |
| C9 | N4 | C10 | N6 | 175.5° | 180.0° |
| C9 | N4 | C10 | N5 | 2.2° | 0.2° |
| N4 | C9 | C12 | H11 | 178.2° | 180.0° |
| N4 | C9 | N3 | H12 | 158.8° | 174.7° |
| C12 | C9 | N4 | C10 | 0.0° | 0.1° |
| C9 | C12 | C11 | H11 | 180.0° | 179.7° |
| C9 | C12 | C11 | N5 | 1.4° | 0.3° |
| C9 | C12 | C11 | H10 | 178.6° | 179.7° |
| C12 | C9 | N3 | H12 | 26.1° | 5.3° |
| C1 | N1 | N2 | C2 | 0.3° | 0.6° |
| N1 | C1 | N | H15 | 111.0° | 180.0° |
| C7 | C6 | C2 | N2 | 179.8° | 179.9° |
| C7 | C6 | C2 | C3 | 1.0° | 0.1° |
| C6 | C2 | N2 | N1 | 0.0° | 0.3° |
| C6 | C2 | C3 | C4 | 142.2° | 120.0° |
| C6 | C2 | N2 | C3 | 178.9° | 180.0° |
| C6 | C2 | C3 | C5 | 97.1° | 120.0° |
| C2 | C6 | C7 | H13 | 1.4° | 0.1° |
| C6 | C2 | C3 | H19 | 22.1° | 0.0° |
| N4 | C10 | N5 | C11 | 2.6° | 0.2° |
| N4 | C10 | N6 | N5 | 173.1° | 179.7° |
| N4 | C10 | N6 | C17 | 45.7° | 179.8° |
| N4 | C10 | N6 | C13 | 175.9° | 55.5° |
| C12 | C11 | N5 | H10 | 180.0° | 179.9° |
| C12 | C11 | N5 | C10 | 0.8° | 0.0° |
| N1 | N2 | C2 | C3 | 179.0° | 179.7° |
| C4 | C3 | C2 | N2 | 39.0° | 60.0° |
| C4 | C3 | C2 | C5 | 120.7° | 120.0° |
| C4 | C3 | C2 | H19 | 120.1° | 120.0° |
| C4 | C3 | C5 | H19 | 119.7° | 120.0° |
| C4 | C3 | C5 | H20 | 180.0° | 180.0° |
| C4 | C3 | C5 | H21 | 60.0° | 60.0° |
| C4 | C3 | C5 | H22 | 60.0° | 60.0° |
| C3 | C4 | H23 | H24 | 120.0° | 120.0° |
| C3 | C4 | H23 | H25 | 120.0° | 120.0° |
| C3 | C4 | H24 | H25 | 120.0° | 120.0° |
| O | C15 | C16 | C14 | 114.4° | 120.0° |
| O | C15 | C16 | H2 | 123.0° | 120.1° |
| O | C15 | C16 | C17 | 163.2° | 177.6° |
| O | C15 | C14 | H2 | 119.2° | 120.2° |
| O | C15 | C14 | C13 | 154.8° | 177.6° |
| O | C15 | C16 | H1 | 75.3° | 62.4° |
| O | C15 | C14 | H4 | 34.2° | 57.6° |
| O | C15 | C14 | H5 | 84.6° | 62.4° |
| N2 | C2 | C3 | C5 | 81.8° | 60.0° |
| N2 | C2 | C3 | H19 | 159.0° | 180.0° |
| C2 | C3 | C5 | H19 | 119.5° | 119.9° |
| C2 | C3 | C5 | H20 | 59.2° | 60.0° |
| C2 | C3 | C5 | H21 | 179.2° | 60.0° |
| C2 | C3 | C5 | H22 | 60.8° | 180.0° |
| C2 | C3 | C4 | H23 | 180.0° | 60.0° |
| C2 | C3 | C4 | H24 | 60.0° | 179.9° |
| C2 | C3 | C4 | H25 | 60.0° | 60.0° |
| C11 | N5 | C10 | N6 | 175.8° | 180.0° |
| N5 | C11 | C12 | H11 | 178.5° | 180.0° |
| C10 | N6 | C17 | C16 | 151.2° | 174.2° |
| C10 | N6 | C17 | C13 | 133.2° | 124.1° |
| C10 | N6 | C13 | C14 | 160.6° | 174.2° |
| C10 | N6 | C13 | H6 | 79.3° | 54.1° |
| C10 | N6 | C13 | H7 | 40.4° | 65.8° |
| C10 | N6 | C17 | H8 | 89.9° | 65.9° |
| C10 | N6 | C17 | H9 | 32.3° | 54.2° |
| N5 | C10 | N6 | C17 | 141.2° | 0.0° |
| N5 | C10 | N6 | C13 | 11.0° | 124.2° |
| C10 | N5 | C11 | H10 | 179.2° | 179.9° |
| C15 | C16 | C17 | H1 | 121.4° | 120.0° |
| C15 | C16 | C17 | N6 | 66.1° | 59.1° |
| C16 | C15 | C14 | H2 | 122.6° | 119.9° |
| C16 | C15 | C14 | C13 | 36.6° | 57.6° |
| C16 | C15 | O | H3 | 180.0° | 180.0° |
| C16 | C15 | C14 | H4 | 84.1° | 62.3° |
| C16 | C15 | C14 | H5 | 157.1° | 177.6° |
| C15 | C16 | C17 | H8 | 52.8° | 60.8° |
| C15 | C16 | C17 | H9 | 175.0° | 179.2° |
| C16 | C17 | N6 | H8 | 118.9° | 119.9° |
| C16 | C17 | N6 | H9 | 118.9° | 120.0° |
| C16 | C17 | N6 | C13 | 75.6° | 61.7° |
| C17 | C16 | C15 | C14 | 48.7° | 57.6° |
| C17 | C16 | C15 | H2 | 73.8° | 62.3° |
| C16 | C17 | H8 | H9 | 123.2° | 120.0° |
| C17 | N6 | C13 | C14 | 65.6° | 61.8° |
| N6 | C17 | C16 | H1 | 172.4° | 179.1° |
| C17 | N6 | C13 | H6 | 54.6° | 178.2° |
| C17 | N6 | C13 | H7 | 174.2° | 58.3° |
| N6 | C17 | H8 | H9 | 123.2° | 120.1° |
| N6 | C13 | C14 | C15 | 44.0° | 59.2° |
| N6 | C13 | C14 | H6 | 120.2° | 120.0° |
| N6 | C13 | C14 | H7 | 120.2° | 120.0° |
| N6 | C13 | C14 | H4 | 76.7° | 60.7° |
| N6 | C13 | C14 | H5 | 164.5° | 179.2° |
| N6 | C13 | H6 | H7 | 119.5° | 119.9° |
| C13 | N6 | C17 | H8 | 43.2° | 58.2° |
| C13 | N6 | C17 | H9 | 165.5° | 178.3° |
| C3 | C5 | H20 | H21 | 120.0° | 119.9° |
| C3 | C5 | H20 | H22 | 120.0° | 120.0° |
| C3 | C5 | H21 | H22 | 120.0° | 120.0° |
| C5 | C3 | C4 | H23 | 59.7° | 180.0° |
| C5 | C3 | C4 | H24 | 179.7° | 60.0° |
| C5 | C3 | C4 | H25 | 60.3° | 60.0° |
| C15 | C14 | C13 | H4 | 120.6° | 119.9° |
| C15 | C14 | C13 | H5 | 120.6° | 120.0° |
| C14 | C15 | C16 | H1 | 170.3° | 177.6° |
| C14 | C15 | O | H3 | 59.4° | 60.3° |
| C15 | C14 | H4 | H5 | 118.2° | 120.1° |
| C15 | C14 | C13 | H6 | 76.2° | 179.2° |
| C15 | C14 | C13 | H7 | 164.1° | 60.8° |
| C13 | C14 | C15 | H2 | 86.0° | 62.2° |
| C13 | C14 | H4 | H5 | 118.2° | 120.1° |
| C14 | C13 | H6 | H7 | 119.5° | 120.0° |
| H1 | C16 | C15 | H2 | 47.7° | 57.7° |
| H1 | C16 | C17 | H8 | 68.7° | 59.2° |
| H1 | C16 | C17 | H9 | 53.5° | 60.8° |
| H2 | C15 | O | H3 | 58.3° | 59.9° |
| H2 | C15 | C14 | H4 | 153.4° | 177.8° |
| H2 | C15 | C14 | H5 | 34.6° | 57.7° |
| H4 | C14 | C13 | H6 | 163.2° | 59.3° |
| H4 | C14 | C13 | H7 | 43.5° | 179.2° |
| H5 | C14 | C13 | H6 | 44.4° | 60.8° |
| H5 | C14 | C13 | H7 | 75.3° | 59.1° |
| H10 | C11 | C12 | H11 | 1.4° | 0.0° |
| H15 | N | C | H16 | 58.4° | 0.1° |
| H15 | N | C | H17 | 178.4° | 120.0° |
| H15 | N | C | H18 | 61.6° | 120.0° |
| H16 | C | H17 | H18 | 120.0° | 120.1° |
| H19 | C3 | C5 | H20 | 60.3° | 60.0° |
| H19 | C3 | C5 | H21 | 59.7° | 180.0° |
| H19 | C3 | C5 | H22 | 179.7° | 60.0° |
| H19 | C3 | C4 | H23 | 59.8° | 60.0° |
| H19 | C3 | C4 | H24 | 60.2° | 60.0° |
| H19 | C3 | C4 | H25 | 179.9° | 180.0° |
| H20 | C5 | H21 | H22 | 120.0° | 120.0° |
| H23 | C4 | H24 | H25 | 120.0° | 120.0° |
