19Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C15 | sing | 1.53Å | 1.52Å | |
| O18 | C15 | sing | 1.43Å | 1.45Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | C13 | sing | 1.53Å | 1.56Å | |
| C13 | N11 | sing | 1.46Å | 1.46Å | |
| C13 | C14 | sing | 1.53Å | 1.54Å | |
| N11 | C10 | sing | 1.35Å | 1.35Å | |
| C20 | C19 | sing | 1.53Å | 1.53Å | |
| C20 | C21 | sing | 1.53Å | 1.54Å | |
| O12 | C10 | doub | 1.22Å | 1.23Å | |
| C10 | C1 | sing | 1.47Å | 1.47Å | |
| C1 | C2 | doub | 1.36Å | 1.36Å | Aromatic |
| C1 | C4 | sing | 1.47Å | 1.47Å | Aromatic |
| C2 | N3 | sing | 1.35Å | 1.38Å | Aromatic |
| N9 | C4 | doub | 1.33Å | 1.32Å | Aromatic |
| N9 | C8 | sing | 1.32Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| C19 | C21 | sing | 1.53Å | 1.55Å | |
| C19 | C8 | sing | 1.51Å | 1.51Å | |
| C8 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| N3 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | N6 | doub | 1.33Å | 1.35Å | Aromatic |
| C7 | N6 | sing | 1.32Å | 1.33Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C7 | H3 | sing | 1.08Å | 1.08Å | |
| N11 | H4 | sing | 0.97Å | 1.00Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C14 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.09Å | 1.10Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C16 | H10 | sing | 1.09Å | 1.10Å | |
| C16 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C17 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.09Å | 1.10Å | |
| O18 | H15 | sing | 0.97Å | 0.95Å | |
| C19 | H16 | sing | 1.09Å | 1.10Å | |
| C20 | H17 | sing | 1.09Å | 1.10Å | |
| C20 | H18 | sing | 1.09Å | 1.10Å | |
| C21 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C17 | C15 | O18 | 110.7° | 109.4° |
| C17 | C15 | C16 | 104.4° | 109.5° |
| C17 | C15 | C13 | 110.3° | 109.5° |
| C15 | C17 | H12 | 109.5° | 109.5° |
| C15 | C17 | H13 | 109.5° | 109.5° |
| C15 | C17 | H14 | 109.5° | 109.5° |
| O18 | C15 | C16 | 110.1° | 109.5° |
| O18 | C15 | C13 | 108.3° | 109.4° |
| C15 | O18 | H15 | 109.5° | 114.0° |
| C16 | C15 | C13 | 113.1° | 109.5° |
| C15 | C16 | H9 | 109.5° | 109.5° |
| C15 | C16 | H10 | 109.5° | 109.5° |
| C15 | C16 | H11 | 109.5° | 109.5° |
| C15 | C13 | N11 | 106.4° | 109.5° |
| C15 | C13 | C14 | 111.4° | 109.5° |
| C15 | C13 | H5 | 109.2° | 109.4° |
| N11 | C13 | C14 | 109.9° | 109.5° |
| C13 | N11 | C10 | 123.7° | 120.0° |
| C13 | N11 | H4 | 118.2° | 120.0° |
| N11 | C13 | H5 | 110.5° | 109.5° |
| C14 | C13 | H5 | 109.4° | 109.5° |
| C13 | C14 | H6 | 109.5° | 109.5° |
| C13 | C14 | H7 | 109.5° | 109.5° |
| C13 | C14 | H8 | 109.5° | 109.5° |
| N11 | C10 | O12 | 122.8° | 120.0° |
| N11 | C10 | C1 | 114.2° | 120.0° |
| C10 | N11 | H4 | 118.1° | 120.0° |
| C19 | C20 | C21 | 60.6° | 60.0° |
| C20 | C19 | C21 | 59.9° | 60.0° |
| C20 | C19 | C8 | 118.8° | 117.5° |
| C20 | C19 | H16 | 116.4° | 117.6° |
| C19 | C20 | H17 | 119.9° | 117.5° |
| C19 | C20 | H18 | 119.9° | 117.5° |
| C20 | C21 | C19 | 59.5° | 60.0° |
| C21 | C20 | H17 | 119.9° | 117.5° |
| C21 | C20 | H18 | 119.9° | 117.6° |
| C20 | C21 | H19 | 120.1° | 117.5° |
| C20 | C21 | H20 | 120.1° | 117.6° |
| O12 | C10 | C1 | 123.0° | 120.0° |
| C10 | C1 | C2 | 129.2° | 126.8° |
| C10 | C1 | C4 | 123.8° | 126.7° |
| C2 | C1 | C4 | 106.9° | 106.5° |
| C1 | C2 | N3 | 109.5° | 109.8° |
| C1 | C2 | H1 | 125.2° | 125.1° |
| C1 | C4 | N9 | 133.5° | 134.1° |
| C1 | C4 | C5 | 106.8° | 105.8° |
| C2 | N3 | C5 | 110.3° | 110.5° |
| N3 | C2 | H1 | 125.2° | 125.1° |
| C2 | N3 | H2 | 124.8° | 124.8° |
| C4 | N9 | C8 | 120.4° | 119.7° |
| N9 | C4 | C5 | 119.7° | 120.1° |
| N9 | C8 | C19 | 120.2° | 119.9° |
| N9 | C8 | C7 | 120.5° | 120.3° |
| C4 | C5 | N3 | 106.4° | 107.4° |
| C4 | C5 | N6 | 119.3° | 119.4° |
| C21 | C19 | C8 | 116.7° | 117.5° |
| C21 | C19 | H16 | 116.2° | 117.5° |
| C19 | C21 | H19 | 120.1° | 117.5° |
| C19 | C21 | H20 | 120.1° | 117.5° |
| C19 | C8 | C7 | 119.4° | 119.8° |
| C8 | C19 | H16 | 116.7° | 115.5° |
| C8 | C7 | N6 | 119.9° | 120.6° |
| C8 | C7 | H3 | 120.1° | 119.7° |
| N3 | C5 | N6 | 134.3° | 133.2° |
| C5 | N3 | H2 | 124.9° | 124.7° |
| C5 | N6 | C7 | 120.3° | 119.9° |
| N6 | C7 | H3 | 120.0° | 119.7° |
| H6 | C14 | H7 | 109.5° | 109.4° |
| H6 | C14 | H8 | 109.4° | 109.5° |
| H7 | C14 | H8 | 109.5° | 109.5° |
| H9 | C16 | H10 | 109.5° | 109.4° |
| H9 | C16 | H11 | 109.5° | 109.5° |
| H10 | C16 | H11 | 109.5° | 109.4° |
| H12 | C17 | H13 | 109.5° | 109.4° |
| H12 | C17 | H14 | 109.5° | 109.5° |
| H13 | C17 | H14 | 109.5° | 109.4° |
| H17 | C20 | H18 | 109.5° | 115.6° |
| H19 | C21 | H20 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C17 | C15 | O18 | C16 | 114.9° | 120.0° |
| C17 | C15 | O18 | C13 | 121.0° | 120.0° |
| C17 | C15 | C16 | C13 | 119.9° | 120.1° |
| C17 | C15 | C13 | N11 | 65.0° | 180.0° |
| C17 | C15 | C13 | C14 | 175.2° | 59.9° |
| C17 | C15 | C13 | H5 | 54.3° | 60.0° |
| C17 | C15 | C16 | H9 | 180.0° | 60.0° |
| C17 | C15 | C16 | H10 | 60.0° | 60.0° |
| C17 | C15 | C16 | H11 | 60.0° | 179.9° |
| C15 | C17 | H12 | H13 | 120.0° | 120.0° |
| C15 | C17 | H12 | H14 | 120.0° | 120.0° |
| C15 | C17 | H13 | H14 | 120.0° | 120.0° |
| C17 | C15 | O18 | H15 | 180.0° | 180.0° |
| O18 | C15 | C16 | C13 | 121.3° | 120.0° |
| O18 | C15 | C13 | N11 | 173.7° | 60.0° |
| O18 | C15 | C13 | C14 | 54.0° | 60.0° |
| O18 | C15 | C13 | H5 | 67.0° | 180.0° |
| O18 | C15 | C16 | H9 | 61.2° | 180.0° |
| O18 | C15 | C16 | H10 | 178.8° | 60.0° |
| O18 | C15 | C16 | H11 | 58.8° | 60.0° |
| O18 | C15 | C17 | H12 | 180.0° | 60.0° |
| O18 | C15 | C17 | H13 | 60.0° | 60.0° |
| O18 | C15 | C17 | H14 | 60.0° | 180.0° |
| C16 | C15 | C13 | N11 | 51.5° | 60.0° |
| C16 | C15 | C13 | C14 | 68.3° | 180.0° |
| C16 | C15 | C13 | H5 | 170.7° | 60.0° |
| C15 | C16 | H9 | H10 | 120.0° | 120.0° |
| C15 | C16 | H9 | H11 | 120.0° | 120.0° |
| C15 | C16 | H10 | H11 | 120.0° | 120.0° |
| C16 | C15 | C17 | H12 | 61.6° | 180.0° |
| C16 | C15 | C17 | H13 | 178.4° | 60.0° |
| C16 | C15 | C17 | H14 | 58.4° | 60.0° |
| C16 | C15 | O18 | H15 | 65.1° | 60.0° |
| C15 | C13 | N11 | C14 | 120.7° | 120.0° |
| C15 | C13 | N11 | H5 | 118.4° | 120.0° |
| C15 | C13 | C14 | H5 | 120.8° | 119.9° |
| C15 | C13 | N11 | C10 | 109.3° | 155.0° |
| C15 | C13 | N11 | H4 | 70.7° | 25.1° |
| C15 | C13 | C14 | H6 | 180.0° | 60.0° |
| C15 | C13 | C14 | H7 | 60.0° | 179.9° |
| C15 | C13 | C14 | H8 | 60.0° | 60.1° |
| C13 | C15 | C16 | H9 | 60.1° | 60.1° |
| C13 | C15 | C16 | H10 | 59.9° | 180.0° |
| C13 | C15 | C16 | H11 | 179.9° | 60.0° |
| C13 | C15 | C17 | H12 | 60.2° | 60.0° |
| C13 | C15 | C17 | H13 | 59.8° | 180.0° |
| C13 | C15 | C17 | H14 | 179.8° | 60.1° |
| C13 | C15 | O18 | H15 | 59.0° | 60.0° |
| N11 | C13 | C14 | H5 | 121.5° | 120.1° |
| C13 | N11 | C10 | H4 | 180.0° | 179.9° |
| C13 | N11 | C10 | O12 | 2.3° | 0.1° |
| C13 | N11 | C10 | C1 | 177.2° | 180.0° |
| N11 | C13 | C14 | H6 | 62.3° | 180.0° |
| N11 | C13 | C14 | H7 | 57.7° | 60.0° |
| N11 | C13 | C14 | H8 | 177.7° | 60.0° |
| C14 | C13 | N11 | C10 | 129.9° | 85.0° |
| C14 | C13 | N11 | H4 | 50.1° | 94.9° |
| C13 | C14 | H6 | H7 | 120.0° | 120.0° |
| C13 | C14 | H6 | H8 | 120.0° | 120.1° |
| C13 | C14 | H7 | H8 | 120.0° | 120.0° |
| N11 | C10 | O12 | C1 | 179.5° | 179.9° |
| N11 | C10 | C1 | C2 | 173.9° | 0.1° |
| N11 | C10 | C1 | C4 | 5.0° | 179.8° |
| C10 | N11 | C13 | H5 | 9.1° | 35.0° |
| C19 | C20 | C21 | H17 | 109.6° | 107.5° |
| C19 | C20 | C21 | H18 | 109.6° | 107.4° |
| C20 | C19 | C8 | N9 | 47.5° | 146.4° |
| C20 | C19 | C21 | C8 | 109.3° | 107.5° |
| C20 | C19 | C21 | H16 | 106.8° | 107.6° |
| C20 | C19 | C8 | H16 | 147.7° | 145.7° |
| C20 | C19 | C8 | C7 | 132.9° | 33.6° |
| C19 | C20 | H17 | H18 | 144.4° | 145.6° |
| C19 | C20 | C21 | H19 | 109.3° | 107.5° |
| C19 | C20 | C21 | H20 | 109.3° | 107.5° |
| C21 | C20 | H17 | H18 | 144.4° | 145.8° |
| C20 | C21 | H19 | H20 | 145.0° | 145.8° |
| O12 | C10 | C1 | C2 | 5.6° | 180.0° |
| O12 | C10 | C1 | C4 | 175.5° | 0.3° |
| O12 | C10 | N11 | H4 | 177.7° | 180.0° |
| C10 | C1 | C2 | C4 | 179.0° | 179.7° |
| C10 | C1 | C2 | N3 | 179.1° | 179.7° |
| C10 | C1 | C4 | N9 | 1.0° | 0.2° |
| C10 | C1 | C4 | C5 | 179.4° | 179.7° |
| C10 | C1 | C2 | H1 | 0.9° | 0.3° |
| C1 | C10 | N11 | H4 | 2.8° | 0.1° |
| C1 | C2 | N3 | H1 | 180.0° | 179.9° |
| C2 | C1 | C4 | N9 | 179.9° | 179.9° |
| C2 | C1 | C4 | C5 | 0.3° | 0.0° |
| C1 | C2 | N3 | C5 | 0.2° | 0.0° |
| C1 | C2 | N3 | H2 | 179.8° | 180.0° |
| C4 | C1 | C2 | N3 | 0.1° | 0.0° |
| C1 | C4 | N9 | C5 | 179.5° | 179.9° |
| C1 | C4 | N9 | C8 | 179.6° | 180.0° |
| C1 | C4 | C5 | N3 | 0.4° | 0.0° |
| C1 | C4 | C5 | N6 | 179.2° | 180.0° |
| C4 | C1 | C2 | H1 | 179.9° | 179.9° |
| C2 | N3 | C5 | C4 | 0.4° | 0.0° |
| C2 | N3 | C5 | H2 | 180.0° | 180.0° |
| C2 | N3 | C5 | N6 | 179.2° | 180.0° |
| C4 | N9 | C8 | C19 | 179.8° | 179.9° |
| C4 | N9 | C8 | C7 | 0.7° | 0.1° |
| N9 | C4 | C5 | N3 | 180.0° | 180.0° |
| N9 | C4 | C5 | N6 | 0.4° | 0.1° |
| C8 | N9 | C4 | C5 | 0.1° | 0.1° |
| N9 | C8 | C19 | C21 | 21.1° | 145.0° |
| N9 | C8 | C19 | C7 | 179.5° | 180.0° |
| N9 | C8 | C7 | N6 | 0.7° | 0.0° |
| N9 | C8 | C7 | H3 | 179.3° | 180.0° |
| N9 | C8 | C19 | H16 | 164.7° | 0.7° |
| C4 | C5 | N3 | N6 | 179.5° | 180.0° |
| C4 | C5 | N6 | C7 | 0.4° | 0.0° |
| C4 | C5 | N3 | H2 | 179.6° | 180.0° |
| C21 | C19 | C8 | H16 | 143.7° | 145.6° |
| C21 | C19 | C8 | C7 | 158.5° | 35.0° |
| C19 | C21 | H19 | H20 | 145.0° | 145.7° |
| C19 | C8 | C7 | N6 | 179.8° | 180.0° |
| C19 | C8 | C7 | H3 | 0.2° | 0.0° |
| C8 | C19 | C20 | H17 | 144.5° | 145.0° |
| C8 | C19 | C20 | H18 | 3.7° | 0.1° |
| C8 | C19 | C21 | H19 | 141.3° | 0.0° |
| C8 | C19 | C21 | H20 | 0.0° | 144.9° |
| C8 | C7 | N6 | C5 | 0.1° | 0.0° |
| C8 | C7 | N6 | H3 | 180.0° | 180.0° |
| C7 | C8 | C19 | H16 | 14.8° | 179.3° |
| N3 | C5 | N6 | C7 | 179.9° | 180.0° |
| C5 | N3 | C2 | H1 | 179.8° | 179.9° |
| N6 | C5 | N3 | H2 | 0.8° | 0.0° |
| C5 | N6 | C7 | H3 | 179.8° | 180.0° |
| H1 | C2 | N3 | H2 | 0.2° | 0.1° |
| H4 | N11 | C13 | H5 | 170.9° | 145.0° |
| H5 | C13 | C14 | H6 | 59.2° | 59.9° |
| H5 | C13 | C14 | H7 | 179.2° | 60.0° |
| H5 | C13 | C14 | H8 | 60.8° | 180.0° |
| H6 | C14 | H7 | H8 | 120.0° | 120.0° |
| H9 | C16 | H10 | H11 | 120.0° | 120.0° |
| H12 | C17 | H13 | H14 | 120.0° | 120.0° |
| H16 | C19 | C20 | H17 | 3.3° | 0.0° |
| H16 | C19 | C20 | H18 | 144.1° | 145.0° |
| H16 | C19 | C21 | H19 | 2.6° | 145.0° |
| H16 | C19 | C21 | H20 | 143.9° | 0.0° |
| H17 | C20 | C21 | H19 | 0.3° | 145.1° |
| H17 | C20 | C21 | H20 | 141.0° | 0.0° |
| H18 | C20 | C21 | H19 | 141.0° | 0.0° |
| H18 | C20 | C21 | H20 | 0.3° | 145.1° |
