1DT
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C17 | C14 | sing | 1.53Å | 1.53Å | |
| C16 | C14 | sing | 1.53Å | 1.52Å | |
| C14 | C13 | sing | 1.53Å | 1.54Å | |
| C21 | C20 | doub | 1.38Å | 1.42Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N11 | sing | 1.47Å | 1.48Å | |
| C13 | C15 | sing | 1.53Å | 1.57Å | |
| C22 | C23 | doub | 1.38Å | 1.40Å | Aromatic |
| O12 | C10 | doub | 1.22Å | 1.21Å | |
| N11 | C10 | sing | 1.35Å | 1.36Å | |
| C10 | C1 | sing | 1.47Å | 1.44Å | |
| C19 | O18 | sing | 1.36Å | 1.40Å | |
| C19 | C24 | doub | 1.39Å | 1.43Å | Aromatic |
| C1 | C4 | sing | 1.47Å | 1.45Å | Aromatic |
| C1 | C2 | doub | 1.37Å | 1.41Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.41Å | Aromatic |
| N9 | C4 | doub | 1.33Å | 1.38Å | Aromatic |
| N9 | C8 | sing | 1.32Å | 1.32Å | Aromatic |
| C4 | C5 | sing | 1.41Å | 1.42Å | Aromatic |
| C2 | N3 | sing | 1.35Å | 1.35Å | Aromatic |
| C8 | O18 | sing | 1.36Å | 1.37Å | |
| C8 | C7 | doub | 1.39Å | 1.41Å | Aromatic |
| C5 | N3 | sing | 1.38Å | 1.37Å | Aromatic |
| C5 | N6 | doub | 1.33Å | 1.34Å | Aromatic |
| C7 | N6 | sing | 1.32Å | 1.32Å | 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 | |
| C15 | H7 | sing | 1.09Å | 1.10Å | |
| C15 | H8 | sing | 1.09Å | 1.10Å | |
| C15 | 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 | |
| C20 | H14 | sing | 1.08Å | 1.08Å | |
| C21 | H15 | sing | 1.08Å | 1.08Å | |
| C22 | H16 | sing | 1.08Å | 1.08Å | |
| C23 | H17 | sing | 1.08Å | 1.08Å | |
| C24 | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C14 | 59.7° | 60.0° |
| C17 | C16 | C14 | 60.6° | 60.0° |
| C17 | C16 | H10 | 119.9° | 117.5° |
| C17 | C16 | H11 | 119.9° | 117.6° |
| C16 | C17 | H12 | 120.1° | 117.5° |
| C16 | C17 | H13 | 120.1° | 117.5° |
| C17 | C14 | C16 | 59.8° | 60.0° |
| C17 | C14 | C13 | 122.5° | 117.5° |
| C17 | C14 | H6 | 115.1° | 117.5° |
| C14 | C17 | H12 | 120.0° | 117.5° |
| C14 | C17 | H13 | 120.1° | 117.6° |
| C16 | C14 | C13 | 117.8° | 117.5° |
| C16 | C14 | H6 | 115.3° | 117.5° |
| C14 | C16 | H10 | 119.9° | 117.5° |
| C14 | C16 | H11 | 119.9° | 117.5° |
| C14 | C13 | N11 | 114.3° | 109.5° |
| C14 | C13 | C15 | 112.1° | 109.5° |
| C14 | C13 | H5 | 107.5° | 109.4° |
| C13 | C14 | H6 | 115.0° | 115.6° |
| C20 | C21 | C22 | 121.0° | 120.1° |
| C21 | C20 | C19 | 120.7° | 119.9° |
| C21 | C20 | H14 | 119.7° | 120.0° |
| C20 | C21 | H15 | 119.5° | 120.0° |
| C21 | C22 | C23 | 118.7° | 120.1° |
| C22 | C21 | H15 | 119.5° | 120.0° |
| C21 | C22 | H16 | 120.7° | 119.9° |
| C20 | C19 | O18 | 123.6° | 120.1° |
| C20 | C19 | C24 | 118.0° | 119.9° |
| C19 | C20 | H14 | 119.6° | 120.0° |
| N11 | C13 | C15 | 107.2° | 109.5° |
| C13 | N11 | C10 | 126.9° | 120.0° |
| C13 | N11 | H4 | 116.6° | 120.0° |
| N11 | C13 | H5 | 108.3° | 109.5° |
| C15 | C13 | H5 | 107.2° | 109.5° |
| C13 | C15 | H7 | 109.5° | 109.5° |
| C13 | C15 | H8 | 109.5° | 109.5° |
| C13 | C15 | H9 | 109.5° | 109.4° |
| C22 | C23 | C24 | 121.1° | 120.1° |
| C23 | C22 | H16 | 120.6° | 119.9° |
| C22 | C23 | H17 | 119.4° | 120.0° |
| O12 | C10 | N11 | 120.7° | 120.0° |
| O12 | C10 | C1 | 122.9° | 120.0° |
| N11 | C10 | C1 | 116.4° | 120.0° |
| C10 | N11 | H4 | 116.5° | 120.0° |
| C10 | C1 | C4 | 123.6° | 126.8° |
| C10 | C1 | C2 | 128.3° | 126.7° |
| O18 | C19 | C24 | 117.8° | 120.0° |
| C19 | O18 | C8 | 117.7° | 118.0° |
| C19 | C24 | C23 | 120.3° | 119.9° |
| C19 | C24 | H18 | 119.9° | 120.0° |
| C4 | C1 | C2 | 108.1° | 106.5° |
| C1 | C4 | N9 | 136.0° | 133.9° |
| C1 | C4 | C5 | 104.7° | 105.8° |
| C1 | C2 | N3 | 107.1° | 109.7° |
| C1 | C2 | H1 | 126.4° | 125.1° |
| C24 | C23 | H17 | 119.5° | 119.9° |
| C23 | C24 | H18 | 119.8° | 120.1° |
| C4 | N9 | C8 | 118.1° | 119.6° |
| N9 | C4 | C5 | 119.2° | 120.2° |
| N9 | C8 | O18 | 122.9° | 119.9° |
| N9 | C8 | C7 | 121.7° | 120.1° |
| C4 | C5 | N3 | 108.4° | 107.5° |
| C4 | C5 | N6 | 121.0° | 119.5° |
| C2 | N3 | C5 | 111.6° | 110.5° |
| N3 | C2 | H1 | 126.4° | 125.1° |
| C2 | N3 | H2 | 124.2° | 124.8° |
| O18 | C8 | C7 | 115.0° | 119.9° |
| C8 | C7 | N6 | 120.8° | 120.5° |
| C8 | C7 | H3 | 119.6° | 119.8° |
| N3 | C5 | N6 | 130.6° | 133.1° |
| C5 | N3 | H2 | 124.2° | 124.7° |
| C5 | N6 | C7 | 119.0° | 120.0° |
| N6 | C7 | H3 | 119.6° | 119.7° |
| H7 | C15 | H8 | 109.5° | 109.4° |
| H7 | C15 | H9 | 109.5° | 109.5° |
| H8 | C15 | H9 | 109.5° | 109.5° |
| H10 | C16 | H11 | 109.5° | 115.5° |
| H12 | C17 | H13 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C14 | H12 | 109.4° | 107.5° |
| C16 | C17 | C14 | H13 | 109.4° | 107.5° |
| C17 | C16 | C14 | H10 | 109.6° | 107.5° |
| C17 | C16 | C14 | H11 | 109.7° | 107.5° |
| C16 | C17 | C14 | C13 | 105.5° | 107.5° |
| C16 | C17 | C14 | H6 | 105.9° | 107.5° |
| C17 | C16 | H10 | H11 | 144.4° | 145.7° |
| C16 | C17 | H12 | H13 | 144.9° | 145.7° |
| C17 | C14 | C13 | H6 | 148.6° | 145.7° |
| C17 | C14 | C13 | N11 | 28.9° | 111.3° |
| C17 | C14 | C13 | C15 | 151.2° | 8.8° |
| C17 | C14 | C13 | H5 | 91.3° | 128.8° |
| C14 | C17 | H12 | H13 | 144.9° | 145.7° |
| C16 | C14 | C13 | H6 | 141.3° | 145.6° |
| C16 | C14 | C13 | N11 | 41.2° | 179.9° |
| C16 | C14 | C13 | C15 | 81.0° | 59.9° |
| C16 | C14 | C13 | H5 | 161.4° | 60.1° |
| C14 | C16 | H10 | H11 | 144.4° | 145.7° |
| C14 | C13 | N11 | C15 | 124.9° | 120.0° |
| C14 | C13 | N11 | H5 | 119.8° | 119.9° |
| C14 | C13 | C15 | H5 | 117.8° | 120.0° |
| C14 | C13 | N11 | C10 | 90.9° | 155.0° |
| C14 | C13 | N11 | H4 | 89.1° | 25.1° |
| C14 | C13 | C15 | H7 | 180.0° | 60.0° |
| C14 | C13 | C15 | H8 | 60.0° | 60.0° |
| C14 | C13 | C15 | H9 | 60.0° | 180.0° |
| C13 | C14 | C16 | H10 | 3.8° | 145.0° |
| C13 | C14 | C16 | H11 | 137.0° | 0.0° |
| C13 | C14 | C17 | H12 | 145.1° | 0.0° |
| C13 | C14 | C17 | H13 | 3.8° | 145.0° |
| C20 | C21 | C22 | H15 | 180.0° | 179.9° |
| C21 | C20 | C19 | H14 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.4° | 0.0° |
| C21 | C20 | C19 | O18 | 175.1° | 180.0° |
| C21 | C20 | C19 | C24 | 4.8° | 0.3° |
| C20 | C21 | C22 | H16 | 179.6° | 180.0° |
| C22 | C21 | C20 | C19 | 2.0° | 0.0° |
| C21 | C22 | C23 | H16 | 180.0° | 180.0° |
| C21 | C22 | C23 | C24 | 0.1° | 0.3° |
| C22 | C21 | C20 | H14 | 178.0° | 179.9° |
| C21 | C22 | C23 | H17 | 179.9° | 180.0° |
| C20 | C19 | O18 | C24 | 170.3° | 179.7° |
| C20 | C19 | C24 | C23 | 5.3° | 0.6° |
| C20 | C19 | O18 | C8 | 46.5° | 77.1° |
| C19 | C20 | C21 | H15 | 178.0° | 179.9° |
| C20 | C19 | C24 | H18 | 174.7° | 179.7° |
| N11 | C13 | C15 | H5 | 116.0° | 120.0° |
| C13 | N11 | C10 | O12 | 2.2° | 0.0° |
| C13 | N11 | C10 | H4 | 180.0° | 179.9° |
| C13 | N11 | C10 | C1 | 179.6° | 180.0° |
| N11 | C13 | C14 | H6 | 177.5° | 34.4° |
| N11 | C13 | C15 | H7 | 53.8° | 60.1° |
| N11 | C13 | C15 | H8 | 66.2° | 180.0° |
| N11 | C13 | C15 | H9 | 173.8° | 60.0° |
| C15 | C13 | N11 | C10 | 144.1° | 85.0° |
| C15 | C13 | N11 | H4 | 35.9° | 94.9° |
| C15 | C13 | C14 | H6 | 60.3° | 154.5° |
| C13 | C15 | H7 | H8 | 120.0° | 120.0° |
| C13 | C15 | H7 | H9 | 120.0° | 120.0° |
| C13 | C15 | H8 | H9 | 120.0° | 120.0° |
| C22 | C23 | C24 | C19 | 3.0° | 0.6° |
| C22 | C23 | C24 | H17 | 180.0° | 179.7° |
| C23 | C22 | C21 | H15 | 179.6° | 179.9° |
| C22 | C23 | C24 | H18 | 177.0° | 179.7° |
| O12 | C10 | N11 | C1 | 178.3° | 180.0° |
| O12 | C10 | C1 | C4 | 179.1° | 0.0° |
| O12 | C10 | C1 | C2 | 1.3° | 179.7° |
| O12 | C10 | N11 | H4 | 177.9° | 180.0° |
| N11 | C10 | C1 | C4 | 0.8° | 180.0° |
| N11 | C10 | C1 | C2 | 179.5° | 0.3° |
| C10 | N11 | C13 | H5 | 28.8° | 35.1° |
| C10 | C1 | C4 | C2 | 179.7° | 179.8° |
| C10 | C1 | C4 | N9 | 0.8° | 0.2° |
| C10 | C1 | C4 | C5 | 177.9° | 179.8° |
| C10 | C1 | C2 | N3 | 178.4° | 179.8° |
| C10 | C1 | C2 | H1 | 1.6° | 0.2° |
| C1 | C10 | N11 | H4 | 0.4° | 0.0° |
| O18 | C19 | C24 | C23 | 176.1° | 179.7° |
| C19 | O18 | C8 | N9 | 11.7° | 4.9° |
| C19 | O18 | C8 | C7 | 175.6° | 175.1° |
| O18 | C19 | C20 | H14 | 4.9° | 0.1° |
| O18 | C19 | C24 | H18 | 3.9° | 0.0° |
| C19 | C24 | C23 | H18 | 180.0° | 179.7° |
| C24 | C19 | O18 | C8 | 143.2° | 103.2° |
| C24 | C19 | C20 | H14 | 175.2° | 179.8° |
| C19 | C24 | C23 | H17 | 177.0° | 179.7° |
| C1 | C4 | N9 | C5 | 178.6° | 180.0° |
| C1 | C4 | N9 | C8 | 176.8° | 180.0° |
| C4 | C1 | C2 | N3 | 1.3° | 0.1° |
| C1 | C4 | C5 | N3 | 1.6° | 0.0° |
| C1 | C4 | C5 | N6 | 179.7° | 180.0° |
| C4 | C1 | C2 | H1 | 178.7° | 180.0° |
| C2 | C1 | C4 | N9 | 179.5° | 180.0° |
| C2 | C1 | C4 | C5 | 1.8° | 0.0° |
| C1 | C2 | N3 | H1 | 180.0° | 180.0° |
| C1 | C2 | N3 | C5 | 0.3° | 0.1° |
| C1 | C2 | N3 | H2 | 179.8° | 180.0° |
| C24 | C23 | C22 | H16 | 179.9° | 179.7° |
| C4 | N9 | C8 | O18 | 176.6° | 180.0° |
| C4 | N9 | C8 | C7 | 4.4° | 0.0° |
| N9 | C4 | C5 | N3 | 179.4° | 180.0° |
| N9 | C4 | C5 | N6 | 0.7° | 0.0° |
| C8 | N9 | C4 | C5 | 1.8° | 0.0° |
| N9 | C8 | O18 | C7 | 172.7° | 180.0° |
| N9 | C8 | C7 | N6 | 4.5° | 0.0° |
| N9 | C8 | C7 | H3 | 175.5° | 180.0° |
| C4 | C5 | N3 | C2 | 0.9° | 0.0° |
| C4 | C5 | N3 | N6 | 178.5° | 180.0° |
| C4 | C5 | N6 | C7 | 0.6° | 0.0° |
| C4 | C5 | N3 | H2 | 179.1° | 180.0° |
| C2 | N3 | C5 | H2 | 180.0° | 180.0° |
| C2 | N3 | C5 | N6 | 179.4° | 180.0° |
| O18 | C8 | C7 | N6 | 177.4° | 180.0° |
| O18 | C8 | C7 | H3 | 2.6° | 0.0° |
| C8 | C7 | N6 | C5 | 1.9° | 0.0° |
| C8 | C7 | N6 | H3 | 180.0° | 180.0° |
| N3 | C5 | N6 | C7 | 179.0° | 180.0° |
| C5 | N3 | C2 | H1 | 179.7° | 180.0° |
| N6 | C5 | N3 | H2 | 0.6° | 0.0° |
| C5 | N6 | C7 | H3 | 178.2° | 179.9° |
| H1 | C2 | N3 | H2 | 0.3° | 0.0° |
| H4 | N11 | C13 | H5 | 151.2° | 145.0° |
| H5 | C13 | C14 | H6 | 57.3° | 85.5° |
| H5 | C13 | C15 | H7 | 62.2° | 179.9° |
| H5 | C13 | C15 | H8 | 177.8° | 60.0° |
| H5 | C13 | C15 | H9 | 57.8° | 60.0° |
| H6 | C14 | C16 | H10 | 144.9° | 0.0° |
| H6 | C14 | C16 | H11 | 4.2° | 145.0° |
| H6 | C14 | C17 | H12 | 3.5° | 145.1° |
| H6 | C14 | C17 | H13 | 144.7° | 0.0° |
| H7 | C15 | H8 | H9 | 120.0° | 120.0° |
| H10 | C16 | C17 | H12 | 141.0° | 145.0° |
| H10 | C16 | C17 | H13 | 0.2° | 0.0° |
| H11 | C16 | C17 | H12 | 0.2° | 0.0° |
| H11 | C16 | C17 | H13 | 141.0° | 144.9° |
| H14 | C20 | C21 | H15 | 2.0° | 0.0° |
| H15 | C21 | C22 | H16 | 0.4° | 0.1° |
| H16 | C22 | C23 | H17 | 0.1° | 0.0° |
| H17 | C23 | C24 | H18 | 3.0° | 0.0° |
