19X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O29 | C28 | doub | 1.22Å | 1.29Å | |
| C28 | N27 | sing | 1.35Å | 1.37Å | |
| C28 | C22 | sing | 1.49Å | 1.47Å | |
| N27 | C26 | doub | 1.31Å | 1.49Å | |
| C22 | C21 | doub | 1.37Å | 1.37Å | Aromatic |
| C22 | C23 | sing | 1.41Å | 1.47Å | Aromatic |
| C21 | C20 | sing | 1.41Å | 1.40Å | Aromatic |
| C26 | C23 | sing | 1.47Å | 1.46Å | |
| C23 | C24 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | S19 | sing | 1.76Å | 1.70Å | |
| C20 | C25 | doub | 1.39Å | 1.40Å | Aromatic |
| S19 | C10 | sing | 1.76Å | 1.70Å | |
| C24 | C25 | sing | 1.39Å | 1.41Å | Aromatic |
| C10 | N11 | doub | 1.32Å | 1.35Å | Aromatic |
| C10 | N9 | sing | 1.33Å | 1.34Å | Aromatic |
| N11 | C2 | sing | 1.33Å | 1.33Å | Aromatic |
| N9 | C8 | doub | 1.33Å | 1.34Å | Aromatic |
| C2 | N1 | sing | 1.37Å | 1.35Å | Aromatic |
| C2 | C3 | doub | 1.41Å | 1.48Å | Aromatic |
| C14 | N13 | sing | 1.49Å | 1.45Å | |
| C14 | C15 | sing | 1.55Å | 1.52Å | |
| C8 | C3 | sing | 1.40Å | 1.49Å | Aromatic |
| C8 | N13 | sing | 1.38Å | 1.37Å | |
| N1 | C5 | sing | 1.37Å | 1.33Å | Aromatic |
| C3 | C4 | sing | 1.46Å | 1.45Å | Aromatic |
| N13 | C17 | sing | 1.48Å | 1.48Å | |
| C15 | C16 | sing | 1.55Å | 1.53Å | |
| C5 | C4 | doub | 1.34Å | 1.46Å | Aromatic |
| C5 | C6 | sing | 1.51Å | 1.52Å | |
| C4 | CL1 | sing | 1.74Å | 1.79Å | |
| C17 | C16 | sing | 1.54Å | 1.53Å | |
| C16 | N18 | sing | 1.47Å | 1.49Å | |
| C7 | C6 | sing | 1.53Å | 1.52Å | |
| C21 | H1 | sing | 1.08Å | 1.08Å | |
| C26 | H2 | sing | 1.08Å | 1.08Å | |
| C24 | H3 | sing | 1.08Å | 1.08Å | |
| C25 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.09Å | 1.10Å | |
| C17 | H6 | sing | 1.09Å | 1.10Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| N18 | H8 | sing | 1.01Å | 1.00Å | |
| N18 | H9 | sing | 1.01Å | 1.00Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| N1 | H15 | sing | 0.97Å | 1.00Å | |
| C6 | H16 | sing | 1.09Å | 1.10Å | |
| C6 | H17 | sing | 1.09Å | 1.10Å | |
| C7 | H18 | sing | 1.09Å | 1.10Å | |
| C7 | H19 | sing | 1.09Å | 1.10Å | |
| C7 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O29 | C28 | N27 | 126.8° | 126.1° |
| O29 | C28 | C22 | 119.0° | 126.0° |
| N27 | C28 | C22 | 114.2° | 107.9° |
| C28 | N27 | C26 | 108.3° | 111.9° |
| C28 | C22 | C21 | 134.8° | 134.8° |
| C28 | C22 | C23 | 101.2° | 105.0° |
| N27 | C26 | C23 | 103.8° | 109.5° |
| N27 | C26 | H2 | 128.1° | 125.2° |
| C21 | C22 | C23 | 124.0° | 120.1° |
| C22 | C21 | C20 | 115.8° | 119.6° |
| C22 | C21 | H1 | 122.1° | 120.2° |
| C22 | C23 | C26 | 112.5° | 105.7° |
| C22 | C23 | C24 | 118.8° | 119.9° |
| C21 | C20 | S19 | 117.1° | 119.9° |
| C21 | C20 | C25 | 121.1° | 120.2° |
| C20 | C21 | H1 | 122.1° | 120.2° |
| C26 | C23 | C24 | 128.7° | 134.4° |
| C23 | C26 | H2 | 128.1° | 125.2° |
| C23 | C24 | C25 | 117.0° | 119.8° |
| C23 | C24 | H3 | 121.5° | 120.1° |
| S19 | C20 | C25 | 121.7° | 119.9° |
| C20 | S19 | C10 | 110.9° | 100.0° |
| C20 | C25 | C24 | 123.3° | 120.4° |
| C20 | C25 | H4 | 118.3° | 119.8° |
| S19 | C10 | N11 | 115.2° | 118.8° |
| S19 | C10 | N9 | 119.9° | 118.7° |
| C25 | C24 | H3 | 121.5° | 120.1° |
| C24 | C25 | H4 | 118.4° | 119.8° |
| N11 | C10 | N9 | 124.8° | 122.5° |
| C10 | N11 | C2 | 121.1° | 120.7° |
| C10 | N9 | C8 | 122.2° | 121.0° |
| N11 | C2 | N1 | 131.3° | 134.2° |
| N11 | C2 | C3 | 116.4° | 118.6° |
| N9 | C8 | C3 | 115.1° | 118.4° |
| N9 | C8 | N13 | 116.7° | 120.8° |
| N1 | C2 | C3 | 112.2° | 107.2° |
| C2 | N1 | C5 | 113.2° | 110.0° |
| C2 | N1 | H15 | 123.4° | 125.0° |
| C2 | C3 | C8 | 120.2° | 118.8° |
| C2 | C3 | C4 | 97.6° | 106.3° |
| N13 | C14 | C15 | 101.7° | 103.2° |
| C14 | N13 | C8 | 119.9° | 111.0° |
| C14 | N13 | C17 | 115.0° | 105.8° |
| N13 | C14 | H13 | 111.4° | 110.7° |
| N13 | C14 | H14 | 111.4° | 110.6° |
| C14 | C15 | C16 | 110.7° | 102.9° |
| C14 | C15 | H11 | 109.2° | 110.7° |
| C14 | C15 | H12 | 109.2° | 110.8° |
| C15 | C14 | H13 | 111.4° | 110.7° |
| C15 | C14 | H14 | 111.4° | 110.7° |
| C3 | C8 | N13 | 127.6° | 120.8° |
| C8 | C3 | C4 | 142.1° | 134.9° |
| C8 | N13 | C17 | 123.0° | 111.0° |
| N1 | C5 | C4 | 103.0° | 109.7° |
| N1 | C5 | C6 | 130.4° | 125.1° |
| C5 | N1 | H15 | 123.4° | 125.0° |
| C3 | C4 | C5 | 113.9° | 106.8° |
| C3 | C4 | CL1 | 125.5° | 126.6° |
| N13 | C17 | C16 | 103.8° | 107.0° |
| N13 | C17 | H5 | 110.9° | 109.9° |
| N13 | C17 | H6 | 110.8° | 109.9° |
| C15 | C16 | C17 | 103.2° | 105.2° |
| C15 | C16 | N18 | 108.1° | 110.3° |
| C15 | C16 | H7 | 110.6° | 110.4° |
| C16 | C15 | H11 | 109.2° | 110.8° |
| C16 | C15 | H12 | 109.2° | 110.7° |
| C4 | C5 | C6 | 126.4° | 125.2° |
| C5 | C4 | CL1 | 120.2° | 126.6° |
| C5 | C6 | C7 | 111.7° | 109.4° |
| C5 | C6 | H16 | 108.9° | 109.5° |
| C5 | C6 | H17 | 108.9° | 109.4° |
| C17 | C16 | N18 | 112.8° | 110.3° |
| C16 | C17 | H5 | 110.9° | 109.9° |
| C16 | C17 | H6 | 110.9° | 109.9° |
| C17 | C16 | H7 | 110.6° | 110.3° |
| N18 | C16 | H7 | 111.2° | 110.2° |
| C16 | N18 | H8 | 109.5° | 111.0° |
| C16 | N18 | H9 | 109.5° | 111.0° |
| C7 | C6 | H16 | 108.9° | 109.5° |
| C7 | C6 | H17 | 108.9° | 109.5° |
| C6 | C7 | H18 | 109.5° | 109.5° |
| C6 | C7 | H19 | 109.5° | 109.5° |
| C6 | C7 | H20 | 109.4° | 109.5° |
| H5 | C17 | H6 | 109.5° | 110.0° |
| H8 | N18 | H9 | 109.5° | 111.0° |
| H11 | C15 | H12 | 109.5° | 110.7° |
| H13 | C14 | H14 | 109.5° | 110.7° |
| H16 | C6 | H17 | 109.5° | 109.5° |
| H18 | C7 | H19 | 109.4° | 109.5° |
| H18 | C7 | H20 | 109.5° | 109.4° |
| H19 | C7 | H20 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O29 | C28 | N27 | C22 | 179.7° | 179.7° |
| O29 | C28 | N27 | C26 | 179.2° | 180.0° |
| O29 | C28 | C22 | C21 | 1.7° | 0.1° |
| O29 | C28 | C22 | C23 | 179.6° | 180.0° |
| N27 | C28 | C22 | C21 | 178.5° | 179.8° |
| N27 | C28 | C22 | C23 | 0.6° | 0.3° |
| C28 | N27 | C26 | C23 | 1.0° | 0.2° |
| C28 | N27 | C26 | H2 | 179.0° | 180.0° |
| C22 | C28 | N27 | C26 | 1.1° | 0.3° |
| C28 | C22 | C21 | C23 | 177.5° | 179.9° |
| C28 | C22 | C21 | C20 | 178.5° | 180.0° |
| C28 | C22 | C23 | C26 | 0.0° | 0.2° |
| C28 | C22 | C23 | C24 | 178.9° | 180.0° |
| C28 | C22 | C21 | H1 | 1.5° | 0.1° |
| N27 | C26 | C23 | C22 | 0.6° | 0.0° |
| N27 | C26 | C23 | H2 | 180.0° | 179.8° |
| N27 | C26 | C23 | C24 | 179.3° | 179.8° |
| C22 | C21 | C20 | H1 | 180.0° | 180.0° |
| C21 | C22 | C23 | C26 | 178.2° | 179.9° |
| C21 | C22 | C23 | C24 | 0.7° | 0.1° |
| C22 | C21 | C20 | S19 | 177.0° | 179.9° |
| C22 | C21 | C20 | C25 | 0.7° | 0.0° |
| C23 | C22 | C21 | C20 | 1.0° | 0.1° |
| C22 | C23 | C26 | C24 | 178.7° | 179.8° |
| C22 | C23 | C24 | C25 | 1.4° | 0.0° |
| C23 | C22 | C21 | H1 | 179.0° | 179.9° |
| C22 | C23 | C26 | H2 | 179.4° | 179.8° |
| C22 | C23 | C24 | H3 | 178.5° | 179.9° |
| C21 | C20 | S19 | C25 | 176.2° | 180.0° |
| C21 | C20 | S19 | C10 | 149.4° | 85.2° |
| C21 | C20 | C25 | C24 | 3.0° | 0.0° |
| C21 | C20 | C25 | H4 | 177.0° | 180.0° |
| C26 | C23 | C24 | C25 | 180.0° | 179.8° |
| C26 | C23 | C24 | H3 | 0.1° | 0.2° |
| C23 | C24 | C25 | C20 | 3.3° | 0.0° |
| C23 | C24 | C25 | H3 | 180.0° | 180.0° |
| C24 | C23 | C26 | H2 | 0.7° | 0.0° |
| C23 | C24 | C25 | H4 | 176.7° | 180.0° |
| S19 | C20 | C25 | C24 | 179.1° | 180.0° |
| C20 | S19 | C10 | N11 | 163.2° | 5.2° |
| C20 | S19 | C10 | N9 | 20.1° | 175.0° |
| S19 | C20 | C21 | H1 | 3.0° | 0.0° |
| S19 | C20 | C25 | H4 | 0.9° | 0.0° |
| C25 | C20 | S19 | C10 | 34.3° | 94.8° |
| C20 | C25 | C24 | H4 | 180.0° | 180.0° |
| C25 | C20 | C21 | H1 | 179.3° | 180.0° |
| C20 | C25 | C24 | H3 | 176.7° | 180.0° |
| S19 | C10 | N11 | N9 | 176.5° | 179.7° |
| S19 | C10 | N11 | C2 | 173.2° | 180.0° |
| S19 | C10 | N9 | C8 | 175.6° | 180.0° |
| N11 | C10 | N9 | C8 | 0.8° | 0.3° |
| C10 | N11 | C2 | N1 | 176.3° | 180.0° |
| C10 | N11 | C2 | C3 | 3.7° | 0.0° |
| N9 | C10 | N11 | C2 | 3.3° | 0.2° |
| C10 | N9 | C8 | C3 | 0.8° | 0.1° |
| C10 | N9 | C8 | N13 | 170.6° | 180.0° |
| N11 | C2 | N1 | C3 | 180.0° | 180.0° |
| N11 | C2 | C3 | C8 | 2.1° | 0.2° |
| N11 | C2 | N1 | C5 | 179.7° | 180.0° |
| N11 | C2 | C3 | C4 | 179.8° | 180.0° |
| N11 | C2 | N1 | H15 | 0.3° | 0.0° |
| N9 | C8 | C3 | C2 | 0.1° | 0.2° |
| N9 | C8 | N13 | C14 | 8.3° | 52.7° |
| N9 | C8 | C3 | N13 | 170.3° | 179.9° |
| N9 | C8 | C3 | C4 | 176.9° | 179.9° |
| N9 | C8 | N13 | C17 | 154.2° | 64.7° |
| N1 | C2 | C3 | C8 | 177.9° | 179.8° |
| C2 | N1 | C5 | H15 | 180.0° | 180.0° |
| N1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C2 | N1 | C5 | C4 | 0.2° | 0.0° |
| C2 | N1 | C5 | C6 | 176.1° | 180.0° |
| C2 | C3 | C8 | C4 | 177.0° | 179.7° |
| C2 | C3 | C8 | N13 | 170.2° | 179.8° |
| C3 | C2 | N1 | C5 | 0.3° | 0.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | CL1 | 172.7° | 179.9° |
| C3 | C2 | N1 | H15 | 179.7° | 180.0° |
| N13 | C14 | C15 | H13 | 118.7° | 118.4° |
| N13 | C14 | C15 | H14 | 118.8° | 118.4° |
| C14 | N13 | C8 | C3 | 178.4° | 127.2° |
| C14 | N13 | C8 | C17 | 162.5° | 117.4° |
| N13 | C14 | C15 | C16 | 8.0° | 37.4° |
| C14 | N13 | C17 | C16 | 20.6° | 25.3° |
| C14 | N13 | C17 | H5 | 139.7° | 94.0° |
| C14 | N13 | C17 | H6 | 98.6° | 144.7° |
| N13 | C14 | C15 | H11 | 112.2° | 155.8° |
| N13 | C14 | C15 | H12 | 128.1° | 81.0° |
| N13 | C14 | H13 | H14 | 123.6° | 123.1° |
| C15 | C14 | N13 | C8 | 155.7° | 159.7° |
| C15 | C14 | N13 | C17 | 8.1° | 39.2° |
| C14 | C15 | C16 | H11 | 120.2° | 118.3° |
| C14 | C15 | C16 | H12 | 120.2° | 118.5° |
| C14 | C15 | C16 | C17 | 19.9° | 21.9° |
| C14 | C15 | C16 | N18 | 99.8° | 97.0° |
| C14 | C15 | C16 | H7 | 138.2° | 140.9° |
| C14 | C15 | H11 | H12 | 119.5° | 123.3° |
| C15 | C14 | H13 | H14 | 123.6° | 123.1° |
| C3 | C8 | N13 | C17 | 16.0° | 115.4° |
| C8 | C3 | C4 | C5 | 177.2° | 179.7° |
| C8 | C3 | C4 | CL1 | 4.7° | 0.4° |
| N13 | C8 | C3 | C4 | 12.9° | 0.1° |
| C8 | N13 | C17 | C16 | 142.7° | 145.9° |
| C8 | N13 | C17 | H5 | 23.6° | 26.5° |
| C8 | N13 | C17 | H6 | 98.2° | 94.8° |
| C8 | N13 | C14 | H13 | 85.6° | 81.8° |
| C8 | N13 | C14 | H14 | 37.0° | 41.3° |
| N1 | C5 | C4 | C3 | 0.1° | 0.0° |
| N1 | C5 | C4 | C6 | 176.5° | 180.0° |
| N1 | C5 | C4 | CL1 | 173.0° | 179.9° |
| N1 | C5 | C6 | C7 | 50.1° | 95.0° |
| N1 | C5 | C6 | H16 | 170.4° | 25.0° |
| N1 | C5 | C6 | H17 | 70.3° | 145.0° |
| C3 | C4 | C5 | CL1 | 173.0° | 179.9° |
| C3 | C4 | C5 | C6 | 176.4° | 180.0° |
| N13 | C17 | C16 | C15 | 23.0° | 1.2° |
| N13 | C17 | C16 | H5 | 119.1° | 119.4° |
| N13 | C17 | C16 | H6 | 119.1° | 119.3° |
| N13 | C17 | C16 | N18 | 93.4° | 120.2° |
| N13 | C17 | H5 | H6 | 122.6° | 121.1° |
| N13 | C17 | C16 | H7 | 141.4° | 117.8° |
| C17 | N13 | C14 | H13 | 110.6° | 157.7° |
| C17 | N13 | C14 | H14 | 126.8° | 79.2° |
| C15 | C16 | C17 | N18 | 116.4° | 118.9° |
| C15 | C16 | C17 | H7 | 118.3° | 119.0° |
| C15 | C16 | N18 | H7 | 121.6° | 122.2° |
| C15 | C16 | C17 | H5 | 142.1° | 118.1° |
| C15 | C16 | C17 | H6 | 96.0° | 120.5° |
| C15 | C16 | N18 | H8 | 180.0° | 64.2° |
| C15 | C16 | N18 | H9 | 60.0° | 59.7° |
| C16 | C15 | H11 | H12 | 119.5° | 123.2° |
| C16 | C15 | C14 | H13 | 126.7° | 155.9° |
| C16 | C15 | C14 | H14 | 110.8° | 81.0° |
| C4 | C5 | C6 | C7 | 134.4° | 85.0° |
| C4 | C5 | N1 | H15 | 179.8° | 180.0° |
| C4 | C5 | C6 | H16 | 14.1° | 155.0° |
| C4 | C5 | C6 | H17 | 105.3° | 34.9° |
| C6 | C5 | C4 | CL1 | 10.5° | 0.1° |
| C5 | C6 | C7 | H16 | 120.3° | 120.0° |
| C5 | C6 | C7 | H17 | 120.3° | 119.9° |
| C6 | C5 | N1 | H15 | 3.9° | 0.0° |
| C5 | C6 | H16 | H17 | 119.0° | 120.0° |
| C5 | C6 | C7 | H18 | 180.0° | 60.0° |
| C5 | C6 | C7 | H19 | 60.0° | 179.9° |
| C5 | C6 | C7 | H20 | 60.0° | 60.0° |
| C17 | C16 | N18 | H7 | 124.9° | 122.1° |
| C16 | C17 | H5 | H6 | 122.7° | 121.2° |
| C17 | C16 | N18 | H8 | 66.5° | 180.0° |
| C17 | C16 | N18 | H9 | 173.5° | 56.1° |
| C17 | C16 | C15 | H11 | 100.3° | 140.3° |
| C17 | C16 | C15 | H12 | 140.1° | 96.6° |
| N18 | C16 | C17 | H5 | 25.7° | 0.8° |
| N18 | C16 | C17 | H6 | 147.6° | 120.5° |
| C16 | N18 | H8 | H9 | 120.0° | 123.9° |
| N18 | C16 | C15 | H11 | 140.0° | 21.3° |
| N18 | C16 | C15 | H12 | 20.4° | 144.5° |
| C7 | C6 | H16 | H17 | 119.0° | 120.0° |
| C6 | C7 | H18 | H19 | 120.0° | 120.1° |
| C6 | C7 | H18 | H20 | 120.0° | 120.0° |
| C6 | C7 | H19 | H20 | 120.0° | 120.0° |
| H3 | C24 | C25 | H4 | 3.3° | 0.0° |
| H5 | C17 | C16 | H7 | 99.5° | 122.8° |
| H6 | C17 | C16 | H7 | 22.3° | 1.5° |
| H7 | C16 | N18 | H8 | 58.4° | 57.9° |
| H7 | C16 | N18 | H9 | 61.6° | 178.1° |
| H7 | C16 | C15 | H11 | 18.1° | 100.8° |
| H7 | C16 | C15 | H12 | 101.6° | 22.4° |
| H11 | C15 | C14 | H13 | 6.5° | 85.8° |
| H11 | C15 | C14 | H14 | 129.0° | 37.4° |
| H12 | C15 | C14 | H13 | 113.1° | 37.4° |
| H12 | C15 | C14 | H14 | 9.4° | 160.6° |
| H16 | C6 | C7 | H18 | 59.7° | 60.0° |
| H16 | C6 | C7 | H19 | 179.6° | 60.1° |
| H16 | C6 | C7 | H20 | 60.3° | 180.0° |
| H17 | C6 | C7 | H18 | 59.7° | 179.9° |
| H17 | C6 | C7 | H19 | 60.3° | 60.0° |
| H17 | C6 | C7 | H20 | 179.7° | 60.0° |
| H18 | C7 | H19 | H20 | 120.0° | 119.9° |
