7X4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | N12 | sing | 1.33Å | 1.33Å | Aromatic |
| C11 | N27 | doub | 1.34Å | 1.34Å | Aromatic |
| C11 | N10 | sing | 1.39Å | 1.39Å | |
| N12 | C13 | doub | 1.35Å | 1.35Å | Aromatic |
| C13 | C14 | sing | 1.37Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.42Å | 1.42Å | Aromatic |
| C15 | N16 | sing | 1.40Å | 1.40Å | |
| C15 | N27 | sing | 1.34Å | 1.34Å | Aromatic |
| N16 | C17 | sing | 1.41Å | 1.41Å | |
| C17 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C17 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | O19 | sing | 1.37Å | 1.37Å | |
| C18 | C22 | doub | 1.40Å | 1.40Å | Aromatic |
| O19 | C20 | sing | 1.45Å | 1.45Å | |
| C20 | O21 | sing | 1.47Å | 1.47Å | |
| O21 | C22 | sing | 1.36Å | 1.36Å | |
| C22 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
| C23 | C24 | doub | 1.41Å | 1.41Å | Aromatic |
| C24 | C25 | sing | 1.41Å | 1.41Å | Aromatic |
| C25 | CL2 | sing | 1.77Å | 1.77Å | |
| N1 | S2 | sing | 1.65Å | 1.65Å | |
| S2 | O3 | doub | 1.43Å | 1.43Å | |
| S2 | O4 | doub | 1.44Å | 1.44Å | |
| S2 | C5 | sing | 1.76Å | 1.76Å | |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C28 | doub | 1.37Å | 1.37Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C9 | N10 | sing | 1.39Å | 1.39Å | |
| C9 | C28 | sing | 1.40Å | 1.40Å | Aromatic |
| N10 | H10 | sing | 1.00Å | 1.00Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N16 | H16 | sing | 1.00Å | 1.00Å | |
| C20 | H201 | sing | 1.10Å | 1.10Å | |
| C20 | H202 | sing | 1.10Å | 1.10Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| N1 | H1N1 | sing | 1.00Å | 1.00Å | |
| N1 | H1N2 | sing | 1.00Å | 1.00Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N12 | C11 | N27 | 121.1° | 121.1° |
| N12 | C11 | N10 | 114.6° | 114.6° |
| C11 | N12 | C13 | 123.5° | 123.5° |
| N27 | C11 | N10 | 124.3° | 124.3° |
| C11 | N27 | C15 | 119.0° | 119.0° |
| C11 | N10 | C9 | 126.6° | 126.6° |
| C11 | N10 | H10 | 116.7° | 116.7° |
| N12 | C13 | C14 | 116.8° | 116.8° |
| N12 | C13 | H13 | 121.6° | 121.6° |
| C13 | C14 | C15 | 119.7° | 119.7° |
| C14 | C13 | H13 | 121.6° | 121.6° |
| C13 | C14 | H14 | 120.1° | 120.1° |
| C14 | C15 | N16 | 120.3° | 120.3° |
| C14 | C15 | N27 | 120.0° | 120.0° |
| C15 | C14 | H14 | 120.2° | 120.2° |
| N16 | C15 | N27 | 119.8° | 119.8° |
| C15 | N16 | C17 | 122.8° | 122.8° |
| C15 | N16 | H16 | 118.6° | 118.6° |
| N16 | C17 | C18 | 120.7° | 120.7° |
| N16 | C17 | C25 | 119.7° | 119.7° |
| C17 | N16 | H16 | 118.6° | 118.6° |
| C18 | C17 | C25 | 119.6° | 119.6° |
| C17 | C18 | O19 | 128.5° | 128.5° |
| C17 | C18 | C22 | 120.6° | 120.6° |
| C17 | C25 | C24 | 118.5° | 118.5° |
| C17 | C25 | CL2 | 118.7° | 118.7° |
| O19 | C18 | C22 | 110.9° | 110.9° |
| C18 | O19 | C20 | 104.1° | 104.1° |
| C18 | C22 | O21 | 107.8° | 107.8° |
| C18 | C22 | C23 | 121.9° | 121.9° |
| O19 | C20 | O21 | 104.3° | 104.3° |
| O19 | C20 | H201 | 111.2° | 111.2° |
| O19 | C20 | H202 | 112.3° | 112.3° |
| C20 | O21 | C22 | 106.1° | 106.1° |
| O21 | C20 | H201 | 111.2° | 111.2° |
| O21 | C20 | H202 | 112.3° | 112.3° |
| O21 | C22 | C23 | 130.3° | 130.3° |
| C22 | C23 | C24 | 115.5° | 115.5° |
| C22 | C23 | H23 | 122.2° | 122.3° |
| C23 | C24 | C25 | 123.9° | 123.9° |
| C24 | C23 | H23 | 122.2° | 122.2° |
| C23 | C24 | H24 | 118.1° | 118.1° |
| C24 | C25 | CL2 | 122.7° | 122.7° |
| C25 | C24 | H24 | 118.1° | 118.1° |
| N1 | S2 | O3 | 106.9° | 106.9° |
| N1 | S2 | O4 | 110.0° | 110.0° |
| N1 | S2 | C5 | 106.5° | 106.5° |
| S2 | N1 | H1N1 | 109.5° | 109.5° |
| S2 | N1 | H1N2 | 109.5° | 109.5° |
| O3 | S2 | O4 | 119.9° | 119.9° |
| O3 | S2 | C5 | 105.5° | 105.5° |
| O4 | S2 | C5 | 107.3° | 107.3° |
| S2 | C5 | C6 | 122.0° | 122.0° |
| S2 | C5 | C28 | 117.7° | 117.7° |
| C6 | C5 | C28 | 120.3° | 120.3° |
| C5 | C6 | C7 | 120.5° | 120.5° |
| C5 | C6 | H6 | 119.8° | 119.8° |
| C5 | C28 | C9 | 119.7° | 119.7° |
| C5 | C28 | H28 | 120.2° | 120.2° |
| C6 | C7 | C8 | 120.0° | 120.0° |
| C7 | C6 | H6 | 119.8° | 119.8° |
| C6 | C7 | H7 | 120.0° | 120.0° |
| C7 | C8 | C9 | 119.3° | 119.3° |
| C8 | C7 | H7 | 120.0° | 120.0° |
| C7 | C8 | H8 | 120.3° | 120.3° |
| C8 | C9 | N10 | 122.9° | 122.9° |
| C8 | C9 | C28 | 120.2° | 120.2° |
| C9 | C8 | H8 | 120.4° | 120.4° |
| N10 | C9 | C28 | 116.8° | 116.8° |
| C9 | N10 | H10 | 116.7° | 116.7° |
| C9 | C28 | H28 | 120.1° | 120.1° |
| H201 | C20 | H202 | 105.5° | 105.5° |
| H1N1 | N1 | H1N2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N12 | C11 | N27 | N10 | 179.4° | 179.4° |
| C11 | N12 | C13 | C14 | 1.3° | 1.3° |
| N12 | C11 | N27 | C15 | 1.0° | 1.0° |
| N12 | C11 | N10 | C9 | 168.8° | 168.8° |
| N12 | C11 | N10 | H10 | 11.2° | 11.2° |
| C11 | N12 | C13 | H13 | 178.6° | 178.6° |
| N27 | C11 | N12 | C13 | 0.2° | 0.2° |
| C11 | N27 | C15 | C14 | 1.1° | 1.1° |
| C11 | N27 | C15 | N16 | 179.8° | 179.8° |
| N27 | C11 | N10 | C9 | 11.8° | 11.8° |
| N27 | C11 | N10 | H10 | 168.2° | 168.2° |
| N10 | C11 | N12 | C13 | 179.7° | 179.7° |
| N10 | C11 | N27 | C15 | 178.4° | 178.4° |
| C11 | N10 | C9 | C8 | 10.1° | 10.1° |
| C11 | N10 | C9 | H10 | 180.0° | 180.0° |
| C11 | N10 | C9 | C28 | 168.8° | 168.8° |
| N12 | C13 | C14 | H13 | 180.0° | 180.0° |
| N12 | C13 | C14 | C15 | 1.2° | 1.2° |
| N12 | C13 | C14 | H14 | 178.8° | 178.8° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | N16 | 179.1° | 179.1° |
| C13 | C14 | C15 | N27 | 0.0° | 0.0° |
| C14 | C15 | N16 | N27 | 179.1° | 179.1° |
| C14 | C15 | N16 | C17 | 3.4° | 3.4° |
| C15 | C14 | C13 | H13 | 178.8° | 178.8° |
| C14 | C15 | N16 | H16 | 176.6° | 176.6° |
| C15 | N16 | C17 | H16 | 180.0° | 180.0° |
| C15 | N16 | C17 | C18 | 67.6° | 67.6° |
| C15 | N16 | C17 | C25 | 111.4° | 111.4° |
| N16 | C15 | C14 | H14 | 1.0° | 1.0° |
| N27 | C15 | N16 | C17 | 175.7° | 175.7° |
| N27 | C15 | C14 | H14 | 179.9° | 179.9° |
| N27 | C15 | N16 | H16 | 4.3° | 4.3° |
| N16 | C17 | C18 | C25 | 179.0° | 179.0° |
| N16 | C17 | C18 | O19 | 0.4° | 0.4° |
| N16 | C17 | C18 | C22 | 179.9° | 179.9° |
| N16 | C17 | C25 | C24 | 179.4° | 179.4° |
| N16 | C17 | C25 | CL2 | 0.1° | 0.1° |
| C17 | C18 | O19 | C22 | 179.5° | 179.5° |
| C17 | C18 | O19 | C20 | 164.7° | 164.7° |
| C17 | C18 | C22 | O21 | 179.2° | 179.2° |
| C17 | C18 | C22 | C23 | 0.3° | 0.3° |
| C18 | C17 | C25 | C24 | 0.4° | 0.4° |
| C18 | C17 | C25 | CL2 | 178.9° | 178.9° |
| C18 | C17 | N16 | H16 | 112.5° | 112.5° |
| C25 | C17 | C18 | O19 | 179.4° | 179.4° |
| C25 | C17 | C18 | C22 | 1.1° | 1.1° |
| C17 | C25 | C24 | C23 | 1.1° | 1.1° |
| C17 | C25 | C24 | CL2 | 179.3° | 179.3° |
| C25 | C17 | N16 | H16 | 68.6° | 68.6° |
| C17 | C25 | C24 | H24 | 178.9° | 178.9° |
| C18 | O19 | C20 | O21 | 24.7° | 24.7° |
| O19 | C18 | C22 | O21 | 0.3° | 0.3° |
| O19 | C18 | C22 | C23 | 179.9° | 179.9° |
| C18 | O19 | C20 | H201 | 95.4° | 95.4° |
| C18 | O19 | C20 | H202 | 146.6° | 146.6° |
| C22 | C18 | O19 | C20 | 15.8° | 15.8° |
| C18 | C22 | O21 | C20 | 16.3° | 16.3° |
| C18 | C22 | O21 | C23 | 179.5° | 179.5° |
| C18 | C22 | C23 | C24 | 1.1° | 1.1° |
| C18 | C22 | C23 | H23 | 178.9° | 178.8° |
| O19 | C20 | O21 | H201 | 120.0° | 120.0° |
| O19 | C20 | O21 | H202 | 121.9° | 121.9° |
| O19 | C20 | O21 | C22 | 25.5° | 25.5° |
| O19 | C20 | H201 | H202 | 122.1° | 122.1° |
| C20 | O21 | C22 | C23 | 164.3° | 164.3° |
| O21 | C20 | H201 | H202 | 122.1° | 122.1° |
| O21 | C22 | C23 | C24 | 179.4° | 179.4° |
| C22 | O21 | C20 | H201 | 94.5° | 94.5° |
| C22 | O21 | C20 | H202 | 147.5° | 147.5° |
| O21 | C22 | C23 | H23 | 0.5° | 0.6° |
| C22 | C23 | C24 | H23 | 180.0° | 180.0° |
| C22 | C23 | C24 | C25 | 1.9° | 1.9° |
| C22 | C23 | C24 | H24 | 178.1° | 178.1° |
| C23 | C24 | C25 | H24 | 180.0° | 180.0° |
| C23 | C24 | C25 | CL2 | 179.6° | 179.6° |
| C25 | C24 | C23 | H23 | 178.1° | 178.1° |
| CL2 | C25 | C24 | H24 | 0.4° | 0.4° |
| N1 | S2 | O3 | O4 | 125.9° | 125.9° |
| N1 | S2 | O3 | C5 | 113.0° | 113.0° |
| N1 | S2 | O4 | C5 | 115.4° | 115.4° |
| N1 | S2 | C5 | C6 | 111.3° | 111.3° |
| N1 | S2 | C5 | C28 | 70.1° | 70.1° |
| S2 | N1 | H1N1 | H1N2 | 120.0° | 120.0° |
| O3 | S2 | O4 | C5 | 120.1° | 120.1° |
| O3 | S2 | C5 | C6 | 135.3° | 135.3° |
| O3 | S2 | C5 | C28 | 43.2° | 43.2° |
| O3 | S2 | N1 | H1N1 | 167.2° | 167.2° |
| O3 | S2 | N1 | H1N2 | 72.8° | 72.8° |
| O4 | S2 | C5 | C6 | 6.5° | 6.5° |
| O4 | S2 | C5 | C28 | 172.1° | 172.1° |
| O4 | S2 | N1 | H1N1 | 61.1° | 61.1° |
| O4 | S2 | N1 | H1N2 | 58.9° | 58.9° |
| S2 | C5 | C6 | C28 | 178.5° | 178.5° |
| S2 | C5 | C6 | C7 | 179.9° | 179.9° |
| S2 | C5 | C28 | C9 | 179.9° | 179.9° |
| C5 | S2 | N1 | H1N1 | 54.8° | 54.8° |
| C5 | S2 | N1 | H1N2 | 174.9° | 174.9° |
| S2 | C5 | C6 | H6 | 0.1° | 0.1° |
| S2 | C5 | C28 | H28 | 0.2° | 0.2° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 1.0° | 1.0° |
| C6 | C5 | C28 | C9 | 1.3° | 1.3° |
| C6 | C5 | C28 | H28 | 178.8° | 178.8° |
| C5 | C6 | C7 | H7 | 179.0° | 179.0° |
| C28 | C5 | C6 | C7 | 1.3° | 1.3° |
| C5 | C28 | C9 | C8 | 0.9° | 0.9° |
| C5 | C28 | C9 | N10 | 179.8° | 179.8° |
| C5 | C28 | C9 | H28 | 180.0° | 180.0° |
| C28 | C5 | C6 | H6 | 178.7° | 178.7° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 0.7° | 0.7° |
| C6 | C7 | C8 | H8 | 179.3° | 179.3° |
| C7 | C8 | C9 | H8 | 180.0° | 180.0° |
| C7 | C8 | C9 | N10 | 179.4° | 179.4° |
| C7 | C8 | C9 | C28 | 0.6° | 0.6° |
| C8 | C7 | C6 | H6 | 179.0° | 179.0° |
| C8 | C9 | N10 | C28 | 178.9° | 178.9° |
| C8 | C9 | N10 | H10 | 169.9° | 169.9° |
| C8 | C9 | C28 | H28 | 179.1° | 179.1° |
| C9 | C8 | C7 | H7 | 179.4° | 179.4° |
| N10 | C9 | C28 | H28 | 0.2° | 0.2° |
| N10 | C9 | C8 | H8 | 0.5° | 0.5° |
| C28 | C9 | N10 | H10 | 11.2° | 11.2° |
| C28 | C9 | C8 | H8 | 179.4° | 179.4° |
| H13 | C13 | C14 | H14 | 1.2° | 1.2° |
| H23 | C23 | C24 | H24 | 1.8° | 1.9° |
| H6 | C6 | C7 | H7 | 1.0° | 1.0° |
| H7 | C7 | C8 | H8 | 0.6° | 0.6° |
