0V6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | S1 | sing | 1.76Å | 1.72Å | Aromatic |
| C2 | C11 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | doub | 1.34Å | 1.37Å | Aromatic |
| C4 | C3 | sing | 1.38Å | 1.44Å | Aromatic |
| C4 | C5 | doub | 1.35Å | 1.41Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | S1 | sing | 1.76Å | 1.69Å | Aromatic |
| C6 | C7 | sing | 1.50Å | 1.55Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | O21 | doub | 1.21Å | 1.23Å | |
| C7 | N8 | sing | 1.34Å | 1.45Å | |
| N8 | C22 | sing | 1.46Å | 1.51Å | |
| C9 | N8 | sing | 1.38Å | 1.39Å | |
| C9 | N20 | doub | 1.30Å | 1.32Å | |
| N10 | C9 | sing | 1.38Å | 1.40Å | |
| N10 | H4 | sing | 0.97Å | 1.00Å | |
| C11 | C6 | sing | 1.53Å | 1.54Å | |
| C11 | N10 | sing | 1.47Å | 1.51Å | |
| C12 | C11 | sing | 1.53Å | 1.57Å | |
| C12 | H5 | sing | 1.09Å | 1.10Å | |
| C12 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| CL | C3 | sing | 1.74Å | 1.72Å | |
| C14 | C5 | sing | 1.48Å | 1.46Å | |
| C14 | C15 | doub | 1.40Å | 1.42Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.42Å | Aromatic |
| C15 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | C23 | sing | 1.43Å | 1.43Å | |
| C17 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | H12 | sing | 1.08Å | 1.08Å | |
| N18 | C19 | doub | 1.32Å | 1.37Å | Aromatic |
| N18 | C17 | sing | 1.32Å | 1.39Å | Aromatic |
| C19 | C14 | sing | 1.40Å | 1.42Å | Aromatic |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| N20 | H14 | sing | 0.97Å | 1.00Å | |
| C22 | H15 | sing | 1.09Å | 1.10Å | |
| C22 | H16 | sing | 1.09Å | 1.10Å | |
| C22 | H17 | sing | 1.09Å | 1.10Å | |
| C23 | C24 | trip | 1.18Å | 1.17Å | |
| C24 | C25 | sing | 1.47Å | 1.47Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| C25 | H19 | sing | 1.09Å | 1.10Å | |
| C25 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S1 | C2 | C11 | 119.7° | 125.1° |
| S1 | C2 | C3 | 109.2° | 109.8° |
| C2 | S1 | C5 | 95.0° | 91.0° |
| C11 | C2 | C3 | 131.1° | 125.1° |
| C2 | C11 | C6 | 109.4° | 109.7° |
| C2 | C11 | N10 | 112.3° | 109.7° |
| C2 | C11 | C12 | 112.8° | 109.7° |
| C2 | C3 | C4 | 114.7° | 115.1° |
| C2 | C3 | CL | 121.2° | 122.5° |
| C3 | C4 | C5 | 110.8° | 114.7° |
| C3 | C4 | H1 | 124.6° | 122.7° |
| C4 | C3 | CL | 124.1° | 122.5° |
| C5 | C4 | H1 | 124.6° | 122.6° |
| C4 | C5 | S1 | 110.4° | 109.5° |
| C4 | C5 | C14 | 127.8° | 125.3° |
| S1 | C5 | C14 | 121.6° | 125.2° |
| C7 | C6 | H2 | 109.2° | 109.3° |
| C7 | C6 | H3 | 109.1° | 109.3° |
| C6 | C7 | O21 | 119.4° | 118.6° |
| C6 | C7 | N8 | 117.4° | 122.7° |
| C7 | C6 | C11 | 110.8° | 110.2° |
| H2 | C6 | H3 | 109.5° | 109.3° |
| H2 | C6 | C11 | 109.1° | 109.4° |
| H3 | C6 | C11 | 109.2° | 109.3° |
| O21 | C7 | N8 | 123.2° | 118.7° |
| C7 | N8 | C22 | 117.6° | 119.5° |
| C7 | N8 | C9 | 122.5° | 121.1° |
| C22 | N8 | C9 | 119.8° | 119.5° |
| N8 | C22 | H15 | 109.5° | 109.4° |
| N8 | C22 | H16 | 109.4° | 109.5° |
| N8 | C22 | H17 | 109.4° | 109.4° |
| N8 | C9 | N20 | 122.0° | 121.1° |
| N8 | C9 | N10 | 116.5° | 117.7° |
| N20 | C9 | N10 | 121.3° | 121.1° |
| C9 | N20 | H14 | 112.0° | 120.0° |
| C9 | N10 | H4 | 118.6° | 121.8° |
| C9 | N10 | C11 | 122.8° | 116.5° |
| H4 | N10 | C11 | 118.6° | 121.7° |
| C6 | C11 | N10 | 104.7° | 108.1° |
| C6 | C11 | C12 | 112.0° | 109.8° |
| N10 | C11 | C12 | 105.4° | 109.8° |
| C11 | C12 | H5 | 109.5° | 109.5° |
| C11 | C12 | H6 | 109.5° | 109.4° |
| C11 | C12 | H7 | 109.5° | 109.5° |
| H5 | C12 | H6 | 109.5° | 109.5° |
| H5 | C12 | H7 | 109.4° | 109.5° |
| H6 | C12 | H7 | 109.5° | 109.5° |
| C5 | C14 | C15 | 120.6° | 120.4° |
| C5 | C14 | C19 | 122.7° | 120.5° |
| C14 | C15 | C16 | 122.0° | 118.1° |
| C14 | C15 | H11 | 119.0° | 121.0° |
| C15 | C14 | C19 | 116.6° | 119.0° |
| C16 | C15 | H11 | 119.0° | 120.9° |
| C15 | C16 | C23 | 121.7° | 120.5° |
| C15 | C16 | C17 | 117.4° | 119.1° |
| C23 | C16 | C17 | 120.8° | 120.5° |
| C16 | C23 | C24 | 179.9° | 180.0° |
| C16 | C17 | H12 | 118.9° | 119.6° |
| C16 | C17 | N18 | 122.3° | 120.9° |
| H12 | C17 | N18 | 118.8° | 119.5° |
| C19 | N18 | C17 | 119.2° | 122.0° |
| N18 | C19 | C14 | 122.5° | 120.9° |
| N18 | C19 | H13 | 118.8° | 119.5° |
| C14 | C19 | H13 | 118.8° | 119.5° |
| H15 | C22 | H16 | 109.5° | 109.5° |
| H15 | C22 | H17 | 109.5° | 109.4° |
| H16 | C22 | H17 | 109.5° | 109.5° |
| C23 | C24 | C25 | 177.5° | 180.0° |
| C24 | C25 | H18 | 109.5° | 109.4° |
| C24 | C25 | H19 | 109.5° | 109.5° |
| C24 | C25 | H20 | 109.5° | 109.5° |
| H18 | C25 | H19 | 109.4° | 109.4° |
| H18 | C25 | H20 | 109.5° | 109.4° |
| H19 | C25 | H20 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C11 | C3 | 179.2° | 179.7° |
| S1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | S1 | C5 | C4 | 0.7° | 0.5° |
| S1 | C2 | C11 | C6 | 124.1° | 0.0° |
| S1 | C2 | C11 | N10 | 8.4° | 118.6° |
| S1 | C2 | C11 | C12 | 110.5° | 120.7° |
| S1 | C2 | C3 | CL | 179.2° | 180.0° |
| C2 | S1 | C5 | C14 | 175.9° | 179.9° |
| C11 | C2 | C3 | C4 | 179.2° | 179.8° |
| C11 | C2 | S1 | C5 | 179.8° | 180.0° |
| C2 | C11 | C6 | C7 | 67.1° | 74.5° |
| C2 | C11 | C6 | H2 | 172.6° | 165.3° |
| C2 | C11 | C6 | H3 | 53.0° | 45.7° |
| C2 | C11 | N10 | C9 | 67.5° | 63.6° |
| C2 | C11 | N10 | H4 | 112.5° | 116.4° |
| C2 | C11 | C6 | N10 | 120.5° | 119.6° |
| C2 | C11 | C6 | C12 | 125.8° | 120.7° |
| C2 | C11 | N10 | C12 | 123.2° | 120.7° |
| C2 | C11 | C12 | H5 | 180.0° | 60.0° |
| C2 | C11 | C12 | H6 | 60.0° | 180.0° |
| C2 | C11 | C12 | H7 | 60.0° | 60.0° |
| C11 | C2 | C3 | CL | 1.5° | 0.2° |
| C2 | C3 | C4 | CL | 179.2° | 180.0° |
| C2 | C3 | C4 | C5 | 0.6° | 0.4° |
| C2 | C3 | C4 | H1 | 179.4° | 180.0° |
| C3 | C2 | S1 | C5 | 0.4° | 0.3° |
| C3 | C2 | C11 | C6 | 55.1° | 179.7° |
| C3 | C2 | C11 | N10 | 170.9° | 61.1° |
| C3 | C2 | C11 | C12 | 70.2° | 59.6° |
| C3 | C4 | C5 | H1 | 180.0° | 179.6° |
| C3 | C4 | C5 | S1 | 0.8° | 0.6° |
| C3 | C4 | C5 | C14 | 175.7° | 180.0° |
| C4 | C5 | S1 | C14 | 175.2° | 179.4° |
| C5 | C4 | C3 | CL | 178.6° | 179.6° |
| C4 | C5 | C14 | C15 | 163.2° | 0.1° |
| C4 | C5 | C14 | C19 | 12.7° | 179.8° |
| H1 | C4 | C5 | S1 | 179.2° | 179.8° |
| H1 | C4 | C3 | CL | 1.3° | 0.0° |
| H1 | C4 | C5 | C14 | 4.4° | 0.5° |
| S1 | C5 | C14 | C15 | 11.2° | 179.4° |
| S1 | C5 | C14 | C19 | 173.0° | 0.9° |
| C7 | C6 | H2 | H3 | 119.4° | 119.7° |
| C7 | C6 | H2 | C11 | 121.2° | 120.8° |
| C7 | C6 | H3 | C11 | 121.2° | 120.7° |
| C6 | C7 | O21 | N8 | 179.4° | 179.9° |
| C6 | C7 | N8 | C22 | 180.0° | 176.9° |
| C6 | C7 | N8 | C9 | 0.9° | 3.1° |
| C7 | C6 | C11 | N10 | 53.4° | 45.1° |
| C7 | C6 | C11 | C12 | 167.0° | 164.9° |
| H2 | C6 | H3 | C11 | 119.4° | 119.7° |
| H2 | C6 | C7 | O21 | 92.1° | 82.1° |
| H2 | C6 | C7 | N8 | 87.3° | 98.0° |
| H2 | C6 | C11 | N10 | 66.9° | 75.1° |
| H2 | C6 | C11 | C12 | 46.8° | 44.6° |
| H3 | C6 | C7 | O21 | 27.5° | 37.6° |
| H3 | C6 | C7 | N8 | 153.1° | 142.3° |
| H3 | C6 | C11 | N10 | 173.5° | 165.3° |
| H3 | C6 | C11 | C12 | 72.8° | 75.0° |
| O21 | C7 | N8 | C22 | 0.6° | 3.2° |
| O21 | C7 | N8 | C9 | 178.5° | 176.8° |
| O21 | C7 | C6 | C11 | 147.7° | 157.7° |
| C7 | N8 | C22 | C9 | 179.2° | 180.0° |
| C7 | N8 | C9 | N20 | 165.5° | 170.0° |
| C7 | N8 | C9 | N10 | 9.2° | 10.0° |
| N8 | C7 | C6 | C11 | 32.9° | 22.2° |
| C7 | N8 | C22 | H15 | 180.0° | 89.9° |
| C7 | N8 | C22 | H16 | 60.0° | 150.0° |
| C7 | N8 | C22 | H17 | 60.0° | 30.0° |
| C22 | N8 | C9 | N20 | 13.6° | 10.0° |
| C22 | N8 | C9 | N10 | 171.7° | 170.0° |
| N8 | C22 | H15 | H16 | 120.0° | 120.0° |
| N8 | C22 | H15 | H17 | 120.0° | 119.9° |
| N8 | C22 | H16 | H17 | 119.9° | 120.0° |
| N8 | C9 | N20 | N10 | 174.4° | 180.0° |
| N8 | C9 | N10 | H4 | 160.4° | 141.5° |
| N8 | C9 | N10 | C11 | 19.6° | 38.5° |
| N8 | C9 | N20 | H14 | 174.5° | 179.9° |
| C9 | N8 | C22 | H15 | 0.8° | 90.1° |
| C9 | N8 | C22 | H16 | 120.8° | 29.9° |
| C9 | N8 | C22 | H17 | 119.2° | 150.0° |
| N20 | C9 | N10 | H4 | 14.4° | 38.5° |
| N20 | C9 | N10 | C11 | 165.7° | 141.5° |
| C9 | N10 | H4 | C11 | 180.0° | 180.0° |
| C9 | N10 | C11 | C6 | 51.0° | 56.1° |
| C9 | N10 | C11 | C12 | 169.3° | 175.8° |
| N10 | C9 | N20 | H14 | 0.0° | 0.1° |
| H4 | N10 | C11 | C6 | 129.0° | 123.9° |
| H4 | N10 | C11 | C12 | 10.7° | 4.2° |
| C6 | C11 | N10 | C12 | 118.2° | 119.7° |
| C6 | C11 | C12 | H5 | 56.1° | 179.4° |
| C6 | C11 | C12 | H6 | 63.9° | 59.3° |
| C6 | C11 | C12 | H7 | 176.1° | 60.6° |
| N10 | C11 | C12 | H5 | 57.1° | 60.7° |
| N10 | C11 | C12 | H6 | 177.2° | 59.3° |
| N10 | C11 | C12 | H7 | 62.8° | 179.3° |
| C11 | C12 | H5 | H6 | 120.0° | 119.9° |
| C11 | C12 | H5 | H7 | 120.0° | 120.0° |
| C11 | C12 | H6 | H7 | 120.0° | 120.0° |
| H5 | C12 | H6 | H7 | 120.0° | 120.0° |
| C5 | C14 | C15 | C19 | 176.1° | 179.7° |
| C5 | C14 | C15 | C16 | 174.6° | 180.0° |
| C5 | C14 | C15 | H11 | 5.4° | 0.1° |
| C5 | C14 | C19 | N18 | 175.1° | 179.8° |
| C5 | C14 | C19 | H13 | 4.9° | 0.3° |
| C14 | C15 | C16 | H11 | 180.0° | 179.9° |
| C14 | C15 | C16 | C23 | 178.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.8° | 0.0° |
| C15 | C14 | C19 | N18 | 0.9° | 0.5° |
| C15 | C14 | C19 | H13 | 179.1° | 180.0° |
| C15 | C16 | C23 | C17 | 178.8° | 180.0° |
| C15 | C16 | C17 | H12 | 179.6° | 180.0° |
| C15 | C16 | C17 | N18 | 0.3° | 0.0° |
| C16 | C15 | C14 | C19 | 1.4° | 0.3° |
| C15 | C16 | C23 | C24 | 125.0° | 23.6° |
| H11 | C15 | C16 | C23 | 2.0° | 0.0° |
| H11 | C15 | C16 | C17 | 179.2° | 180.0° |
| H11 | C15 | C14 | C19 | 178.6° | 179.8° |
| C23 | C16 | C17 | H12 | 0.8° | 0.0° |
| C23 | C16 | C17 | N18 | 179.2° | 180.0° |
| C16 | C23 | C24 | C25 | 18.3° | 26.6° |
| C16 | C17 | H12 | N18 | 180.0° | 180.0° |
| C16 | C17 | N18 | C19 | 0.8° | 0.3° |
| C17 | C16 | C23 | C24 | 53.8° | 156.4° |
| H12 | C17 | N18 | C19 | 179.2° | 179.8° |
| N18 | C19 | C14 | H13 | 180.0° | 179.5° |
| C17 | N18 | C19 | C14 | 0.2° | 0.5° |
| C17 | N18 | C19 | H13 | 179.8° | 180.0° |
| H15 | C22 | H16 | H17 | 120.0° | 120.0° |
| C23 | C24 | C25 | H18 | 180.0° | 177.1° |
| C23 | C24 | C25 | H19 | 60.0° | 57.1° |
| C23 | C24 | C25 | H20 | 60.0° | 63.0° |
| C24 | C25 | H18 | H19 | 120.0° | 120.0° |
| C24 | C25 | H18 | H20 | 120.0° | 120.0° |
| C24 | C25 | H19 | H20 | 120.0° | 120.1° |
| H18 | C25 | H19 | H20 | 120.0° | 120.0° |
