1M8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C4 | C3 | doub | 1.38Å | 1.39Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.49Å | |
| C14 | C12 | sing | 1.53Å | 1.49Å | |
| C7 | C5 | sing | 1.51Å | 1.51Å | |
| C5 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| N10 | C12 | sing | 1.46Å | 1.47Å | |
| N10 | C9 | sing | 1.35Å | 1.35Å | |
| C13 | C12 | sing | 1.53Å | 1.49Å | |
| C2 | C9 | sing | 1.48Å | 1.50Å | |
| C2 | C1 | doub | 1.40Å | 1.39Å | Aromatic |
| C9 | O11 | doub | 1.22Å | 1.23Å | |
| C6 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | N8 | sing | 1.40Å | 1.41Å | |
| N8 | C15 | sing | 1.35Å | 1.34Å | |
| C15 | O21 | doub | 1.22Å | 1.24Å | |
| C15 | C16 | sing | 1.46Å | 1.47Å | |
| C17 | C16 | doub | 1.37Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.37Å | 1.41Å | Aromatic |
| C16 | S20 | sing | 1.76Å | 1.73Å | Aromatic |
| C18 | C19 | doub | 1.36Å | 1.38Å | Aromatic |
| S20 | C19 | sing | 1.76Å | 1.73Å | Aromatic |
| C19 | C22 | sing | 1.48Å | 1.47Å | |
| C22 | C23 | doub | 1.40Å | 1.40Å | Aromatic |
| C22 | C27 | sing | 1.40Å | 1.39Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| CL1 | C27 | sing | 1.74Å | 1.73Å | |
| C27 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| N8 | H7 | sing | 0.97Å | 1.00Å | |
| N10 | H8 | sing | 0.97Å | 1.00Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C17 | H14 | sing | 1.08Å | 1.08Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C24 | H17 | sing | 1.08Å | 1.08Å | |
| C25 | H18 | sing | 1.08Å | 1.08Å | |
| C26 | H19 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C4 | C5 | 121.8° | 120.2° |
| C4 | C3 | C2 | 120.4° | 120.0° |
| C4 | C3 | H2 | 119.8° | 120.0° |
| C3 | C4 | H3 | 119.1° | 119.9° |
| C4 | C5 | C7 | 120.9° | 119.9° |
| C4 | C5 | C6 | 117.4° | 120.2° |
| C5 | C4 | H3 | 119.1° | 119.9° |
| C3 | C2 | C9 | 126.2° | 120.2° |
| C3 | C2 | C1 | 118.8° | 119.8° |
| C2 | C3 | H2 | 119.8° | 120.0° |
| C13 | C14 | C12 | 59.9° | 60.0° |
| C14 | C13 | C12 | 59.9° | 60.0° |
| C14 | C13 | H10 | 120.0° | 117.5° |
| C14 | C13 | H11 | 120.0° | 117.5° |
| C13 | C14 | H12 | 120.0° | 117.5° |
| C13 | C14 | H13 | 120.0° | 117.5° |
| C14 | C12 | N10 | 118.5° | 117.5° |
| C14 | C12 | C13 | 60.1° | 60.0° |
| C14 | C12 | H9 | 116.0° | 117.5° |
| C12 | C14 | H12 | 120.0° | 117.5° |
| C12 | C14 | H13 | 120.0° | 117.4° |
| C7 | C5 | C6 | 121.7° | 119.9° |
| C5 | C7 | H4 | 109.5° | 109.4° |
| C5 | C7 | H5 | 109.5° | 109.5° |
| C5 | C7 | H6 | 109.5° | 109.5° |
| C5 | C6 | C1 | 121.0° | 120.0° |
| C5 | C6 | N8 | 119.6° | 120.0° |
| C12 | N10 | C9 | 122.6° | 120.0° |
| N10 | C12 | C13 | 118.0° | 117.4° |
| C12 | N10 | H8 | 118.7° | 120.0° |
| N10 | C12 | H9 | 116.4° | 115.6° |
| N10 | C9 | C2 | 117.6° | 120.0° |
| N10 | C9 | O11 | 122.1° | 120.0° |
| C9 | N10 | H8 | 118.7° | 120.0° |
| C13 | C12 | H9 | 116.0° | 117.5° |
| C12 | C13 | H10 | 120.0° | 117.5° |
| C12 | C13 | H11 | 120.0° | 117.5° |
| C9 | C2 | C1 | 115.0° | 120.1° |
| C2 | C9 | O11 | 120.3° | 120.0° |
| C2 | C1 | C6 | 120.6° | 119.8° |
| C2 | C1 | H1 | 119.7° | 120.1° |
| C1 | C6 | N8 | 119.4° | 120.0° |
| C6 | C1 | H1 | 119.7° | 120.1° |
| C6 | N8 | C15 | 123.2° | 120.0° |
| C6 | N8 | H7 | 118.4° | 120.0° |
| N8 | C15 | O21 | 124.1° | 120.0° |
| N8 | C15 | C16 | 115.6° | 120.0° |
| C15 | N8 | H7 | 118.4° | 120.0° |
| O21 | C15 | C16 | 120.1° | 120.0° |
| C15 | C16 | C17 | 135.5° | 125.2° |
| C15 | C16 | S20 | 113.5° | 125.2° |
| C16 | C17 | C18 | 113.2° | 114.7° |
| C17 | C16 | S20 | 110.7° | 109.7° |
| C16 | C17 | H14 | 123.4° | 122.7° |
| C17 | C18 | C19 | 113.2° | 114.8° |
| C18 | C17 | H14 | 123.4° | 122.6° |
| C17 | C18 | H15 | 123.4° | 122.6° |
| C16 | S20 | C19 | 92.4° | 91.1° |
| C18 | C19 | S20 | 110.5° | 109.7° |
| C18 | C19 | C22 | 130.2° | 125.2° |
| C19 | C18 | H15 | 123.4° | 122.6° |
| S20 | C19 | C22 | 119.3° | 125.1° |
| C19 | C22 | C23 | 119.2° | 120.1° |
| C19 | C22 | C27 | 122.7° | 120.2° |
| C23 | C22 | C27 | 118.0° | 119.7° |
| C22 | C23 | C24 | 120.5° | 119.8° |
| C22 | C23 | H16 | 119.7° | 120.1° |
| C22 | C27 | CL1 | 120.2° | 120.1° |
| C22 | C27 | C26 | 121.6° | 119.8° |
| C23 | C24 | C25 | 120.4° | 120.2° |
| C24 | C23 | H16 | 119.7° | 120.1° |
| C23 | C24 | H17 | 119.8° | 119.9° |
| CL1 | C27 | C26 | 118.1° | 120.1° |
| C27 | C26 | C25 | 119.2° | 120.2° |
| C27 | C26 | H19 | 120.4° | 119.9° |
| C24 | C25 | C26 | 120.2° | 120.3° |
| C25 | C24 | H17 | 119.8° | 120.0° |
| C24 | C25 | H18 | 119.9° | 119.8° |
| C26 | C25 | H18 | 119.9° | 119.9° |
| C25 | C26 | H19 | 120.4° | 119.9° |
| H4 | C7 | H5 | 109.5° | 109.4° |
| H4 | C7 | H6 | 109.5° | 109.5° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H10 | C13 | H11 | 109.5° | 115.5° |
| H12 | C14 | H13 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C4 | C5 | H3 | 180.0° | 180.0° |
| C4 | C3 | C2 | H2 | 180.0° | 180.0° |
| C3 | C4 | C5 | C7 | 177.3° | 179.9° |
| C3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C4 | C3 | C2 | C9 | 177.7° | 180.0° |
| C4 | C3 | C2 | C1 | 0.3° | 0.0° |
| C5 | C4 | C3 | C2 | 0.6° | 0.0° |
| C4 | C5 | C7 | C6 | 177.4° | 179.8° |
| C4 | C5 | C6 | C1 | 1.1° | 0.5° |
| C4 | C5 | C6 | N8 | 179.1° | 180.0° |
| C5 | C4 | C3 | H2 | 179.4° | 180.0° |
| C4 | C5 | C7 | H4 | 88.7° | 90.1° |
| C4 | C5 | C7 | H5 | 151.3° | 150.0° |
| C4 | C5 | C7 | H6 | 31.3° | 30.0° |
| C3 | C2 | C9 | N10 | 16.9° | 0.0° |
| C3 | C2 | C9 | C1 | 178.0° | 180.0° |
| C3 | C2 | C9 | O11 | 163.4° | 179.9° |
| C3 | C2 | C1 | C6 | 1.6° | 0.3° |
| C3 | C2 | C1 | H1 | 178.4° | 180.0° |
| C2 | C3 | C4 | H3 | 179.4° | 180.0° |
| C13 | C14 | C12 | H12 | 109.5° | 107.5° |
| C13 | C14 | C12 | H13 | 109.4° | 107.5° |
| C14 | C13 | C12 | N10 | 108.5° | 107.5° |
| C14 | C13 | C12 | H10 | 109.5° | 107.5° |
| C14 | C13 | C12 | H11 | 109.5° | 107.5° |
| C13 | C14 | C12 | H9 | 106.4° | 107.5° |
| C14 | C13 | H10 | H11 | 144.8° | 145.7° |
| C13 | C14 | H12 | H13 | 144.8° | 145.7° |
| C14 | C12 | N10 | H9 | 145.7° | 145.7° |
| C14 | C12 | N10 | C9 | 130.5° | 136.3° |
| C14 | C12 | N10 | H8 | 49.5° | 43.7° |
| C12 | C14 | H12 | H13 | 144.8° | 145.7° |
| C7 | C5 | C6 | C1 | 178.6° | 179.7° |
| C7 | C5 | C6 | N8 | 1.6° | 0.2° |
| C7 | C5 | C4 | H3 | 2.7° | 0.0° |
| C5 | C7 | H4 | H5 | 120.0° | 120.0° |
| C5 | C7 | H4 | H6 | 120.0° | 120.0° |
| C5 | C7 | H5 | H6 | 120.0° | 120.0° |
| C5 | C6 | C1 | C2 | 2.0° | 0.5° |
| C5 | C6 | C1 | N8 | 179.8° | 179.4° |
| C5 | C6 | N8 | C15 | 100.5° | 154.6° |
| C5 | C6 | C1 | H1 | 177.9° | 179.7° |
| C6 | C5 | C4 | H3 | 179.8° | 179.8° |
| C6 | C5 | C7 | H4 | 88.7° | 89.7° |
| C6 | C5 | C7 | H5 | 31.4° | 30.2° |
| C6 | C5 | C7 | H6 | 151.3° | 150.2° |
| C5 | C6 | N8 | H7 | 79.5° | 25.4° |
| C12 | N10 | C9 | H8 | 180.0° | 179.9° |
| N10 | C12 | C13 | H9 | 145.1° | 145.0° |
| C12 | N10 | C9 | C2 | 179.1° | 179.9° |
| C12 | N10 | C9 | O11 | 1.2° | 0.0° |
| N10 | C12 | C13 | H10 | 0.9° | 145.0° |
| N10 | C12 | C13 | H11 | 142.0° | 0.0° |
| N10 | C12 | C14 | H12 | 142.8° | 0.0° |
| N10 | C12 | C14 | H13 | 1.7° | 145.1° |
| C9 | N10 | C12 | C13 | 61.2° | 155.1° |
| N10 | C9 | C2 | O11 | 179.7° | 179.9° |
| N10 | C9 | C2 | C1 | 165.1° | 180.0° |
| C9 | N10 | C12 | H9 | 83.8° | 9.4° |
| C13 | C12 | N10 | H8 | 118.9° | 24.9° |
| C12 | C13 | H10 | H11 | 144.8° | 145.7° |
| C9 | C2 | C1 | C6 | 176.6° | 179.7° |
| C9 | C2 | C1 | H1 | 3.4° | 0.0° |
| C9 | C2 | C3 | H2 | 2.3° | 0.0° |
| C2 | C9 | N10 | H8 | 0.9° | 0.0° |
| C1 | C2 | C9 | O11 | 14.6° | 0.1° |
| C2 | C1 | C6 | H1 | 180.0° | 179.7° |
| C2 | C1 | C6 | N8 | 178.2° | 180.0° |
| C1 | C2 | C3 | H2 | 179.7° | 180.0° |
| O11 | C9 | N10 | H8 | 178.8° | 179.9° |
| C1 | C6 | N8 | C15 | 79.3° | 24.9° |
| C1 | C6 | N8 | H7 | 100.8° | 155.1° |
| C6 | N8 | C15 | H7 | 180.0° | 180.0° |
| C6 | N8 | C15 | O21 | 3.1° | 5.5° |
| C6 | N8 | C15 | C16 | 177.4° | 174.5° |
| N8 | C6 | C1 | H1 | 1.9° | 0.3° |
| N8 | C15 | O21 | C16 | 174.0° | 180.0° |
| N8 | C15 | C16 | C17 | 12.8° | 179.7° |
| N8 | C15 | C16 | S20 | 174.2° | 0.0° |
| O21 | C15 | C16 | C17 | 161.8° | 0.3° |
| O21 | C15 | C16 | S20 | 11.3° | 180.0° |
| O21 | C15 | N8 | H7 | 176.9° | 174.5° |
| C15 | C16 | C17 | S20 | 173.2° | 179.8° |
| C15 | C16 | C17 | C18 | 175.1° | 180.0° |
| C15 | C16 | S20 | C19 | 176.5° | 179.9° |
| C16 | C15 | N8 | H7 | 2.6° | 5.5° |
| C15 | C16 | C17 | H14 | 4.9° | 0.0° |
| C16 | C17 | C18 | H14 | 180.0° | 180.0° |
| C16 | C17 | C18 | C19 | 1.0° | 0.0° |
| C17 | C16 | S20 | C19 | 1.7° | 0.3° |
| C16 | C17 | C18 | H15 | 179.0° | 180.0° |
| C18 | C17 | C16 | S20 | 1.9° | 0.2° |
| C17 | C18 | C19 | H15 | 180.0° | 180.0° |
| C17 | C18 | C19 | S20 | 0.3° | 0.2° |
| C17 | C18 | C19 | C22 | 179.6° | 180.0° |
| C16 | S20 | C19 | C18 | 1.2° | 0.3° |
| C16 | S20 | C19 | C22 | 179.5° | 179.9° |
| S20 | C16 | C17 | H14 | 178.1° | 179.8° |
| C18 | C19 | S20 | C22 | 179.4° | 179.8° |
| C18 | C19 | C22 | C23 | 125.8° | 130.0° |
| C18 | C19 | C22 | C27 | 55.8° | 50.3° |
| C19 | C18 | C17 | H14 | 179.0° | 180.0° |
| S20 | C19 | C22 | C23 | 55.0° | 49.8° |
| S20 | C19 | C22 | C27 | 123.4° | 129.9° |
| S20 | C19 | C18 | H15 | 179.7° | 179.8° |
| C19 | C22 | C23 | C27 | 178.5° | 179.7° |
| C19 | C22 | C23 | C24 | 179.6° | 180.0° |
| C19 | C22 | C27 | CL1 | 2.0° | 0.0° |
| C19 | C22 | C27 | C26 | 179.8° | 179.7° |
| C22 | C19 | C18 | H15 | 0.4° | 0.0° |
| C19 | C22 | C23 | H16 | 0.4° | 0.0° |
| C22 | C23 | C24 | H16 | 180.0° | 180.0° |
| C23 | C22 | C27 | CL1 | 176.4° | 179.7° |
| C23 | C22 | C27 | C26 | 1.7° | 0.5° |
| C22 | C23 | C24 | C25 | 0.2° | 0.0° |
| C22 | C23 | C24 | H17 | 179.8° | 180.0° |
| C27 | C22 | C23 | C24 | 1.2° | 0.3° |
| C22 | C27 | CL1 | C26 | 178.2° | 179.7° |
| C22 | C27 | C26 | C25 | 0.9° | 0.5° |
| C27 | C22 | C23 | H16 | 178.8° | 179.7° |
| C22 | C27 | C26 | H19 | 179.1° | 179.7° |
| C23 | C24 | C25 | H17 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 1.2° | 0.0° |
| C23 | C24 | C25 | H18 | 178.9° | 180.0° |
| CL1 | C27 | C26 | C25 | 177.3° | 179.7° |
| CL1 | C27 | C26 | H19 | 2.7° | 0.0° |
| C27 | C26 | C25 | C24 | 0.6° | 0.3° |
| C27 | C26 | C25 | H19 | 180.0° | 179.7° |
| C27 | C26 | C25 | H18 | 179.4° | 179.7° |
| C24 | C25 | C26 | H18 | 180.0° | 179.9° |
| C25 | C24 | C23 | H16 | 179.8° | 180.0° |
| C24 | C25 | C26 | H19 | 179.4° | 180.0° |
| C26 | C25 | C24 | H17 | 178.8° | 180.0° |
| H2 | C3 | C4 | H3 | 0.6° | 0.1° |
| H4 | C7 | H5 | H6 | 120.0° | 120.1° |
| H8 | N10 | C12 | H9 | 96.2° | 170.6° |
| H9 | C12 | C13 | H10 | 144.1° | 0.0° |
| H9 | C12 | C13 | H11 | 3.1° | 145.0° |
| H9 | C12 | C14 | H12 | 3.1° | 145.0° |
| H9 | C12 | C14 | H13 | 144.2° | 0.1° |
| H10 | C13 | C14 | H12 | 141.1° | 145.0° |
| H10 | C13 | C14 | H13 | 0.0° | 0.0° |
| H11 | C13 | C14 | H12 | 0.0° | 0.0° |
| H11 | C13 | C14 | H13 | 141.1° | 145.1° |
| H14 | C17 | C18 | H15 | 1.0° | 0.0° |
| H16 | C23 | C24 | H17 | 0.2° | 0.0° |
| H17 | C24 | C25 | H18 | 1.1° | 0.1° |
| H18 | C25 | C26 | H19 | 0.6° | 0.1° |
