8A7
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C10 | C09 | sing | 1.38Å | 1.39Å | Aromatic |
| O28 | C27 | doub | 1.21Å | 1.40Å | |
| C12 | C07 | doub | 1.40Å | 1.39Å | Aromatic |
| C27 | N29 | sing | 1.32Å | 1.35Å | |
| C27 | C26 | sing | 1.51Å | 1.41Å | |
| N29 | C30 | sing | 1.33Å | 1.34Å | |
| C09 | C08 | doub | 1.38Å | 1.39Å | Aromatic |
| C26 | C25 | sing | 1.53Å | 1.53Å | |
| C26 | S32 | sing | 1.83Å | 1.71Å | |
| C30 | O31 | doub | 1.22Å | 1.38Å | |
| C30 | S32 | sing | 1.77Å | 1.70Å | |
| C25 | C19 | sing | 1.51Å | 1.52Å | |
| C18 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C19 | sing | 1.37Å | 1.40Å | Aromatic |
| C07 | C08 | sing | 1.40Å | 1.39Å | Aromatic |
| C07 | C05 | sing | 1.48Å | 1.52Å | |
| C17 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| N04 | C05 | doub | 1.31Å | 1.34Å | Aromatic |
| N04 | C03 | sing | 1.34Å | 1.37Å | Aromatic |
| C19 | C20 | doub | 1.40Å | 1.41Å | Aromatic |
| C05 | O06 | sing | 1.34Å | 1.30Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C14 | O15 | sing | 1.43Å | 1.40Å | |
| C03 | C13 | sing | 1.51Å | 1.54Å | |
| C03 | C02 | doub | 1.35Å | 1.41Å | Aromatic |
| C16 | O15 | sing | 1.36Å | 1.39Å | |
| C16 | C21 | doub | 1.42Å | 1.42Å | Aromatic |
| O06 | C02 | sing | 1.35Å | 1.32Å | Aromatic |
| C20 | C21 | sing | 1.40Å | 1.40Å | Aromatic |
| C20 | S24 | sing | 1.76Å | 1.73Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C21 | C22 | sing | 1.45Å | 1.46Å | Aromatic |
| S24 | C23 | sing | 1.75Å | 1.70Å | Aromatic |
| C22 | C23 | doub | 1.32Å | 1.40Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.09Å | 1.10Å | |
| C17 | H4 | sing | 1.08Å | 1.08Å | |
| C22 | H5 | sing | 1.08Å | 1.08Å | |
| C01 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.08Å | 1.08Å | |
| C09 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.08Å | 1.08Å | |
| C23 | H16 | sing | 1.08Å | 1.08Å | |
| C25 | H17 | sing | 1.09Å | 1.10Å | |
| C25 | H18 | sing | 1.09Å | 1.10Å | |
| N29 | H19 | sing | 0.97Å | 1.00Å | |
| C26 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | C12 | 119.6° | 120.1° |
| C11 | C10 | C09 | 120.4° | 120.3° |
| C11 | C10 | H1 | 119.8° | 119.8° |
| C10 | C11 | H11 | 120.2° | 120.0° |
| C11 | C12 | C07 | 120.0° | 119.8° |
| C12 | C11 | H11 | 120.2° | 119.9° |
| C11 | C12 | H12 | 120.0° | 120.1° |
| C10 | C09 | C08 | 120.0° | 120.2° |
| C09 | C10 | H1 | 119.8° | 119.9° |
| C10 | C09 | H10 | 120.0° | 119.9° |
| O28 | C27 | N29 | 121.6° | 123.1° |
| O28 | C27 | C26 | 122.4° | 123.1° |
| C12 | C07 | C08 | 120.6° | 119.7° |
| C12 | C07 | C05 | 119.7° | 120.1° |
| C07 | C12 | H12 | 120.0° | 120.1° |
| N29 | C27 | C26 | 116.0° | 113.8° |
| C27 | N29 | C30 | 113.4° | 121.2° |
| C27 | N29 | H19 | 123.3° | 119.3° |
| C27 | C26 | C25 | 121.6° | 110.7° |
| C27 | C26 | S32 | 105.6° | 103.0° |
| C27 | C26 | H20 | 90.7° | 110.9° |
| N29 | C30 | O31 | 123.5° | 126.1° |
| N29 | C30 | S32 | 110.6° | 107.7° |
| C30 | N29 | H19 | 123.3° | 119.4° |
| C09 | C08 | C07 | 119.4° | 119.9° |
| C09 | C08 | H9 | 120.3° | 120.1° |
| C08 | C09 | H10 | 120.0° | 119.9° |
| C25 | C26 | S32 | 132.8° | 110.7° |
| C26 | C25 | C19 | 119.6° | 109.5° |
| C26 | C25 | H17 | 106.9° | 109.4° |
| C26 | C25 | H18 | 106.9° | 109.5° |
| C25 | C26 | H20 | 90.7° | 110.6° |
| C26 | S32 | C30 | 94.2° | 94.2° |
| S32 | C26 | H20 | 90.6° | 110.7° |
| O31 | C30 | S32 | 125.8° | 126.2° |
| C25 | C19 | C18 | 110.1° | 119.8° |
| C25 | C19 | C20 | 128.5° | 119.8° |
| C19 | C25 | H17 | 106.9° | 109.5° |
| C19 | C25 | H18 | 106.9° | 109.5° |
| C17 | C18 | C19 | 121.3° | 120.2° |
| C18 | C17 | C16 | 118.0° | 120.4° |
| C18 | C17 | H4 | 121.0° | 119.8° |
| C17 | C18 | H15 | 119.4° | 119.9° |
| C18 | C19 | C20 | 121.4° | 120.5° |
| C19 | C18 | H15 | 119.3° | 119.8° |
| C08 | C07 | C05 | 119.6° | 120.2° |
| C07 | C08 | H9 | 120.3° | 120.1° |
| C07 | C05 | N04 | 125.3° | 125.7° |
| C07 | C05 | O06 | 124.5° | 125.7° |
| C17 | C16 | O15 | 117.2° | 119.9° |
| C17 | C16 | C21 | 121.9° | 120.3° |
| C16 | C17 | H4 | 121.0° | 119.8° |
| C05 | N04 | C03 | 107.5° | 108.6° |
| N04 | C05 | O06 | 110.2° | 108.6° |
| N04 | C03 | C13 | 126.6° | 126.0° |
| N04 | C03 | C02 | 104.9° | 107.9° |
| C19 | C20 | C21 | 116.9° | 119.9° |
| C19 | C20 | S24 | 137.9° | 130.5° |
| C05 | O06 | C02 | 109.5° | 107.7° |
| C13 | C14 | O15 | 105.1° | 109.5° |
| C14 | C13 | C03 | 113.6° | 109.5° |
| C14 | C13 | H2 | 108.4° | 109.5° |
| C14 | C13 | H3 | 108.4° | 109.5° |
| C13 | C14 | H13 | 110.6° | 109.4° |
| C13 | C14 | H14 | 110.6° | 109.5° |
| C14 | O15 | C16 | 111.8° | 117.0° |
| O15 | C14 | H13 | 110.5° | 109.5° |
| O15 | C14 | H14 | 110.5° | 109.5° |
| C13 | C03 | C02 | 128.4° | 126.1° |
| C03 | C13 | H2 | 108.5° | 109.5° |
| C03 | C13 | H3 | 108.5° | 109.5° |
| C03 | C02 | O06 | 107.8° | 107.3° |
| C03 | C02 | C01 | 127.0° | 126.4° |
| O15 | C16 | C21 | 120.9° | 119.8° |
| C16 | C21 | C20 | 120.5° | 118.8° |
| C16 | C21 | C22 | 124.1° | 129.4° |
| O06 | C02 | C01 | 125.2° | 126.4° |
| C21 | C20 | S24 | 105.2° | 109.6° |
| C20 | C21 | C22 | 115.4° | 111.9° |
| C20 | S24 | C23 | 98.9° | 92.2° |
| C02 | C01 | H6 | 109.5° | 109.5° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C21 | C22 | C23 | 113.4° | 114.9° |
| C21 | C22 | H5 | 123.3° | 122.5° |
| S24 | C23 | C22 | 107.1° | 111.4° |
| S24 | C23 | H16 | 126.5° | 124.3° |
| C23 | C22 | H5 | 123.3° | 122.6° |
| C22 | C23 | H16 | 126.4° | 124.3° |
| H2 | C13 | H3 | 109.5° | 109.4° |
| H6 | C01 | H7 | 109.5° | 109.4° |
| H6 | C01 | H8 | 109.5° | 109.5° |
| H7 | C01 | H8 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.4° |
| H17 | C25 | H18 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C11 | C10 | C09 | H1 | 180.0° | 179.8° |
| C10 | C11 | C12 | C07 | 1.1° | 0.0° |
| C11 | C10 | C09 | C08 | 0.1° | 0.2° |
| C11 | C10 | C09 | H10 | 179.9° | 179.7° |
| C10 | C11 | C12 | H12 | 178.9° | 180.0° |
| C12 | C11 | C10 | C09 | 0.1° | 0.0° |
| C11 | C12 | C07 | H12 | 180.0° | 179.9° |
| C11 | C12 | C07 | C08 | 1.9° | 0.3° |
| C11 | C12 | C07 | C05 | 178.7° | 179.7° |
| C12 | C11 | C10 | H1 | 179.9° | 179.7° |
| C10 | C09 | C08 | H10 | 180.0° | 179.9° |
| C10 | C09 | C08 | C07 | 0.8° | 0.5° |
| C10 | C09 | C08 | H9 | 179.2° | 179.5° |
| C09 | C10 | C11 | H11 | 179.9° | 180.0° |
| O28 | C27 | N29 | C26 | 179.3° | 180.0° |
| O28 | C27 | N29 | C30 | 179.3° | 180.0° |
| O28 | C27 | C26 | C25 | 5.0° | 61.6° |
| O28 | C27 | C26 | S32 | 177.1° | 180.0° |
| O28 | C27 | N29 | H19 | 0.7° | 0.0° |
| O28 | C27 | C26 | H20 | 86.2° | 61.6° |
| C12 | C07 | C08 | C09 | 1.8° | 0.5° |
| C12 | C07 | C08 | C05 | 176.8° | 179.4° |
| C12 | C07 | C05 | N04 | 5.9° | 1.0° |
| C12 | C07 | C05 | O06 | 176.4° | 179.4° |
| C12 | C07 | C08 | H9 | 178.2° | 179.5° |
| C07 | C12 | C11 | H11 | 178.9° | 180.0° |
| C27 | N29 | C30 | H19 | 180.0° | 180.0° |
| N29 | C27 | C26 | C25 | 174.3° | 118.4° |
| N29 | C27 | C26 | S32 | 3.6° | 0.0° |
| C27 | N29 | C30 | O31 | 179.3° | 180.0° |
| C27 | N29 | C30 | S32 | 1.6° | 0.0° |
| N29 | C27 | C26 | H20 | 94.5° | 118.4° |
| C26 | C27 | N29 | C30 | 1.4° | 0.0° |
| C27 | C26 | C25 | S32 | 177.3° | 113.6° |
| C27 | C26 | C25 | H20 | 91.3° | 123.3° |
| C27 | C26 | S32 | H20 | 90.9° | 118.6° |
| C27 | C26 | S32 | C30 | 3.7° | 0.0° |
| C27 | C26 | C25 | C19 | 176.7° | 180.0° |
| C27 | C26 | C25 | H17 | 55.3° | 60.0° |
| C27 | C26 | C25 | H18 | 61.8° | 59.9° |
| C26 | C27 | N29 | H19 | 178.6° | 180.0° |
| N29 | C30 | S32 | C26 | 3.2° | 0.0° |
| N29 | C30 | O31 | S32 | 177.3° | 180.0° |
| C09 | C08 | C07 | H9 | 180.0° | 180.0° |
| C09 | C08 | C07 | C05 | 178.6° | 180.0° |
| C08 | C09 | C10 | H1 | 179.9° | 180.0° |
| C25 | C26 | S32 | H20 | 91.5° | 123.0° |
| C25 | C26 | S32 | C30 | 173.9° | 118.4° |
| C26 | C25 | C19 | H17 | 121.5° | 120.0° |
| C26 | C25 | C19 | H18 | 121.4° | 120.0° |
| C26 | C25 | C19 | C18 | 126.6° | 95.1° |
| C26 | C25 | C19 | C20 | 54.2° | 85.0° |
| C26 | C25 | H17 | H18 | 115.4° | 120.0° |
| C26 | S32 | C30 | O31 | 179.2° | 180.0° |
| S32 | C26 | C25 | C19 | 0.6° | 66.4° |
| S32 | C26 | C25 | H17 | 122.0° | 53.6° |
| S32 | C26 | C25 | H18 | 120.9° | 173.5° |
| O31 | C30 | N29 | H19 | 0.7° | 0.0° |
| S32 | C30 | N29 | H19 | 178.4° | 180.0° |
| C30 | S32 | C26 | H20 | 94.7° | 118.6° |
| C25 | C19 | C18 | C17 | 178.9° | 180.0° |
| C25 | C19 | C18 | C20 | 179.3° | 179.9° |
| C25 | C19 | C20 | C21 | 179.3° | 179.7° |
| C25 | C19 | C20 | S24 | 0.5° | 0.3° |
| C25 | C19 | C18 | H15 | 1.1° | 0.1° |
| C19 | C25 | H17 | H18 | 115.4° | 120.0° |
| C19 | C25 | C26 | H20 | 92.0° | 56.6° |
| C17 | C18 | C19 | H15 | 180.0° | 179.9° |
| C18 | C17 | C16 | H4 | 180.0° | 179.7° |
| C17 | C18 | C19 | C20 | 1.7° | 0.1° |
| C18 | C17 | C16 | O15 | 179.6° | 179.7° |
| C18 | C17 | C16 | C21 | 1.4° | 0.3° |
| C19 | C18 | C17 | C16 | 0.2° | 0.0° |
| C18 | C19 | C20 | C21 | 1.5° | 0.2° |
| C18 | C19 | C20 | S24 | 179.6° | 179.6° |
| C19 | C18 | C17 | H4 | 179.8° | 179.7° |
| C18 | C19 | C25 | H17 | 112.0° | 145.0° |
| C18 | C19 | C25 | H18 | 5.1° | 25.0° |
| C08 | C07 | C05 | N04 | 171.0° | 179.5° |
| C08 | C07 | C05 | O06 | 6.8° | 0.0° |
| C07 | C08 | C09 | H10 | 179.2° | 179.4° |
| C08 | C07 | C12 | H12 | 178.0° | 179.7° |
| C07 | C05 | N04 | O06 | 178.1° | 179.6° |
| C07 | C05 | N04 | C03 | 178.7° | 179.9° |
| C07 | C05 | O06 | C02 | 178.7° | 180.0° |
| C05 | C07 | C08 | H9 | 1.4° | 0.1° |
| C05 | C07 | C12 | H12 | 1.3° | 0.2° |
| C17 | C16 | O15 | C14 | 4.1° | 0.0° |
| C17 | C16 | O15 | C21 | 179.0° | 180.0° |
| C17 | C16 | C21 | C20 | 1.6° | 0.6° |
| C17 | C16 | C21 | C22 | 179.1° | 179.4° |
| C16 | C17 | C18 | H15 | 179.8° | 180.0° |
| C05 | N04 | C03 | C13 | 179.7° | 180.0° |
| C05 | N04 | C03 | C02 | 0.4° | 0.0° |
| N04 | C05 | O06 | C02 | 0.6° | 0.4° |
| C03 | N04 | C05 | O06 | 0.7° | 0.3° |
| N04 | C03 | C13 | C14 | 89.6° | 90.0° |
| N04 | C03 | C13 | C02 | 179.1° | 180.0° |
| N04 | C03 | C02 | O06 | 0.1° | 0.3° |
| N04 | C03 | C02 | C01 | 179.5° | 180.0° |
| N04 | C03 | C13 | H2 | 149.8° | 30.0° |
| N04 | C03 | C13 | H3 | 31.0° | 150.0° |
| C19 | C20 | C21 | C16 | 0.1° | 0.6° |
| C19 | C20 | C21 | S24 | 179.2° | 179.5° |
| C19 | C20 | C21 | C22 | 179.4° | 179.5° |
| C19 | C20 | S24 | C23 | 179.1° | 179.4° |
| C20 | C19 | C18 | H15 | 178.3° | 180.0° |
| C20 | C19 | C25 | H17 | 67.3° | 34.9° |
| C20 | C19 | C25 | H18 | 175.6° | 154.9° |
| C05 | O06 | C02 | C03 | 0.3° | 0.4° |
| C05 | O06 | C02 | C01 | 179.9° | 179.8° |
| C13 | C14 | O15 | H13 | 119.3° | 120.0° |
| C13 | C14 | O15 | H14 | 119.3° | 120.1° |
| C14 | C13 | C03 | H2 | 120.6° | 120.0° |
| C14 | C13 | C03 | H3 | 120.6° | 120.0° |
| C14 | C13 | C03 | C02 | 91.3° | 90.0° |
| C13 | C14 | O15 | C16 | 165.1° | 180.0° |
| C14 | C13 | H2 | H3 | 118.1° | 120.0° |
| C13 | C14 | H13 | H14 | 122.0° | 120.0° |
| O15 | C14 | C13 | C03 | 79.6° | 180.0° |
| C14 | O15 | C16 | C21 | 176.9° | 180.0° |
| O15 | C14 | C13 | H2 | 41.0° | 60.0° |
| O15 | C14 | C13 | H3 | 159.8° | 60.0° |
| O15 | C14 | H13 | H14 | 122.0° | 120.0° |
| C13 | C03 | C02 | O06 | 179.3° | 179.8° |
| C13 | C03 | C02 | C01 | 0.2° | 0.0° |
| C03 | C13 | H2 | H3 | 118.2° | 120.0° |
| C03 | C13 | C14 | H13 | 39.7° | 60.0° |
| C03 | C13 | C14 | H14 | 161.1° | 60.0° |
| C03 | C02 | O06 | C01 | 179.5° | 179.8° |
| C02 | C03 | C13 | H2 | 29.3° | 150.0° |
| C02 | C03 | C13 | H3 | 148.1° | 30.0° |
| C03 | C02 | C01 | H6 | 179.4° | 90.0° |
| C03 | C02 | C01 | H7 | 60.6° | 150.0° |
| C03 | C02 | C01 | H8 | 59.5° | 30.0° |
| O15 | C16 | C21 | C20 | 179.4° | 179.4° |
| O15 | C16 | C21 | C22 | 0.1° | 0.5° |
| O15 | C16 | C17 | H4 | 0.4° | 0.0° |
| C16 | O15 | C14 | H13 | 45.8° | 60.0° |
| C16 | O15 | C14 | H14 | 75.6° | 59.9° |
| C16 | C21 | C20 | C22 | 179.3° | 180.0° |
| C16 | C21 | C20 | S24 | 179.1° | 180.0° |
| C16 | C21 | C22 | C23 | 179.1° | 180.0° |
| C21 | C16 | C17 | H4 | 178.6° | 180.0° |
| C16 | C21 | C22 | H5 | 0.9° | 0.0° |
| O06 | C02 | C01 | H6 | 0.0° | 90.3° |
| O06 | C02 | C01 | H7 | 120.0° | 29.7° |
| O06 | C02 | C01 | H8 | 120.0° | 149.7° |
| C21 | C20 | S24 | C23 | 0.2° | 0.0° |
| C20 | C21 | C22 | C23 | 0.3° | 0.0° |
| C20 | C21 | C22 | H5 | 179.7° | 180.0° |
| S24 | C20 | C21 | C22 | 0.2° | 0.0° |
| C20 | S24 | C23 | C22 | 0.0° | 0.0° |
| C20 | S24 | C23 | H16 | 180.0° | 180.0° |
| C02 | C01 | H6 | H7 | 120.0° | 120.0° |
| C02 | C01 | H6 | H8 | 120.0° | 120.0° |
| C02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C21 | C22 | C23 | S24 | 0.1° | 0.0° |
| C21 | C22 | C23 | H5 | 180.0° | 180.0° |
| C21 | C22 | C23 | H16 | 179.9° | 180.0° |
| S24 | C23 | C22 | H16 | 180.0° | 180.0° |
| S24 | C23 | C22 | H5 | 179.9° | 179.9° |
| H1 | C10 | C09 | H10 | 0.1° | 0.1° |
| H1 | C10 | C11 | H11 | 0.1° | 0.3° |
| H2 | C13 | C14 | H13 | 160.3° | 180.0° |
| H2 | C13 | C14 | H14 | 78.3° | 60.1° |
| H3 | C13 | C14 | H13 | 80.9° | 60.0° |
| H3 | C13 | C14 | H14 | 40.5° | 180.0° |
| H4 | C17 | C18 | H15 | 0.2° | 0.3° |
| H5 | C22 | C23 | H16 | 0.1° | 0.0° |
| H6 | C01 | H7 | H8 | 120.0° | 120.0° |
| H9 | C08 | C09 | H10 | 0.8° | 0.6° |
| H11 | C11 | C12 | H12 | 1.1° | 0.1° |
| H17 | C25 | C26 | H20 | 146.5° | 176.6° |
| H18 | C25 | C26 | H20 | 29.4° | 63.4° |
