2CX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C12 | sing | 1.39Å | 1.42Å | Aromatic |
| C11 | C10 | doub | 1.38Å | 1.44Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.37Å | Aromatic |
| C10 | C09 | sing | 1.39Å | 1.41Å | Aromatic |
| O01 | S02 | doub | 1.42Å | 1.41Å | |
| C13 | C14 | sing | 1.39Å | 1.48Å | Aromatic |
| C09 | C14 | doub | 1.40Å | 1.39Å | Aromatic |
| C09 | N08 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C15 | sing | 1.47Å | 1.50Å | Aromatic |
| O06 | C05 | sing | 1.43Å | 1.43Å | |
| C07 | N08 | sing | 1.46Å | 1.46Å | |
| C07 | C05 | sing | 1.53Å | 1.53Å | |
| O28 | S02 | doub | 1.42Å | 1.52Å | |
| S02 | C27 | sing | 1.81Å | 1.80Å | |
| S02 | N03 | sing | 1.66Å | 1.70Å | |
| N08 | C16 | sing | 1.38Å | 1.37Å | Aromatic |
| C04 | C05 | sing | 1.53Å | 1.59Å | |
| C04 | N03 | sing | 1.47Å | 1.44Å | |
| C15 | C16 | doub | 1.40Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.39Å | 1.40Å | Aromatic |
| N03 | C21 | sing | 1.46Å | 1.45Å | |
| C16 | C17 | sing | 1.39Å | 1.43Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.45Å | Aromatic |
| C21 | C22 | sing | 1.51Å | 1.53Å | |
| C17 | C18 | doub | 1.38Å | 1.43Å | Aromatic |
| C19 | C18 | sing | 1.39Å | 1.37Å | Aromatic |
| C22 | C23 | doub | 1.34Å | 1.41Å | Aromatic |
| C22 | O26 | sing | 1.34Å | 1.35Å | Aromatic |
| C23 | C24 | sing | 1.41Å | 1.39Å | Aromatic |
| O26 | C25 | sing | 1.34Å | 1.35Å | Aromatic |
| C24 | C25 | doub | 1.35Å | 1.40Å | Aromatic |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C13 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C20 | H4 | sing | 1.08Å | 1.08Å | |
| C21 | H5 | sing | 1.09Å | 1.10Å | |
| C21 | H6 | sing | 1.09Å | 1.10Å | |
| C24 | H7 | sing | 1.08Å | 1.08Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C05 | H10 | sing | 1.09Å | 1.10Å | |
| O06 | H11 | sing | 0.97Å | 0.95Å | |
| C07 | H12 | sing | 1.09Å | 1.10Å | |
| C07 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.08Å | 1.08Å | |
| C12 | H15 | sing | 1.08Å | 1.08Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å | |
| C23 | H18 | sing | 1.08Å | 1.08Å | |
| C25 | H19 | sing | 1.08Å | 1.08Å | |
| C27 | H20 | sing | 1.09Å | 1.10Å | |
| C27 | H21 | sing | 1.09Å | 1.10Å | |
| C27 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C12 | C11 | C10 | 119.5° | 120.5° |
| C11 | C12 | C13 | 121.6° | 120.2° |
| C12 | C11 | H14 | 120.3° | 119.7° |
| C11 | C12 | H15 | 119.2° | 119.9° |
| C11 | C10 | C09 | 119.3° | 120.1° |
| C11 | C10 | H1 | 120.4° | 120.0° |
| C10 | C11 | H14 | 120.3° | 119.7° |
| C12 | C13 | C14 | 118.9° | 119.8° |
| C12 | C13 | H2 | 120.6° | 120.1° |
| C13 | C12 | H15 | 119.2° | 119.9° |
| C10 | C09 | C14 | 121.0° | 119.3° |
| C10 | C09 | N08 | 130.0° | 132.4° |
| C09 | C10 | H1 | 120.3° | 120.0° |
| O01 | S02 | O28 | 101.5° | 121.0° |
| O01 | S02 | C27 | 108.9° | 110.6° |
| O01 | S02 | N03 | 112.8° | 104.3° |
| C13 | C14 | C09 | 119.7° | 120.1° |
| C13 | C14 | C15 | 134.7° | 133.4° |
| C14 | C13 | H2 | 120.6° | 120.1° |
| C14 | C09 | N08 | 109.0° | 108.4° |
| C09 | C14 | C15 | 105.6° | 106.5° |
| C09 | N08 | C07 | 123.4° | 124.8° |
| C09 | N08 | C16 | 111.0° | 110.3° |
| C14 | C15 | C16 | 106.2° | 106.5° |
| C14 | C15 | C20 | 133.6° | 133.4° |
| O06 | C05 | C07 | 107.6° | 109.5° |
| O06 | C05 | C04 | 105.5° | 109.5° |
| O06 | C05 | H10 | 112.2° | 109.5° |
| C05 | O06 | H11 | 109.5° | 114.0° |
| N08 | C07 | C05 | 111.6° | 109.4° |
| C07 | N08 | C16 | 125.6° | 124.9° |
| N08 | C07 | H12 | 109.0° | 109.5° |
| N08 | C07 | H13 | 108.9° | 109.5° |
| C07 | C05 | C04 | 111.1° | 109.4° |
| C07 | C05 | H10 | 110.6° | 109.5° |
| C05 | C07 | H12 | 108.9° | 109.4° |
| C05 | C07 | H13 | 109.0° | 109.5° |
| O28 | S02 | C27 | 111.3° | 110.6° |
| O28 | S02 | N03 | 109.3° | 104.3° |
| C27 | S02 | N03 | 112.5° | 104.5° |
| S02 | C27 | H20 | 109.5° | 109.5° |
| S02 | C27 | H21 | 109.4° | 109.5° |
| S02 | C27 | H22 | 109.5° | 109.5° |
| S02 | N03 | C04 | 110.8° | 120.0° |
| S02 | N03 | C21 | 110.6° | 120.0° |
| N08 | C16 | C15 | 108.3° | 108.4° |
| N08 | C16 | C17 | 131.2° | 132.3° |
| C05 | C04 | N03 | 112.5° | 109.4° |
| C05 | C04 | H8 | 108.7° | 109.5° |
| C05 | C04 | H9 | 108.7° | 109.5° |
| C04 | C05 | H10 | 109.8° | 109.5° |
| C04 | N03 | C21 | 114.1° | 120.0° |
| N03 | C04 | H8 | 108.7° | 109.4° |
| N03 | C04 | H9 | 108.7° | 109.5° |
| C16 | C15 | C20 | 120.2° | 120.1° |
| C15 | C16 | C17 | 120.5° | 119.3° |
| C15 | C20 | C19 | 120.0° | 119.8° |
| C15 | C20 | H4 | 120.0° | 120.1° |
| N03 | C21 | C22 | 116.4° | 109.4° |
| N03 | C21 | H5 | 107.7° | 109.5° |
| N03 | C21 | H6 | 107.7° | 109.4° |
| C16 | C17 | C18 | 118.9° | 120.1° |
| C16 | C17 | H3 | 120.6° | 120.0° |
| C20 | C19 | C18 | 119.9° | 120.2° |
| C19 | C20 | H4 | 120.0° | 120.1° |
| C20 | C19 | H17 | 120.1° | 119.9° |
| C21 | C22 | C23 | 127.9° | 125.8° |
| C21 | C22 | O26 | 124.9° | 125.8° |
| C22 | C21 | H5 | 107.7° | 109.4° |
| C22 | C21 | H6 | 107.7° | 109.4° |
| C17 | C18 | C19 | 120.6° | 120.6° |
| C18 | C17 | H3 | 120.5° | 120.0° |
| C17 | C18 | H16 | 119.7° | 119.7° |
| C19 | C18 | H16 | 119.7° | 119.7° |
| C18 | C19 | H17 | 120.1° | 119.9° |
| C23 | C22 | O26 | 107.1° | 108.5° |
| C22 | C23 | C24 | 107.0° | 106.8° |
| C22 | C23 | H18 | 126.5° | 126.6° |
| C22 | O26 | C25 | 111.2° | 109.4° |
| C23 | C24 | C25 | 107.6° | 106.8° |
| C23 | C24 | H7 | 126.2° | 126.6° |
| C24 | C23 | H18 | 126.5° | 126.5° |
| O26 | C25 | C24 | 107.1° | 108.4° |
| O26 | C25 | H19 | 126.4° | 125.8° |
| C25 | C24 | H7 | 126.2° | 126.6° |
| C24 | C25 | H19 | 126.5° | 125.8° |
| H5 | C21 | H6 | 109.5° | 109.6° |
| H8 | C04 | H9 | 109.5° | 109.5° |
| H12 | C07 | H13 | 109.5° | 109.4° |
| H20 | C27 | H21 | 109.5° | 109.5° |
| H20 | C27 | H22 | 109.4° | 109.4° |
| H21 | C27 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C12 | C11 | C10 | H14 | 180.0° | 180.0° |
| C11 | C12 | C13 | H15 | 180.0° | 180.0° |
| C12 | C11 | C10 | C09 | 0.6° | 0.0° |
| C11 | C12 | C13 | C14 | 1.3° | 0.2° |
| C12 | C11 | C10 | H1 | 179.4° | 179.8° |
| C11 | C12 | C13 | H2 | 178.7° | 179.8° |
| C10 | C11 | C12 | C13 | 0.8° | 0.0° |
| C11 | C10 | C09 | H1 | 180.0° | 179.8° |
| C11 | C10 | C09 | C14 | 1.0° | 0.2° |
| C11 | C10 | C09 | N08 | 179.7° | 179.8° |
| C10 | C11 | C12 | H15 | 179.2° | 180.0° |
| C12 | C13 | C14 | H2 | 180.0° | 179.5° |
| C12 | C13 | C14 | C09 | 1.7° | 0.4° |
| C12 | C13 | C14 | C15 | 179.4° | 180.0° |
| C13 | C12 | C11 | H14 | 179.2° | 180.0° |
| C10 | C09 | C14 | C13 | 1.5° | 0.4° |
| C10 | C09 | C14 | N08 | 179.4° | 179.9° |
| C10 | C09 | C14 | C15 | 179.9° | 179.9° |
| C10 | C09 | N08 | C07 | 0.0° | 0.3° |
| C10 | C09 | N08 | C16 | 179.8° | 179.4° |
| C09 | C10 | C11 | H14 | 179.4° | 180.0° |
| O01 | S02 | O28 | C27 | 115.7° | 131.5° |
| O01 | S02 | O28 | N03 | 119.4° | 116.7° |
| O01 | S02 | C27 | N03 | 125.8° | 111.6° |
| O01 | S02 | N03 | C04 | 17.2° | 30.0° |
| O01 | S02 | N03 | C21 | 144.7° | 150.0° |
| O01 | S02 | C27 | H20 | 180.0° | 76.7° |
| O01 | S02 | C27 | H21 | 60.0° | 163.3° |
| O01 | S02 | C27 | H22 | 60.0° | 43.3° |
| C13 | C14 | C09 | C15 | 178.3° | 179.7° |
| C13 | C14 | C09 | N08 | 179.0° | 179.5° |
| C13 | C14 | C15 | C16 | 178.3° | 180.0° |
| C13 | C14 | C15 | C20 | 1.3° | 0.9° |
| C14 | C13 | C12 | H15 | 178.7° | 179.8° |
| C14 | C09 | N08 | C07 | 179.3° | 179.8° |
| C14 | C09 | N08 | C16 | 0.8° | 0.6° |
| C09 | C14 | C15 | C16 | 0.4° | 0.4° |
| C09 | C14 | C15 | C20 | 179.2° | 179.4° |
| C14 | C09 | C10 | H1 | 179.0° | 180.0° |
| C09 | C14 | C13 | H2 | 178.3° | 180.0° |
| N08 | C09 | C14 | C15 | 0.7° | 0.2° |
| C09 | N08 | C07 | C16 | 179.9° | 179.0° |
| C09 | N08 | C07 | C05 | 90.0° | 89.0° |
| C09 | N08 | C16 | C15 | 0.5° | 0.9° |
| C09 | N08 | C16 | C17 | 179.3° | 179.0° |
| N08 | C09 | C10 | H1 | 0.3° | 0.1° |
| C09 | N08 | C07 | H12 | 149.6° | 151.1° |
| C09 | N08 | C07 | H13 | 30.3° | 31.1° |
| C14 | C15 | C16 | N08 | 0.1° | 0.8° |
| C14 | C15 | C16 | C20 | 179.7° | 179.2° |
| C14 | C15 | C16 | C17 | 179.8° | 179.2° |
| C14 | C15 | C20 | C19 | 180.0° | 179.0° |
| C15 | C14 | C13 | H2 | 0.6° | 0.4° |
| C14 | C15 | C20 | H4 | 0.0° | 1.2° |
| O06 | C05 | C07 | N08 | 63.2° | 65.0° |
| O06 | C05 | C07 | C04 | 115.0° | 120.0° |
| O06 | C05 | C07 | H10 | 122.8° | 120.0° |
| O06 | C05 | C04 | H10 | 121.0° | 120.0° |
| O06 | C05 | C04 | N03 | 68.8° | 65.0° |
| O06 | C05 | C04 | H8 | 170.8° | 54.9° |
| O06 | C05 | C04 | H9 | 51.7° | 175.0° |
| O06 | C05 | C07 | H12 | 176.5° | 55.0° |
| O06 | C05 | C07 | H13 | 57.1° | 174.9° |
| N08 | C07 | C05 | H12 | 120.3° | 120.0° |
| N08 | C07 | C05 | H13 | 120.3° | 120.1° |
| N08 | C07 | C05 | C04 | 178.1° | 175.1° |
| C07 | N08 | C16 | C15 | 179.6° | 180.0° |
| C07 | N08 | C16 | C17 | 0.5° | 0.1° |
| N08 | C07 | C05 | H10 | 59.6° | 55.0° |
| N08 | C07 | H12 | H13 | 119.0° | 120.1° |
| C05 | C07 | N08 | C16 | 89.8° | 90.0° |
| C07 | C05 | C04 | H10 | 122.7° | 120.0° |
| C07 | C05 | C04 | N03 | 175.0° | 175.0° |
| C07 | C05 | C04 | H8 | 54.5° | 65.0° |
| C07 | C05 | C04 | H9 | 64.6° | 55.0° |
| C07 | C05 | O06 | H11 | 117.4° | 60.0° |
| C05 | C07 | H12 | H13 | 119.0° | 120.0° |
| O28 | S02 | C27 | N03 | 123.0° | 111.6° |
| O28 | S02 | N03 | C04 | 129.3° | 157.9° |
| O28 | S02 | N03 | C21 | 103.2° | 22.2° |
| O28 | S02 | C27 | H20 | 68.9° | 60.0° |
| O28 | S02 | C27 | H21 | 51.1° | 60.0° |
| O28 | S02 | C27 | H22 | 171.1° | 180.0° |
| C27 | S02 | N03 | C04 | 106.5° | 86.1° |
| C27 | S02 | N03 | C21 | 21.0° | 93.9° |
| S02 | C27 | H20 | H21 | 120.0° | 120.1° |
| S02 | C27 | H20 | H22 | 120.0° | 120.0° |
| S02 | C27 | H21 | H22 | 120.0° | 120.0° |
| S02 | N03 | C04 | C05 | 85.2° | 95.0° |
| S02 | N03 | C04 | C21 | 125.5° | 179.9° |
| S02 | N03 | C21 | C22 | 179.2° | 95.0° |
| S02 | N03 | C21 | H5 | 59.7° | 24.9° |
| S02 | N03 | C21 | H6 | 58.2° | 145.0° |
| S02 | N03 | C04 | H8 | 154.3° | 145.0° |
| S02 | N03 | C04 | H9 | 35.2° | 25.0° |
| N03 | S02 | C27 | H20 | 54.2° | 171.7° |
| N03 | S02 | C27 | H21 | 174.2° | 51.6° |
| N03 | S02 | C27 | H22 | 65.8° | 68.4° |
| N08 | C16 | C15 | C17 | 179.9° | 179.9° |
| N08 | C16 | C15 | C20 | 179.7° | 180.0° |
| N08 | C16 | C17 | C18 | 179.5° | 180.0° |
| N08 | C16 | C17 | H3 | 0.5° | 0.1° |
| C16 | N08 | C07 | H12 | 30.5° | 29.9° |
| C16 | N08 | C07 | H13 | 149.9° | 149.9° |
| C05 | C04 | N03 | H8 | 120.5° | 120.0° |
| C05 | C04 | N03 | H9 | 120.4° | 120.0° |
| C05 | C04 | N03 | C21 | 40.3° | 85.0° |
| C05 | C04 | H8 | H9 | 118.6° | 120.1° |
| C04 | C05 | O06 | H11 | 1.3° | 59.9° |
| C04 | C05 | C07 | H12 | 61.5° | 65.0° |
| C04 | C05 | C07 | H13 | 57.8° | 55.0° |
| C04 | N03 | C21 | C22 | 53.6° | 85.0° |
| C04 | N03 | C21 | H5 | 174.6° | 155.0° |
| C04 | N03 | C21 | H6 | 67.4° | 34.9° |
| N03 | C04 | H8 | H9 | 118.6° | 120.0° |
| N03 | C04 | C05 | H10 | 52.3° | 55.0° |
| C16 | C15 | C20 | C19 | 0.4° | 0.0° |
| C15 | C16 | C17 | C18 | 0.6° | 0.1° |
| C15 | C16 | C17 | H3 | 179.4° | 180.0° |
| C16 | C15 | C20 | H4 | 179.6° | 179.9° |
| C20 | C15 | C16 | C17 | 0.2° | 0.1° |
| C15 | C20 | C19 | H4 | 180.0° | 179.9° |
| C15 | C20 | C19 | C18 | 0.1° | 0.0° |
| C15 | C20 | C19 | H17 | 179.9° | 180.0° |
| N03 | C21 | C22 | H5 | 121.0° | 120.0° |
| N03 | C21 | C22 | H6 | 121.0° | 119.9° |
| N03 | C21 | C22 | C23 | 43.4° | 90.0° |
| N03 | C21 | C22 | O26 | 138.1° | 90.3° |
| N03 | C21 | H5 | H6 | 116.8° | 120.0° |
| C21 | N03 | C04 | H8 | 80.2° | 35.0° |
| C21 | N03 | C04 | H9 | 160.8° | 155.0° |
| C16 | C17 | C18 | H3 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 1.1° | 0.1° |
| C16 | C17 | C18 | H16 | 178.9° | 180.0° |
| C20 | C19 | C18 | C17 | 0.9° | 0.0° |
| C20 | C19 | C18 | H17 | 180.0° | 180.0° |
| C20 | C19 | C18 | H16 | 179.2° | 179.9° |
| C21 | C22 | C23 | O26 | 178.7° | 179.8° |
| C21 | C22 | C23 | C24 | 179.1° | 180.0° |
| C21 | C22 | O26 | C25 | 179.4° | 180.0° |
| C22 | C21 | H5 | H6 | 116.8° | 120.0° |
| C21 | C22 | C23 | H18 | 0.9° | 0.0° |
| C17 | C18 | C19 | H16 | 180.0° | 179.9° |
| C17 | C18 | C19 | H17 | 179.1° | 180.0° |
| C19 | C18 | C17 | H3 | 178.9° | 180.0° |
| C18 | C19 | C20 | H4 | 179.9° | 179.9° |
| C22 | C23 | C24 | H18 | 180.0° | 180.0° |
| C23 | C22 | O26 | C25 | 0.7° | 0.2° |
| C22 | C23 | C24 | C25 | 0.0° | 0.2° |
| C23 | C22 | C21 | H5 | 77.6° | 150.0° |
| C23 | C22 | C21 | H6 | 164.4° | 30.0° |
| C22 | C23 | C24 | H7 | 179.9° | 179.9° |
| O26 | C22 | C23 | C24 | 0.4° | 0.2° |
| C22 | O26 | C25 | C24 | 0.7° | 0.1° |
| O26 | C22 | C21 | H5 | 100.9° | 29.7° |
| O26 | C22 | C21 | H6 | 17.1° | 149.8° |
| O26 | C22 | C23 | H18 | 179.6° | 179.8° |
| C22 | O26 | C25 | H19 | 179.3° | 179.8° |
| C23 | C24 | C25 | O26 | 0.4° | 0.1° |
| C23 | C24 | C25 | H7 | 180.0° | 179.9° |
| C23 | C24 | C25 | H19 | 179.6° | 179.9° |
| O26 | C25 | C24 | H19 | 180.0° | 179.9° |
| O26 | C25 | C24 | H7 | 179.7° | 180.0° |
| C25 | C24 | C23 | H18 | 180.0° | 179.8° |
| H1 | C10 | C11 | H14 | 0.6° | 0.2° |
| H2 | C13 | C12 | H15 | 1.3° | 0.2° |
| H3 | C17 | C18 | H16 | 1.1° | 0.1° |
| H4 | C20 | C19 | H17 | 0.1° | 0.1° |
| H7 | C24 | C23 | H18 | 0.1° | 0.1° |
| H7 | C24 | C25 | H19 | 0.4° | 0.1° |
| H8 | C04 | C05 | H10 | 68.2° | 175.0° |
| H9 | C04 | C05 | H10 | 172.7° | 65.0° |
| H10 | C05 | O06 | H11 | 120.7° | 180.0° |
| H10 | C05 | C07 | H12 | 60.7° | 175.0° |
| H10 | C05 | C07 | H13 | 179.9° | 65.1° |
| H14 | C11 | C12 | H15 | 0.8° | 0.0° |
| H16 | C18 | C19 | H17 | 0.9° | 0.1° |
| H20 | C27 | H21 | H22 | 119.9° | 120.0° |
