O6S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C26 | doub | 1.38Å | 1.38Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.38Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| C25 | C24 | doub | 1.39Å | 1.39Å | Aromatic |
| C29 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C24 | C23 | sing | 1.48Å | 1.45Å | |
| C23 | C22 | doub | 1.33Å | 1.36Å | Aromatic |
| C23 | C30 | sing | 1.46Å | 1.45Å | Aromatic |
| C22 | S21 | sing | 1.75Å | 1.72Å | Aromatic |
| O32 | C31 | doub | 1.22Å | 1.23Å | |
| C30 | C31 | sing | 1.43Å | 1.44Å | |
| C30 | C20 | doub | 1.39Å | 1.38Å | Aromatic |
| C31 | N33 | sing | 1.35Å | 1.40Å | |
| S21 | C20 | sing | 1.76Å | 1.71Å | Aromatic |
| C20 | N19 | sing | 1.35Å | 1.40Å | |
| N33 | C18 | sing | 1.36Å | 1.36Å | |
| N19 | C18 | doub | 1.30Å | 1.33Å | |
| C18 | C17 | sing | 1.51Å | 1.54Å | |
| C17 | O16 | sing | 1.45Å | 1.42Å | |
| O16 | C02 | sing | 1.34Å | 1.37Å | |
| O01 | C02 | doub | 1.21Å | 1.24Å | |
| C02 | C03 | sing | 1.51Å | 1.51Å | |
| C03 | C04 | sing | 1.53Å | 1.56Å | |
| C04 | N05 | sing | 1.47Å | 1.45Å | |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| N05 | C15 | sing | 1.40Å | 1.41Å | |
| N05 | C06 | sing | 1.35Å | 1.40Å | |
| C13 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| O07 | C06 | doub | 1.21Å | 1.24Å | |
| C06 | C08 | sing | 1.51Å | 1.52Å | |
| C10 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C10 | O09 | sing | 1.36Å | 1.37Å | |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| O09 | C08 | sing | 1.43Å | 1.39Å | |
| C03 | H1 | sing | 1.09Å | 1.10Å | |
| C03 | H2 | sing | 1.09Å | 1.10Å | |
| C04 | H3 | sing | 1.09Å | 1.10Å | |
| C04 | H4 | sing | 1.09Å | 1.10Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.08Å | 1.08Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C13 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.09Å | 1.10Å | |
| C17 | H12 | sing | 1.09Å | 1.10Å | |
| C22 | H13 | sing | 1.08Å | 1.08Å | |
| C25 | H14 | sing | 1.08Å | 1.08Å | |
| C26 | H15 | sing | 1.08Å | 1.08Å | |
| C27 | H16 | sing | 1.08Å | 1.08Å | |
| C28 | H17 | sing | 1.08Å | 1.08Å | |
| C29 | H18 | sing | 1.08Å | 1.08Å | |
| N33 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C26 | C27 | C28 | 119.2° | 120.3° |
| C27 | C26 | C25 | 120.6° | 120.1° |
| C27 | C26 | H15 | 119.7° | 119.9° |
| C26 | C27 | H16 | 120.4° | 119.9° |
| C27 | C28 | C29 | 120.3° | 120.1° |
| C28 | C27 | H16 | 120.4° | 119.9° |
| C27 | C28 | H17 | 119.9° | 119.9° |
| C26 | C25 | C24 | 120.6° | 119.9° |
| C26 | C25 | H14 | 119.7° | 120.1° |
| C25 | C26 | H15 | 119.7° | 120.0° |
| C28 | C29 | C24 | 121.0° | 119.9° |
| C29 | C28 | H17 | 119.9° | 120.0° |
| C28 | C29 | H18 | 119.5° | 120.0° |
| C25 | C24 | C29 | 118.4° | 119.8° |
| C25 | C24 | C23 | 121.4° | 120.1° |
| C24 | C25 | H14 | 119.7° | 120.1° |
| C29 | C24 | C23 | 120.2° | 120.1° |
| C24 | C29 | H18 | 119.5° | 120.1° |
| C24 | C23 | C22 | 127.3° | 122.8° |
| C24 | C23 | C30 | 123.7° | 122.8° |
| C22 | C23 | C30 | 108.9° | 114.4° |
| C23 | C22 | S21 | 113.6° | 111.2° |
| C23 | C22 | H13 | 123.2° | 124.4° |
| C23 | C30 | C31 | 125.8° | 129.9° |
| C23 | C30 | C20 | 115.4° | 112.2° |
| C22 | S21 | C20 | 92.8° | 92.3° |
| S21 | C22 | H13 | 123.2° | 124.5° |
| O32 | C31 | C30 | 128.9° | 120.6° |
| O32 | C31 | N33 | 117.1° | 120.6° |
| C31 | C30 | C20 | 118.8° | 117.9° |
| C30 | C31 | N33 | 114.1° | 118.8° |
| C30 | C20 | S21 | 109.3° | 109.9° |
| C30 | C20 | N19 | 125.1° | 119.5° |
| C31 | N33 | C18 | 123.8° | 120.3° |
| C31 | N33 | H19 | 118.1° | 119.9° |
| S21 | C20 | N19 | 125.5° | 130.6° |
| C20 | N19 | C18 | 114.7° | 121.7° |
| N33 | C18 | N19 | 123.4° | 121.9° |
| N33 | C18 | C17 | 111.7° | 119.1° |
| C18 | N33 | H19 | 118.1° | 119.9° |
| N19 | C18 | C17 | 124.9° | 119.1° |
| C18 | C17 | O16 | 112.5° | 109.5° |
| C18 | C17 | H11 | 108.7° | 109.4° |
| C18 | C17 | H12 | 108.7° | 109.4° |
| C17 | O16 | C02 | 122.0° | 117.0° |
| O16 | C17 | H11 | 108.7° | 109.5° |
| O16 | C17 | H12 | 108.7° | 109.5° |
| O16 | C02 | O01 | 117.3° | 120.0° |
| O16 | C02 | C03 | 120.0° | 120.0° |
| O01 | C02 | C03 | 122.7° | 120.0° |
| C02 | C03 | C04 | 115.3° | 109.5° |
| C02 | C03 | H1 | 108.0° | 109.4° |
| C02 | C03 | H2 | 108.0° | 109.5° |
| C03 | C04 | N05 | 116.5° | 109.4° |
| C04 | C03 | H1 | 108.0° | 109.5° |
| C04 | C03 | H2 | 108.0° | 109.5° |
| C03 | C04 | H3 | 107.7° | 109.5° |
| C03 | C04 | H4 | 107.7° | 109.5° |
| C04 | N05 | C15 | 122.4° | 120.5° |
| C04 | N05 | C06 | 123.1° | 120.5° |
| N05 | C04 | H3 | 107.7° | 109.5° |
| N05 | C04 | H4 | 107.7° | 109.5° |
| C13 | C14 | C15 | 119.1° | 119.8° |
| C14 | C13 | C12 | 121.7° | 120.2° |
| C14 | C13 | H9 | 119.2° | 119.9° |
| C13 | C14 | H10 | 120.5° | 120.1° |
| C14 | C15 | N05 | 121.4° | 120.7° |
| C14 | C15 | C10 | 118.4° | 120.0° |
| C15 | C14 | H10 | 120.4° | 120.0° |
| C15 | N05 | C06 | 114.5° | 119.0° |
| N05 | C15 | C10 | 120.3° | 119.3° |
| N05 | C06 | O07 | 118.4° | 120.1° |
| N05 | C06 | C08 | 119.8° | 119.7° |
| C13 | C12 | C11 | 120.2° | 120.3° |
| C13 | C12 | H8 | 119.9° | 119.9° |
| C12 | C13 | H9 | 119.2° | 119.9° |
| C15 | C10 | C11 | 122.7° | 119.9° |
| C15 | C10 | O09 | 122.4° | 119.5° |
| O07 | C06 | C08 | 121.7° | 120.2° |
| C06 | C08 | O09 | 111.8° | 109.7° |
| C06 | C08 | H5 | 108.9° | 109.4° |
| C06 | C08 | H6 | 108.9° | 109.4° |
| C11 | C10 | O09 | 114.9° | 120.6° |
| C10 | C11 | C12 | 117.9° | 119.9° |
| C10 | C11 | H7 | 121.0° | 120.0° |
| C10 | O09 | C08 | 112.5° | 116.7° |
| C12 | C11 | H7 | 121.0° | 120.1° |
| C11 | C12 | H8 | 119.9° | 119.9° |
| O09 | C08 | H5 | 108.9° | 109.5° |
| O09 | C08 | H6 | 108.9° | 109.4° |
| H1 | C03 | H2 | 109.5° | 109.5° |
| H3 | C04 | H4 | 109.5° | 109.4° |
| H5 | C08 | H6 | 109.5° | 109.5° |
| H11 | C17 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C26 | C27 | C28 | H16 | 180.0° | 180.0° |
| C27 | C26 | C25 | H15 | 180.0° | 180.0° |
| C26 | C27 | C28 | C29 | 0.1° | 0.3° |
| C27 | C26 | C25 | C24 | 0.6° | 0.0° |
| C27 | C26 | C25 | H14 | 179.3° | 179.9° |
| C26 | C27 | C28 | H17 | 179.9° | 180.0° |
| C28 | C27 | C26 | C25 | 0.0° | 0.0° |
| C27 | C28 | C29 | H17 | 180.0° | 179.7° |
| C27 | C28 | C29 | C24 | 0.4° | 0.6° |
| C28 | C27 | C26 | H15 | 180.0° | 180.0° |
| C27 | C28 | C29 | H18 | 179.5° | 179.9° |
| C26 | C25 | C24 | H14 | 180.0° | 179.9° |
| C26 | C25 | C24 | C29 | 1.1° | 0.3° |
| C26 | C25 | C24 | C23 | 179.3° | 179.9° |
| C25 | C26 | C27 | H16 | 180.0° | 180.0° |
| C28 | C29 | C24 | C25 | 1.0° | 0.6° |
| C28 | C29 | C24 | H18 | 180.0° | 179.3° |
| C28 | C29 | C24 | C23 | 179.2° | 179.6° |
| C29 | C28 | C27 | H16 | 179.9° | 179.7° |
| C25 | C24 | C29 | C23 | 178.2° | 179.7° |
| C25 | C24 | C23 | C22 | 81.7° | 50.1° |
| C25 | C24 | C23 | C30 | 98.5° | 130.2° |
| C24 | C25 | C26 | H15 | 179.4° | 180.0° |
| C25 | C24 | C29 | H18 | 178.9° | 180.0° |
| C29 | C24 | C23 | C22 | 100.2° | 129.7° |
| C29 | C24 | C23 | C30 | 79.6° | 50.1° |
| C29 | C24 | C25 | H14 | 178.8° | 179.8° |
| C24 | C29 | C28 | H17 | 179.6° | 179.7° |
| C24 | C23 | C22 | C30 | 179.8° | 179.7° |
| C24 | C23 | C22 | S21 | 179.9° | 179.9° |
| C24 | C23 | C30 | C31 | 0.2° | 0.1° |
| C24 | C23 | C30 | C20 | 180.0° | 180.0° |
| C24 | C23 | C22 | H13 | 0.1° | 0.1° |
| C23 | C24 | C25 | H14 | 0.7° | 0.1° |
| C23 | C24 | C29 | H18 | 0.8° | 0.3° |
| C23 | C22 | S21 | H13 | 180.0° | 179.9° |
| C22 | C23 | C30 | C31 | 180.0° | 179.6° |
| C22 | C23 | C30 | C20 | 0.2° | 0.2° |
| C23 | C22 | S21 | C20 | 0.3° | 0.1° |
| C30 | C23 | C22 | S21 | 0.4° | 0.2° |
| C23 | C30 | C31 | O32 | 0.0° | 0.0° |
| C23 | C30 | C31 | C20 | 179.8° | 179.8° |
| C23 | C30 | C31 | N33 | 179.9° | 179.9° |
| C23 | C30 | C20 | S21 | 0.0° | 0.1° |
| C23 | C30 | C20 | N19 | 179.9° | 179.9° |
| C30 | C23 | C22 | H13 | 179.6° | 179.9° |
| C22 | S21 | C20 | C30 | 0.2° | 0.0° |
| C22 | S21 | C20 | N19 | 179.9° | 180.0° |
| O32 | C31 | C30 | N33 | 179.9° | 180.0° |
| O32 | C31 | C30 | C20 | 179.8° | 179.8° |
| O32 | C31 | N33 | C18 | 179.6° | 180.0° |
| O32 | C31 | N33 | H19 | 0.4° | 0.1° |
| C31 | C30 | C20 | S21 | 179.8° | 179.7° |
| C31 | C30 | C20 | N19 | 0.1° | 0.3° |
| C30 | C31 | N33 | C18 | 0.4° | 0.0° |
| C30 | C31 | N33 | H19 | 179.6° | 179.9° |
| C20 | C30 | C31 | N33 | 0.1° | 0.2° |
| C30 | C20 | S21 | N19 | 179.9° | 180.0° |
| C30 | C20 | N19 | C18 | 0.3° | 0.1° |
| C31 | N33 | C18 | H19 | 180.0° | 179.9° |
| C31 | N33 | C18 | N19 | 0.7° | 0.2° |
| C31 | N33 | C18 | C17 | 179.8° | 180.0° |
| S21 | C20 | N19 | C18 | 179.5° | 179.9° |
| C20 | S21 | C22 | H13 | 179.7° | 180.0° |
| C20 | N19 | C18 | N33 | 0.6° | 0.2° |
| C20 | N19 | C18 | C17 | 179.6° | 179.9° |
| N33 | C18 | N19 | C17 | 179.1° | 179.8° |
| N33 | C18 | C17 | O16 | 100.4° | 179.8° |
| N33 | C18 | C17 | H11 | 20.1° | 60.2° |
| N33 | C18 | C17 | H12 | 139.1° | 59.7° |
| N19 | C18 | C17 | O16 | 80.4° | 0.0° |
| N19 | C18 | C17 | H11 | 159.1° | 120.0° |
| N19 | C18 | C17 | H12 | 40.0° | 120.1° |
| N19 | C18 | N33 | H19 | 179.3° | 179.7° |
| C18 | C17 | O16 | H11 | 120.5° | 119.9° |
| C18 | C17 | O16 | H12 | 120.5° | 120.0° |
| C18 | C17 | O16 | C02 | 77.9° | 180.0° |
| C18 | C17 | H11 | H12 | 118.6° | 119.9° |
| C17 | C18 | N33 | H19 | 0.2° | 0.0° |
| C17 | O16 | C02 | O01 | 157.0° | 0.3° |
| C17 | O16 | C02 | C03 | 22.6° | 180.0° |
| O16 | C17 | H11 | H12 | 118.6° | 120.1° |
| O16 | C02 | O01 | C03 | 179.6° | 179.6° |
| O16 | C02 | C03 | C04 | 85.1° | 179.7° |
| O16 | C02 | C03 | H1 | 35.8° | 60.3° |
| O16 | C02 | C03 | H2 | 154.1° | 59.7° |
| C02 | O16 | C17 | H11 | 161.7° | 60.1° |
| C02 | O16 | C17 | H12 | 42.6° | 60.0° |
| O01 | C02 | C03 | C04 | 95.4° | 0.1° |
| O01 | C02 | C03 | H1 | 143.8° | 120.0° |
| O01 | C02 | C03 | H2 | 25.5° | 119.9° |
| C02 | C03 | C04 | H1 | 120.9° | 119.9° |
| C02 | C03 | C04 | H2 | 120.8° | 120.0° |
| C02 | C03 | C04 | N05 | 121.3° | 179.9° |
| C02 | C03 | H1 | H2 | 117.4° | 120.0° |
| C02 | C03 | C04 | H3 | 0.3° | 60.0° |
| C02 | C03 | C04 | H4 | 117.6° | 59.9° |
| C03 | C04 | N05 | H3 | 121.0° | 120.0° |
| C03 | C04 | N05 | H4 | 121.0° | 120.0° |
| C03 | C04 | N05 | C15 | 77.3° | 90.0° |
| C03 | C04 | N05 | C06 | 100.8° | 90.0° |
| C04 | C03 | H1 | H2 | 117.3° | 120.0° |
| C03 | C04 | H3 | H4 | 116.8° | 120.0° |
| C04 | N05 | C15 | C14 | 17.4° | 15.4° |
| C04 | N05 | C15 | C06 | 178.2° | 179.9° |
| C04 | N05 | C15 | C10 | 161.6° | 164.6° |
| C04 | N05 | C06 | O07 | 1.5° | 2.0° |
| C04 | N05 | C06 | C08 | 179.6° | 178.3° |
| N05 | C04 | C03 | H1 | 117.8° | 60.0° |
| N05 | C04 | C03 | H2 | 0.5° | 60.0° |
| N05 | C04 | H3 | H4 | 116.8° | 120.0° |
| C13 | C14 | C15 | H10 | 180.0° | 180.0° |
| C13 | C14 | C15 | N05 | 179.3° | 179.9° |
| C14 | C13 | C12 | H9 | 180.0° | 180.0° |
| C13 | C14 | C15 | C10 | 0.3° | 0.0° |
| C14 | C13 | C12 | C11 | 1.1° | 0.1° |
| C14 | C13 | C12 | H8 | 179.0° | 180.0° |
| C14 | C15 | N05 | C10 | 179.0° | 179.9° |
| C14 | C15 | N05 | C06 | 164.4° | 164.6° |
| C15 | C14 | C13 | C12 | 0.5° | 0.1° |
| C14 | C15 | C10 | C11 | 0.5° | 0.0° |
| C14 | C15 | C10 | O09 | 179.7° | 180.0° |
| C15 | C14 | C13 | H9 | 179.5° | 179.9° |
| C15 | N05 | C06 | O07 | 179.7° | 178.1° |
| C15 | N05 | C06 | C08 | 1.4° | 1.7° |
| N05 | C15 | C10 | C11 | 179.6° | 179.9° |
| N05 | C15 | C10 | O09 | 0.6° | 0.1° |
| C15 | N05 | C04 | H3 | 161.7° | 30.0° |
| C15 | N05 | C04 | H4 | 43.7° | 150.0° |
| N05 | C15 | C14 | H10 | 0.7° | 0.1° |
| C06 | N05 | C15 | C10 | 16.6° | 15.5° |
| N05 | C06 | O07 | C08 | 178.9° | 179.7° |
| N05 | C06 | C08 | O09 | 34.7° | 31.3° |
| C06 | N05 | C04 | H3 | 20.3° | 150.0° |
| C06 | N05 | C04 | H4 | 138.2° | 30.0° |
| N05 | C06 | C08 | H5 | 155.1° | 88.8° |
| N05 | C06 | C08 | H6 | 85.6° | 151.3° |
| C13 | C12 | C11 | C10 | 0.8° | 0.1° |
| C13 | C12 | C11 | H8 | 180.0° | 179.9° |
| C13 | C12 | C11 | H7 | 179.2° | 180.0° |
| C12 | C13 | C14 | H10 | 179.5° | 180.0° |
| C15 | C10 | C11 | O09 | 179.8° | 180.0° |
| C15 | C10 | C11 | C12 | 0.0° | 0.1° |
| C15 | C10 | O09 | C08 | 34.4° | 32.8° |
| C15 | C10 | C11 | H7 | 180.0° | 180.0° |
| C10 | C15 | C14 | H10 | 179.7° | 180.0° |
| O07 | C06 | C08 | O09 | 146.4° | 148.4° |
| O07 | C06 | C08 | H5 | 26.0° | 91.5° |
| O07 | C06 | C08 | H6 | 93.3° | 28.4° |
| C06 | C08 | O09 | C10 | 49.1° | 46.4° |
| C06 | C08 | O09 | H5 | 120.3° | 120.1° |
| C06 | C08 | O09 | H6 | 120.3° | 120.0° |
| C06 | C08 | H5 | H6 | 118.9° | 119.9° |
| C10 | C11 | C12 | H7 | 180.0° | 179.9° |
| C11 | C10 | O09 | C08 | 145.4° | 147.2° |
| C10 | C11 | C12 | H8 | 179.2° | 180.0° |
| O09 | C10 | C11 | C12 | 179.8° | 179.9° |
| C10 | O09 | C08 | H5 | 169.4° | 73.7° |
| C10 | O09 | C08 | H6 | 71.3° | 166.4° |
| O09 | C10 | C11 | H7 | 0.2° | 0.0° |
| C11 | C12 | C13 | H9 | 178.9° | 179.9° |
| O09 | C08 | H5 | H6 | 118.9° | 119.9° |
| H1 | C03 | C04 | H3 | 121.2° | 179.9° |
| H1 | C03 | C04 | H4 | 3.2° | 60.0° |
| H2 | C03 | C04 | H3 | 120.5° | 60.0° |
| H2 | C03 | C04 | H4 | 121.5° | 180.0° |
| H7 | C11 | C12 | H8 | 0.8° | 0.1° |
| H8 | C12 | C13 | H9 | 1.1° | 0.0° |
| H9 | C13 | C14 | H10 | 0.5° | 0.0° |
| H14 | C25 | C26 | H15 | 0.7° | 0.1° |
| H15 | C26 | C27 | H16 | 0.0° | 0.0° |
| H16 | C27 | C28 | H17 | 0.1° | 0.0° |
| H17 | C28 | C29 | H18 | 0.5° | 0.3° |






