8S3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C18 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C19 | C20 | sing | 1.40Å | 1.39Å | Aromatic |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C21 | sing | 1.47Å | 1.50Å | |
| C20 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| O22 | C21 | doub | 1.22Å | 1.25Å | |
| C16 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C21 | O23 | sing | 1.35Å | 1.25Å | |
| C15 | N14 | sing | 1.39Å | 1.35Å | |
| CL1 | C02 | sing | 1.74Å | 1.79Å | |
| N14 | C13 | sing | 1.40Å | 1.35Å | |
| C13 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C13 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.39Å | Aromatic |
| CL2 | C11 | sing | 1.74Å | 1.80Å | |
| C11 | C10 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C06 | sing | 1.51Å | 1.51Å | |
| C03 | C04 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | C04 | sing | 1.39Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.48Å | 1.50Å | |
| C06 | C05 | sing | 1.42Å | 1.41Å | Aromatic |
| C06 | N07 | doub | 1.30Å | 1.37Å | Aromatic |
| C05 | C09 | doub | 1.37Å | 1.48Å | Aromatic |
| N07 | O08 | sing | 1.21Å | 1.34Å | Aromatic |
| C09 | O08 | sing | 1.34Å | 1.35Å | Aromatic |
| C09 | C24 | sing | 1.51Å | 1.51Å | |
| C10 | H1 | sing | 1.08Å | 1.08Å | |
| C16 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C18 | H4 | sing | 1.08Å | 1.08Å | |
| C19 | H5 | sing | 1.08Å | 1.08Å | |
| O23 | H6 | sing | 0.97Å | 0.95Å | |
| N14 | H7 | sing | 0.97Å | 1.00Å | |
| C03 | H8 | sing | 1.08Å | 1.08Å | |
| C24 | H9 | sing | 1.09Å | 1.10Å | |
| C24 | H10 | sing | 1.09Å | 1.10Å | |
| C24 | H11 | sing | 1.09Å | 1.10Å | |
| C25 | H12 | sing | 1.09Å | 1.10Å | |
| C25 | H13 | sing | 1.09Å | 1.10Å | |
| C25 | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | C18 | C17 | 119.8° | 120.4° |
| C18 | C19 | C20 | 120.0° | 119.9° |
| C19 | C18 | H4 | 120.1° | 119.8° |
| C18 | C19 | H5 | 120.0° | 120.0° |
| C18 | C17 | C16 | 120.0° | 120.4° |
| C18 | C17 | H3 | 120.0° | 119.8° |
| C17 | C18 | H4 | 120.1° | 119.8° |
| C19 | C20 | C21 | 119.5° | 120.2° |
| C19 | C20 | C15 | 120.5° | 119.5° |
| C20 | C19 | H5 | 120.0° | 120.0° |
| C17 | C16 | C15 | 120.3° | 120.1° |
| C17 | C16 | H2 | 119.8° | 120.0° |
| C16 | C17 | H3 | 120.0° | 119.8° |
| C21 | C20 | C15 | 120.0° | 120.3° |
| C20 | C21 | O22 | 119.1° | 120.0° |
| C20 | C21 | O23 | 118.9° | 120.0° |
| C20 | C15 | C16 | 119.4° | 119.7° |
| C20 | C15 | N14 | 118.8° | 120.1° |
| O22 | C21 | O23 | 122.1° | 120.0° |
| C16 | C15 | N14 | 121.8° | 120.2° |
| C15 | C16 | H2 | 119.9° | 119.9° |
| C21 | O23 | H6 | 109.5° | 116.9° |
| C15 | N14 | C13 | 125.1° | 120.0° |
| C15 | N14 | H7 | 117.5° | 120.0° |
| CL1 | C02 | C13 | 120.4° | 120.0° |
| CL1 | C02 | C03 | 119.4° | 120.0° |
| N14 | C13 | C02 | 119.0° | 120.0° |
| N14 | C13 | C11 | 121.6° | 120.0° |
| C13 | N14 | H7 | 117.5° | 120.0° |
| C02 | C13 | C11 | 119.4° | 120.0° |
| C13 | C02 | C03 | 120.2° | 120.0° |
| C13 | C11 | CL2 | 120.6° | 119.9° |
| C13 | C11 | C10 | 120.3° | 120.1° |
| C02 | C03 | C04 | 120.9° | 120.0° |
| C02 | C03 | H8 | 119.6° | 120.0° |
| CL2 | C11 | C10 | 119.0° | 120.0° |
| C11 | C10 | C04 | 120.5° | 119.9° |
| C11 | C10 | H1 | 119.8° | 120.0° |
| C25 | C06 | C05 | 127.0° | 126.9° |
| C25 | C06 | N07 | 123.3° | 126.9° |
| C06 | C25 | H12 | 109.5° | 109.5° |
| C06 | C25 | H13 | 109.5° | 109.5° |
| C06 | C25 | H14 | 109.5° | 109.5° |
| C03 | C04 | C10 | 118.7° | 119.9° |
| C03 | C04 | C05 | 121.1° | 120.0° |
| C04 | C03 | H8 | 119.5° | 120.0° |
| C10 | C04 | C05 | 120.2° | 120.0° |
| C04 | C10 | H1 | 119.8° | 120.1° |
| C04 | C05 | C06 | 129.5° | 128.2° |
| C04 | C05 | C09 | 126.8° | 128.2° |
| C05 | C06 | N07 | 109.7° | 106.3° |
| C06 | C05 | C09 | 103.8° | 103.7° |
| C06 | N07 | O08 | 108.6° | 112.0° |
| C05 | C09 | O08 | 106.1° | 106.3° |
| C05 | C09 | C24 | 136.6° | 126.9° |
| N07 | O08 | C09 | 111.7° | 111.8° |
| O08 | C09 | C24 | 117.3° | 126.8° |
| C09 | C24 | H9 | 109.5° | 109.5° |
| C09 | C24 | H10 | 109.5° | 109.5° |
| C09 | C24 | H11 | 109.4° | 109.4° |
| H9 | C24 | H10 | 109.5° | 109.5° |
| H9 | C24 | H11 | 109.5° | 109.5° |
| H10 | C24 | H11 | 109.5° | 109.5° |
| H12 | C25 | H13 | 109.5° | 109.5° |
| H12 | C25 | H14 | 109.5° | 109.5° |
| H13 | C25 | H14 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C19 | C18 | C17 | H4 | 180.0° | 179.8° |
| C18 | C19 | C20 | H5 | 180.0° | 179.7° |
| C19 | C18 | C17 | C16 | 0.2° | 0.0° |
| C18 | C19 | C20 | C21 | 179.8° | 180.0° |
| C18 | C19 | C20 | C15 | 0.2° | 0.5° |
| C19 | C18 | C17 | H3 | 179.8° | 180.0° |
| C17 | C18 | C19 | C20 | 0.0° | 0.3° |
| C18 | C17 | C16 | H3 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.2° | 0.0° |
| C18 | C17 | C16 | H2 | 179.8° | 180.0° |
| C17 | C18 | C19 | H5 | 180.0° | 180.0° |
| C19 | C20 | C21 | C15 | 179.6° | 179.5° |
| C19 | C20 | C21 | O22 | 21.0° | 174.0° |
| C19 | C20 | C15 | C16 | 0.3° | 0.5° |
| C19 | C20 | C21 | O23 | 158.9° | 6.0° |
| C19 | C20 | C15 | N14 | 179.7° | 179.7° |
| C20 | C19 | C18 | H4 | 180.0° | 180.0° |
| C17 | C16 | C15 | C20 | 0.0° | 0.3° |
| C17 | C16 | C15 | H2 | 180.0° | 180.0° |
| C17 | C16 | C15 | N14 | 179.5° | 180.0° |
| C16 | C17 | C18 | H4 | 179.8° | 179.8° |
| C20 | C21 | O22 | O23 | 180.0° | 180.0° |
| C21 | C20 | C15 | C16 | 179.9° | 180.0° |
| C21 | C20 | C15 | N14 | 0.7° | 0.2° |
| C21 | C20 | C19 | H5 | 0.1° | 0.2° |
| C20 | C21 | O23 | H6 | 180.0° | 180.0° |
| C15 | C20 | C21 | O22 | 159.3° | 6.5° |
| C20 | C15 | C16 | N14 | 179.5° | 179.7° |
| C15 | C20 | C21 | O23 | 20.7° | 173.5° |
| C20 | C15 | N14 | C13 | 163.5° | 71.1° |
| C20 | C15 | C16 | H2 | 179.9° | 179.8° |
| C15 | C20 | C19 | H5 | 179.7° | 179.8° |
| C20 | C15 | N14 | H7 | 16.5° | 109.0° |
| O22 | C21 | O23 | H6 | 0.0° | 0.0° |
| C16 | C15 | N14 | C13 | 17.0° | 109.2° |
| C15 | C16 | C17 | H3 | 179.8° | 180.0° |
| C16 | C15 | N14 | H7 | 163.0° | 70.8° |
| C15 | N14 | C13 | H7 | 180.0° | 180.0° |
| C15 | N14 | C13 | C02 | 106.6° | 154.1° |
| C15 | N14 | C13 | C11 | 74.8° | 26.0° |
| N14 | C15 | C16 | H2 | 0.5° | 0.0° |
| CL1 | C02 | C13 | N14 | 0.9° | 0.0° |
| CL1 | C02 | C13 | C03 | 179.9° | 179.9° |
| CL1 | C02 | C13 | C11 | 179.5° | 179.9° |
| CL1 | C02 | C03 | C04 | 179.5° | 179.9° |
| CL1 | C02 | C03 | H8 | 0.4° | 0.1° |
| N14 | C13 | C02 | C11 | 178.6° | 179.9° |
| N14 | C13 | C02 | C03 | 179.2° | 180.0° |
| N14 | C13 | C11 | CL2 | 1.0° | 0.1° |
| N14 | C13 | C11 | C10 | 179.4° | 180.0° |
| C02 | C13 | C11 | CL2 | 179.6° | 180.0° |
| C02 | C13 | C11 | C10 | 0.8° | 0.1° |
| C13 | C02 | C03 | C04 | 0.4° | 0.0° |
| C02 | C13 | N14 | H7 | 73.4° | 25.9° |
| C13 | C02 | C03 | H8 | 179.7° | 180.0° |
| C11 | C13 | C02 | C03 | 0.6° | 0.0° |
| C13 | C11 | CL2 | C10 | 179.5° | 179.9° |
| C13 | C11 | C10 | C04 | 0.2° | 0.1° |
| C13 | C11 | C10 | H1 | 179.8° | 179.8° |
| C11 | C13 | N14 | H7 | 105.2° | 154.0° |
| C02 | C03 | C04 | H8 | 180.0° | 180.0° |
| C02 | C03 | C04 | C10 | 1.0° | 0.0° |
| C02 | C03 | C04 | C05 | 179.8° | 179.8° |
| CL2 | C11 | C10 | C04 | 179.7° | 180.0° |
| CL2 | C11 | C10 | H1 | 0.3° | 0.3° |
| C11 | C10 | C04 | C03 | 0.7° | 0.0° |
| C11 | C10 | C04 | H1 | 180.0° | 179.7° |
| C11 | C10 | C04 | C05 | 179.5° | 179.7° |
| C25 | C06 | C05 | C04 | 0.1° | 0.1° |
| C25 | C06 | C05 | N07 | 180.0° | 179.9° |
| C25 | C06 | C05 | C09 | 179.9° | 179.7° |
| C25 | C06 | N07 | O08 | 180.0° | 179.7° |
| C06 | C25 | H12 | H13 | 120.0° | 120.0° |
| C06 | C25 | H12 | H14 | 120.0° | 120.0° |
| C06 | C25 | H13 | H14 | 120.0° | 120.0° |
| C03 | C04 | C10 | C05 | 178.8° | 179.8° |
| C03 | C04 | C05 | C06 | 37.7° | 114.5° |
| C03 | C04 | C05 | C09 | 142.2° | 65.3° |
| C03 | C04 | C10 | H1 | 179.3° | 179.8° |
| C10 | C04 | C05 | C06 | 143.5° | 65.3° |
| C10 | C04 | C05 | C09 | 36.5° | 115.0° |
| C10 | C04 | C03 | H8 | 179.0° | 180.0° |
| C04 | C05 | C06 | C09 | 180.0° | 179.8° |
| C04 | C05 | C06 | N07 | 179.9° | 179.8° |
| C04 | C05 | C09 | O08 | 179.8° | 180.0° |
| C04 | C05 | C09 | C24 | 0.1° | 0.1° |
| C05 | C04 | C10 | H1 | 0.5° | 0.0° |
| C05 | C04 | C03 | H8 | 0.3° | 0.3° |
| C05 | C06 | N07 | O08 | 0.0° | 0.4° |
| C06 | C05 | C09 | O08 | 0.1° | 0.2° |
| C06 | C05 | C09 | C24 | 179.9° | 179.7° |
| C05 | C06 | C25 | H12 | 180.0° | 90.1° |
| C05 | C06 | C25 | H13 | 60.0° | 149.9° |
| C05 | C06 | C25 | H14 | 60.0° | 30.0° |
| N07 | C06 | C05 | C09 | 0.1° | 0.3° |
| C06 | N07 | O08 | C09 | 0.1° | 0.3° |
| N07 | C06 | C25 | H12 | 0.0° | 89.8° |
| N07 | C06 | C25 | H13 | 120.0° | 30.2° |
| N07 | C06 | C25 | H14 | 120.0° | 150.1° |
| C05 | C09 | O08 | N07 | 0.1° | 0.1° |
| C05 | C09 | O08 | C24 | 179.8° | 179.9° |
| C05 | C09 | C24 | H9 | 179.7° | 89.9° |
| C05 | C09 | C24 | H10 | 60.3° | 150.0° |
| C05 | C09 | C24 | H11 | 59.7° | 30.1° |
| N07 | O08 | C09 | C24 | 179.9° | 180.0° |
| O08 | C09 | C24 | H9 | 0.0° | 89.9° |
| O08 | C09 | C24 | H10 | 120.0° | 30.1° |
| O08 | C09 | C24 | H11 | 120.0° | 150.1° |
| C09 | C24 | H9 | H10 | 120.0° | 120.0° |
| C09 | C24 | H9 | H11 | 120.0° | 120.0° |
| C09 | C24 | H10 | H11 | 120.0° | 120.0° |
| H2 | C16 | C17 | H3 | 0.2° | 0.0° |
| H3 | C17 | C18 | H4 | 0.2° | 0.2° |
| H4 | C18 | C19 | H5 | 0.1° | 0.3° |
| H9 | C24 | H10 | H11 | 120.0° | 120.0° |
| H12 | C25 | H13 | H14 | 120.0° | 120.1° |
