40K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL23 | C22 | sing | 1.74Å | 1.72Å | |
| C22 | C21 | doub | 1.39Å | 1.39Å | Aromatic |
| C22 | C24 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.34Å | 1.39Å | Aromatic |
| C14 | S15 | sing | 1.76Å | 1.72Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | doub | 1.40Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| S15 | C11 | sing | 1.76Å | 1.73Å | Aromatic |
| C25 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C19 | C18 | sing | 1.47Å | 1.48Å | |
| C12 | C11 | doub | 1.35Å | 1.39Å | Aromatic |
| C11 | C10 | sing | 1.47Å | 1.39Å | |
| N17 | C18 | doub | 1.29Å | 1.46Å | |
| N17 | N16 | sing | 1.39Å | 1.41Å | |
| C18 | C05 | sing | 1.50Å | 1.51Å | |
| C10 | N16 | sing | 1.37Å | 1.35Å | Aromatic |
| C10 | N09 | doub | 1.32Å | 1.35Å | Aromatic |
| N16 | C07 | sing | 1.38Å | 1.35Å | Aromatic |
| C05 | C04 | sing | 1.53Å | 1.53Å | |
| C05 | S06 | sing | 1.81Å | 1.70Å | |
| C04 | C02 | sing | 1.51Å | 1.49Å | |
| N09 | N08 | sing | 1.29Å | 1.38Å | Aromatic |
| C07 | S06 | sing | 1.76Å | 1.74Å | |
| C07 | N08 | doub | 1.30Å | 1.36Å | Aromatic |
| C02 | O01 | doub | 1.21Å | 1.26Å | |
| C02 | O03 | sing | 1.34Å | 1.26Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C20 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C24 | H4 | sing | 1.08Å | 1.08Å | |
| O03 | H5 | sing | 0.97Å | 0.95Å | |
| C04 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C05 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C14 | H10 | sing | 1.08Å | 1.08Å | |
| C25 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL23 | C22 | C21 | 118.7° | 119.8° |
| CL23 | C22 | C24 | 119.8° | 119.9° |
| C21 | C22 | C24 | 121.5° | 120.3° |
| C22 | C21 | C20 | 118.3° | 120.1° |
| C22 | C21 | H3 | 120.8° | 119.9° |
| C22 | C24 | C25 | 120.2° | 120.2° |
| C22 | C24 | H4 | 119.9° | 119.9° |
| C21 | C20 | C19 | 120.3° | 119.9° |
| C21 | C20 | H2 | 119.8° | 120.1° |
| C20 | C21 | H3 | 120.8° | 119.9° |
| C13 | C14 | S15 | 106.2° | 109.8° |
| C14 | C13 | C12 | 115.1° | 115.0° |
| C14 | C13 | H1 | 122.5° | 122.5° |
| C13 | C14 | H10 | 126.8° | 125.1° |
| C14 | S15 | C11 | 97.1° | 91.0° |
| S15 | C14 | H10 | 126.9° | 125.1° |
| C24 | C25 | C19 | 117.7° | 119.9° |
| C25 | C24 | H4 | 119.9° | 119.9° |
| C24 | C25 | H11 | 121.2° | 120.1° |
| C20 | C19 | C25 | 122.0° | 119.7° |
| C20 | C19 | C18 | 114.4° | 120.1° |
| C19 | C20 | H2 | 119.9° | 120.1° |
| C13 | C12 | C11 | 116.0° | 114.7° |
| C12 | C13 | H1 | 122.5° | 122.5° |
| C13 | C12 | H9 | 122.0° | 122.6° |
| S15 | C11 | C12 | 105.6° | 109.4° |
| S15 | C11 | C10 | 128.0° | 125.3° |
| C25 | C19 | C18 | 123.6° | 120.2° |
| C19 | C25 | H11 | 121.1° | 120.0° |
| C19 | C18 | N17 | 111.5° | 117.1° |
| C19 | C18 | C05 | 126.5° | 117.1° |
| C12 | C11 | C10 | 126.4° | 125.3° |
| C11 | C12 | H9 | 122.0° | 122.7° |
| C11 | C10 | N16 | 121.3° | 126.6° |
| C11 | C10 | N09 | 130.3° | 126.6° |
| C18 | N17 | N16 | 125.2° | 122.5° |
| N17 | C18 | C05 | 121.9° | 125.8° |
| N17 | N16 | C10 | 129.2° | 131.5° |
| N17 | N16 | C07 | 121.6° | 123.0° |
| C18 | C05 | C04 | 108.7° | 109.2° |
| C18 | C05 | S06 | 109.6° | 110.9° |
| C18 | C05 | H8 | 111.7° | 109.1° |
| N16 | C10 | N09 | 108.4° | 106.8° |
| C10 | N16 | C07 | 109.3° | 105.5° |
| C10 | N09 | N08 | 106.9° | 110.2° |
| N16 | C07 | S06 | 119.1° | 121.8° |
| N16 | C07 | N08 | 107.1° | 107.7° |
| C04 | C05 | S06 | 106.2° | 109.2° |
| C05 | C04 | C02 | 118.2° | 109.5° |
| C05 | C04 | H6 | 107.3° | 109.5° |
| C05 | C04 | H7 | 107.3° | 109.4° |
| C04 | C05 | H8 | 111.3° | 109.1° |
| C05 | S06 | C07 | 110.0° | 98.4° |
| S06 | C05 | H8 | 109.2° | 109.2° |
| C04 | C02 | O01 | 119.4° | 120.0° |
| C04 | C02 | O03 | 119.3° | 120.0° |
| C02 | C04 | H6 | 107.2° | 109.5° |
| C02 | C04 | H7 | 107.3° | 109.5° |
| N09 | N08 | C07 | 108.4° | 109.8° |
| S06 | C07 | N08 | 133.9° | 130.4° |
| O01 | C02 | O03 | 121.3° | 120.1° |
| C02 | O03 | H5 | 109.5° | 117.0° |
| H6 | C04 | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL23 | C22 | C21 | C24 | 179.8° | 180.0° |
| CL23 | C22 | C21 | C20 | 179.9° | 180.0° |
| CL23 | C22 | C24 | C25 | 180.0° | 180.0° |
| CL23 | C22 | C21 | H3 | 0.2° | 0.1° |
| CL23 | C22 | C24 | H4 | 0.0° | 0.0° |
| C22 | C21 | C20 | H3 | 180.0° | 179.9° |
| C21 | C22 | C24 | C25 | 0.2° | 0.0° |
| C22 | C21 | C20 | C19 | 0.5° | 0.0° |
| C22 | C21 | C20 | H2 | 179.4° | 179.8° |
| C21 | C22 | C24 | H4 | 179.8° | 180.0° |
| C24 | C22 | C21 | C20 | 0.0° | 0.0° |
| C22 | C24 | C25 | H4 | 180.0° | 180.0° |
| C22 | C24 | C25 | C19 | 0.2° | 0.1° |
| C24 | C22 | C21 | H3 | 180.0° | 179.9° |
| C22 | C24 | C25 | H11 | 179.8° | 180.0° |
| C21 | C20 | C19 | H2 | 180.0° | 179.8° |
| C21 | C20 | C19 | C25 | 1.0° | 0.0° |
| C21 | C20 | C19 | C18 | 178.9° | 179.7° |
| C13 | C14 | S15 | H10 | 180.0° | 180.0° |
| C14 | C13 | C12 | H1 | 180.0° | 179.7° |
| C13 | C14 | S15 | C11 | 0.0° | 0.1° |
| C14 | C13 | C12 | C11 | 0.1° | 0.3° |
| C14 | C13 | C12 | H9 | 179.9° | 179.8° |
| S15 | C14 | C13 | C12 | 0.0° | 0.1° |
| C14 | S15 | C11 | C12 | 0.1° | 0.3° |
| C14 | S15 | C11 | C10 | 179.7° | 180.0° |
| S15 | C14 | C13 | H1 | 180.0° | 179.8° |
| C24 | C25 | C19 | C20 | 0.8° | 0.1° |
| C24 | C25 | C19 | H11 | 180.0° | 179.9° |
| C24 | C25 | C19 | C18 | 178.5° | 179.7° |
| C20 | C19 | C25 | C18 | 177.7° | 179.6° |
| C20 | C19 | C18 | N17 | 7.7° | 0.1° |
| C20 | C19 | C18 | C05 | 174.3° | 180.0° |
| C19 | C20 | C21 | H3 | 179.4° | 179.9° |
| C20 | C19 | C25 | H11 | 179.2° | 180.0° |
| C13 | C12 | C11 | S15 | 0.1° | 0.4° |
| C13 | C12 | C11 | H9 | 180.0° | 179.9° |
| C13 | C12 | C11 | C10 | 179.7° | 179.9° |
| C12 | C13 | C14 | H10 | 180.0° | 180.0° |
| S15 | C11 | C12 | C10 | 179.6° | 179.7° |
| S15 | C11 | C10 | N16 | 18.2° | 14.6° |
| S15 | C11 | C10 | N09 | 162.6° | 165.1° |
| S15 | C11 | C12 | H9 | 179.9° | 179.7° |
| C11 | S15 | C14 | H10 | 180.0° | 179.9° |
| C25 | C19 | C18 | N17 | 170.1° | 179.7° |
| C25 | C19 | C18 | C05 | 7.8° | 0.3° |
| C25 | C19 | C20 | H2 | 179.0° | 179.7° |
| C19 | C25 | C24 | H4 | 179.8° | 179.9° |
| C19 | C18 | N17 | C05 | 178.0° | 180.0° |
| C19 | C18 | N17 | N16 | 178.9° | 178.1° |
| C19 | C18 | C05 | C04 | 90.8° | 96.0° |
| C19 | C18 | C05 | S06 | 153.6° | 143.6° |
| C18 | C19 | C20 | H2 | 1.1° | 0.1° |
| C19 | C18 | C05 | H8 | 32.5° | 23.2° |
| C18 | C19 | C25 | H11 | 1.5° | 0.4° |
| C12 | C11 | C10 | N16 | 161.4° | 165.0° |
| C12 | C11 | C10 | N09 | 17.8° | 15.3° |
| C11 | C12 | C13 | H1 | 179.9° | 180.0° |
| C11 | C10 | N16 | N17 | 0.3° | 0.4° |
| C11 | C10 | N16 | N09 | 179.4° | 179.7° |
| C11 | C10 | N16 | C07 | 179.8° | 180.0° |
| C11 | C10 | N09 | N08 | 179.7° | 179.9° |
| C10 | C11 | C12 | H9 | 0.3° | 0.0° |
| C18 | N17 | N16 | C10 | 164.1° | 160.6° |
| C18 | N17 | N16 | C07 | 15.8° | 19.8° |
| N17 | C18 | C05 | C04 | 87.0° | 84.0° |
| N17 | C18 | C05 | S06 | 28.6° | 36.5° |
| N17 | C18 | C05 | H8 | 149.8° | 156.8° |
| N16 | N17 | C18 | C05 | 0.9° | 2.0° |
| N17 | N16 | C10 | C07 | 179.9° | 179.7° |
| N17 | N16 | C10 | N09 | 179.7° | 179.4° |
| N17 | N16 | C07 | S06 | 0.0° | 0.6° |
| N17 | N16 | C07 | N08 | 179.8° | 179.4° |
| C18 | C05 | C04 | S06 | 117.8° | 121.5° |
| C18 | C05 | C04 | H8 | 123.5° | 119.2° |
| C18 | C05 | S06 | H8 | 122.7° | 120.3° |
| C18 | C05 | C04 | C02 | 134.1° | 173.5° |
| C18 | C05 | S06 | C07 | 38.4° | 42.5° |
| C18 | C05 | C04 | H6 | 104.7° | 53.5° |
| C18 | C05 | C04 | H7 | 12.8° | 66.4° |
| N16 | C10 | N09 | N08 | 0.4° | 0.1° |
| C10 | N16 | C07 | S06 | 180.0° | 179.7° |
| C10 | N16 | C07 | N08 | 0.3° | 0.3° |
| N09 | C10 | N16 | C07 | 0.4° | 0.3° |
| C10 | N09 | N08 | C07 | 0.2° | 0.0° |
| N16 | C07 | S06 | C05 | 27.0° | 28.4° |
| N16 | C07 | N08 | N09 | 0.0° | 0.2° |
| N16 | C07 | S06 | N08 | 179.7° | 180.0° |
| C04 | C05 | S06 | H8 | 120.1° | 119.2° |
| C05 | C04 | C02 | H6 | 121.2° | 120.0° |
| C05 | C04 | C02 | H7 | 121.3° | 119.9° |
| C04 | C05 | S06 | C07 | 78.8° | 77.9° |
| C05 | C04 | C02 | O01 | 4.6° | 0.0° |
| C05 | C04 | C02 | O03 | 175.5° | 180.0° |
| C05 | C04 | H6 | H7 | 116.1° | 119.9° |
| S06 | C05 | C04 | C02 | 108.1° | 65.0° |
| C05 | S06 | C07 | N08 | 153.3° | 151.6° |
| S06 | C05 | C04 | H6 | 13.1° | 175.0° |
| S06 | C05 | C04 | H7 | 130.6° | 55.0° |
| C04 | C02 | O01 | O03 | 179.9° | 180.0° |
| C04 | C02 | O03 | H5 | 180.0° | 180.0° |
| C02 | C04 | H6 | H7 | 116.1° | 120.1° |
| C02 | C04 | C05 | H8 | 10.6° | 54.3° |
| N09 | N08 | C07 | S06 | 179.8° | 179.8° |
| C07 | S06 | C05 | H8 | 161.1° | 162.8° |
| O01 | C02 | O03 | H5 | 0.0° | 0.0° |
| O01 | C02 | C04 | H6 | 116.7° | 120.0° |
| O01 | C02 | C04 | H7 | 125.8° | 119.9° |
| O03 | C02 | C04 | H6 | 63.3° | 60.0° |
| O03 | C02 | C04 | H7 | 54.2° | 60.0° |
| H1 | C13 | C12 | H9 | 0.1° | 0.1° |
| H1 | C13 | C14 | H10 | 0.0° | 0.3° |
| H2 | C20 | C21 | H3 | 0.6° | 0.3° |
| H4 | C24 | C25 | H11 | 0.2° | 0.0° |
| H6 | C04 | C05 | H8 | 131.8° | 65.7° |
| H7 | C04 | C05 | H8 | 110.7° | 174.3° |
