895
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C1 | sing | 1.71Å | 1.72Å | |
| C1 | C2 | doub | 1.38Å | 1.40Å | |
| C2 | C3 | sing | 1.42Å | 1.41Å | |
| C3 | C4 | doub | 1.34Å | 1.40Å | |
| C4 | C9 | sing | 1.47Å | 1.49Å | |
| S1 | O2 | doub | 1.45Å | 1.43Å | |
| S1 | O1 | doub | 1.45Å | 1.43Å | |
| S1 | N1 | sing | 1.72Å | 1.63Å | |
| N1 | C12 | sing | 1.47Å | 1.45Å | |
| C12 | C13 | sing | 1.52Å | 1.54Å | |
| C13 | C14 | sing | 1.52Å | 1.54Å | |
| C12 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | O3 | doub | 1.22Å | 1.22Å | |
| C14 | N2 | sing | 1.44Å | 1.47Å | |
| C15 | N2 | sing | 1.39Å | 1.36Å | |
| N2 | C16 | sing | 1.45Å | 1.46Å | |
| C16 | C17 | sing | 1.51Å | 1.54Å | |
| C16 | C18 | sing | 1.51Å | 1.53Å | |
| C18 | O4 | doub | 1.23Å | 1.23Å | |
| C18 | N3 | sing | 1.39Å | 1.39Å | |
| N3 | C19 | sing | 1.47Å | 1.47Å | |
| C19 | C20 | sing | 1.52Å | 1.53Å | |
| C20 | O5 | sing | 1.43Å | 1.43Å | |
| O5 | C22 | sing | 1.43Å | 1.43Å | |
| N3 | C23 | sing | 1.46Å | 1.48Å | |
| C22 | C23 | sing | 1.52Å | 1.54Å | |
| C1 | S6 | sing | 1.71Å | 1.71Å | |
| C4 | S6 | sing | 1.68Å | 1.68Å | |
| C9 | C6 | doub | 1.34Å | 1.35Å | |
| S1 | C6 | sing | 1.73Å | 1.74Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.09Å | 1.08Å | |
| N1 | H1 | sing | 1.03Å | 1.00Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.10Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.10Å | 1.10Å | |
| C17 | H172 | sing | 1.10Å | 1.10Å | |
| C17 | H173 | sing | 1.10Å | 1.10Å | |
| C19 | H191 | sing | 1.10Å | 1.10Å | |
| C19 | H192 | sing | 1.09Å | 1.10Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.10Å | 1.10Å | |
| C20 | H201 | sing | 1.10Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.10Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C1 | C2 | 125.4° | 127.8° |
| CL1 | C1 | S6 | 122.0° | 120.2° |
| C1 | C2 | C3 | 110.2° | 112.0° |
| C2 | C1 | S6 | 112.5° | 112.1° |
| C1 | C2 | H2 | 124.9° | 123.7° |
| C2 | C3 | C4 | 113.4° | 110.0° |
| C3 | C2 | H2 | 124.9° | 124.3° |
| C2 | C3 | H3 | 123.3° | 124.1° |
| C3 | C4 | C9 | 126.6° | 126.5° |
| C3 | C4 | S6 | 111.4° | 115.9° |
| C4 | C3 | H3 | 123.3° | 125.9° |
| C9 | C4 | S6 | 122.0° | 117.5° |
| C4 | C9 | C6 | 116.7° | 124.8° |
| C4 | C9 | H9 | 121.6° | 115.4° |
| O2 | S1 | O1 | 121.2° | 119.7° |
| O2 | S1 | N1 | 105.4° | 108.1° |
| O2 | S1 | C6 | 109.2° | 108.4° |
| O1 | S1 | N1 | 111.2° | 107.4° |
| O1 | S1 | C6 | 104.6° | 107.7° |
| S1 | N1 | C12 | 118.2° | 118.1° |
| N1 | S1 | C6 | 104.0° | 104.6° |
| S1 | N1 | H1 | 106.6° | 115.7° |
| N1 | C12 | C13 | 111.9° | 111.4° |
| N1 | C12 | C15 | 115.3° | 106.8° |
| C12 | N1 | H1 | 106.7° | 113.6° |
| N1 | C12 | H12 | 102.6° | 110.4° |
| C12 | C13 | C14 | 105.1° | 104.3° |
| C13 | C12 | C15 | 106.3° | 104.1° |
| C13 | C12 | H12 | 112.2° | 112.4° |
| C12 | C13 | H131 | 111.0° | 114.1° |
| C12 | C13 | H132 | 111.9° | 109.1° |
| C13 | C14 | N2 | 104.2° | 103.4° |
| C14 | C13 | H131 | 111.0° | 112.4° |
| C14 | C13 | H132 | 111.9° | 109.0° |
| C13 | C14 | H141 | 111.3° | 112.3° |
| C13 | C14 | H142 | 112.4° | 112.0° |
| C12 | C15 | O3 | 125.0° | 124.8° |
| C12 | C15 | N2 | 106.5° | 107.1° |
| C15 | C12 | H12 | 108.6° | 111.5° |
| O3 | C15 | N2 | 128.5° | 128.0° |
| C14 | N2 | C15 | 114.9° | 112.9° |
| C14 | N2 | C16 | 121.8° | 121.4° |
| N2 | C14 | H141 | 111.3° | 110.6° |
| N2 | C14 | H142 | 112.4° | 108.4° |
| C15 | N2 | C16 | 123.2° | 125.3° |
| N2 | C16 | C17 | 109.1° | 112.3° |
| N2 | C16 | C18 | 113.1° | 104.4° |
| N2 | C16 | H16 | 107.9° | 108.7° |
| C17 | C16 | C18 | 111.3° | 110.7° |
| C17 | C16 | H16 | 109.8° | 111.9° |
| C16 | C17 | H171 | 109.5° | 111.9° |
| C16 | C17 | H172 | 109.5° | 110.3° |
| C16 | C17 | H173 | 109.4° | 111.1° |
| C16 | C18 | O4 | 118.4° | 119.4° |
| C16 | C18 | N3 | 117.2° | 116.5° |
| C18 | C16 | H16 | 105.5° | 108.5° |
| O4 | C18 | N3 | 124.5° | 124.1° |
| C18 | N3 | C19 | 120.0° | 125.4° |
| C18 | N3 | C23 | 126.4° | 120.0° |
| N3 | C19 | C20 | 113.9° | 110.2° |
| C19 | N3 | C23 | 113.5° | 114.3° |
| N3 | C19 | H191 | 108.0° | 106.4° |
| N3 | C19 | H192 | 107.0° | 111.3° |
| C19 | C20 | O5 | 112.4° | 110.4° |
| C20 | C19 | H191 | 108.0° | 110.2° |
| C20 | C19 | H192 | 107.1° | 110.4° |
| C19 | C20 | H201 | 108.5° | 111.4° |
| C19 | C20 | H202 | 107.8° | 110.1° |
| C20 | O5 | C22 | 112.4° | 111.0° |
| O5 | C20 | H201 | 108.5° | 109.2° |
| O5 | C20 | H202 | 107.8° | 107.9° |
| O5 | C22 | C23 | 108.1° | 110.2° |
| O5 | C22 | H221 | 109.9° | 107.9° |
| O5 | C22 | H222 | 110.2° | 109.2° |
| N3 | C23 | C22 | 111.4° | 110.4° |
| N3 | C23 | H231 | 108.8° | 111.2° |
| N3 | C23 | H232 | 108.4° | 106.4° |
| C22 | C23 | H231 | 108.8° | 110.4° |
| C22 | C23 | H232 | 108.4° | 110.1° |
| C23 | C22 | H221 | 109.9° | 110.1° |
| C23 | C22 | H222 | 110.2° | 111.4° |
| C1 | S6 | C4 | 92.4° | 90.0° |
| C9 | C6 | S1 | 124.0° | 117.2° |
| C9 | C6 | H6 | 118.0° | 124.0° |
| C6 | C9 | H9 | 121.6° | 119.8° |
| S1 | C6 | H6 | 118.0° | 118.8° |
| H131 | C13 | H132 | 106.1° | 107.9° |
| H141 | C14 | H142 | 105.5° | 110.0° |
| H171 | C17 | H172 | 109.5° | 107.6° |
| H171 | C17 | H173 | 109.4° | 107.5° |
| H172 | C17 | H173 | 109.5° | 108.3° |
| H191 | C19 | H192 | 113.0° | 108.1° |
| H231 | C23 | H232 | 111.0° | 108.1° |
| H201 | C20 | H202 | 111.8° | 107.8° |
| H221 | C22 | H222 | 108.4° | 107.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C1 | C2 | S6 | 178.5° | 179.9° |
| CL1 | C1 | C2 | C3 | 179.4° | 179.9° |
| CL1 | C1 | S6 | C4 | 179.7° | 180.0° |
| CL1 | C1 | C2 | H2 | 0.6° | 0.1° |
| C1 | C2 | C3 | H2 | 180.0° | 179.9° |
| C1 | C2 | C3 | C4 | 0.1° | 0.0° |
| C2 | C1 | S6 | C4 | 1.2° | 0.0° |
| C1 | C2 | C3 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C9 | 179.4° | 180.0° |
| C3 | C2 | C1 | S6 | 0.9° | 0.0° |
| C2 | C3 | C4 | S6 | 0.8° | 0.0° |
| C3 | C4 | C9 | S6 | 179.7° | 179.9° |
| C3 | C4 | S6 | C1 | 1.1° | 0.0° |
| C3 | C4 | C9 | C6 | 27.4° | 1.1° |
| C4 | C3 | C2 | H2 | 179.9° | 179.9° |
| C3 | C4 | C9 | H9 | 152.6° | 180.0° |
| C9 | C4 | S6 | C1 | 179.1° | 180.0° |
| C4 | C9 | C6 | H9 | 180.0° | 178.8° |
| C4 | C9 | C6 | S1 | 173.2° | 179.6° |
| C9 | C4 | C3 | H3 | 0.6° | 0.0° |
| C4 | C9 | C6 | H6 | 6.8° | 0.1° |
| O2 | S1 | O1 | N1 | 124.6° | 123.6° |
| O2 | S1 | O1 | C6 | 123.8° | 124.2° |
| O2 | S1 | N1 | C6 | 114.9° | 115.3° |
| O2 | S1 | N1 | C12 | 157.7° | 35.8° |
| O2 | S1 | C6 | C9 | 61.0° | 175.2° |
| O2 | S1 | C6 | H6 | 119.0° | 5.4° |
| O2 | S1 | N1 | H1 | 37.7° | 175.3° |
| O1 | S1 | N1 | C6 | 112.0° | 114.3° |
| O1 | S1 | N1 | C12 | 24.6° | 166.2° |
| O1 | S1 | C6 | C9 | 167.9° | 54.1° |
| O1 | S1 | C6 | H6 | 12.1° | 125.4° |
| O1 | S1 | N1 | H1 | 95.4° | 54.3° |
| S1 | N1 | C12 | H1 | 120.0° | 140.3° |
| S1 | N1 | C12 | C13 | 119.0° | 155.5° |
| S1 | N1 | C12 | C15 | 119.3° | 91.4° |
| N1 | S1 | C6 | C9 | 51.2° | 60.0° |
| N1 | S1 | C6 | H6 | 128.9° | 120.6° |
| S1 | N1 | C12 | H12 | 1.5° | 30.0° |
| N1 | C12 | C13 | C15 | 126.7° | 114.7° |
| N1 | C12 | C13 | H12 | 114.7° | 124.5° |
| N1 | C12 | C13 | C14 | 138.5° | 88.0° |
| N1 | C12 | C15 | H12 | 114.4° | 120.7° |
| N1 | C12 | C15 | O3 | 38.5° | 75.4° |
| N1 | C12 | C15 | N2 | 142.1° | 102.3° |
| C12 | N1 | S1 | C6 | 87.4° | 79.5° |
| N1 | C12 | C13 | H131 | 101.5° | 34.9° |
| N1 | C12 | C13 | H132 | 16.8° | 155.6° |
| C12 | C13 | C14 | H131 | 120.0° | 124.1° |
| C12 | C13 | C14 | H132 | 121.6° | 116.4° |
| C13 | C12 | C15 | H12 | 120.9° | 121.4° |
| C13 | C12 | C15 | O3 | 163.2° | 166.7° |
| C12 | C13 | C14 | N2 | 2.5° | 27.8° |
| C13 | C12 | C15 | N2 | 17.4° | 15.6° |
| C13 | C12 | N1 | H1 | 1.0° | 64.1° |
| C12 | C13 | H131 | H132 | 121.8° | 121.4° |
| C12 | C13 | C14 | H141 | 117.5° | 147.0° |
| C12 | C13 | C14 | H142 | 124.4° | 88.7° |
| C14 | C13 | C12 | C15 | 11.8° | 26.7° |
| C13 | C14 | N2 | H141 | 120.0° | 120.4° |
| C13 | C14 | N2 | H142 | 122.0° | 119.0° |
| C13 | C14 | N2 | C15 | 9.2° | 19.3° |
| C13 | C14 | N2 | C16 | 170.6° | 167.6° |
| C14 | C13 | C12 | H12 | 106.8° | 147.5° |
| C14 | C13 | H131 | H132 | 121.8° | 120.2° |
| C13 | C14 | H141 | H142 | 122.1° | 125.4° |
| C12 | C15 | O3 | N2 | 179.3° | 177.2° |
| C12 | C15 | N2 | C14 | 17.0° | 2.4° |
| C12 | C15 | N2 | C16 | 162.8° | 175.1° |
| C15 | C12 | N1 | H1 | 120.7° | 48.9° |
| C15 | C12 | C13 | H131 | 131.8° | 149.6° |
| C15 | C12 | C13 | H132 | 109.9° | 89.7° |
| O3 | C15 | N2 | C14 | 163.6° | 175.2° |
| O3 | C15 | N2 | C16 | 16.5° | 2.5° |
| O3 | C15 | C12 | H12 | 75.9° | 45.3° |
| C14 | N2 | C15 | C16 | 179.8° | 172.7° |
| C14 | N2 | C16 | C17 | 82.8° | 116.5° |
| C14 | N2 | C16 | C18 | 41.7° | 123.5° |
| N2 | C14 | C13 | H131 | 122.5° | 151.9° |
| N2 | C14 | C13 | H132 | 119.2° | 88.5° |
| N2 | C14 | H141 | H142 | 122.1° | 119.7° |
| C14 | N2 | C16 | H16 | 157.9° | 7.9° |
| C15 | N2 | C16 | C17 | 97.0° | 55.7° |
| C15 | N2 | C16 | C18 | 138.5° | 64.4° |
| N2 | C15 | C12 | H12 | 103.5° | 137.0° |
| C15 | N2 | C14 | H141 | 129.2° | 139.7° |
| C15 | N2 | C14 | H142 | 112.7° | 99.7° |
| C15 | N2 | C16 | H16 | 22.2° | 180.0° |
| N2 | C16 | C17 | C18 | 125.5° | 116.3° |
| N2 | C16 | C17 | H16 | 118.0° | 122.6° |
| N2 | C16 | C18 | H16 | 117.7° | 115.8° |
| N2 | C16 | C18 | O4 | 120.0° | 4.2° |
| N2 | C16 | C18 | N3 | 59.7° | 175.6° |
| C16 | N2 | C14 | H141 | 50.6° | 47.3° |
| C16 | N2 | C14 | H142 | 67.4° | 73.4° |
| N2 | C16 | C17 | H171 | 131.1° | 115.7° |
| N2 | C16 | C17 | H172 | 11.1° | 124.5° |
| N2 | C16 | C17 | H173 | 108.9° | 4.4° |
| C17 | C16 | C18 | H16 | 119.1° | 123.1° |
| C17 | C16 | C18 | O4 | 3.2° | 116.9° |
| C17 | C16 | C18 | N3 | 177.0° | 63.3° |
| C16 | C17 | H171 | H172 | 120.0° | 121.3° |
| C16 | C17 | H171 | H173 | 119.9° | 122.2° |
| C16 | C17 | H172 | H173 | 120.0° | 121.8° |
| C16 | C18 | O4 | N3 | 179.8° | 179.7° |
| C16 | C18 | N3 | C19 | 176.1° | 0.3° |
| C16 | C18 | N3 | C23 | 5.8° | 174.1° |
| C18 | C16 | C17 | H171 | 103.3° | 0.5° |
| C18 | C16 | C17 | H172 | 136.6° | 119.2° |
| C18 | C16 | C17 | H173 | 16.6° | 120.7° |
| O4 | C18 | N3 | C19 | 3.7° | 180.0° |
| O4 | C18 | N3 | C23 | 174.4° | 6.2° |
| O4 | C18 | C16 | H16 | 122.3° | 119.9° |
| C18 | N3 | C19 | C23 | 178.4° | 174.1° |
| C18 | N3 | C19 | C20 | 140.0° | 135.7° |
| C18 | N3 | C23 | C22 | 132.9° | 135.1° |
| N3 | C18 | C16 | H16 | 57.9° | 59.8° |
| C18 | N3 | C19 | H191 | 100.0° | 104.8° |
| C18 | N3 | C19 | H192 | 21.9° | 12.8° |
| C18 | N3 | C23 | H231 | 12.9° | 12.1° |
| C18 | N3 | C23 | H232 | 107.9° | 105.4° |
| N3 | C19 | C20 | H191 | 120.0° | 117.2° |
| N3 | C19 | C20 | H192 | 118.0° | 123.5° |
| N3 | C19 | C20 | O5 | 44.7° | 54.3° |
| C19 | N3 | C23 | C22 | 48.8° | 50.4° |
| N3 | C19 | H191 | H192 | 118.2° | 119.7° |
| C19 | N3 | C23 | H231 | 168.8° | 173.4° |
| C19 | N3 | C23 | H232 | 70.4° | 69.1° |
| N3 | C19 | C20 | H201 | 164.7° | 67.2° |
| N3 | C19 | C20 | H202 | 74.1° | 173.4° |
| C19 | C20 | O5 | H201 | 120.0° | 122.8° |
| C19 | C20 | O5 | H202 | 118.7° | 120.4° |
| C19 | C20 | O5 | C22 | 56.8° | 61.6° |
| C20 | C19 | N3 | C23 | 41.6° | 50.1° |
| C20 | C19 | H191 | H192 | 118.2° | 120.8° |
| C19 | C20 | H201 | H202 | 118.8° | 120.9° |
| C20 | O5 | C22 | C23 | 63.3° | 61.7° |
| O5 | C20 | C19 | H191 | 75.3° | 62.8° |
| O5 | C20 | C19 | H192 | 162.7° | 177.8° |
| O5 | C20 | H201 | H202 | 118.8° | 116.9° |
| C20 | O5 | C22 | H221 | 176.7° | 178.1° |
| C20 | O5 | C22 | H222 | 57.3° | 61.0° |
| O5 | C22 | C23 | N3 | 58.6° | 54.8° |
| O5 | C22 | C23 | H221 | 120.0° | 118.9° |
| O5 | C22 | C23 | H222 | 120.5° | 121.4° |
| O5 | C22 | C23 | H231 | 178.6° | 178.2° |
| O5 | C22 | C23 | H232 | 60.6° | 62.5° |
| C22 | O5 | C20 | H201 | 176.9° | 61.2° |
| C22 | O5 | C20 | H202 | 61.9° | 178.1° |
| O5 | C22 | H221 | H222 | 120.5° | 117.9° |
| N3 | C23 | C22 | H231 | 120.0° | 123.4° |
| N3 | C23 | C22 | H232 | 119.2° | 117.3° |
| C23 | N3 | C19 | H191 | 78.3° | 69.3° |
| C23 | N3 | C19 | H192 | 159.7° | 173.1° |
| N3 | C23 | H231 | H232 | 119.2° | 116.5° |
| N3 | C23 | C22 | H221 | 178.6° | 173.8° |
| N3 | C23 | C22 | H222 | 61.9° | 66.6° |
| C22 | C23 | H231 | H232 | 119.2° | 120.6° |
| C23 | C22 | H221 | H222 | 120.6° | 121.7° |
| S6 | C1 | C2 | H2 | 179.1° | 179.9° |
| S6 | C4 | C9 | C6 | 152.9° | 178.8° |
| S6 | C4 | C3 | H3 | 179.2° | 179.9° |
| S6 | C4 | C9 | H9 | 27.1° | 0.1° |
| C9 | C6 | S1 | H6 | 180.0° | 179.5° |
| S1 | C6 | C9 | H9 | 6.8° | 0.7° |
| C6 | S1 | N1 | H1 | 152.6° | 60.0° |
| H2 | C2 | C3 | H3 | 0.1° | 0.1° |
| H6 | C6 | C9 | H9 | 173.1° | 178.7° |
| H1 | N1 | C12 | H12 | 121.5° | 170.3° |
| H12 | C12 | C13 | H131 | 13.2° | 89.6° |
| H12 | C12 | C13 | H132 | 131.5° | 31.2° |
| H131 | C13 | C14 | H141 | 2.5° | 88.9° |
| H131 | C13 | C14 | H142 | 115.6° | 35.4° |
| H132 | C13 | C14 | H141 | 120.8° | 30.6° |
| H132 | C13 | C14 | H142 | 2.8° | 155.0° |
| H16 | C16 | C17 | H171 | 13.1° | 121.7° |
| H16 | C16 | C17 | H172 | 106.9° | 2.0° |
| H16 | C16 | C17 | H173 | 133.1° | 118.1° |
| H171 | C17 | H172 | H173 | 120.0° | 115.9° |
| H191 | C19 | C20 | H201 | 44.7° | 175.7° |
| H191 | C19 | C20 | H202 | 165.9° | 56.2° |
| H192 | C19 | C20 | H201 | 77.3° | 56.3° |
| H192 | C19 | C20 | H202 | 44.0° | 63.2° |
| H231 | C23 | C22 | H221 | 61.4° | 62.9° |
| H231 | C23 | C22 | H222 | 58.1° | 56.8° |
| H232 | C23 | C22 | H221 | 59.4° | 56.5° |
| H232 | C23 | C22 | H222 | 178.9° | 176.1° |
