CLS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.80Å | 1.80Å | |
| S1 | C6 | sing | 1.82Å | 1.81Å | |
| C2 | C3 | sing | 1.49Å | 1.56Å | |
| C2 | H21 | sing | 1.09Å | 1.11Å | |
| C2 | H22 | sing | 1.09Å | 1.11Å | |
| C3 | C3' | sing | 1.51Å | 1.54Å | |
| C3 | C4 | doub | 1.33Å | 1.36Å | |
| C3' | O20 | sing | 1.45Å | 1.47Å | |
| C3' | H3'1 | sing | 1.09Å | 1.12Å | |
| C3' | H3'2 | sing | 1.09Å | 1.11Å | |
| O20 | C21 | sing | 1.34Å | 1.41Å | |
| C21 | O22 | doub | 1.21Å | 1.18Å | |
| C21 | C23 | sing | 1.51Å | 1.52Å | |
| C23 | H231 | sing | 1.09Å | 1.11Å | |
| C23 | H232 | sing | 1.09Å | 1.12Å | |
| C23 | H233 | sing | 1.09Å | 1.11Å | |
| C4 | C4' | sing | 1.47Å | 1.55Å | |
| C4 | N5 | sing | 1.40Å | 1.43Å | |
| C4' | O4A | sing | 1.35Å | 1.26Å | |
| C4' | O4B | doub | 1.22Å | 1.24Å | |
| O4A | HO4 | sing | 0.97Å | 0.95Å | |
| N5 | C6 | sing | 1.49Å | 1.55Å | |
| N5 | C8 | sing | 1.33Å | 1.36Å | |
| C6 | C7 | sing | 1.52Å | 1.60Å | |
| C6 | H6 | sing | 1.09Å | 1.11Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C7 | N10 | sing | 1.46Å | 1.35Å | |
| C7 | H7 | sing | 1.09Å | 1.12Å | |
| C8 | O9 | doub | 1.21Å | 1.20Å | |
| N10 | C11 | sing | 1.35Å | 1.33Å | |
| N10 | H10 | sing | 0.97Å | 1.02Å | |
| C11 | O12 | doub | 1.21Å | 1.25Å | |
| C11 | C13 | sing | 1.51Å | 1.44Å | |
| C13 | C14 | sing | 1.51Å | 1.56Å | |
| C13 | H131 | sing | 1.09Å | 1.12Å | |
| C13 | H132 | sing | 1.09Å | 1.11Å | |
| C14 | C15 | doub | 1.36Å | 1.45Å | Aromatic |
| C14 | S19 | sing | 1.79Å | 1.69Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.46Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.10Å | |
| C16 | C17 | doub | 1.36Å | 1.28Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.10Å | |
| C17 | S19 | sing | 1.78Å | 1.72Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C6 | 94.5° | 99.1° |
| S1 | C2 | C3 | 110.2° | 113.0° |
| S1 | C2 | H21 | 112.0° | 108.9° |
| S1 | C2 | H22 | 111.9° | 108.8° |
| S1 | C6 | N5 | 112.6° | 106.7° |
| S1 | C6 | C7 | 112.0° | 116.0° |
| S1 | C6 | H6 | 100.9° | 113.6° |
| C3 | C2 | H21 | 112.0° | 109.3° |
| C3 | C2 | H22 | 112.0° | 108.0° |
| C2 | C3 | C3' | 111.9° | 116.1° |
| C2 | C3 | C4 | 124.8° | 127.7° |
| H21 | C2 | H22 | 98.5° | 108.8° |
| C3' | C3 | C4 | 123.3° | 116.1° |
| C3 | C3' | O20 | 109.6° | 109.5° |
| C3 | C3' | H3'1 | 112.1° | 109.6° |
| C3 | C3' | H3'2 | 112.1° | 109.4° |
| C3 | C4 | C4' | 125.5° | 120.4° |
| C3 | C4 | N5 | 123.8° | 119.2° |
| O20 | C3' | H3'1 | 112.2° | 109.5° |
| O20 | C3' | H3'2 | 112.2° | 109.4° |
| C3' | O20 | C21 | 116.2° | 120.0° |
| H3'1 | C3' | H3'2 | 98.3° | 109.5° |
| O20 | C21 | O22 | 119.5° | 120.0° |
| O20 | C21 | C23 | 110.7° | 120.0° |
| O22 | C21 | C23 | 129.8° | 120.0° |
| C21 | C23 | H231 | 110.7° | 109.4° |
| C21 | C23 | H232 | 111.7° | 109.5° |
| C21 | C23 | H233 | 111.8° | 109.4° |
| H231 | C23 | H232 | 111.8° | 109.6° |
| H231 | C23 | H233 | 111.8° | 109.5° |
| H232 | C23 | H233 | 98.6° | 109.5° |
| C4' | C4 | N5 | 110.6° | 120.3° |
| C4 | C4' | O4A | 119.9° | 120.0° |
| C4 | C4' | O4B | 117.9° | 120.0° |
| C4 | N5 | C6 | 118.8° | 127.1° |
| C4 | N5 | C8 | 136.2° | 142.8° |
| O4A | C4' | O4B | 122.1° | 120.0° |
| C4' | O4A | HO4 | 119.9° | 120.0° |
| C6 | N5 | C8 | 93.6° | 89.9° |
| N5 | C6 | C7 | 85.6° | 89.0° |
| N5 | C6 | H6 | 122.8° | 114.6° |
| N5 | C8 | C7 | 95.3° | 95.8° |
| N5 | C8 | O9 | 133.2° | 132.1° |
| C7 | C6 | H6 | 123.3° | 114.3° |
| C6 | C7 | C8 | 85.4° | 82.2° |
| C6 | C7 | N10 | 115.5° | 114.4° |
| C6 | C7 | H7 | 121.2° | 114.5° |
| C8 | C7 | N10 | 111.2° | 114.4° |
| C8 | C7 | H7 | 124.9° | 114.4° |
| C7 | C8 | O9 | 131.4° | 132.1° |
| N10 | C7 | H7 | 99.5° | 113.4° |
| C7 | N10 | C11 | 122.0° | 120.0° |
| C7 | N10 | H10 | 119.8° | 120.0° |
| C11 | N10 | H10 | 118.2° | 120.0° |
| N10 | C11 | O12 | 120.7° | 120.0° |
| N10 | C11 | C13 | 112.9° | 120.0° |
| O12 | C11 | C13 | 126.3° | 120.0° |
| C11 | C13 | C14 | 113.5° | 109.5° |
| C11 | C13 | H131 | 110.7° | 109.5° |
| C11 | C13 | H132 | 110.8° | 109.4° |
| C14 | C13 | H131 | 110.7° | 109.5° |
| C14 | C13 | H132 | 110.7° | 109.5° |
| C13 | C14 | C15 | 126.9° | 129.1° |
| C13 | C14 | S19 | 118.6° | 129.0° |
| H131 | C13 | H132 | 99.5° | 109.5° |
| C15 | C14 | S19 | 114.4° | 101.9° |
| C14 | C15 | C16 | 104.8° | 119.0° |
| C14 | C15 | H15 | 127.5° | 120.5° |
| C14 | S19 | C17 | 90.4° | 98.1° |
| C16 | C15 | H15 | 127.8° | 120.5° |
| C15 | C16 | C17 | 116.4° | 119.0° |
| C15 | C16 | H16 | 127.8° | 120.5° |
| C17 | C16 | H16 | 115.9° | 120.5° |
| C16 | C17 | S19 | 114.0° | 102.0° |
| C16 | C17 | H17 | 110.5° | 129.0° |
| S19 | C17 | H17 | 135.5° | 129.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C3 | H21 | 125.3° | 121.4° |
| S1 | C2 | C3 | H22 | 125.2° | 120.4° |
| S1 | C2 | H21 | H22 | 117.8° | 118.4° |
| S1 | C2 | C3 | C3' | 148.0° | 156.8° |
| S1 | C2 | C3 | C4 | 33.0° | 23.0° |
| C2 | S1 | C6 | N5 | 60.6° | 53.0° |
| C2 | S1 | C6 | C7 | 155.1° | 150.3° |
| C2 | S1 | C6 | H6 | 72.1° | 74.2° |
| C6 | S1 | C2 | C3 | 56.0° | 45.4° |
| C6 | S1 | C2 | H21 | 69.3° | 167.0° |
| C6 | S1 | C2 | H22 | 178.8° | 74.6° |
| S1 | C6 | N5 | C4 | 38.5° | 45.1° |
| S1 | C6 | N5 | C7 | 112.0° | 117.0° |
| S1 | C6 | N5 | H6 | 120.7° | 126.6° |
| S1 | C6 | N5 | C8 | 110.8° | 130.5° |
| S1 | C6 | C7 | H6 | 120.6° | 135.2° |
| S1 | C6 | C7 | C8 | 111.5° | 120.1° |
| S1 | C6 | C7 | N10 | 0.1° | 6.7° |
| S1 | C6 | C7 | H7 | 120.0° | 126.6° |
| C3 | C2 | H21 | H22 | 117.9° | 117.7° |
| C2 | C3 | C3' | C4 | 179.0° | 179.8° |
| C2 | C3 | C3' | O20 | 22.7° | 4.2° |
| C2 | C3 | C3' | H3'1 | 102.5° | 124.3° |
| C2 | C3 | C3' | H3'2 | 148.0° | 115.6° |
| C2 | C3 | C4 | C4' | 178.0° | 178.1° |
| C2 | C3 | C4 | N5 | 0.4° | 1.9° |
| H21 | C2 | C3 | C3' | 86.7° | 35.4° |
| H21 | C2 | C3 | C4 | 92.3° | 144.4° |
| H22 | C2 | C3 | C3' | 22.8° | 82.7° |
| H22 | C2 | C3 | C4 | 158.2° | 97.4° |
| C3 | C3' | O20 | H3'1 | 125.2° | 120.1° |
| C3 | C3' | O20 | H3'2 | 125.3° | 119.9° |
| C3 | C3' | H3'1 | H3'2 | 118.1° | 120.0° |
| C3 | C3' | O20 | C21 | 84.4° | 175.1° |
| C3' | C3 | C4 | C4' | 0.9° | 2.1° |
| C3' | C3 | C4 | N5 | 178.5° | 177.9° |
| C4 | C3 | C3' | O20 | 156.3° | 175.9° |
| C4 | C3 | C3' | H3'1 | 78.4° | 55.8° |
| C4 | C3 | C3' | H3'2 | 31.0° | 64.2° |
| C3 | C4 | C4' | N5 | 177.8° | 180.0° |
| C3 | C4 | C4' | O4A | 100.9° | 6.1° |
| C3 | C4 | C4' | O4B | 82.0° | 173.9° |
| C3 | C4 | N5 | C6 | 2.2° | 15.6° |
| C3 | C4 | N5 | C8 | 130.4° | 157.0° |
| O20 | C3' | H3'1 | H3'2 | 118.1° | 119.9° |
| C3' | O20 | C21 | O22 | 59.9° | 5.0° |
| C3' | O20 | C21 | C23 | 120.4° | 175.0° |
| H3'1 | C3' | O20 | C21 | 150.4° | 54.9° |
| H3'2 | C3' | O20 | C21 | 40.9° | 65.0° |
| O20 | C21 | O22 | C23 | 179.7° | 179.9° |
| O20 | C21 | C23 | H231 | 180.0° | 175.0° |
| O20 | C21 | C23 | H232 | 54.7° | 65.0° |
| O20 | C21 | C23 | H233 | 54.7° | 55.0° |
| O22 | C21 | C23 | H231 | 0.3° | 5.1° |
| O22 | C21 | C23 | H232 | 125.6° | 115.0° |
| O22 | C21 | C23 | H233 | 125.0° | 125.0° |
| C21 | C23 | H231 | H232 | 125.2° | 120.0° |
| C21 | C23 | H231 | H233 | 125.3° | 119.9° |
| C21 | C23 | H232 | H233 | 117.7° | 119.9° |
| H231 | C23 | H232 | H233 | 117.7° | 120.1° |
| C4 | C4' | O4A | O4B | 177.0° | 180.0° |
| C4 | C4' | O4A | HO4 | 180.0° | 175.0° |
| C4' | C4 | N5 | C6 | 175.6° | 164.4° |
| C4' | C4 | N5 | C8 | 51.8° | 23.0° |
| N5 | C4 | C4' | O4A | 76.9° | 173.9° |
| N5 | C4 | C4' | O4B | 100.2° | 6.1° |
| C4 | N5 | C6 | C8 | 149.3° | 175.6° |
| C4 | N5 | C6 | C7 | 150.5° | 162.1° |
| C4 | N5 | C6 | H6 | 82.2° | 81.5° |
| C4 | N5 | C8 | C7 | 141.0° | 160.5° |
| C4 | N5 | C8 | O9 | 36.5° | 19.5° |
| O4B | C4' | O4A | HO4 | 2.9° | 5.0° |
| N5 | C6 | C7 | H6 | 126.8° | 116.7° |
| C6 | N5 | C8 | C7 | 1.3° | 13.6° |
| N5 | C6 | C7 | N10 | 112.4° | 101.4° |
| N5 | C6 | C7 | H7 | 127.4° | 125.3° |
| C6 | N5 | C8 | O9 | 176.3° | 166.4° |
| C8 | N5 | C6 | H6 | 128.5° | 103.0° |
| N5 | C8 | C7 | O9 | 177.6° | 180.0° |
| N5 | C8 | C7 | N10 | 116.9° | 99.8° |
| N5 | C8 | C7 | H7 | 124.0° | 126.9° |
| C6 | C7 | C8 | N10 | 115.6° | 113.3° |
| C6 | C7 | C8 | H7 | 125.3° | 113.4° |
| C6 | C7 | N10 | H7 | 131.4° | 133.8° |
| C6 | C7 | C8 | O9 | 176.4° | 166.5° |
| C6 | C7 | N10 | C11 | 88.5° | 149.9° |
| C6 | C7 | N10 | H10 | 91.5° | 30.0° |
| H6 | C6 | C7 | C8 | 127.9° | 104.8° |
| H6 | C6 | C7 | N10 | 120.7° | 141.9° |
| H6 | C6 | C7 | H7 | 0.6° | 8.6° |
| C8 | C7 | N10 | H7 | 133.4° | 133.8° |
| C8 | C7 | N10 | C11 | 176.3° | 117.6° |
| C8 | C7 | N10 | H10 | 3.7° | 62.5° |
| N10 | C7 | C8 | O9 | 60.8° | 80.2° |
| C7 | N10 | C11 | H10 | 180.0° | 179.9° |
| C7 | N10 | C11 | O12 | 0.5° | 0.1° |
| C7 | N10 | C11 | C13 | 176.0° | 180.0° |
| H7 | C7 | C8 | O9 | 58.3° | 53.1° |
| H7 | C7 | N10 | C11 | 42.9° | 16.2° |
| H7 | C7 | N10 | H10 | 137.1° | 163.7° |
| N10 | C11 | O12 | C13 | 176.0° | 179.9° |
| N10 | C11 | C13 | C14 | 158.8° | 179.9° |
| N10 | C11 | C13 | H131 | 33.5° | 59.9° |
| N10 | C11 | C13 | H132 | 75.9° | 60.1° |
| H10 | N10 | C11 | O12 | 179.5° | 180.0° |
| H10 | N10 | C11 | C13 | 4.0° | 0.1° |
| O12 | C11 | C13 | C14 | 24.9° | 0.0° |
| O12 | C11 | C13 | H131 | 150.2° | 120.0° |
| O12 | C11 | C13 | H132 | 100.3° | 120.0° |
| C11 | C13 | C14 | H131 | 125.3° | 120.0° |
| C11 | C13 | C14 | H132 | 125.3° | 120.0° |
| C11 | C13 | H131 | H132 | 116.7° | 120.0° |
| C11 | C13 | C14 | C15 | 40.1° | 89.8° |
| C11 | C13 | C14 | S19 | 142.0° | 90.0° |
| C14 | C13 | H131 | H132 | 116.6° | 120.0° |
| C13 | C14 | C15 | S19 | 178.1° | 179.8° |
| C13 | C14 | C15 | C16 | 174.4° | 179.8° |
| C13 | C14 | C15 | H15 | 5.6° | 0.2° |
| C13 | C14 | S19 | C17 | 175.3° | 180.0° |
| H131 | C13 | C14 | C15 | 165.3° | 30.3° |
| H131 | C13 | C14 | S19 | 16.7° | 150.0° |
| H132 | C13 | C14 | C15 | 85.3° | 150.3° |
| H132 | C13 | C14 | S19 | 92.7° | 30.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.6° |
| C14 | C15 | C16 | C17 | 2.8° | 0.5° |
| C14 | C15 | C16 | H16 | 177.2° | 179.8° |
| C15 | C14 | S19 | C17 | 2.9° | 0.2° |
| S19 | C14 | C15 | C16 | 3.7° | 0.4° |
| S19 | C14 | C15 | H15 | 176.3° | 180.0° |
| C14 | S19 | C17 | C16 | 1.2° | 0.1° |
| C14 | S19 | C17 | H17 | 178.8° | 179.9° |
| C15 | C16 | C17 | H16 | 180.0° | 179.7° |
| C15 | C16 | C17 | S19 | 0.8° | 0.3° |
| C15 | C16 | C17 | H17 | 179.1° | 179.9° |
| H15 | C15 | C16 | C17 | 177.2° | 179.9° |
| H15 | C15 | C16 | H16 | 2.8° | 0.2° |
| C16 | C17 | S19 | H17 | 180.0° | 179.8° |
| H16 | C16 | C17 | S19 | 179.2° | 180.0° |
| H16 | C16 | C17 | H17 | 0.9° | 0.2° |
