CEW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.82Å | 1.70Å | |
| S1 | C6 | sing | 1.82Å | 1.82Å | |
| C2 | C3 | sing | 1.50Å | 1.39Å | |
| C3 | C3' | sing | 1.51Å | 1.38Å | |
| C3 | C4 | doub | 1.31Å | 1.38Å | |
| C4 | C4' | sing | 1.47Å | 1.50Å | |
| C4 | N5 | sing | 1.39Å | 1.32Å | |
| C4' | O4A | doub | 1.22Å | 1.23Å | |
| C4' | O4B | sing | 1.35Å | 1.23Å | |
| N5 | C6 | sing | 1.47Å | 1.47Å | |
| C6 | C7 | sing | 1.53Å | 1.54Å | |
| C7 | C8 | sing | 1.51Å | 1.53Å | |
| C7 | N10 | sing | 1.46Å | 1.45Å | |
| C8 | O9 | doub | 1.21Å | 1.23Å | |
| N10 | C11 | sing | 1.35Å | 1.33Å | |
| C11 | O12 | doub | 1.22Å | 1.23Å | |
| C11 | C13 | sing | 1.48Å | 1.54Å | |
| C13 | N16 | doub | 1.31Å | 1.30Å | |
| C13 | C14 | sing | 1.47Å | 1.38Å | |
| N16 | O17 | sing | 1.42Å | 1.43Å | |
| O17 | C18 | sing | 1.43Å | 1.43Å | |
| C14 | C15 | doub | 1.34Å | 1.34Å | |
| C14 | N19 | sing | 1.38Å | 1.35Å | |
| C15 | S16 | sing | 1.77Å | 1.66Å | |
| S16 | C17 | sing | 1.82Å | 1.63Å | |
| C17 | N18 | sing | 1.47Å | 1.31Å | |
| C17 | N19 | sing | 1.47Å | 1.33Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3' | H3' | sing | 1.09Å | 1.10Å | |
| C3' | H3'A | sing | 1.09Å | 1.10Å | |
| C3' | H3'B | sing | 1.09Å | 1.10Å | |
| O4B | HO4B | sing | 0.97Å | 0.95Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C18 | H18B | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| N18 | HN18 | sing | 1.01Å | 1.00Å | |
| N18 | HN1A | sing | 1.01Å | 1.00Å | |
| N19 | HN19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C6 | 107.6° | 101.2° |
| S1 | C2 | C3 | 122.6° | 109.4° |
| S1 | C2 | H2 | 105.3° | 109.5° |
| S1 | C2 | H2A | 102.2° | 109.5° |
| S1 | C6 | N5 | 112.0° | 107.1° |
| S1 | C6 | C7 | 119.0° | 109.9° |
| S1 | C6 | H6 | 99.0° | 109.9° |
| C2 | C3 | C3' | 120.8° | 117.2° |
| C2 | C3 | C4 | 122.7° | 125.6° |
| C3 | C2 | H2 | 105.3° | 109.5° |
| C3 | C2 | H2A | 102.2° | 109.5° |
| C3' | C3 | C4 | 116.5° | 117.2° |
| C3 | C3' | H3' | 109.5° | 109.5° |
| C3 | C3' | H3'A | 109.5° | 109.5° |
| C3 | C3' | H3'B | 109.5° | 109.4° |
| C3 | C4 | C4' | 118.0° | 116.4° |
| C3 | C4 | N5 | 125.5° | 127.3° |
| C4' | C4 | N5 | 116.3° | 116.4° |
| C4 | C4' | O4A | 118.6° | 120.0° |
| C4 | C4' | O4B | 117.9° | 120.0° |
| C4 | N5 | C6 | 129.3° | 120.9° |
| C4 | N5 | HN5 | 103.3° | 119.6° |
| O4A | C4' | O4B | 123.5° | 120.0° |
| C4' | O4B | HO4B | 109.5° | 117.0° |
| N5 | C6 | C7 | 103.9° | 109.9° |
| C6 | N5 | HN5 | 103.3° | 119.5° |
| N5 | C6 | H6 | 115.5° | 110.0° |
| C6 | C7 | C8 | 113.5° | 109.5° |
| C6 | C7 | N10 | 103.2° | 109.5° |
| C7 | C6 | H6 | 107.9° | 110.0° |
| C6 | C7 | H7 | 111.2° | 109.5° |
| C8 | C7 | N10 | 109.9° | 109.4° |
| C7 | C8 | O9 | 123.7° | 120.0° |
| C8 | C7 | H7 | 104.6° | 109.4° |
| C7 | C8 | H8 | 118.1° | 120.0° |
| C7 | N10 | C11 | 126.3° | 120.0° |
| N10 | C7 | H7 | 114.7° | 109.5° |
| C7 | N10 | HN10 | 116.9° | 120.0° |
| O9 | C8 | H8 | 118.1° | 120.0° |
| N10 | C11 | O12 | 122.5° | 120.0° |
| N10 | C11 | C13 | 120.6° | 120.0° |
| C11 | N10 | HN10 | 116.8° | 120.0° |
| O12 | C11 | C13 | 116.9° | 119.9° |
| C11 | C13 | N16 | 116.7° | 120.0° |
| C11 | C13 | C14 | 131.6° | 120.0° |
| N16 | C13 | C14 | 111.7° | 120.0° |
| C13 | N16 | O17 | 103.7° | 120.0° |
| C13 | C14 | C15 | 116.3° | 120.2° |
| C13 | C14 | N19 | 129.8° | 120.2° |
| N16 | O17 | C18 | 109.9° | 114.0° |
| O17 | C18 | H18 | 109.5° | 109.5° |
| O17 | C18 | H18A | 109.5° | 109.5° |
| O17 | C18 | H18B | 109.5° | 109.5° |
| C15 | C14 | N19 | 113.8° | 119.6° |
| C14 | C15 | S16 | 108.2° | 107.6° |
| C14 | C15 | H15 | 125.9° | 126.2° |
| C14 | N19 | C17 | 113.8° | 114.1° |
| C14 | N19 | HN19 | 108.0° | 122.9° |
| C15 | S16 | C17 | 94.8° | 94.9° |
| S16 | C15 | H15 | 125.9° | 126.2° |
| S16 | C17 | N18 | 124.1° | 110.6° |
| S16 | C17 | N19 | 109.4° | 103.9° |
| S16 | C17 | H17 | 133.1° | 110.6° |
| N18 | C17 | N19 | 126.5° | 110.7° |
| N18 | C17 | H17 | 9.2° | 110.5° |
| C17 | N18 | HN18 | 109.5° | 111.0° |
| C17 | N18 | HN1A | 109.4° | 111.0° |
| N19 | C17 | H17 | 117.4° | 110.4° |
| C17 | N19 | HN19 | 108.0° | 123.0° |
| H2 | C2 | H2A | 120.5° | 109.5° |
| H3' | C3' | H3'A | 109.5° | 109.5° |
| H3' | C3' | H3'B | 109.4° | 109.4° |
| H3'A | C3' | H3'B | 109.4° | 109.5° |
| H18 | C18 | H18A | 109.5° | 109.4° |
| H18 | C18 | H18B | 109.4° | 109.5° |
| H18A | C18 | H18B | 109.5° | 109.4° |
| HN18 | N18 | HN1A | 109.4° | 110.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C3 | H2 | 120.0° | 120.0° |
| S1 | C2 | C3 | H2A | 113.3° | 120.0° |
| S1 | C2 | C3 | C3' | 177.5° | 158.7° |
| S1 | C2 | C3 | C4 | 0.8° | 21.3° |
| C2 | S1 | C6 | N5 | 3.7° | 56.3° |
| C2 | S1 | C6 | C7 | 125.1° | 175.7° |
| S1 | C2 | H2 | H2A | 114.6° | 120.0° |
| C2 | S1 | C6 | H6 | 118.6° | 63.2° |
| C6 | S1 | C2 | C3 | 2.4° | 45.1° |
| S1 | C6 | N5 | C4 | 4.2° | 44.8° |
| S1 | C6 | N5 | C7 | 129.8° | 119.4° |
| S1 | C6 | N5 | H6 | 112.3° | 119.4° |
| S1 | C6 | C7 | H6 | 111.5° | 121.1° |
| S1 | C6 | C7 | C8 | 61.4° | 60.0° |
| S1 | C6 | C7 | N10 | 179.7° | 60.0° |
| C6 | S1 | C2 | H2 | 117.5° | 74.9° |
| C6 | S1 | C2 | H2A | 115.7° | 165.1° |
| S1 | C6 | N5 | HN5 | 124.2° | 135.3° |
| S1 | C6 | C7 | H7 | 56.3° | 180.0° |
| C2 | C3 | C3' | C4 | 178.4° | 180.0° |
| C2 | C3 | C4 | C4' | 176.0° | 179.2° |
| C2 | C3 | C4 | N5 | 0.4° | 0.9° |
| C3 | C2 | H2 | H2A | 114.6° | 120.1° |
| C2 | C3 | C3' | H3' | 45.8° | 0.0° |
| C2 | C3 | C3' | H3'A | 74.2° | 120.0° |
| C2 | C3 | C3' | H3'B | 165.8° | 120.0° |
| C3' | C3 | C4 | C4' | 2.3° | 0.8° |
| C3' | C3 | C4 | N5 | 177.9° | 179.1° |
| C3' | C3 | C2 | H2 | 62.5° | 81.3° |
| C3' | C3 | C2 | H2A | 64.2° | 38.8° |
| C3 | C3' | H3' | H3'A | 120.0° | 120.0° |
| C3 | C3' | H3' | H3'B | 120.0° | 119.9° |
| C3 | C3' | H3'A | H3'B | 120.0° | 120.0° |
| C3 | C4 | C4' | N5 | 176.0° | 179.9° |
| C3 | C4 | C4' | O4A | 177.9° | 6.2° |
| C3 | C4 | C4' | O4B | 3.2° | 173.9° |
| C3 | C4 | N5 | C6 | 2.6° | 14.9° |
| C4 | C3 | C2 | H2 | 119.2° | 98.7° |
| C4 | C3 | C2 | H2A | 114.1° | 141.2° |
| C4 | C3 | C3' | H3' | 135.8° | 180.0° |
| C4 | C3 | C3' | H3'A | 104.2° | 60.0° |
| C4 | C3 | C3' | H3'B | 15.8° | 60.0° |
| C3 | C4 | N5 | HN5 | 122.6° | 165.2° |
| C4 | C4' | O4A | O4B | 178.8° | 179.9° |
| C4' | C4 | N5 | C6 | 178.3° | 165.2° |
| C4 | C4' | O4B | HO4B | 178.9° | 179.9° |
| C4' | C4 | N5 | HN5 | 61.8° | 14.7° |
| N5 | C4 | C4' | O4A | 1.9° | 173.9° |
| N5 | C4 | C4' | O4B | 179.2° | 6.0° |
| C4 | N5 | C6 | HN5 | 120.0° | 179.9° |
| C4 | N5 | C6 | C7 | 134.0° | 164.2° |
| C4 | N5 | C6 | H6 | 108.1° | 74.6° |
| O4A | C4' | O4B | HO4B | 0.0° | 0.0° |
| N5 | C6 | C7 | H6 | 123.0° | 121.2° |
| N5 | C6 | C7 | C8 | 173.2° | 57.7° |
| N5 | C6 | C7 | N10 | 54.3° | 177.7° |
| N5 | C6 | C7 | H7 | 69.2° | 62.3° |
| C6 | C7 | C8 | N10 | 115.0° | 120.0° |
| C6 | C7 | C8 | H7 | 121.4° | 120.0° |
| C6 | C7 | N10 | H7 | 121.1° | 120.1° |
| C6 | C7 | C8 | O9 | 146.2° | 120.0° |
| C6 | C7 | N10 | C11 | 164.7° | 155.0° |
| C7 | C6 | N5 | HN5 | 106.0° | 15.9° |
| C6 | C7 | C8 | H8 | 33.8° | 60.0° |
| C6 | C7 | N10 | HN10 | 15.3° | 25.0° |
| C8 | C7 | N10 | H7 | 117.5° | 120.0° |
| C7 | C8 | O9 | H8 | 180.0° | 180.0° |
| C8 | C7 | N10 | C11 | 73.9° | 85.0° |
| C8 | C7 | C6 | H6 | 50.2° | 178.9° |
| C8 | C7 | N10 | HN10 | 106.1° | 95.0° |
| N10 | C7 | C8 | O9 | 98.8° | 0.0° |
| C7 | N10 | C11 | HN10 | 180.0° | 180.0° |
| C7 | N10 | C11 | O12 | 179.7° | 0.0° |
| C7 | N10 | C11 | C13 | 1.6° | 180.0° |
| N10 | C7 | C6 | H6 | 68.8° | 61.1° |
| N10 | C7 | C8 | H8 | 81.2° | 180.0° |
| O9 | C8 | C7 | H7 | 24.9° | 120.0° |
| N10 | C11 | O12 | C13 | 178.8° | 180.0° |
| N10 | C11 | C13 | N16 | 178.8° | 4.8° |
| N10 | C11 | C13 | C14 | 2.9° | 175.2° |
| C11 | N10 | C7 | H7 | 43.6° | 34.9° |
| O12 | C11 | C13 | N16 | 0.1° | 175.2° |
| O12 | C11 | C13 | C14 | 178.3° | 4.8° |
| O12 | C11 | N10 | HN10 | 0.3° | 180.0° |
| C11 | C13 | N16 | C14 | 178.7° | 179.9° |
| C11 | C13 | N16 | O17 | 140.6° | 175.9° |
| C11 | C13 | C14 | C15 | 153.0° | 144.1° |
| C11 | C13 | C14 | N19 | 29.2° | 36.1° |
| C13 | C11 | N10 | HN10 | 178.4° | 0.0° |
| C13 | N16 | O17 | C18 | 159.7° | 180.0° |
| N16 | C13 | C14 | C15 | 25.4° | 35.9° |
| N16 | C13 | C14 | N19 | 152.4° | 143.8° |
| C14 | C13 | N16 | O17 | 40.7° | 4.2° |
| C13 | C14 | C15 | N19 | 178.1° | 179.8° |
| C13 | C14 | C15 | S16 | 179.2° | 180.0° |
| C13 | C14 | N19 | C17 | 179.1° | 179.7° |
| C13 | C14 | C15 | H15 | 0.8° | 0.0° |
| C13 | C14 | N19 | HN19 | 59.2° | 0.1° |
| N16 | O17 | C18 | H18 | 173.1° | 60.0° |
| N16 | O17 | C18 | H18A | 66.9° | 60.0° |
| N16 | O17 | C18 | H18B | 53.2° | 180.0° |
| O17 | C18 | H18 | H18A | 120.0° | 120.0° |
| O17 | C18 | H18 | H18B | 120.0° | 120.0° |
| O17 | C18 | H18A | H18B | 120.0° | 120.0° |
| C14 | C15 | S16 | H15 | 180.0° | 180.0° |
| C14 | C15 | S16 | C17 | 0.5° | 0.0° |
| C15 | C14 | N19 | C17 | 1.3° | 0.5° |
| C15 | C14 | N19 | HN19 | 118.6° | 179.7° |
| N19 | C14 | C15 | S16 | 1.1° | 0.3° |
| C14 | N19 | C17 | S16 | 0.9° | 0.4° |
| C14 | N19 | C17 | N18 | 178.9° | 118.3° |
| C14 | N19 | C17 | HN19 | 120.0° | 179.8° |
| N19 | C14 | C15 | H15 | 179.0° | 179.7° |
| C14 | N19 | C17 | H17 | 179.8° | 119.0° |
| C15 | S16 | C17 | N18 | 179.6° | 118.6° |
| C15 | S16 | C17 | N19 | 0.2° | 0.2° |
| C15 | S16 | C17 | H17 | 178.9° | 118.7° |
| S16 | C17 | N18 | N19 | 179.8° | 114.5° |
| S16 | C17 | N18 | H17 | 172.7° | 122.8° |
| S16 | C17 | N19 | H17 | 178.9° | 118.6° |
| C17 | S16 | C15 | H15 | 179.6° | 180.0° |
| S16 | C17 | N18 | HN18 | 109.7° | 61.5° |
| S16 | C17 | N18 | HN1A | 10.2° | 174.6° |
| S16 | C17 | N19 | HN19 | 119.1° | 179.8° |
| N18 | C17 | N19 | H17 | 1.3° | 122.8° |
| C17 | N18 | HN18 | HN1A | 120.0° | 123.9° |
| N18 | C17 | N19 | HN19 | 61.1° | 61.5° |
| N19 | C17 | N18 | HN18 | 70.0° | 176.1° |
| N19 | C17 | N18 | HN1A | 170.0° | 60.1° |
| H3' | C3' | H3'A | H3'B | 120.0° | 120.0° |
| HN5 | N5 | C6 | H6 | 11.9° | 105.3° |
| H6 | C6 | C7 | H7 | 167.8° | 58.9° |
| H7 | C7 | C8 | H8 | 155.2° | 60.0° |
| H7 | C7 | N10 | HN10 | 136.4° | 145.0° |
| H18 | C18 | H18A | H18B | 120.0° | 119.9° |
| H17 | C17 | N18 | HN18 | 77.5° | 61.2° |
| H17 | C17 | N18 | HN1A | 162.5° | 62.6° |
| H17 | C17 | N19 | HN19 | 59.8° | 61.2° |
