CED
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.82Å | 1.81Å | |
| S1 | C6 | sing | 1.82Å | 1.83Å | |
| C2 | C3 | sing | 1.50Å | 1.50Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | C3' | sing | 1.51Å | 1.42Å | |
| C3 | C4 | doub | 1.31Å | 1.53Å | |
| C3' | H3'1 | sing | 1.09Å | 1.10Å | |
| C3' | H3'2 | sing | 1.09Å | 1.10Å | |
| C3' | H3'3 | sing | 1.09Å | 1.10Å | |
| C4 | C4' | sing | 1.47Å | 1.53Å | |
| C4 | N5 | sing | 1.39Å | 1.38Å | |
| C4' | O4A | doub | 1.22Å | 1.25Å | |
| C4' | O4B | sing | 1.35Å | 1.23Å | |
| O4B | HO4 | sing | 0.97Å | 0.95Å | |
| N5 | C6 | sing | 1.47Å | 1.46Å | |
| N5 | HN5 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.53Å | 1.57Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.51Å | 1.54Å | |
| C7 | N10 | sing | 1.46Å | 1.51Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | O9 | doub | 1.21Å | 1.25Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N10 | C11 | sing | 1.35Å | 1.44Å | |
| N10 | HN1 | sing | 0.97Å | 1.00Å | |
| C11 | O12 | doub | 1.21Å | 1.25Å | |
| C11 | C13 | sing | 1.51Å | 1.53Å | |
| C13 | C14 | sing | 1.51Å | 1.50Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C14 | C15 | doub | 1.33Å | 1.47Å | Aromatic |
| C14 | S19 | sing | 1.76Å | 1.66Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.42Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C17 | doub | 1.33Å | 1.36Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | S19 | sing | 1.76Å | 1.70Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C6 | 100.6° | 101.2° |
| S1 | C2 | C3 | 119.1° | 109.4° |
| S1 | C2 | H21 | 106.4° | 109.5° |
| S1 | C2 | H22 | 106.4° | 109.5° |
| S1 | C6 | N5 | 116.7° | 107.1° |
| S1 | C6 | C7 | 111.3° | 109.9° |
| S1 | C6 | H6 | 102.7° | 109.9° |
| C3 | C2 | H21 | 106.4° | 109.5° |
| C3 | C2 | H22 | 106.4° | 109.5° |
| C2 | C3 | C3' | 118.4° | 117.2° |
| C2 | C3 | C4 | 119.4° | 125.7° |
| H21 | C2 | H22 | 112.3° | 109.5° |
| C3' | C3 | C4 | 122.2° | 117.1° |
| C3 | C3' | H3'1 | 109.5° | 109.4° |
| C3 | C3' | H3'2 | 109.5° | 109.5° |
| C3 | C3' | H3'3 | 109.5° | 109.4° |
| C3 | C4 | C4' | 121.9° | 116.4° |
| C3 | C4 | N5 | 122.9° | 127.2° |
| H3'1 | C3' | H3'2 | 109.4° | 109.5° |
| H3'1 | C3' | H3'3 | 109.5° | 109.4° |
| H3'2 | C3' | H3'3 | 109.5° | 109.6° |
| C4' | C4 | N5 | 115.2° | 116.4° |
| C4 | C4' | O4A | 122.7° | 120.0° |
| C4 | C4' | O4B | 112.2° | 120.0° |
| C4 | N5 | C6 | 127.0° | 120.9° |
| C4 | N5 | HN5 | 104.0° | 119.6° |
| O4A | C4' | O4B | 125.1° | 120.0° |
| C4' | O4B | HO4 | 109.5° | 117.0° |
| C6 | N5 | HN5 | 104.0° | 119.5° |
| N5 | C6 | C7 | 109.0° | 109.9° |
| N5 | C6 | H6 | 105.3° | 109.9° |
| C7 | C6 | H6 | 111.4° | 110.0° |
| C6 | C7 | C8 | 108.5° | 109.5° |
| C6 | C7 | N10 | 115.4° | 109.5° |
| C6 | C7 | H7 | 104.6° | 109.4° |
| C8 | C7 | N10 | 104.2° | 109.5° |
| C8 | C7 | H7 | 115.7° | 109.5° |
| C7 | C8 | O9 | 120.9° | 120.0° |
| C7 | C8 | H8 | 119.5° | 120.0° |
| N10 | C7 | H7 | 108.9° | 109.5° |
| C7 | N10 | C11 | 120.5° | 120.0° |
| C7 | N10 | HN1 | 119.7° | 120.1° |
| O9 | C8 | H8 | 119.5° | 120.0° |
| C11 | N10 | HN1 | 119.7° | 120.0° |
| N10 | C11 | O12 | 123.0° | 120.0° |
| N10 | C11 | C13 | 115.6° | 120.0° |
| O12 | C11 | C13 | 121.4° | 120.0° |
| C11 | C13 | C14 | 110.3° | 109.4° |
| C11 | C13 | H131 | 109.2° | 109.5° |
| C11 | C13 | H132 | 109.2° | 109.4° |
| C14 | C13 | H131 | 109.2° | 109.5° |
| C14 | C13 | H132 | 109.2° | 109.5° |
| C13 | C14 | C15 | 127.9° | 125.2° |
| C13 | C14 | S19 | 119.4° | 125.2° |
| H131 | C13 | H132 | 109.7° | 109.5° |
| C15 | C14 | S19 | 112.7° | 109.6° |
| C14 | C15 | C16 | 105.9° | 114.9° |
| C14 | C15 | H15 | 127.1° | 122.5° |
| C14 | S19 | C17 | 94.2° | 90.9° |
| C16 | C15 | H15 | 127.1° | 122.6° |
| C15 | C16 | C17 | 117.9° | 114.9° |
| C15 | C16 | H16 | 121.1° | 122.5° |
| C17 | C16 | H16 | 121.1° | 122.5° |
| C16 | C17 | S19 | 109.4° | 109.6° |
| C16 | C17 | H17 | 125.3° | 125.2° |
| S19 | C17 | H17 | 125.3° | 125.2° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C3 | H21 | 120.0° | 120.0° |
| S1 | C2 | C3 | H22 | 120.0° | 120.0° |
| S1 | C2 | H21 | H22 | 116.0° | 120.0° |
| S1 | C2 | C3 | C3' | 156.3° | 158.7° |
| S1 | C2 | C3 | C4 | 25.0° | 21.3° |
| C2 | S1 | C6 | N5 | 37.8° | 56.3° |
| C2 | S1 | C6 | C7 | 88.2° | 175.7° |
| C2 | S1 | C6 | H6 | 152.4° | 63.1° |
| C6 | S1 | C2 | C3 | 39.4° | 45.2° |
| C6 | S1 | C2 | H21 | 159.4° | 74.8° |
| C6 | S1 | C2 | H22 | 80.7° | 165.1° |
| S1 | C6 | N5 | C4 | 23.5° | 44.8° |
| S1 | C6 | N5 | C7 | 127.2° | 119.4° |
| S1 | C6 | N5 | H6 | 113.1° | 119.4° |
| S1 | C6 | N5 | HN5 | 96.5° | 135.3° |
| S1 | C6 | C7 | H6 | 114.0° | 121.1° |
| S1 | C6 | C7 | C8 | 160.3° | 60.0° |
| S1 | C6 | C7 | N10 | 43.9° | 60.0° |
| S1 | C6 | C7 | H7 | 75.7° | 180.0° |
| C3 | C2 | H21 | H22 | 116.1° | 120.0° |
| C2 | C3 | C3' | C4 | 178.7° | 180.0° |
| C2 | C3 | C3' | H3'1 | 180.0° | 0.0° |
| C2 | C3 | C3' | H3'2 | 60.0° | 120.0° |
| C2 | C3 | C3' | H3'3 | 60.0° | 119.9° |
| C2 | C3 | C4 | C4' | 178.6° | 179.2° |
| C2 | C3 | C4 | N5 | 1.6° | 0.9° |
| H21 | C2 | C3 | C3' | 36.2° | 81.3° |
| H21 | C2 | C3 | C4 | 145.0° | 98.7° |
| H22 | C2 | C3 | C3' | 83.7° | 38.7° |
| H22 | C2 | C3 | C4 | 95.0° | 141.2° |
| C3 | C3' | H3'1 | H3'2 | 120.0° | 120.0° |
| C3 | C3' | H3'1 | H3'3 | 120.0° | 119.9° |
| C3 | C3' | H3'2 | H3'3 | 120.0° | 120.0° |
| C3' | C3 | C4 | C4' | 0.1° | 0.8° |
| C3' | C3 | C4 | N5 | 179.7° | 179.1° |
| C4 | C3 | C3' | H3'1 | 1.3° | 180.0° |
| C4 | C3 | C3' | H3'2 | 121.3° | 60.0° |
| C4 | C3 | C3' | H3'3 | 118.7° | 60.1° |
| C3 | C4 | C4' | N5 | 179.9° | 180.0° |
| C3 | C4 | C4' | O4A | 1.0° | 5.8° |
| C3 | C4 | C4' | O4B | 178.9° | 174.1° |
| C3 | C4 | N5 | C6 | 1.2° | 14.8° |
| C3 | C4 | N5 | HN5 | 118.8° | 165.2° |
| H3'1 | C3' | H3'2 | H3'3 | 120.0° | 120.0° |
| C4 | C4' | O4A | O4B | 179.9° | 180.0° |
| C4 | C4' | O4B | HO4 | 179.9° | 180.0° |
| C4' | C4 | N5 | C6 | 178.9° | 165.2° |
| C4' | C4 | N5 | HN5 | 61.1° | 14.8° |
| N5 | C4 | C4' | O4A | 179.2° | 174.2° |
| N5 | C4 | C4' | O4B | 0.9° | 5.8° |
| C4 | N5 | C6 | HN5 | 120.0° | 180.0° |
| C4 | N5 | C6 | C7 | 103.7° | 164.1° |
| C4 | N5 | C6 | H6 | 136.6° | 74.7° |
| O4A | C4' | O4B | HO4 | 0.0° | 0.1° |
| N5 | C6 | C7 | H6 | 115.8° | 121.2° |
| N5 | C6 | C7 | C8 | 30.1° | 57.7° |
| N5 | C6 | C7 | N10 | 86.3° | 177.7° |
| N5 | C6 | C7 | H7 | 154.1° | 62.3° |
| HN5 | N5 | C6 | C7 | 136.3° | 15.9° |
| HN5 | N5 | C6 | H6 | 16.6° | 105.3° |
| C6 | C7 | C8 | N10 | 123.4° | 120.0° |
| C6 | C7 | C8 | H7 | 117.1° | 120.0° |
| C6 | C7 | N10 | H7 | 117.2° | 120.0° |
| C6 | C7 | C8 | O9 | 104.1° | 120.0° |
| C6 | C7 | C8 | H8 | 75.9° | 60.0° |
| C6 | C7 | N10 | C11 | 102.6° | 155.0° |
| C6 | C7 | N10 | HN1 | 77.4° | 25.0° |
| H6 | C6 | C7 | C8 | 85.7° | 178.9° |
| H6 | C6 | C7 | N10 | 157.9° | 61.1° |
| H6 | C6 | C7 | H7 | 38.3° | 58.8° |
| C8 | C7 | N10 | H7 | 124.0° | 120.0° |
| C7 | C8 | O9 | H8 | 180.0° | 180.0° |
| C8 | C7 | N10 | C11 | 138.6° | 85.0° |
| C8 | C7 | N10 | HN1 | 41.4° | 95.0° |
| N10 | C7 | C8 | O9 | 19.3° | 0.1° |
| N10 | C7 | C8 | H8 | 160.7° | 180.0° |
| C7 | N10 | C11 | HN1 | 180.0° | 180.0° |
| C7 | N10 | C11 | O12 | 0.7° | 0.0° |
| C7 | N10 | C11 | C13 | 178.0° | 180.0° |
| H7 | C7 | C8 | O9 | 138.8° | 120.0° |
| H7 | C7 | C8 | H8 | 41.2° | 60.0° |
| H7 | C7 | N10 | C11 | 14.6° | 35.0° |
| H7 | C7 | N10 | HN1 | 165.4° | 145.0° |
| N10 | C11 | O12 | C13 | 178.6° | 180.0° |
| N10 | C11 | C13 | C14 | 82.1° | 180.0° |
| N10 | C11 | C13 | H131 | 157.9° | 60.0° |
| N10 | C11 | C13 | H132 | 37.9° | 60.0° |
| HN1 | N10 | C11 | O12 | 179.3° | 180.0° |
| HN1 | N10 | C11 | C13 | 2.0° | 0.0° |
| O12 | C11 | C13 | C14 | 99.2° | 0.0° |
| O12 | C11 | C13 | H131 | 20.8° | 120.0° |
| O12 | C11 | C13 | H132 | 140.8° | 120.0° |
| C11 | C13 | C14 | H131 | 120.0° | 120.0° |
| C11 | C13 | C14 | H132 | 120.0° | 119.9° |
| C11 | C13 | H131 | H132 | 119.7° | 120.0° |
| C11 | C13 | C14 | C15 | 58.4° | 90.0° |
| C11 | C13 | C14 | S19 | 120.3° | 90.3° |
| C14 | C13 | H131 | H132 | 119.7° | 120.1° |
| C13 | C14 | C15 | S19 | 178.7° | 179.7° |
| C13 | C14 | C15 | C16 | 176.7° | 179.9° |
| C13 | C14 | C15 | H15 | 3.3° | 0.0° |
| C13 | C14 | S19 | C17 | 177.3° | 180.0° |
| H131 | C13 | C14 | C15 | 61.6° | 30.0° |
| H131 | C13 | C14 | S19 | 119.7° | 149.7° |
| H132 | C13 | C14 | C15 | 178.4° | 150.1° |
| H132 | C13 | C14 | S19 | 0.3° | 29.6° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 1.7° | 0.0° |
| C14 | C15 | C16 | H16 | 178.3° | 180.0° |
| C15 | C14 | S19 | C17 | 1.6° | 0.3° |
| S19 | C14 | C15 | C16 | 2.1° | 0.2° |
| S19 | C14 | C15 | H15 | 177.9° | 179.7° |
| C14 | S19 | C17 | C16 | 0.6° | 0.3° |
| C14 | S19 | C17 | H17 | 179.4° | 179.9° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | S19 | 0.6° | 0.3° |
| C15 | C16 | C17 | H17 | 179.4° | 179.9° |
| H15 | C15 | C16 | C17 | 178.3° | 180.0° |
| H15 | C15 | C16 | H16 | 1.7° | 0.0° |
| C16 | C17 | S19 | H17 | 180.0° | 179.8° |
| H16 | C16 | C17 | S19 | 179.4° | 179.8° |
| H16 | C16 | C17 | H17 | 0.6° | 0.0° |
