CEN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S1 | C2 | sing | 1.80Å | 1.83Å | |
| S1 | C6 | sing | 1.82Å | 1.80Å | |
| C2 | C3 | sing | 1.49Å | 1.54Å | |
| C2 | HC21 | sing | 1.09Å | 1.10Å | |
| C2 | HC22 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.33Å | 1.40Å | |
| C3 | C13 | sing | 1.51Å | 1.51Å | |
| C4 | N5 | sing | 1.40Å | 1.43Å | |
| C4 | C10 | sing | 1.47Å | 1.54Å | |
| N5 | C6 | sing | 1.49Å | 1.47Å | |
| N5 | C8 | sing | 1.33Å | 1.41Å | |
| C6 | C7 | sing | 1.52Å | 1.57Å | |
| C6 | HC6 | sing | 1.09Å | 1.10Å | |
| C7 | C8 | sing | 1.51Å | 1.59Å | |
| C7 | N14 | sing | 1.46Å | 1.47Å | |
| C7 | HC7 | sing | 1.09Å | 1.10Å | |
| C8 | O9 | doub | 1.21Å | 1.22Å | |
| C13 | O3 | sing | 1.45Å | 1.44Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| N14 | C15 | sing | 1.35Å | 1.38Å | |
| N14 | H14 | sing | 0.97Å | 1.00Å | |
| C15 | O16 | doub | 1.21Å | 1.24Å | |
| C15 | C17 | sing | 1.51Å | 1.52Å | |
| C17 | C5 | sing | 1.53Å | 1.54Å | |
| C17 | H171 | sing | 1.09Å | 1.10Å | |
| C17 | H172 | sing | 1.09Å | 1.10Å | |
| C1 | O2 | doub | 1.21Å | 1.21Å | |
| C1 | O3 | sing | 1.34Å | 1.34Å | |
| C1 | C | sing | 1.51Å | 1.53Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| C5 | C9 | sing | 1.53Å | 1.55Å | |
| C5 | HC51 | sing | 1.09Å | 1.10Å | |
| C5 | HC52 | sing | 1.09Å | 1.10Å | |
| C9 | C11 | sing | 1.51Å | 1.53Å | |
| C9 | HC91 | sing | 1.09Å | 1.10Å | |
| C9 | HC92 | sing | 1.09Å | 1.10Å | |
| C11 | O | sing | 1.34Å | 1.23Å | |
| C11 | O1 | doub | 1.21Å | 1.23Å | |
| O | HO | sing | 0.97Å | 0.95Å | |
| C10 | O4 | sing | 1.35Å | 1.25Å | |
| C10 | O5 | doub | 1.21Å | 1.25Å | |
| O4 | HO4 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | S1 | C6 | 98.0° | 99.1° |
| S1 | C2 | C3 | 118.3° | 113.1° |
| S1 | C2 | HC21 | 104.6° | 108.8° |
| S1 | C2 | HC22 | 106.6° | 108.9° |
| S1 | C6 | N5 | 106.0° | 106.6° |
| S1 | C6 | C7 | 117.7° | 116.0° |
| S1 | C6 | HC6 | 102.1° | 113.6° |
| C3 | C2 | HC21 | 104.5° | 109.2° |
| C3 | C2 | HC22 | 106.6° | 108.0° |
| C2 | C3 | C4 | 123.8° | 127.7° |
| C2 | C3 | C13 | 108.9° | 116.2° |
| HC21 | C2 | HC22 | 116.7° | 108.8° |
| C4 | C3 | C13 | 127.2° | 116.1° |
| C3 | C4 | N5 | 116.2° | 119.2° |
| C3 | C4 | C10 | 125.3° | 120.4° |
| C3 | C13 | O3 | 111.5° | 109.5° |
| C3 | C13 | H131 | 108.3° | 109.5° |
| C3 | C13 | H132 | 108.8° | 109.5° |
| N5 | C4 | C10 | 118.4° | 120.4° |
| C4 | N5 | C6 | 127.8° | 127.1° |
| C4 | N5 | C8 | 137.4° | 142.7° |
| C4 | C10 | O4 | 117.6° | 120.0° |
| C4 | C10 | O5 | 117.6° | 120.0° |
| C6 | N5 | C8 | 94.7° | 89.9° |
| N5 | C6 | C7 | 89.8° | 89.0° |
| N5 | C6 | HC6 | 126.1° | 114.6° |
| N5 | C8 | C7 | 91.3° | 95.8° |
| N5 | C8 | O9 | 134.6° | 132.1° |
| C7 | C6 | HC6 | 115.9° | 114.4° |
| C6 | C7 | C8 | 84.3° | 82.2° |
| C6 | C7 | N14 | 105.6° | 114.4° |
| C6 | C7 | HC7 | 127.2° | 114.4° |
| C8 | C7 | N14 | 112.7° | 114.4° |
| C8 | C7 | HC7 | 121.3° | 114.4° |
| C7 | C8 | O9 | 134.1° | 132.1° |
| N14 | C7 | HC7 | 104.5° | 113.5° |
| C7 | N14 | C15 | 119.4° | 120.0° |
| C7 | N14 | H14 | 120.3° | 120.0° |
| O3 | C13 | H131 | 108.4° | 109.5° |
| O3 | C13 | H132 | 108.8° | 109.4° |
| C13 | O3 | C1 | 116.3° | 120.0° |
| H131 | C13 | H132 | 111.0° | 109.4° |
| C15 | N14 | H14 | 120.3° | 120.0° |
| N14 | C15 | O16 | 122.7° | 120.0° |
| N14 | C15 | C17 | 115.7° | 120.0° |
| O16 | C15 | C17 | 121.6° | 120.0° |
| C15 | C17 | C5 | 114.7° | 109.4° |
| C15 | C17 | H171 | 106.6° | 109.5° |
| C15 | C17 | H172 | 107.8° | 109.5° |
| C5 | C17 | H171 | 106.6° | 109.5° |
| C5 | C17 | H172 | 107.8° | 109.5° |
| C17 | C5 | C9 | 114.5° | 109.5° |
| C17 | C5 | HC51 | 106.7° | 109.4° |
| C17 | C5 | HC52 | 107.8° | 109.4° |
| H171 | C17 | H172 | 113.6° | 109.4° |
| O2 | C1 | O3 | 124.1° | 120.0° |
| O2 | C1 | C | 126.4° | 120.0° |
| O3 | C1 | C | 109.5° | 120.0° |
| C1 | C | HC1 | 109.4° | 109.4° |
| C1 | C | HC2 | 109.5° | 109.5° |
| C1 | C | HC3 | 109.5° | 109.5° |
| HC1 | C | HC2 | 109.5° | 109.5° |
| HC1 | C | HC3 | 109.5° | 109.5° |
| HC2 | C | HC3 | 109.4° | 109.5° |
| C9 | C5 | HC51 | 106.7° | 109.5° |
| C9 | C5 | HC52 | 107.8° | 109.5° |
| C5 | C9 | C11 | 116.3° | 109.5° |
| C5 | C9 | HC91 | 105.7° | 109.5° |
| C5 | C9 | HC92 | 107.2° | 109.6° |
| HC51 | C5 | HC52 | 113.5° | 109.5° |
| C11 | C9 | HC91 | 105.7° | 109.4° |
| C11 | C9 | HC92 | 107.2° | 109.4° |
| C9 | C11 | O | 116.8° | 120.0° |
| C9 | C11 | O1 | 118.3° | 120.0° |
| HC91 | C9 | HC92 | 115.0° | 109.5° |
| O | C11 | O1 | 124.9° | 120.0° |
| C11 | O | HO | 109.5° | 120.0° |
| O4 | C10 | O5 | 124.8° | 120.0° |
| C10 | O4 | HO4 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S1 | C2 | C3 | HC21 | 115.8° | 121.4° |
| S1 | C2 | C3 | HC22 | 120.0° | 120.5° |
| S1 | C2 | HC21 | HC22 | 117.5° | 118.5° |
| S1 | C2 | C3 | C4 | 8.0° | 23.0° |
| S1 | C2 | C3 | C13 | 174.5° | 156.7° |
| C2 | S1 | C6 | N5 | 54.2° | 53.1° |
| C2 | S1 | C6 | C7 | 152.5° | 150.3° |
| C2 | S1 | C6 | HC6 | 79.4° | 74.1° |
| C6 | S1 | C2 | C3 | 35.9° | 45.5° |
| C6 | S1 | C2 | HC21 | 151.7° | 167.0° |
| C6 | S1 | C2 | HC22 | 84.1° | 74.6° |
| S1 | C6 | N5 | C4 | 59.8° | 45.1° |
| S1 | C6 | N5 | C7 | 118.9° | 116.9° |
| S1 | C6 | N5 | HC6 | 118.7° | 126.6° |
| S1 | C6 | N5 | C8 | 117.5° | 130.4° |
| S1 | C6 | C7 | HC6 | 121.2° | 135.2° |
| S1 | C6 | C7 | C8 | 106.8° | 120.0° |
| S1 | C6 | C7 | N14 | 5.2° | 6.7° |
| S1 | C6 | C7 | HC7 | 127.8° | 126.7° |
| C3 | C2 | HC21 | HC22 | 117.4° | 117.7° |
| C2 | C3 | C4 | C13 | 177.1° | 179.7° |
| C2 | C3 | C4 | N5 | 3.9° | 1.8° |
| C2 | C3 | C4 | C10 | 179.8° | 178.1° |
| C2 | C3 | C13 | O3 | 88.7° | 4.3° |
| C2 | C3 | C13 | H131 | 152.2° | 124.3° |
| C2 | C3 | C13 | H132 | 31.3° | 115.6° |
| HC21 | C2 | C3 | C4 | 123.8° | 144.4° |
| HC21 | C2 | C3 | C13 | 58.7° | 35.4° |
| HC22 | C2 | C3 | C4 | 112.0° | 97.5° |
| HC22 | C2 | C3 | C13 | 65.5° | 82.8° |
| C3 | C4 | N5 | C10 | 176.2° | 179.9° |
| C3 | C4 | N5 | C6 | 26.2° | 15.6° |
| C3 | C4 | N5 | C8 | 149.8° | 157.0° |
| C4 | C3 | C13 | O3 | 88.8° | 175.9° |
| C4 | C3 | C13 | H131 | 30.4° | 55.9° |
| C4 | C3 | C13 | H132 | 151.2° | 64.1° |
| C3 | C4 | C10 | O4 | 116.8° | 6.1° |
| C3 | C4 | C10 | O5 | 61.2° | 173.9° |
| C13 | C3 | C4 | N5 | 173.2° | 177.9° |
| C13 | C3 | C4 | C10 | 2.7° | 2.2° |
| C3 | C13 | O3 | H131 | 119.1° | 120.0° |
| C3 | C13 | O3 | H132 | 120.0° | 120.0° |
| C3 | C13 | H131 | H132 | 119.4° | 120.0° |
| C3 | C13 | O3 | C1 | 179.4° | 175.0° |
| C4 | N5 | C6 | C8 | 177.3° | 175.5° |
| C4 | N5 | C6 | C7 | 178.6° | 162.0° |
| C4 | N5 | C6 | HC6 | 58.9° | 81.5° |
| C4 | N5 | C8 | C7 | 178.2° | 160.5° |
| C4 | N5 | C8 | O9 | 1.5° | 19.6° |
| N5 | C4 | C10 | O4 | 58.9° | 173.9° |
| N5 | C4 | C10 | O5 | 123.1° | 6.0° |
| C10 | C4 | N5 | C6 | 150.0° | 164.4° |
| C10 | C4 | N5 | C8 | 34.0° | 23.1° |
| C4 | C10 | O4 | O5 | 177.8° | 179.9° |
| C4 | C10 | O4 | HO4 | 177.8° | 175.0° |
| N5 | C6 | C7 | HC6 | 130.8° | 116.7° |
| C6 | N5 | C8 | C7 | 1.3° | 13.6° |
| N5 | C6 | C7 | N14 | 113.2° | 101.4° |
| N5 | C6 | C7 | HC7 | 124.2° | 125.2° |
| C6 | N5 | C8 | O9 | 178.3° | 166.4° |
| C8 | N5 | C6 | HC6 | 123.8° | 103.0° |
| N5 | C8 | C7 | O9 | 179.6° | 180.0° |
| N5 | C8 | C7 | N14 | 105.8° | 99.8° |
| N5 | C8 | C7 | HC7 | 129.3° | 126.8° |
| C6 | C7 | C8 | N14 | 104.6° | 113.3° |
| C6 | C7 | C8 | HC7 | 130.5° | 113.3° |
| C6 | C7 | N14 | HC7 | 136.1° | 133.8° |
| C6 | C7 | C8 | O9 | 178.4° | 166.5° |
| C6 | C7 | N14 | C15 | 124.6° | 155.0° |
| C6 | C7 | N14 | H14 | 55.4° | 25.0° |
| HC6 | C6 | C7 | C8 | 132.0° | 104.7° |
| HC6 | C6 | C7 | N14 | 116.1° | 141.9° |
| HC6 | C6 | C7 | HC7 | 6.6° | 8.6° |
| C8 | C7 | N14 | HC7 | 133.6° | 133.8° |
| C8 | C7 | N14 | C15 | 145.1° | 112.5° |
| C8 | C7 | N14 | H14 | 34.9° | 67.5° |
| N14 | C7 | C8 | O9 | 73.8° | 80.2° |
| C7 | N14 | C15 | H14 | 180.0° | 180.0° |
| C7 | N14 | C15 | O16 | 1.1° | 0.0° |
| C7 | N14 | C15 | C17 | 179.7° | 180.0° |
| HC7 | C7 | C8 | O9 | 51.1° | 53.2° |
| HC7 | C7 | N14 | C15 | 11.5° | 21.2° |
| HC7 | C7 | N14 | H14 | 168.5° | 158.7° |
| O3 | C13 | H131 | H132 | 119.5° | 119.9° |
| C13 | O3 | C1 | O2 | 83.8° | 5.0° |
| C13 | O3 | C1 | C | 96.8° | 175.0° |
| H131 | C13 | O3 | C1 | 60.3° | 55.0° |
| H132 | C13 | O3 | C1 | 60.6° | 65.0° |
| N14 | C15 | O16 | C17 | 178.5° | 180.0° |
| N14 | C15 | C17 | C5 | 90.8° | 180.0° |
| N14 | C15 | C17 | H171 | 26.9° | 60.0° |
| N14 | C15 | C17 | H172 | 149.2° | 60.0° |
| H14 | N14 | C15 | O16 | 178.9° | 180.0° |
| H14 | N14 | C15 | C17 | 0.3° | 0.0° |
| O16 | C15 | C17 | C5 | 90.7° | 0.1° |
| O16 | C15 | C17 | H171 | 151.6° | 120.0° |
| O16 | C15 | C17 | H172 | 29.4° | 120.0° |
| C15 | C17 | C5 | H171 | 117.7° | 120.0° |
| C15 | C17 | C5 | H172 | 120.0° | 120.1° |
| C15 | C17 | H171 | H172 | 118.5° | 120.0° |
| C15 | C17 | C5 | C9 | 179.4° | 180.0° |
| C15 | C17 | C5 | HC51 | 62.8° | 60.0° |
| C15 | C17 | C5 | HC52 | 59.4° | 60.0° |
| C5 | C17 | H171 | H172 | 118.5° | 120.0° |
| C17 | C5 | C9 | HC51 | 117.8° | 119.9° |
| C17 | C5 | C9 | HC52 | 120.0° | 120.0° |
| C17 | C5 | HC51 | HC52 | 118.6° | 120.0° |
| C17 | C5 | C9 | C11 | 61.4° | 180.0° |
| C17 | C5 | C9 | HC91 | 55.5° | 60.1° |
| C17 | C5 | C9 | HC92 | 178.7° | 60.0° |
| H171 | C17 | C5 | C9 | 61.7° | 60.0° |
| H171 | C17 | C5 | HC51 | 179.5° | 180.0° |
| H171 | C17 | C5 | HC52 | 58.3° | 60.0° |
| H172 | C17 | C5 | C9 | 60.6° | 59.9° |
| H172 | C17 | C5 | HC51 | 57.2° | 60.0° |
| H172 | C17 | C5 | HC52 | 179.4° | 179.9° |
| O2 | C1 | O3 | C | 179.4° | 180.0° |
| O2 | C1 | C | HC1 | 125.6° | 85.1° |
| O2 | C1 | C | HC2 | 5.5° | 155.0° |
| O2 | C1 | C | HC3 | 114.4° | 35.0° |
| O3 | C1 | C | HC1 | 55.0° | 95.0° |
| O3 | C1 | C | HC2 | 175.1° | 25.0° |
| O3 | C1 | C | HC3 | 65.0° | 145.0° |
| C1 | C | HC1 | HC2 | 120.0° | 120.0° |
| C1 | C | HC1 | HC3 | 120.0° | 120.1° |
| C1 | C | HC2 | HC3 | 120.0° | 120.0° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.0° |
| C9 | C5 | HC51 | HC52 | 118.6° | 120.1° |
| C5 | C9 | C11 | HC91 | 116.9° | 120.0° |
| C5 | C9 | C11 | HC92 | 120.0° | 120.1° |
| C5 | C9 | HC91 | HC92 | 118.1° | 120.1° |
| C5 | C9 | C11 | O | 179.7° | 179.9° |
| C5 | C9 | C11 | O1 | 0.6° | 0.0° |
| HC51 | C5 | C9 | C11 | 179.1° | 60.1° |
| HC51 | C5 | C9 | HC91 | 62.3° | 180.0° |
| HC51 | C5 | C9 | HC92 | 60.9° | 60.0° |
| HC52 | C5 | C9 | C11 | 58.7° | 60.0° |
| HC52 | C5 | C9 | HC91 | 175.5° | 59.9° |
| HC52 | C5 | C9 | HC92 | 61.3° | 180.0° |
| C11 | C9 | HC91 | HC92 | 118.1° | 119.9° |
| C9 | C11 | O | O1 | 179.7° | 180.0° |
| C9 | C11 | O | HO | 179.7° | 180.0° |
| HC91 | C9 | C11 | O | 62.8° | 59.9° |
| HC91 | C9 | C11 | O1 | 117.5° | 120.0° |
| HC92 | C9 | C11 | O | 60.3° | 60.0° |
| HC92 | C9 | C11 | O1 | 119.3° | 120.1° |
| O1 | C11 | O | HO | 0.0° | 0.1° |
| O5 | C10 | O4 | HO4 | 0.0° | 5.1° |
