CE3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | C1 | sing | 1.53Å | 1.55Å | |
| C | S | sing | 1.82Å | 1.79Å | |
| C | N | sing | 1.50Å | 1.44Å | |
| C | HC | sing | 1.09Å | 1.10Å | |
| C1 | C5 | sing | 1.52Å | 1.52Å | |
| C1 | N1 | sing | 1.47Å | 1.46Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| S | C2 | sing | 1.82Å | 1.81Å | |
| C2 | C3 | sing | 1.49Å | 1.54Å | |
| C2 | H21 | sing | 1.09Å | 1.10Å | |
| C2 | H22 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | doub | 1.32Å | 1.43Å | |
| C3 | C9 | sing | 1.51Å | 1.53Å | |
| C4 | N | sing | 1.41Å | 1.47Å | |
| C4 | C12 | sing | 1.47Å | 1.42Å | |
| N | C5 | sing | 1.34Å | 1.33Å | |
| C5 | O | doub | 1.21Å | 1.23Å | |
| N1 | C6 | sing | 1.35Å | 1.34Å | |
| N1 | HN1 | sing | 0.97Å | 1.00Å | |
| C6 | O2 | doub | 1.22Å | 1.23Å | |
| C6 | C7 | sing | 1.48Å | 1.53Å | |
| C7 | N2 | doub | 1.30Å | 1.37Å | |
| C7 | C14 | sing | 1.48Å | 1.53Å | |
| N2 | O1 | sing | 1.42Å | 1.25Å | |
| O1 | C8 | sing | 1.43Å | 1.42Å | |
| C8 | H81 | sing | 1.09Å | 1.10Å | |
| C8 | H82 | sing | 1.09Å | 1.10Å | |
| C8 | H83 | sing | 1.09Å | 1.10Å | |
| C14 | N3 | sing | 1.33Å | 1.41Å | Aromatic |
| C14 | C13 | doub | 1.35Å | 1.38Å | Aromatic |
| N3 | C15 | doub | 1.30Å | 1.40Å | Aromatic |
| C15 | N4 | sing | 1.39Å | 1.45Å | |
| C15 | S1 | sing | 1.76Å | 1.78Å | Aromatic |
| N4 | H41 | sing | 0.97Å | 1.00Å | |
| N4 | H42 | sing | 0.97Å | 1.00Å | |
| S1 | C13 | sing | 1.76Å | 1.79Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | O3 | sing | 1.45Å | 1.42Å | |
| C9 | H91 | sing | 1.09Å | 1.10Å | |
| C9 | H92 | sing | 1.09Å | 1.10Å | |
| O3 | C10 | sing | 1.34Å | 1.38Å | |
| C10 | O4 | doub | 1.21Å | 1.23Å | |
| C10 | C11 | sing | 1.51Å | 1.52Å | |
| C11 | H111 | sing | 1.09Å | 1.10Å | |
| C11 | H112 | sing | 1.09Å | 1.10Å | |
| C11 | H113 | sing | 1.09Å | 1.10Å | |
| C12 | O5 | doub | 1.22Å | 1.25Å | |
| C12 | O6 | sing | 1.35Å | 1.25Å | |
| O6 | HO6 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | S | 123.2° | 115.4° |
| C1 | C | N | 88.6° | 85.5° |
| C1 | C | HC | 112.7° | 115.5° |
| C | C1 | C5 | 82.6° | 86.8° |
| C | C1 | N1 | 113.4° | 113.6° |
| C | C1 | H1 | 113.7° | 113.7° |
| S | C | N | 106.5° | 105.6° |
| S | C | HC | 109.5° | 114.5° |
| C | S | C2 | 96.4° | 100.7° |
| N | C | HC | 114.6° | 116.8° |
| C | N | C4 | 129.3° | 126.3° |
| C | N | C5 | 94.1° | 94.7° |
| C5 | C1 | N1 | 113.2° | 113.6° |
| C5 | C1 | H1 | 114.3° | 113.7° |
| C1 | C5 | N | 94.5° | 91.3° |
| C1 | C5 | O | 130.4° | 134.4° |
| N1 | C1 | H1 | 115.4° | 112.9° |
| C1 | N1 | C6 | 125.1° | 120.0° |
| C1 | N1 | HN1 | 117.4° | 120.0° |
| S | C2 | C3 | 114.5° | 112.2° |
| S | C2 | H21 | 108.2° | 108.9° |
| S | C2 | H22 | 108.2° | 109.0° |
| C3 | C2 | H21 | 108.2° | 108.9° |
| C3 | C2 | H22 | 108.2° | 108.9° |
| C2 | C3 | C4 | 120.5° | 128.4° |
| C2 | C3 | C9 | 117.7° | 115.8° |
| H21 | C2 | H22 | 109.5° | 108.8° |
| C4 | C3 | C9 | 121.8° | 115.8° |
| C3 | C4 | N | 117.1° | 120.0° |
| C3 | C4 | C12 | 123.2° | 120.1° |
| C3 | C9 | O3 | 113.4° | 109.5° |
| C3 | C9 | H91 | 108.5° | 109.5° |
| C3 | C9 | H92 | 108.5° | 109.4° |
| N | C4 | C12 | 119.7° | 119.9° |
| C4 | N | C5 | 136.4° | 138.4° |
| C4 | C12 | O5 | 119.2° | 120.0° |
| C4 | C12 | O6 | 121.3° | 120.0° |
| N | C5 | O | 134.7° | 134.3° |
| C6 | N1 | HN1 | 117.4° | 120.0° |
| N1 | C6 | O2 | 120.7° | 120.0° |
| N1 | C6 | C7 | 120.9° | 120.0° |
| O2 | C6 | C7 | 118.4° | 119.9° |
| C6 | C7 | N2 | 121.0° | 120.0° |
| C6 | C7 | C14 | 119.6° | 120.0° |
| N2 | C7 | C14 | 119.4° | 120.0° |
| C7 | N2 | O1 | 122.8° | 120.0° |
| C7 | C14 | N3 | 123.9° | 122.4° |
| C7 | C14 | C13 | 124.4° | 122.4° |
| N2 | O1 | C8 | 111.3° | 114.0° |
| O1 | C8 | H81 | 109.5° | 109.4° |
| O1 | C8 | H82 | 109.5° | 109.5° |
| O1 | C8 | H83 | 109.5° | 109.5° |
| H81 | C8 | H82 | 109.4° | 109.5° |
| H81 | C8 | H83 | 109.5° | 109.5° |
| H82 | C8 | H83 | 109.5° | 109.5° |
| N3 | C14 | C13 | 111.7° | 115.1° |
| C14 | N3 | C15 | 113.5° | 116.9° |
| C14 | C13 | S1 | 114.0° | 108.3° |
| C14 | C13 | H13 | 123.0° | 125.8° |
| N3 | C15 | N4 | 123.7° | 125.3° |
| N3 | C15 | S1 | 112.7° | 109.5° |
| N4 | C15 | S1 | 123.4° | 125.2° |
| C15 | N4 | H41 | 109.5° | 120.0° |
| C15 | N4 | H42 | 109.5° | 120.0° |
| C15 | S1 | C13 | 88.0° | 90.1° |
| H41 | N4 | H42 | 109.5° | 120.0° |
| S1 | C13 | H13 | 123.0° | 125.9° |
| O3 | C9 | H91 | 108.5° | 109.6° |
| O3 | C9 | H92 | 108.5° | 109.5° |
| C9 | O3 | C10 | 113.3° | 117.0° |
| H91 | C9 | H92 | 109.5° | 109.5° |
| O3 | C10 | O4 | 126.3° | 120.0° |
| O3 | C10 | C11 | 114.9° | 120.0° |
| O4 | C10 | C11 | 118.8° | 120.1° |
| C10 | C11 | H111 | 109.5° | 109.5° |
| C10 | C11 | H112 | 109.5° | 109.5° |
| C10 | C11 | H113 | 109.4° | 109.4° |
| H111 | C11 | H112 | 109.5° | 109.5° |
| H111 | C11 | H113 | 109.5° | 109.5° |
| H112 | C11 | H113 | 109.5° | 109.4° |
| O5 | C12 | O6 | 119.2° | 120.0° |
| C12 | O6 | HO6 | 109.5° | 117.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | S | N | 99.3° | 92.5° |
| C1 | C | S | HC | 136.2° | 137.7° |
| C1 | C | N | HC | 114.5° | 116.4° |
| C | C1 | C5 | N1 | 112.4° | 114.5° |
| C | C1 | C5 | H1 | 112.8° | 114.5° |
| C | C1 | N1 | H1 | 133.7° | 131.5° |
| C1 | C | S | C2 | 157.5° | 145.3° |
| C1 | C | N | C4 | 172.7° | 162.9° |
| C1 | C | N | C5 | 3.1° | 10.0° |
| C | C1 | C5 | O | 170.4° | 170.2° |
| C | C1 | N1 | C6 | 162.0° | 155.0° |
| C | C1 | N1 | HN1 | 18.0° | 24.9° |
| S | C | N | HC | 121.2° | 128.5° |
| S | C | C1 | C5 | 111.5° | 114.0° |
| S | C | C1 | N1 | 0.6° | 0.5° |
| S | C | C1 | H1 | 135.1° | 131.6° |
| C | S | C2 | C3 | 56.1° | 42.7° |
| C | S | C2 | H21 | 64.6° | 77.9° |
| C | S | C2 | H22 | 176.9° | 163.5° |
| S | C | N | C4 | 48.4° | 47.8° |
| S | C | N | C5 | 127.4° | 125.1° |
| N | C | C1 | N1 | 109.5° | 105.6° |
| N | C | C1 | H1 | 116.1° | 123.3° |
| N | C | S | C2 | 58.1° | 52.8° |
| C | N | C4 | C3 | 18.6° | 19.6° |
| C | N | C4 | C5 | 173.9° | 169.3° |
| C | N | C4 | C12 | 160.9° | 160.5° |
| C | N | C5 | O | 169.7° | 170.0° |
| HC | C | C1 | C5 | 113.5° | 108.8° |
| HC | C | C1 | N1 | 134.4° | 136.8° |
| HC | C | C1 | H1 | 0.1° | 5.7° |
| HC | C | S | C2 | 66.3° | 77.0° |
| HC | C | N | C4 | 72.8° | 80.7° |
| HC | C | N | C5 | 111.4° | 106.4° |
| C5 | C1 | N1 | H1 | 134.4° | 131.3° |
| C1 | C5 | N | C4 | 172.1° | 161.4° |
| C1 | C5 | N | O | 172.9° | 180.0° |
| C5 | C1 | N1 | C6 | 70.1° | 107.8° |
| C5 | C1 | N1 | HN1 | 109.9° | 72.3° |
| N1 | C1 | C5 | N | 109.4° | 104.7° |
| N1 | C1 | C5 | O | 77.2° | 75.4° |
| C1 | N1 | C6 | HN1 | 180.0° | 180.0° |
| C1 | N1 | C6 | O2 | 178.9° | 5.2° |
| C1 | N1 | C6 | C7 | 1.2° | 174.8° |
| H1 | C1 | C5 | N | 115.7° | 124.3° |
| H1 | C1 | C5 | O | 57.6° | 55.6° |
| H1 | C1 | N1 | C6 | 64.3° | 23.6° |
| H1 | C1 | N1 | HN1 | 115.7° | 156.4° |
| S | C2 | C3 | H21 | 120.7° | 120.7° |
| S | C2 | C3 | H22 | 120.7° | 120.8° |
| S | C2 | H21 | H22 | 117.7° | 118.7° |
| S | C2 | C3 | C4 | 34.7° | 20.0° |
| S | C2 | C3 | C9 | 146.3° | 160.0° |
| C3 | C2 | H21 | H22 | 117.7° | 118.6° |
| C2 | C3 | C4 | C9 | 178.9° | 180.0° |
| C2 | C3 | C4 | N | 9.1° | 2.5° |
| C2 | C3 | C4 | C12 | 170.4° | 177.6° |
| C2 | C3 | C9 | O3 | 1.9° | 3.9° |
| C2 | C3 | C9 | H91 | 122.5° | 116.2° |
| C2 | C3 | C9 | H92 | 118.6° | 123.9° |
| H21 | C2 | C3 | C4 | 86.0° | 100.7° |
| H21 | C2 | C3 | C9 | 92.9° | 79.3° |
| H22 | C2 | C3 | C4 | 155.5° | 140.7° |
| H22 | C2 | C3 | C9 | 25.6° | 39.2° |
| C3 | C4 | N | C12 | 179.5° | 179.9° |
| C3 | C4 | N | C5 | 155.2° | 149.7° |
| C4 | C3 | C9 | O3 | 179.1° | 176.1° |
| C4 | C3 | C9 | H91 | 58.6° | 63.8° |
| C4 | C3 | C9 | H92 | 60.3° | 56.2° |
| C3 | C4 | C12 | O5 | 175.5° | 173.7° |
| C3 | C4 | C12 | O6 | 2.2° | 6.2° |
| C9 | C3 | C4 | N | 172.0° | 177.5° |
| C9 | C3 | C4 | C12 | 8.5° | 2.5° |
| C3 | C9 | O3 | H91 | 120.6° | 120.0° |
| C3 | C9 | O3 | H92 | 120.6° | 119.9° |
| C3 | C9 | H91 | H92 | 118.2° | 119.9° |
| C3 | C9 | O3 | C10 | 81.8° | 175.0° |
| C4 | N | C5 | O | 15.0° | 18.6° |
| N | C4 | C12 | O5 | 4.0° | 6.3° |
| N | C4 | C12 | O6 | 177.3° | 173.7° |
| C12 | C4 | N | C5 | 25.2° | 30.2° |
| C4 | C12 | O5 | O6 | 173.4° | 180.0° |
| C4 | C12 | O6 | HO6 | 173.2° | 175.0° |
| N1 | C6 | O2 | C7 | 179.9° | 180.0° |
| N1 | C6 | C7 | N2 | 71.4° | 174.7° |
| N1 | C6 | C7 | C14 | 109.2° | 5.3° |
| HN1 | N1 | C6 | O2 | 1.1° | 174.9° |
| HN1 | N1 | C6 | C7 | 178.7° | 5.2° |
| O2 | C6 | C7 | N2 | 108.4° | 5.3° |
| O2 | C6 | C7 | C14 | 70.9° | 174.7° |
| C6 | C7 | N2 | C14 | 179.4° | 180.0° |
| C6 | C7 | N2 | O1 | 1.3° | 5.0° |
| C6 | C7 | C14 | N3 | 174.7° | 5.3° |
| C6 | C7 | C14 | C13 | 4.6° | 175.1° |
| C7 | N2 | O1 | C8 | 83.8° | 180.0° |
| N2 | C7 | C14 | N3 | 4.7° | 174.7° |
| N2 | C7 | C14 | C13 | 176.0° | 4.9° |
| C14 | C7 | N2 | O1 | 178.1° | 174.9° |
| C7 | C14 | N3 | C13 | 179.4° | 179.7° |
| C7 | C14 | N3 | C15 | 178.5° | 180.0° |
| C7 | C14 | C13 | S1 | 178.2° | 179.9° |
| C7 | C14 | C13 | H13 | 1.8° | 0.0° |
| N2 | O1 | C8 | H81 | 180.0° | 60.0° |
| N2 | O1 | C8 | H82 | 60.0° | 180.0° |
| N2 | O1 | C8 | H83 | 60.0° | 60.0° |
| O1 | C8 | H81 | H82 | 120.0° | 120.0° |
| O1 | C8 | H81 | H83 | 120.0° | 120.0° |
| O1 | C8 | H82 | H83 | 120.0° | 120.0° |
| H81 | C8 | H82 | H83 | 120.0° | 120.1° |
| C14 | N3 | C15 | N4 | 175.8° | 180.0° |
| C14 | N3 | C15 | S1 | 0.2° | 0.0° |
| N3 | C14 | C13 | S1 | 1.2° | 0.5° |
| N3 | C14 | C13 | H13 | 178.8° | 179.7° |
| C13 | C14 | N3 | C15 | 0.8° | 0.3° |
| C14 | C13 | S1 | C15 | 0.9° | 0.4° |
| C14 | C13 | S1 | H13 | 180.0° | 179.9° |
| N3 | C15 | N4 | S1 | 175.5° | 180.0° |
| N3 | C15 | N4 | H41 | 0.0° | 0.0° |
| N3 | C15 | N4 | H42 | 120.0° | 180.0° |
| N3 | C15 | S1 | C13 | 0.4° | 0.2° |
| C15 | N4 | H41 | H42 | 120.0° | 180.0° |
| N4 | C15 | S1 | C13 | 176.4° | 179.8° |
| S1 | C15 | N4 | H41 | 175.5° | 180.0° |
| S1 | C15 | N4 | H42 | 64.5° | 0.0° |
| C15 | S1 | C13 | H13 | 179.1° | 179.8° |
| O3 | C9 | H91 | H92 | 118.2° | 120.0° |
| C9 | O3 | C10 | O4 | 0.3° | 5.1° |
| C9 | O3 | C10 | C11 | 179.6° | 174.9° |
| H91 | C9 | O3 | C10 | 157.6° | 64.9° |
| H92 | C9 | O3 | C10 | 38.8° | 55.1° |
| O3 | C10 | O4 | C11 | 179.9° | 180.0° |
| O3 | C10 | C11 | H111 | 179.9° | 5.0° |
| O3 | C10 | C11 | H112 | 60.1° | 125.0° |
| O3 | C10 | C11 | H113 | 59.9° | 115.0° |
| O4 | C10 | C11 | H111 | 0.0° | 175.0° |
| O4 | C10 | C11 | H112 | 120.0° | 55.0° |
| O4 | C10 | C11 | H113 | 120.0° | 65.0° |
| C10 | C11 | H111 | H112 | 120.0° | 120.0° |
| C10 | C11 | H111 | H113 | 120.0° | 120.0° |
| C10 | C11 | H112 | H113 | 120.0° | 119.9° |
| H111 | C11 | H112 | H113 | 120.0° | 120.0° |
| O5 | C12 | O6 | HO6 | 0.0° | 5.0° |
