3S2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C4 | sing | 1.53Å | 1.51Å | |
| C4 | C6 | sing | 1.53Å | 1.51Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C4 | H4A | sing | 1.09Å | 1.10Å | |
| C7 | C5 | sing | 1.53Å | 1.52Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C6 | N12 | sing | 1.47Å | 1.46Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C7 | N13 | sing | 1.46Å | 1.45Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H7A | sing | 1.09Å | 1.10Å | |
| O17 | C8 | doub | 1.21Å | 1.22Å | |
| C8 | C10 | sing | 1.51Å | 1.50Å | |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| N15 | C10 | sing | 1.47Å | 1.44Å | |
| C9 | C10 | sing | 1.54Å | 1.50Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| N12 | C1 | sing | 1.47Å | 1.45Å | |
| N12 | HN12 | sing | 1.01Å | 1.00Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.55Å | 1.52Å | |
| C2 | C9 | sing | 1.55Å | 1.52Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | N15 | sing | 1.47Å | 1.45Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| N14 | C9 | sing | 1.46Å | 1.48Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| N13 | C11 | sing | 1.35Å | 1.38Å | |
| C11 | N15 | sing | 1.35Å | 1.38Å | |
| C11 | O18 | doub | 1.22Å | 1.23Å | |
| N13 | HN13 | sing | 0.97Å | 1.00Å | |
| S21 | N14 | sing | 1.66Å | 1.69Å | |
| N14 | HN14 | sing | 0.97Å | 1.00Å | |
| O16 | S21 | doub | 1.42Å | 1.62Å | |
| S21 | O19 | sing | 1.52Å | 1.46Å | |
| O19 | HO19 | sing | 0.97Å | 0.95Å | |
| S21 | O20 | doub | 1.42Å | 1.46Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | C4 | C6 | 111.3° | 109.4° |
| C5 | C4 | H4 | 108.9° | 109.5° |
| C5 | C4 | H4A | 108.9° | 109.4° |
| C4 | C5 | C7 | 110.6° | 109.5° |
| C4 | C5 | H5 | 109.1° | 109.5° |
| C4 | C5 | H5A | 109.1° | 109.5° |
| C6 | C4 | H4 | 108.9° | 109.5° |
| C6 | C4 | H4A | 108.8° | 109.5° |
| C4 | C6 | N12 | 110.0° | 109.5° |
| C4 | C6 | H6 | 109.3° | 109.5° |
| C4 | C6 | H6A | 109.3° | 109.5° |
| H4 | C4 | H4A | 110.0° | 109.5° |
| C7 | C5 | H5 | 109.1° | 109.5° |
| C7 | C5 | H5A | 109.1° | 109.5° |
| C5 | C7 | N13 | 110.8° | 109.5° |
| C5 | C7 | H7 | 109.0° | 109.5° |
| C5 | C7 | H7A | 109.0° | 109.5° |
| H5 | C5 | H5A | 109.9° | 109.5° |
| N12 | C6 | H6 | 109.3° | 109.4° |
| N12 | C6 | H6A | 109.3° | 109.5° |
| C6 | N12 | C1 | 108.2° | 111.0° |
| C6 | N12 | HN12 | 109.9° | 111.0° |
| H6 | C6 | H6A | 109.6° | 109.5° |
| N13 | C7 | H7 | 109.0° | 109.5° |
| N13 | C7 | H7A | 109.0° | 109.5° |
| C7 | N13 | C11 | 119.1° | 120.0° |
| C7 | N13 | HN13 | 120.5° | 120.0° |
| H7 | C7 | H7A | 109.9° | 109.5° |
| O17 | C8 | C10 | 125.7° | 120.0° |
| O17 | C8 | H8 | 117.2° | 120.0° |
| C10 | C8 | H8 | 117.2° | 120.0° |
| C8 | C10 | N15 | 105.8° | 109.9° |
| C8 | C10 | C9 | 107.6° | 109.9° |
| C8 | C10 | H10 | 111.8° | 109.9° |
| N15 | C10 | C9 | 105.6° | 107.4° |
| N15 | C10 | H10 | 113.6° | 109.9° |
| C10 | N15 | C3 | 112.3° | 108.7° |
| C10 | N15 | C11 | 120.8° | 125.6° |
| C9 | C10 | H10 | 111.9° | 109.9° |
| C10 | C9 | C2 | 103.5° | 102.9° |
| C10 | C9 | N14 | 106.6° | 110.7° |
| C10 | C9 | H9 | 116.2° | 110.7° |
| C1 | N12 | HN12 | 109.9° | 111.0° |
| N12 | C1 | H1 | 109.5° | 109.5° |
| N12 | C1 | H1A | 109.4° | 109.4° |
| N12 | C1 | H1B | 109.4° | 109.5° |
| H1 | C1 | H1A | 109.5° | 109.4° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| C3 | C2 | C9 | 104.6° | 101.5° |
| C3 | C2 | H2 | 111.2° | 111.0° |
| C3 | C2 | H2A | 111.1° | 111.0° |
| C2 | C3 | N15 | 103.3° | 104.8° |
| C2 | C3 | H3 | 111.6° | 110.4° |
| C2 | C3 | H3A | 111.6° | 110.4° |
| C9 | C2 | H2 | 111.1° | 111.1° |
| C9 | C2 | H2A | 111.1° | 111.0° |
| C2 | C9 | N14 | 112.9° | 110.7° |
| C2 | C9 | H9 | 110.3° | 110.7° |
| H2 | C2 | H2A | 107.8° | 111.0° |
| N15 | C3 | H3 | 111.6° | 110.5° |
| N15 | C3 | H3A | 111.6° | 110.3° |
| C3 | N15 | C11 | 125.2° | 125.6° |
| H3 | C3 | H3A | 107.3° | 110.4° |
| N14 | C9 | H9 | 107.3° | 110.8° |
| C9 | N14 | S21 | 118.5° | 120.0° |
| C9 | N14 | HN14 | 106.6° | 120.0° |
| N13 | C11 | N15 | 115.1° | 120.0° |
| N13 | C11 | O18 | 123.1° | 120.0° |
| C11 | N13 | HN13 | 120.4° | 120.0° |
| N15 | C11 | O18 | 121.9° | 120.0° |
| S21 | N14 | HN14 | 106.6° | 120.0° |
| N14 | S21 | O16 | 106.6° | 106.5° |
| N14 | S21 | O19 | 108.0° | 107.2° |
| N14 | S21 | O20 | 107.9° | 106.4° |
| O16 | S21 | O19 | 112.3° | 106.4° |
| O16 | S21 | O20 | 104.7° | 123.2° |
| S21 | O19 | HO19 | 109.5° | 114.0° |
| O19 | S21 | O20 | 116.8° | 106.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | C4 | C6 | H4 | 120.0° | 120.0° |
| C5 | C4 | C6 | H4A | 120.0° | 119.9° |
| C5 | C4 | H4 | H4A | 119.2° | 120.0° |
| C4 | C5 | C7 | H5 | 120.0° | 120.0° |
| C4 | C5 | C7 | H5A | 120.0° | 120.0° |
| C4 | C5 | H5 | H5A | 119.6° | 120.0° |
| C5 | C4 | C6 | N12 | 156.2° | 180.0° |
| C5 | C4 | C6 | H6 | 83.8° | 60.0° |
| C5 | C4 | C6 | H6A | 36.2° | 60.0° |
| C4 | C5 | C7 | N13 | 107.5° | 180.0° |
| C4 | C5 | C7 | H7 | 132.5° | 60.0° |
| C4 | C5 | C7 | H7A | 12.5° | 60.0° |
| C6 | C4 | H4 | H4A | 119.2° | 120.0° |
| C6 | C4 | C5 | C7 | 160.0° | 180.0° |
| C6 | C4 | C5 | H5 | 40.0° | 60.0° |
| C6 | C4 | C5 | H5A | 80.1° | 60.0° |
| C4 | C6 | N12 | H6 | 120.0° | 120.0° |
| C4 | C6 | N12 | H6A | 120.0° | 120.0° |
| C4 | C6 | H6 | H6A | 119.8° | 120.0° |
| C4 | C6 | N12 | C1 | 146.8° | 180.0° |
| C4 | C6 | N12 | HN12 | 93.2° | 56.0° |
| H4 | C4 | C5 | C7 | 39.9° | 60.0° |
| H4 | C4 | C5 | H5 | 80.0° | 60.0° |
| H4 | C4 | C5 | H5A | 159.9° | 180.0° |
| H4 | C4 | C6 | N12 | 36.2° | 60.0° |
| H4 | C4 | C6 | H6 | 156.2° | 180.0° |
| H4 | C4 | C6 | H6A | 83.8° | 60.0° |
| H4A | C4 | C5 | C7 | 80.0° | 60.1° |
| H4A | C4 | C5 | H5 | 160.0° | 179.9° |
| H4A | C4 | C5 | H5A | 39.9° | 59.9° |
| H4A | C4 | C6 | N12 | 83.7° | 60.1° |
| H4A | C4 | C6 | H6 | 36.3° | 59.9° |
| H4A | C4 | C6 | H6A | 156.2° | 180.0° |
| C7 | C5 | H5 | H5A | 119.5° | 120.0° |
| C5 | C7 | N13 | H7 | 120.0° | 120.0° |
| C5 | C7 | N13 | H7A | 120.0° | 120.0° |
| C5 | C7 | H7 | H7A | 119.4° | 120.0° |
| C5 | C7 | N13 | C11 | 138.6° | 180.0° |
| C5 | C7 | N13 | HN13 | 41.4° | 0.0° |
| H5 | C5 | C7 | N13 | 12.5° | 60.0° |
| H5 | C5 | C7 | H7 | 107.5° | 180.0° |
| H5 | C5 | C7 | H7A | 132.5° | 60.0° |
| H5A | C5 | C7 | N13 | 132.5° | 60.0° |
| H5A | C5 | C7 | H7 | 12.5° | 60.0° |
| H5A | C5 | C7 | H7A | 107.5° | 180.0° |
| N12 | C6 | H6 | H6A | 119.8° | 120.0° |
| C6 | N12 | C1 | HN12 | 120.0° | 124.0° |
| C6 | N12 | C1 | H1 | 180.0° | 60.0° |
| C6 | N12 | C1 | H1A | 60.0° | 60.0° |
| C6 | N12 | C1 | H1B | 60.0° | 180.0° |
| H6 | C6 | N12 | C1 | 26.8° | 60.0° |
| H6 | C6 | N12 | HN12 | 146.8° | 176.0° |
| H6A | C6 | N12 | C1 | 93.2° | 60.0° |
| H6A | C6 | N12 | HN12 | 26.8° | 64.0° |
| N13 | C7 | H7 | H7A | 119.5° | 120.0° |
| C7 | N13 | C11 | HN13 | 180.0° | 180.0° |
| C7 | N13 | C11 | N15 | 171.8° | 180.0° |
| C7 | N13 | C11 | O18 | 8.8° | 0.0° |
| H7 | C7 | N13 | C11 | 101.4° | 60.0° |
| H7 | C7 | N13 | HN13 | 78.6° | 120.0° |
| H7A | C7 | N13 | C11 | 18.7° | 60.0° |
| H7A | C7 | N13 | HN13 | 161.4° | 120.1° |
| O17 | C8 | C10 | H8 | 180.0° | 179.9° |
| O17 | C8 | C10 | N15 | 48.2° | 126.7° |
| O17 | C8 | C10 | C9 | 64.3° | 115.4° |
| O17 | C8 | C10 | H10 | 172.4° | 5.7° |
| C8 | C10 | N15 | C9 | 113.9° | 119.5° |
| C8 | C10 | N15 | H10 | 123.0° | 121.0° |
| C8 | C10 | C9 | H10 | 123.2° | 121.0° |
| C8 | C10 | C9 | C2 | 87.6° | 97.2° |
| C8 | C10 | N15 | C3 | 106.2° | 120.5° |
| C8 | C10 | C9 | N14 | 31.8° | 21.1° |
| C8 | C10 | C9 | H9 | 151.4° | 144.4° |
| C8 | C10 | N15 | C11 | 59.8° | 59.5° |
| H8 | C8 | C10 | N15 | 131.7° | 53.2° |
| H8 | C8 | C10 | C9 | 115.7° | 64.7° |
| H8 | C8 | C10 | H10 | 7.6° | 174.2° |
| N15 | C10 | C9 | H10 | 124.1° | 119.5° |
| C10 | N15 | C3 | C2 | 12.9° | 24.0° |
| N15 | C10 | C9 | C2 | 25.0° | 22.3° |
| C10 | N15 | C3 | C11 | 165.3° | 179.9° |
| C10 | N15 | C3 | H3 | 132.9° | 142.9° |
| C10 | N15 | C3 | H3A | 107.1° | 94.8° |
| N15 | C10 | C9 | N14 | 144.4° | 140.6° |
| N15 | C10 | C9 | H9 | 96.0° | 96.1° |
| C10 | N15 | C11 | N13 | 178.1° | 179.9° |
| C10 | N15 | C11 | O18 | 2.5° | 0.1° |
| C10 | C9 | C2 | C3 | 32.9° | 35.4° |
| C10 | C9 | C2 | N14 | 114.9° | 118.3° |
| C10 | C9 | C2 | H9 | 125.0° | 118.3° |
| C10 | C9 | C2 | H2 | 152.9° | 153.5° |
| C10 | C9 | C2 | H2A | 87.1° | 82.6° |
| C9 | C10 | N15 | C3 | 7.7° | 1.0° |
| C10 | C9 | N14 | H9 | 125.2° | 123.2° |
| C9 | C10 | N15 | C11 | 173.7° | 179.0° |
| C10 | C9 | N14 | S21 | 171.2° | 150.0° |
| C10 | C9 | N14 | HN14 | 51.2° | 30.0° |
| H10 | C10 | C9 | C2 | 149.2° | 141.8° |
| H10 | C10 | N15 | C3 | 130.8° | 118.5° |
| H10 | C10 | C9 | N14 | 91.5° | 99.9° |
| H10 | C10 | C9 | H9 | 28.1° | 23.4° |
| H10 | C10 | N15 | C11 | 63.3° | 61.5° |
| N12 | C1 | H1 | H1A | 120.0° | 119.9° |
| N12 | C1 | H1 | H1B | 120.0° | 120.0° |
| N12 | C1 | H1A | H1B | 120.0° | 120.0° |
| HN12 | N12 | C1 | H1 | 60.0° | 176.1° |
| HN12 | N12 | C1 | H1A | 180.0° | 64.0° |
| HN12 | N12 | C1 | H1B | 60.0° | 56.0° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| C3 | C2 | C9 | H2 | 120.0° | 118.1° |
| C3 | C2 | C9 | H2A | 120.0° | 118.0° |
| C3 | C2 | H2 | H2A | 122.0° | 123.9° |
| C2 | C3 | N15 | H3 | 120.0° | 118.9° |
| C2 | C3 | N15 | H3A | 120.0° | 118.8° |
| C2 | C3 | H3 | H3A | 122.5° | 122.3° |
| C3 | C2 | C9 | N14 | 147.8° | 153.8° |
| C3 | C2 | C9 | H9 | 92.1° | 82.9° |
| C2 | C3 | N15 | C11 | 152.3° | 155.9° |
| C9 | C2 | H2 | H2A | 122.0° | 123.9° |
| C9 | C2 | C3 | N15 | 28.1° | 36.9° |
| C9 | C2 | C3 | H3 | 148.1° | 155.9° |
| C9 | C2 | C3 | H3A | 91.9° | 81.8° |
| C2 | C9 | N14 | H9 | 121.8° | 123.3° |
| C2 | C9 | N14 | S21 | 58.2° | 96.5° |
| C2 | C9 | N14 | HN14 | 61.8° | 83.5° |
| H2 | C2 | C3 | N15 | 148.1° | 155.0° |
| H2 | C2 | C3 | H3 | 91.9° | 86.0° |
| H2 | C2 | C3 | H3A | 28.1° | 36.3° |
| H2 | C2 | C9 | N14 | 92.2° | 88.1° |
| H2 | C2 | C9 | H9 | 27.9° | 35.2° |
| H2A | C2 | C3 | N15 | 91.9° | 81.1° |
| H2A | C2 | C3 | H3 | 28.1° | 37.9° |
| H2A | C2 | C3 | H3A | 148.1° | 160.2° |
| H2A | C2 | C9 | N14 | 27.8° | 35.8° |
| H2A | C2 | C9 | H9 | 147.9° | 159.1° |
| N15 | C3 | H3 | H3A | 122.6° | 122.3° |
| C3 | N15 | C11 | N13 | 14.0° | 0.1° |
| C3 | N15 | C11 | O18 | 166.6° | 180.0° |
| H3 | C3 | N15 | C11 | 32.4° | 37.1° |
| H3A | C3 | N15 | C11 | 87.7° | 85.3° |
| C9 | N14 | S21 | HN14 | 120.0° | 180.0° |
| C9 | N14 | S21 | O16 | 83.8° | 48.5° |
| C9 | N14 | S21 | O19 | 37.1° | 65.0° |
| C9 | N14 | S21 | O20 | 164.2° | 178.5° |
| H9 | C9 | N14 | S21 | 63.6° | 26.8° |
| H9 | C9 | N14 | HN14 | 176.4° | 153.2° |
| N13 | C11 | N15 | O18 | 179.4° | 180.0° |
| N15 | C11 | N13 | HN13 | 8.1° | 0.0° |
| O18 | C11 | N13 | HN13 | 171.3° | 180.0° |
| N14 | S21 | O16 | O19 | 118.1° | 114.1° |
| N14 | S21 | O16 | O20 | 114.2° | 123.0° |
| N14 | S21 | O19 | O20 | 121.8° | 113.5° |
| N14 | S21 | O19 | HO19 | 121.8° | 180.0° |
| HN14 | N14 | S21 | O16 | 36.2° | 131.4° |
| HN14 | N14 | S21 | O19 | 157.1° | 115.0° |
| HN14 | N14 | S21 | O20 | 75.8° | 1.5° |
| O16 | S21 | O19 | O20 | 120.9° | 132.9° |
| O16 | S21 | O19 | HO19 | 120.9° | 66.4° |
| HO19 | O19 | S21 | O20 | 0.0° | 66.5° |
