S1M
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C5 | doub | 1.21Å | 1.24Å | |
| C9 | O4 | sing | 1.45Å | 1.45Å | |
| C7 | C8 | sing | 1.51Å | 1.50Å | |
| C7 | C6 | sing | 1.53Å | 1.53Å | |
| C5 | C6 | sing | 1.50Å | 1.51Å | |
| C5 | N2 | sing | 1.33Å | 1.32Å | |
| O3 | C8 | doub | 1.21Å | 1.20Å | |
| C8 | O4 | sing | 1.34Å | 1.34Å | |
| C6 | N1 | sing | 1.47Å | 1.47Å | |
| N2 | C4 | sing | 1.46Å | 1.46Å | |
| C4 | C3 | sing | 1.53Å | 1.52Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| N1 | C2 | sing | 1.35Å | 1.35Å | |
| C1 | C2 | sing | 1.51Å | 1.50Å | |
| C2 | O1 | doub | 1.21Å | 1.23Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C7 | H4 | sing | 1.09Å | 1.10Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.09Å | 1.10Å | |
| C9 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C5 | C6 | 121.1° | 118.5° |
| O2 | C5 | N2 | 123.0° | 118.5° |
| C9 | O4 | C8 | 117.1° | 117.0° |
| O4 | C9 | H11 | 109.5° | 109.5° |
| O4 | C9 | H12 | 109.5° | 109.4° |
| O4 | C9 | H13 | 109.5° | 109.5° |
| C8 | C7 | C6 | 112.9° | 109.5° |
| C7 | C8 | O3 | 124.7° | 120.0° |
| C7 | C8 | O4 | 112.2° | 120.0° |
| C8 | C7 | H4 | 108.6° | 109.5° |
| C8 | C7 | H5 | 108.6° | 109.4° |
| C7 | C6 | C5 | 113.0° | 109.6° |
| C7 | C6 | N1 | 115.3° | 109.5° |
| C7 | C6 | H3 | 106.8° | 109.7° |
| C6 | C7 | H4 | 108.6° | 109.5° |
| C6 | C7 | H5 | 108.6° | 109.5° |
| C6 | C5 | N2 | 115.9° | 123.1° |
| C5 | C6 | N1 | 106.7° | 108.9° |
| C5 | C6 | H3 | 107.1° | 109.6° |
| C5 | N2 | C4 | 127.2° | 124.6° |
| C5 | N2 | H14 | 116.4° | 117.7° |
| O3 | C8 | O4 | 123.1° | 120.0° |
| C6 | N1 | C3 | 109.6° | 117.3° |
| C6 | N1 | C2 | 133.5° | 121.4° |
| N1 | C6 | H3 | 107.6° | 109.5° |
| N2 | C4 | C3 | 112.3° | 110.8° |
| N2 | C4 | H1 | 108.8° | 109.2° |
| N2 | C4 | H2 | 108.8° | 109.2° |
| C4 | N2 | H14 | 116.4° | 117.6° |
| C4 | C3 | N1 | 109.9° | 108.2° |
| C3 | C4 | H1 | 108.7° | 109.2° |
| C3 | C4 | H2 | 108.8° | 109.2° |
| C4 | C3 | H9 | 109.4° | 109.7° |
| C4 | C3 | H10 | 109.4° | 109.7° |
| C3 | N1 | C2 | 116.6° | 121.3° |
| N1 | C3 | H9 | 109.4° | 109.7° |
| N1 | C3 | H10 | 109.4° | 109.7° |
| N1 | C2 | C1 | 120.0° | 120.0° |
| N1 | C2 | O1 | 120.8° | 120.0° |
| C1 | C2 | O1 | 119.1° | 120.0° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C2 | C1 | H8 | 109.5° | 109.5° |
| H1 | C4 | H2 | 109.4° | 109.2° |
| H4 | C7 | H5 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.4° |
| H9 | C3 | H10 | 109.5° | 109.8° |
| H11 | C9 | H12 | 109.4° | 109.5° |
| H11 | C9 | H13 | 109.5° | 109.5° |
| H12 | C9 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C5 | C6 | C7 | 18.0° | 72.9° |
| O2 | C5 | C6 | N2 | 178.5° | 179.5° |
| O2 | C5 | C6 | N1 | 145.7° | 167.3° |
| O2 | C5 | N2 | C4 | 174.9° | 175.3° |
| O2 | C5 | C6 | H3 | 99.4° | 47.5° |
| O2 | C5 | N2 | H14 | 5.1° | 3.8° |
| C9 | O4 | C8 | C7 | 50.6° | 180.0° |
| C9 | O4 | C8 | O3 | 129.7° | 0.0° |
| O4 | C9 | H11 | H12 | 120.0° | 120.0° |
| O4 | C9 | H11 | H13 | 120.0° | 120.0° |
| O4 | C9 | H12 | H13 | 120.0° | 120.0° |
| C8 | C7 | C6 | H4 | 120.5° | 120.0° |
| C8 | C7 | C6 | H5 | 120.5° | 120.0° |
| C8 | C7 | C6 | C5 | 162.4° | 175.0° |
| C7 | C8 | O3 | O4 | 179.7° | 180.0° |
| C8 | C7 | C6 | N1 | 74.6° | 65.6° |
| C8 | C7 | C6 | H3 | 44.8° | 54.7° |
| C8 | C7 | H4 | H5 | 118.4° | 120.0° |
| C7 | C6 | C5 | N1 | 127.7° | 119.8° |
| C7 | C6 | C5 | H3 | 117.4° | 120.4° |
| C7 | C6 | C5 | N2 | 160.5° | 106.6° |
| C6 | C7 | C8 | O3 | 45.5° | 0.0° |
| C6 | C7 | C8 | O4 | 134.2° | 180.0° |
| C7 | C6 | N1 | H3 | 119.0° | 120.3° |
| C7 | C6 | N1 | C3 | 165.5° | 77.1° |
| C7 | C6 | N1 | C2 | 21.3° | 103.2° |
| C6 | C7 | H4 | H5 | 118.5° | 120.0° |
| C5 | C6 | N1 | H3 | 114.6° | 119.8° |
| C6 | C5 | N2 | C4 | 6.6° | 5.2° |
| C5 | C6 | N1 | C3 | 68.2° | 42.7° |
| C5 | C6 | N1 | C2 | 105.0° | 137.0° |
| C5 | C6 | C7 | H4 | 41.9° | 65.0° |
| C5 | C6 | C7 | H5 | 77.1° | 55.0° |
| C6 | C5 | N2 | H14 | 173.4° | 175.7° |
| N2 | C5 | C6 | N1 | 32.8° | 13.2° |
| C5 | N2 | C4 | H14 | 180.0° | 179.1° |
| C5 | N2 | C4 | C3 | 12.6° | 22.5° |
| C5 | N2 | C4 | H1 | 107.8° | 142.8° |
| C5 | N2 | C4 | H2 | 133.0° | 97.8° |
| N2 | C5 | C6 | H3 | 82.1° | 133.0° |
| O3 | C8 | C7 | H4 | 75.0° | 120.0° |
| O3 | C8 | C7 | H5 | 166.0° | 120.0° |
| O4 | C8 | C7 | H4 | 105.3° | 60.0° |
| O4 | C8 | C7 | H5 | 13.7° | 60.0° |
| C8 | O4 | C9 | H11 | 180.0° | 59.9° |
| C8 | O4 | C9 | H12 | 60.0° | 60.0° |
| C8 | O4 | C9 | H13 | 60.0° | 180.0° |
| C6 | N1 | C3 | C4 | 63.0° | 61.2° |
| C6 | N1 | C3 | C2 | 174.5° | 179.7° |
| C6 | N1 | C2 | C1 | 21.2° | 175.4° |
| C6 | N1 | C2 | O1 | 162.7° | 4.6° |
| N1 | C6 | C7 | H4 | 164.9° | 54.4° |
| N1 | C6 | C7 | H5 | 45.9° | 174.4° |
| C6 | N1 | C3 | H9 | 57.1° | 58.5° |
| C6 | N1 | C3 | H10 | 177.0° | 179.1° |
| N2 | C4 | C3 | H1 | 120.4° | 120.4° |
| N2 | C4 | C3 | H2 | 120.5° | 120.3° |
| N2 | C4 | C3 | N1 | 22.1° | 46.7° |
| N2 | C4 | H1 | H2 | 118.7° | 119.3° |
| N2 | C4 | C3 | H9 | 98.0° | 73.0° |
| N2 | C4 | C3 | H10 | 142.2° | 166.4° |
| C4 | C3 | N1 | H9 | 120.1° | 119.7° |
| C4 | C3 | N1 | H10 | 120.1° | 119.7° |
| C4 | C3 | N1 | C2 | 111.5° | 118.5° |
| C3 | C4 | H1 | H2 | 118.7° | 119.4° |
| C4 | C3 | H9 | H10 | 119.8° | 120.6° |
| C3 | C4 | N2 | H14 | 167.4° | 158.4° |
| C3 | N1 | C2 | C1 | 151.7° | 4.3° |
| C3 | N1 | C2 | O1 | 24.4° | 175.8° |
| N1 | C3 | C4 | H1 | 142.5° | 167.1° |
| N1 | C3 | C4 | H2 | 98.4° | 73.6° |
| C3 | N1 | C6 | H3 | 46.4° | 162.5° |
| N1 | C3 | H9 | H10 | 119.8° | 120.6° |
| N1 | C2 | C1 | O1 | 176.1° | 180.0° |
| C2 | N1 | C6 | H3 | 140.3° | 17.2° |
| N1 | C2 | C1 | H6 | 176.1° | 5.5° |
| N1 | C2 | C1 | H7 | 56.1° | 114.5° |
| N1 | C2 | C1 | H8 | 63.8° | 125.5° |
| C2 | N1 | C3 | H9 | 128.4° | 121.8° |
| C2 | N1 | C3 | H10 | 8.5° | 1.2° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H8 | 120.0° | 120.0° |
| C2 | C1 | H7 | H8 | 120.0° | 120.0° |
| O1 | C2 | C1 | H6 | 0.0° | 174.5° |
| O1 | C2 | C1 | H7 | 120.0° | 65.5° |
| O1 | C2 | C1 | H8 | 120.0° | 54.5° |
| H1 | C4 | C3 | H9 | 22.5° | 47.4° |
| H1 | C4 | C3 | H10 | 97.4° | 73.3° |
| H1 | C4 | N2 | H14 | 72.2° | 38.1° |
| H2 | C4 | C3 | H9 | 141.6° | 166.8° |
| H2 | C4 | C3 | H10 | 21.7° | 46.1° |
| H2 | C4 | N2 | H14 | 46.9° | 81.3° |
| H3 | C6 | C7 | H4 | 75.6° | 174.7° |
| H3 | C6 | C7 | H5 | 165.4° | 65.3° |
| H6 | C1 | H7 | H8 | 120.0° | 120.0° |
| H11 | C9 | H12 | H13 | 120.0° | 120.0° |
