W9S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O5 | C4 | sing | 1.43Å | 1.41Å | |
| N1 | C3 | sing | 1.47Å | 1.46Å | |
| C4 | C3 | sing | 1.53Å | 1.54Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C3 | C2 | sing | 1.53Å | 1.54Å | |
| O4 | C5 | sing | 1.43Å | 1.40Å | |
| C5 | C6 | sing | 1.53Å | 1.54Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| O3 | C1 | sing | 1.43Å | 1.41Å | |
| C6 | C1 | sing | 1.53Å | 1.54Å | |
| C6 | O1 | sing | 1.43Å | 1.41Å | |
| C1 | C7 | sing | 1.53Å | 1.54Å | |
| C7 | O2 | sing | 1.43Å | 1.40Å | |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C7 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C2 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| O1 | H12 | sing | 0.97Å | 0.95Å | |
| O2 | H13 | sing | 0.97Å | 0.95Å | |
| O3 | H14 | sing | 0.97Å | 0.95Å | |
| O4 | H15 | sing | 0.97Å | 0.95Å | |
| O5 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O5 | C4 | C3 | 110.5° | 109.5° |
| O5 | C4 | C5 | 110.7° | 109.5° |
| O5 | C4 | H4 | 109.1° | 109.5° |
| C4 | O5 | H16 | 109.5° | 114.0° |
| N1 | C3 | C4 | 110.6° | 109.5° |
| N1 | C3 | C2 | 109.5° | 109.5° |
| C3 | N1 | H1 | 109.5° | 111.0° |
| C3 | N1 | H2 | 109.4° | 111.0° |
| N1 | C3 | H11 | 108.1° | 109.5° |
| C3 | C4 | C5 | 111.5° | 109.5° |
| C4 | C3 | C2 | 114.1° | 109.4° |
| C3 | C4 | H4 | 107.4° | 109.5° |
| C4 | C3 | H11 | 107.2° | 109.5° |
| C4 | C5 | O4 | 111.1° | 109.5° |
| C4 | C5 | C6 | 113.6° | 109.5° |
| C5 | C4 | H4 | 107.4° | 109.4° |
| C4 | C5 | H5 | 106.4° | 109.5° |
| C3 | C2 | C1 | 114.9° | 109.5° |
| C3 | C2 | H9 | 108.1° | 109.5° |
| C3 | C2 | H10 | 108.1° | 109.5° |
| C2 | C3 | H11 | 107.2° | 109.4° |
| O4 | C5 | C6 | 111.1° | 109.5° |
| O4 | C5 | H5 | 108.0° | 109.5° |
| C5 | O4 | H15 | 109.5° | 114.0° |
| C5 | C6 | C1 | 112.6° | 109.5° |
| C5 | C6 | O1 | 109.0° | 109.5° |
| C6 | C5 | H5 | 106.4° | 109.4° |
| C5 | C6 | H6 | 108.3° | 109.5° |
| C2 | C1 | O3 | 107.0° | 109.5° |
| C2 | C1 | C6 | 114.3° | 109.4° |
| C2 | C1 | C7 | 108.4° | 109.5° |
| C1 | C2 | H9 | 108.1° | 109.4° |
| C1 | C2 | H10 | 108.1° | 109.5° |
| O3 | C1 | C6 | 108.3° | 109.5° |
| O3 | C1 | C7 | 109.6° | 109.5° |
| C1 | O3 | H14 | 109.5° | 114.0° |
| C1 | C6 | O1 | 108.7° | 109.5° |
| C6 | C1 | C7 | 109.1° | 109.5° |
| C1 | C6 | H6 | 108.2° | 109.5° |
| O1 | C6 | H6 | 110.0° | 109.4° |
| C6 | O1 | H12 | 109.5° | 114.0° |
| C1 | C7 | O2 | 109.2° | 109.5° |
| C1 | C7 | H7 | 109.5° | 109.5° |
| C1 | C7 | H8 | 109.5° | 109.5° |
| O2 | C7 | H7 | 109.6° | 109.5° |
| O2 | C7 | H8 | 109.5° | 109.5° |
| C7 | O2 | H13 | 109.5° | 114.0° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| H7 | C7 | H8 | 109.5° | 109.5° |
| H9 | C2 | H10 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O5 | C4 | C3 | N1 | 48.9° | 60.0° |
| O5 | C4 | C3 | C5 | 123.6° | 120.0° |
| O5 | C4 | C3 | H4 | 118.9° | 120.0° |
| O5 | C4 | C5 | H4 | 119.0° | 120.0° |
| O5 | C4 | C3 | C2 | 172.9° | 180.0° |
| O5 | C4 | C5 | O4 | 57.3° | 60.0° |
| O5 | C4 | C5 | C6 | 176.6° | 180.0° |
| O5 | C4 | C5 | H5 | 59.9° | 60.0° |
| O5 | C4 | C3 | H11 | 68.6° | 60.0° |
| N1 | C3 | C4 | C2 | 123.9° | 120.0° |
| N1 | C3 | C4 | H11 | 117.5° | 120.1° |
| N1 | C3 | C4 | C5 | 74.7° | 60.0° |
| N1 | C3 | C2 | H11 | 117.0° | 120.0° |
| N1 | C3 | C2 | C1 | 79.5° | 60.0° |
| C3 | N1 | H1 | H2 | 120.0° | 124.0° |
| N1 | C3 | C4 | H4 | 167.8° | 180.0° |
| N1 | C3 | C2 | H9 | 159.7° | 60.0° |
| N1 | C3 | C2 | H10 | 41.3° | 180.0° |
| C3 | C4 | C5 | H4 | 117.4° | 120.0° |
| C4 | C3 | C2 | H11 | 118.5° | 120.0° |
| C3 | C4 | C5 | O4 | 179.2° | 180.0° |
| C3 | C4 | C5 | C6 | 53.1° | 60.0° |
| C4 | C3 | C2 | C1 | 45.0° | 60.0° |
| C4 | C3 | N1 | H1 | 180.0° | 178.2° |
| C4 | C3 | N1 | H2 | 60.0° | 57.9° |
| C3 | C4 | C5 | H5 | 63.6° | 60.0° |
| C4 | C3 | C2 | H9 | 75.8° | 180.0° |
| C4 | C3 | C2 | H10 | 165.8° | 60.0° |
| C3 | C4 | O5 | H16 | 180.0° | 180.0° |
| C5 | C4 | C3 | C2 | 49.2° | 60.0° |
| C4 | C5 | O4 | C6 | 127.5° | 120.0° |
| C4 | C5 | O4 | H5 | 116.3° | 120.0° |
| C4 | C5 | C6 | H5 | 116.7° | 120.0° |
| C4 | C5 | C6 | C1 | 51.8° | 60.0° |
| C4 | C5 | C6 | O1 | 172.5° | 180.0° |
| C4 | C5 | C6 | H6 | 67.8° | 60.0° |
| C5 | C4 | C3 | H11 | 167.7° | 180.0° |
| C4 | C5 | O4 | H15 | 180.0° | 60.0° |
| C5 | C4 | O5 | H16 | 55.9° | 60.0° |
| C3 | C2 | C1 | H9 | 120.8° | 120.0° |
| C3 | C2 | C1 | H10 | 120.8° | 120.0° |
| C3 | C2 | C1 | O3 | 76.5° | 60.0° |
| C3 | C2 | C1 | C6 | 43.3° | 60.0° |
| C3 | C2 | C1 | C7 | 165.3° | 180.0° |
| C2 | C3 | N1 | H1 | 53.4° | 58.2° |
| C2 | C3 | N1 | H2 | 173.4° | 177.9° |
| C2 | C3 | C4 | H4 | 68.3° | 60.0° |
| C3 | C2 | H9 | H10 | 117.5° | 120.0° |
| O4 | C5 | C6 | H5 | 117.2° | 120.0° |
| O4 | C5 | C6 | C1 | 177.9° | 180.0° |
| O4 | C5 | C6 | O1 | 61.4° | 60.0° |
| O4 | C5 | C4 | H4 | 61.7° | 60.0° |
| O4 | C5 | C6 | H6 | 58.3° | 60.0° |
| C5 | C6 | C1 | C2 | 46.3° | 60.0° |
| C5 | C6 | C1 | O3 | 72.9° | 60.0° |
| C5 | C6 | C1 | O1 | 120.9° | 120.0° |
| C5 | C6 | C1 | H6 | 119.7° | 120.0° |
| C5 | C6 | O1 | H6 | 118.6° | 120.0° |
| C5 | C6 | C1 | C7 | 167.8° | 180.0° |
| C6 | C5 | C4 | H4 | 64.4° | 60.0° |
| C5 | C6 | O1 | H12 | 180.0° | 59.9° |
| C6 | C5 | O4 | H15 | 52.5° | 179.9° |
| C2 | C1 | O3 | C6 | 123.7° | 120.0° |
| C2 | C1 | O3 | C7 | 117.4° | 120.0° |
| C2 | C1 | C6 | C7 | 121.6° | 120.0° |
| C2 | C1 | C6 | O1 | 167.2° | 180.0° |
| C2 | C1 | C7 | O2 | 42.1° | 60.0° |
| C2 | C1 | C6 | H6 | 73.4° | 60.0° |
| C2 | C1 | C7 | H7 | 77.8° | 180.0° |
| C2 | C1 | C7 | H8 | 162.1° | 59.9° |
| C1 | C2 | H9 | H10 | 117.5° | 120.1° |
| C1 | C2 | C3 | H11 | 163.5° | 180.0° |
| C2 | C1 | O3 | H14 | 180.0° | 60.1° |
| O3 | C1 | C6 | C7 | 119.2° | 120.1° |
| O3 | C1 | C6 | O1 | 48.0° | 60.0° |
| O3 | C1 | C7 | O2 | 158.6° | 60.0° |
| O3 | C1 | C6 | H6 | 167.4° | 180.0° |
| O3 | C1 | C7 | H7 | 38.7° | 60.0° |
| O3 | C1 | C7 | H8 | 81.4° | 180.0° |
| O3 | C1 | C2 | H9 | 162.6° | 60.0° |
| O3 | C1 | C2 | H10 | 44.2° | 180.0° |
| C1 | C6 | O1 | H6 | 118.3° | 120.0° |
| C6 | C1 | C7 | O2 | 83.0° | 180.0° |
| C1 | C6 | C5 | H5 | 64.8° | 60.0° |
| C6 | C1 | C7 | H7 | 157.1° | 60.1° |
| C6 | C1 | C7 | H8 | 37.0° | 60.0° |
| C6 | C1 | C2 | H9 | 77.5° | 180.0° |
| C6 | C1 | C2 | H10 | 164.1° | 60.0° |
| C1 | C6 | O1 | H12 | 56.9° | 180.0° |
| C6 | C1 | O3 | H14 | 56.3° | 180.0° |
| O1 | C6 | C1 | C7 | 71.3° | 60.0° |
| O1 | C6 | C5 | H5 | 55.9° | 60.0° |
| C1 | C7 | O2 | H7 | 120.0° | 120.0° |
| C1 | C7 | O2 | H8 | 119.9° | 120.0° |
| C7 | C1 | C6 | H6 | 48.1° | 59.9° |
| C1 | C7 | H7 | H8 | 120.1° | 120.0° |
| C7 | C1 | C2 | H9 | 44.5° | 60.1° |
| C7 | C1 | C2 | H10 | 73.9° | 60.0° |
| C1 | C7 | O2 | H13 | 180.0° | 180.0° |
| C7 | C1 | O3 | H14 | 62.6° | 60.0° |
| O2 | C7 | H7 | H8 | 120.2° | 120.0° |
| H1 | N1 | C3 | H11 | 63.0° | 61.8° |
| H2 | N1 | C3 | H11 | 57.0° | 62.1° |
| H4 | C4 | C5 | H5 | 179.0° | 180.0° |
| H4 | C4 | C3 | H11 | 50.3° | 60.0° |
| H4 | C4 | O5 | H16 | 62.1° | 60.0° |
| H5 | C5 | C6 | H6 | 175.5° | 179.9° |
| H5 | C5 | O4 | H15 | 63.8° | 60.0° |
| H6 | C6 | O1 | H12 | 61.4° | 60.0° |
| H7 | C7 | O2 | H13 | 60.0° | 60.0° |
| H8 | C7 | O2 | H13 | 60.1° | 60.0° |
| H9 | C2 | C3 | H11 | 42.7° | 60.0° |
| H10 | C2 | C3 | H11 | 75.7° | 60.0° |
