XWS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C2 | sing | 1.43Å | 1.38Å | |
| N2 | C3 | sing | 1.47Å | 1.47Å | |
| N2 | C2 | sing | 1.47Å | 1.46Å | |
| O2 | C3 | sing | 1.43Å | 1.45Å | |
| C3 | C4 | sing | 1.53Å | 1.44Å | |
| C2 | N1 | sing | 1.47Å | 1.54Å | |
| C4 | C1 | sing | 1.53Å | 1.49Å | |
| N1 | C1 | sing | 1.47Å | 1.54Å | |
| N1 | C5 | sing | 1.40Å | 1.47Å | |
| C10 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N2 | H12 | sing | 1.01Å | 1.00Å | |
| O1 | H14 | sing | 0.97Å | 0.95Å | |
| O2 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C2 | N2 | 107.8° | 109.4° |
| O1 | C2 | N1 | 110.5° | 109.4° |
| O1 | C2 | H9 | 110.4° | 109.5° |
| C2 | O1 | H14 | 109.5° | 114.0° |
| C3 | N2 | C2 | 112.4° | 111.0° |
| N2 | C3 | O2 | 109.1° | 109.6° |
| N2 | C3 | C4 | 114.2° | 109.2° |
| N2 | C3 | H10 | 107.9° | 109.6° |
| C3 | N2 | H12 | 108.7° | 111.0° |
| N2 | C2 | N1 | 110.9° | 109.6° |
| N2 | C2 | H9 | 109.1° | 109.4° |
| C2 | N2 | H12 | 108.7° | 110.9° |
| O2 | C3 | C4 | 109.3° | 109.5° |
| O2 | C3 | H10 | 108.1° | 109.5° |
| C3 | O2 | H15 | 109.5° | 114.0° |
| C3 | C4 | C1 | 116.6° | 109.1° |
| C3 | C4 | H1 | 107.6° | 109.6° |
| C3 | C4 | H2 | 107.7° | 109.6° |
| C4 | C3 | H10 | 108.2° | 109.5° |
| C2 | N1 | C1 | 108.3° | 111.0° |
| C2 | N1 | C5 | 124.6° | 111.0° |
| N1 | C2 | H9 | 108.2° | 109.4° |
| C4 | C1 | N1 | 118.4° | 109.2° |
| C1 | C4 | H1 | 107.7° | 109.5° |
| C1 | C4 | H2 | 107.6° | 109.5° |
| C4 | C1 | H7 | 107.2° | 109.5° |
| C4 | C1 | H8 | 107.2° | 109.5° |
| C1 | N1 | C5 | 119.0° | 111.0° |
| N1 | C1 | H7 | 107.2° | 109.5° |
| N1 | C1 | H8 | 107.2° | 109.5° |
| N1 | C5 | C10 | 122.7° | 120.0° |
| N1 | C5 | C6 | 118.5° | 120.1° |
| C5 | C10 | C9 | 120.4° | 119.9° |
| C10 | C5 | C6 | 118.9° | 119.8° |
| C5 | C10 | H6 | 119.8° | 120.0° |
| C10 | C9 | C8 | 120.0° | 120.1° |
| C9 | C10 | H6 | 119.8° | 120.1° |
| C10 | C9 | H11 | 120.0° | 119.9° |
| C5 | C6 | C7 | 120.9° | 119.9° |
| C5 | C6 | H3 | 119.5° | 120.1° |
| C9 | C8 | C7 | 119.7° | 120.1° |
| C9 | C8 | H5 | 120.1° | 119.9° |
| C8 | C9 | H11 | 120.0° | 119.9° |
| C6 | C7 | C8 | 120.0° | 120.1° |
| C7 | C6 | H3 | 119.5° | 120.0° |
| C6 | C7 | H4 | 120.0° | 120.0° |
| C8 | C7 | H4 | 120.0° | 119.9° |
| C7 | C8 | H5 | 120.1° | 119.9° |
| H1 | C4 | H2 | 109.5° | 109.6° |
| H7 | C1 | H8 | 109.5° | 109.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C2 | N2 | C3 | 170.7° | 179.0° |
| O1 | C2 | N2 | N1 | 121.1° | 120.0° |
| O1 | C2 | N2 | H9 | 119.9° | 120.0° |
| O1 | C2 | N1 | H9 | 120.9° | 120.0° |
| O1 | C2 | N1 | C1 | 161.6° | 179.0° |
| O1 | C2 | N1 | C5 | 50.4° | 55.0° |
| O1 | C2 | N2 | H12 | 50.2° | 55.1° |
| C3 | N2 | C2 | H12 | 120.4° | 123.9° |
| N2 | C3 | O2 | C4 | 125.5° | 119.8° |
| N2 | C3 | O2 | H10 | 117.0° | 120.2° |
| N2 | C3 | C4 | H10 | 120.1° | 120.0° |
| C3 | N2 | C2 | N1 | 68.2° | 61.0° |
| N2 | C3 | C4 | C1 | 17.4° | 56.8° |
| N2 | C3 | C4 | H1 | 138.4° | 176.7° |
| N2 | C3 | C4 | H2 | 103.6° | 63.1° |
| C3 | N2 | C2 | H9 | 50.8° | 59.0° |
| N2 | C3 | O2 | H15 | 180.0° | 60.3° |
| C2 | N2 | C3 | O2 | 158.2° | 179.3° |
| C2 | N2 | C3 | C4 | 35.7° | 59.4° |
| N2 | C2 | N1 | H9 | 119.6° | 120.0° |
| N2 | C2 | N1 | C1 | 42.1° | 61.0° |
| N2 | C2 | N1 | C5 | 169.8° | 175.0° |
| C2 | N2 | C3 | H10 | 84.6° | 60.6° |
| N2 | C2 | O1 | H14 | 180.0° | 59.8° |
| O2 | C3 | C4 | H10 | 117.5° | 120.0° |
| O2 | C3 | C4 | C1 | 105.1° | 176.7° |
| O2 | C3 | C4 | H1 | 16.0° | 63.4° |
| O2 | C3 | C4 | H2 | 133.9° | 56.9° |
| O2 | C3 | N2 | H12 | 81.3° | 56.8° |
| C3 | C4 | C1 | H1 | 121.0° | 119.9° |
| C3 | C4 | C1 | H2 | 121.0° | 119.9° |
| C3 | C4 | C1 | N1 | 41.2° | 56.7° |
| C3 | C4 | H1 | H2 | 116.8° | 120.3° |
| C3 | C4 | C1 | H7 | 80.1° | 63.1° |
| C3 | C4 | C1 | H8 | 162.4° | 176.7° |
| C4 | C3 | N2 | H12 | 156.1° | 176.7° |
| C4 | C3 | O2 | H15 | 54.5° | 179.9° |
| C2 | N1 | C1 | C4 | 9.4° | 59.3° |
| C2 | N1 | C1 | C5 | 150.1° | 124.0° |
| C2 | N1 | C5 | C10 | 2.5° | 124.2° |
| C2 | N1 | C5 | C6 | 177.2° | 56.1° |
| C2 | N1 | C1 | H7 | 111.9° | 60.6° |
| C2 | N1 | C1 | H8 | 130.7° | 179.3° |
| N1 | C2 | N2 | H12 | 171.3° | 175.1° |
| N1 | C2 | O1 | H14 | 58.6° | 180.0° |
| C4 | C1 | N1 | H7 | 121.3° | 119.9° |
| C4 | C1 | N1 | H8 | 121.3° | 120.0° |
| C4 | C1 | N1 | C5 | 140.7° | 176.7° |
| C1 | C4 | H1 | H2 | 116.7° | 120.1° |
| C4 | C1 | H7 | H8 | 116.0° | 120.2° |
| C1 | C4 | C3 | H10 | 137.5° | 63.2° |
| C1 | N1 | C5 | C10 | 147.4° | 0.3° |
| C1 | N1 | C5 | C6 | 32.2° | 180.0° |
| N1 | C1 | C4 | H1 | 162.2° | 176.6° |
| N1 | C1 | C4 | H2 | 79.9° | 63.2° |
| N1 | C1 | H7 | H8 | 116.0° | 120.1° |
| C1 | N1 | C2 | H9 | 77.5° | 59.0° |
| N1 | C5 | C10 | C6 | 179.7° | 179.7° |
| N1 | C5 | C10 | C9 | 179.9° | 179.7° |
| N1 | C5 | C6 | C7 | 180.0° | 180.0° |
| N1 | C5 | C6 | H3 | 0.0° | 0.1° |
| N1 | C5 | C10 | H6 | 0.1° | 0.0° |
| C5 | N1 | C1 | H7 | 98.0° | 63.4° |
| C5 | N1 | C1 | H8 | 19.5° | 56.8° |
| C5 | N1 | C2 | H9 | 70.6° | 65.0° |
| C5 | C10 | C9 | H6 | 180.0° | 179.7° |
| C5 | C10 | C9 | C8 | 0.2° | 0.6° |
| C10 | C5 | C6 | C7 | 0.3° | 0.3° |
| C10 | C5 | C6 | H3 | 179.7° | 179.8° |
| C5 | C10 | C9 | H11 | 179.8° | 180.0° |
| C9 | C10 | C5 | C6 | 0.3° | 0.6° |
| C10 | C9 | C8 | H11 | 180.0° | 179.4° |
| C10 | C9 | C8 | C7 | 0.1° | 0.3° |
| C10 | C9 | C8 | H5 | 179.9° | 179.7° |
| C5 | C6 | C7 | H3 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C5 | C6 | C7 | H4 | 179.8° | 180.0° |
| C6 | C5 | C10 | H6 | 179.8° | 179.7° |
| C9 | C8 | C7 | C6 | 0.1° | 0.0° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C9 | C8 | C7 | H4 | 179.9° | 180.0° |
| C8 | C9 | C10 | H6 | 179.9° | 179.7° |
| C6 | C7 | C8 | H4 | 180.0° | 179.9° |
| C6 | C7 | C8 | H5 | 179.9° | 180.0° |
| C8 | C7 | C6 | H3 | 179.8° | 180.0° |
| C7 | C8 | C9 | H11 | 179.9° | 179.7° |
| H1 | C4 | C1 | H7 | 40.9° | 56.8° |
| H1 | C4 | C1 | H8 | 76.6° | 63.4° |
| H1 | C4 | C3 | H10 | 101.5° | 56.7° |
| H2 | C4 | C1 | H7 | 158.9° | 176.9° |
| H2 | C4 | C1 | H8 | 41.4° | 56.8° |
| H2 | C4 | C3 | H10 | 16.5° | 176.9° |
| H3 | C6 | C7 | H4 | 0.2° | 0.1° |
| H4 | C7 | C8 | H5 | 0.1° | 0.0° |
| H5 | C8 | C9 | H11 | 0.1° | 0.3° |
| H6 | C10 | C9 | H11 | 0.2° | 0.3° |
| H9 | C2 | N2 | H12 | 69.6° | 64.9° |
| H9 | C2 | O1 | H14 | 61.0° | 60.1° |
| H10 | C3 | N2 | H12 | 35.8° | 63.3° |
| H10 | C3 | O2 | H15 | 63.0° | 59.9° |
