W5I
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C9 | doub | 1.21Å | 1.43Å | |
| O2 | C4 | sing | 1.36Å | 1.36Å | |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C2 | sing | 1.51Å | 1.38Å | |
| C7 | C8 | sing | 1.53Å | 1.53Å | |
| C4 | C5 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C9 | O4 | sing | 1.34Å | 1.46Å | |
| C9 | C8 | sing | 1.51Å | 1.56Å | |
| O4 | C10 | sing | 1.45Å | 1.43Å | |
| C5 | O1 | sing | 1.36Å | 1.36Å | |
| C5 | C6 | doub | 1.39Å | 1.39Å | Aromatic |
| C8 | N1 | sing | 1.47Å | 1.48Å | |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| N1 | H1 | sing | 1.01Å | 1.00Å | |
| N1 | H2 | sing | 1.01Å | 1.00Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.08Å | 1.08Å | |
| 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) |
| O3 | C9 | O4 | 109.3° | 120.0° |
| O3 | C9 | C8 | 110.7° | 120.0° |
| O2 | C4 | C3 | 122.5° | 120.1° |
| O2 | C4 | C5 | 116.6° | 120.1° |
| C4 | O2 | H15 | 109.5° | 114.0° |
| C4 | C3 | C2 | 118.2° | 120.0° |
| C3 | C4 | C5 | 121.0° | 119.9° |
| C4 | C3 | H4 | 120.9° | 120.0° |
| C3 | C2 | C7 | 121.8° | 120.0° |
| C3 | C2 | C1 | 120.6° | 120.1° |
| C2 | C3 | H4 | 120.9° | 119.9° |
| C2 | C7 | C8 | 113.1° | 109.5° |
| C7 | C2 | C1 | 117.6° | 120.0° |
| C2 | C7 | H6 | 108.5° | 109.5° |
| C2 | C7 | H7 | 108.5° | 109.4° |
| C7 | C8 | C9 | 106.8° | 109.5° |
| C7 | C8 | N1 | 115.8° | 109.5° |
| C8 | C7 | H6 | 108.5° | 109.5° |
| C8 | C7 | H7 | 108.6° | 109.5° |
| C7 | C8 | H8 | 105.6° | 109.5° |
| C4 | C5 | O1 | 117.1° | 120.1° |
| C4 | C5 | C6 | 120.9° | 119.8° |
| C2 | C1 | C6 | 121.2° | 120.2° |
| C2 | C1 | H13 | 119.4° | 119.9° |
| O4 | C9 | C8 | 114.9° | 120.0° |
| C9 | O4 | C10 | 118.0° | 117.0° |
| C9 | C8 | N1 | 116.3° | 109.5° |
| C9 | C8 | H8 | 105.2° | 109.5° |
| O4 | C10 | H10 | 109.5° | 109.4° |
| O4 | C10 | H11 | 109.4° | 109.5° |
| O4 | C10 | H12 | 109.5° | 109.5° |
| O1 | C5 | C6 | 122.0° | 120.1° |
| C5 | O1 | H14 | 109.5° | 114.0° |
| C5 | C6 | C1 | 118.2° | 120.0° |
| C5 | C6 | H5 | 120.9° | 120.0° |
| C8 | N1 | H1 | 109.5° | 111.0° |
| C8 | N1 | H2 | 109.5° | 111.0° |
| N1 | C8 | H8 | 106.1° | 109.4° |
| C1 | C6 | H5 | 120.9° | 120.0° |
| C6 | C1 | H13 | 119.4° | 119.9° |
| H1 | N1 | H2 | 109.5° | 111.0° |
| H6 | C7 | H7 | 109.5° | 109.5° |
| H10 | C10 | H11 | 109.4° | 109.5° |
| H10 | C10 | H12 | 109.5° | 109.5° |
| H11 | C10 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C9 | C8 | C7 | 68.3° | 100.0° |
| O3 | C9 | O4 | C8 | 125.1° | 179.9° |
| O3 | C9 | O4 | C10 | 173.6° | 0.1° |
| O3 | C9 | C8 | N1 | 160.7° | 20.1° |
| O3 | C9 | C8 | H8 | 43.6° | 140.0° |
| O2 | C4 | C3 | C5 | 180.0° | 180.0° |
| O2 | C4 | C3 | C2 | 179.9° | 180.0° |
| O2 | C4 | C5 | O1 | 0.0° | 0.1° |
| O2 | C4 | C5 | C6 | 180.0° | 180.0° |
| O2 | C4 | C3 | H4 | 0.1° | 0.1° |
| C4 | C3 | C2 | H4 | 180.0° | 179.9° |
| C4 | C3 | C2 | C7 | 179.7° | 179.7° |
| C4 | C3 | C2 | C1 | 0.1° | 0.0° |
| C3 | C4 | C5 | O1 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | O2 | H15 | 180.0° | 90.0° |
| C3 | C2 | C7 | C1 | 179.5° | 179.8° |
| C3 | C2 | C7 | C8 | 74.4° | 90.3° |
| C2 | C3 | C4 | C5 | 0.1° | 0.1° |
| C3 | C2 | C1 | C6 | 0.0° | 0.0° |
| C3 | C2 | C7 | H6 | 165.0° | 29.8° |
| C3 | C2 | C7 | H7 | 46.1° | 149.8° |
| C3 | C2 | C1 | H13 | 180.0° | 179.9° |
| C2 | C7 | C8 | H6 | 120.5° | 120.0° |
| C2 | C7 | C8 | H7 | 120.5° | 120.0° |
| C2 | C7 | C8 | C9 | 176.8° | 175.0° |
| C2 | C7 | C8 | N1 | 45.5° | 65.0° |
| C7 | C2 | C1 | C6 | 179.6° | 179.8° |
| C7 | C2 | C3 | H4 | 0.4° | 0.2° |
| C2 | C7 | H6 | H7 | 118.3° | 120.0° |
| C2 | C7 | C8 | H8 | 71.5° | 55.0° |
| C7 | C2 | C1 | H13 | 0.4° | 0.3° |
| C8 | C7 | C2 | C1 | 106.0° | 90.0° |
| C7 | C8 | C9 | O4 | 56.1° | 79.9° |
| C7 | C8 | C9 | N1 | 131.1° | 120.0° |
| C7 | C8 | C9 | H8 | 111.9° | 120.0° |
| C7 | C8 | N1 | H8 | 116.7° | 120.0° |
| C7 | C8 | N1 | H1 | 180.0° | 64.0° |
| C7 | C8 | N1 | H2 | 60.0° | 60.0° |
| C8 | C7 | H6 | H7 | 118.4° | 120.0° |
| C4 | C5 | O1 | C6 | 180.0° | 179.9° |
| C4 | C5 | C6 | C1 | 0.1° | 0.0° |
| C5 | C4 | C3 | H4 | 179.9° | 180.0° |
| C4 | C5 | C6 | H5 | 179.9° | 180.0° |
| C4 | C5 | O1 | H14 | 180.0° | 90.1° |
| C5 | C4 | O2 | H15 | 0.0° | 90.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.0° |
| C2 | C1 | C6 | H13 | 180.0° | 179.9° |
| C1 | C2 | C3 | H4 | 179.9° | 179.9° |
| C2 | C1 | C6 | H5 | 179.9° | 180.0° |
| C1 | C2 | C7 | H6 | 14.5° | 150.0° |
| C1 | C2 | C7 | H7 | 133.4° | 30.0° |
| O4 | C9 | C8 | N1 | 75.0° | 160.0° |
| O4 | C9 | C8 | H8 | 168.0° | 40.1° |
| C9 | O4 | C10 | H10 | 180.0° | 180.0° |
| C9 | O4 | C10 | H11 | 60.0° | 60.0° |
| C9 | O4 | C10 | H12 | 60.0° | 60.0° |
| C8 | C9 | O4 | C10 | 61.3° | 180.0° |
| C9 | C8 | N1 | H8 | 116.6° | 120.0° |
| C9 | C8 | N1 | H1 | 53.3° | 176.0° |
| C9 | C8 | N1 | H2 | 173.3° | 60.0° |
| C9 | C8 | C7 | H6 | 56.3° | 65.0° |
| C9 | C8 | C7 | H7 | 62.7° | 55.0° |
| O4 | C10 | H10 | H11 | 120.0° | 120.0° |
| O4 | C10 | H10 | H12 | 120.0° | 120.0° |
| O4 | C10 | H11 | H12 | 120.0° | 120.0° |
| O1 | C5 | C6 | C1 | 179.9° | 179.9° |
| O1 | C5 | C6 | H5 | 0.1° | 0.0° |
| C5 | C6 | C1 | H5 | 180.0° | 179.9° |
| C5 | C6 | C1 | H13 | 179.9° | 180.0° |
| C6 | C5 | O1 | H14 | 0.0° | 90.0° |
| C8 | N1 | H1 | H2 | 120.0° | 123.9° |
| N1 | C8 | C7 | H6 | 75.1° | 55.0° |
| N1 | C8 | C7 | H7 | 166.0° | 175.0° |
| H1 | N1 | C8 | H8 | 63.3° | 56.1° |
| H2 | N1 | C8 | H8 | 56.7° | 180.0° |
| H5 | C6 | C1 | H13 | 0.1° | 0.1° |
| H6 | C7 | C8 | H8 | 167.9° | 175.0° |
| H7 | C7 | C8 | H8 | 49.0° | 65.0° |
| H10 | C10 | H11 | H12 | 120.0° | 120.0° |
