I7S
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O1 | C6 | doub | 1.21Å | 1.26Å | |
| O2 | C7 | doub | 1.21Å | 1.27Å | |
| C6 | O | sing | 1.35Å | 1.25Å | |
| C6 | C5 | sing | 1.48Å | 1.52Å | |
| N | C5 | doub | 1.33Å | 1.32Å | Aromatic |
| N | C1 | sing | 1.32Å | 1.33Å | Aromatic |
| C5 | C4 | sing | 1.41Å | 1.37Å | Aromatic |
| C | C1 | sing | 1.51Å | 1.50Å | |
| C1 | C2 | doub | 1.39Å | 1.37Å | Aromatic |
| C4 | C7 | sing | 1.48Å | 1.52Å | |
| C4 | C3 | doub | 1.40Å | 1.41Å | Aromatic |
| C7 | O3 | sing | 1.35Å | 1.26Å | |
| C2 | C3 | sing | 1.39Å | 1.40Å | Aromatic |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| O3 | H3 | sing | 0.97Å | 0.95Å | |
| O | H4 | sing | 0.97Å | 0.95Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C | H7 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O1 | C6 | O | 116.7° | 120.0° |
| O1 | C6 | C5 | 119.8° | 120.0° |
| O2 | C7 | C4 | 119.1° | 120.0° |
| O2 | C7 | O3 | 120.4° | 120.0° |
| O | C6 | C5 | 123.5° | 120.0° |
| C6 | O | H4 | 109.5° | 117.0° |
| C6 | C5 | N | 122.8° | 119.8° |
| C6 | C5 | C4 | 119.6° | 119.8° |
| C5 | N | C1 | 125.4° | 121.8° |
| N | C5 | C4 | 117.6° | 120.4° |
| N | C1 | C | 121.3° | 119.4° |
| N | C1 | C2 | 121.2° | 121.2° |
| C5 | C4 | C7 | 120.5° | 120.6° |
| C5 | C4 | C3 | 118.3° | 118.8° |
| C | C1 | C2 | 117.5° | 119.4° |
| C1 | C | H5 | 109.5° | 109.5° |
| C1 | C | H6 | 109.5° | 109.5° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C2 | C3 | 115.4° | 119.5° |
| C1 | C2 | H1 | 122.3° | 120.3° |
| C7 | C4 | C3 | 121.1° | 120.6° |
| C4 | C7 | O3 | 120.5° | 120.0° |
| C4 | C3 | C2 | 122.0° | 118.3° |
| C4 | C3 | H2 | 119.0° | 120.8° |
| C7 | O3 | H3 | 109.5° | 117.0° |
| C3 | C2 | H1 | 122.3° | 120.3° |
| C2 | C3 | H2 | 119.0° | 120.8° |
| H5 | C | H6 | 109.5° | 109.5° |
| H5 | C | H7 | 109.5° | 109.5° |
| H6 | C | H7 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O1 | C6 | O | C5 | 179.2° | 179.7° |
| O1 | C6 | C5 | N | 147.4° | 174.3° |
| O1 | C6 | C5 | C4 | 32.3° | 5.8° |
| O1 | C6 | O | H4 | 0.0° | 0.3° |
| O2 | C7 | C4 | C5 | 112.3° | 55.2° |
| O2 | C7 | C4 | O3 | 179.2° | 180.0° |
| O2 | C7 | C4 | C3 | 67.6° | 124.9° |
| O2 | C7 | O3 | H3 | 0.0° | 0.0° |
| O | C6 | C5 | N | 31.7° | 6.0° |
| O | C6 | C5 | C4 | 148.5° | 173.9° |
| C6 | C5 | N | C4 | 179.7° | 179.9° |
| C6 | C5 | N | C1 | 179.7° | 180.0° |
| C6 | C5 | C4 | C7 | 0.0° | 0.1° |
| C6 | C5 | C4 | C3 | 179.9° | 180.0° |
| C5 | C6 | O | H4 | 179.2° | 179.9° |
| C5 | N | C1 | C | 179.7° | 179.7° |
| C5 | N | C1 | C2 | 0.3° | 0.1° |
| N | C5 | C4 | C7 | 179.8° | 180.0° |
| N | C5 | C4 | C3 | 0.2° | 0.1° |
| C1 | N | C5 | C4 | 0.0° | 0.1° |
| N | C1 | C | C2 | 179.5° | 179.7° |
| N | C1 | C2 | C3 | 0.2° | 0.0° |
| N | C1 | C2 | H1 | 179.8° | 180.0° |
| N | C1 | C | H5 | 0.0° | 90.3° |
| N | C1 | C | H6 | 120.0° | 29.7° |
| N | C1 | C | H7 | 120.0° | 149.7° |
| C5 | C4 | C7 | C3 | 179.9° | 179.9° |
| C5 | C4 | C7 | O3 | 68.5° | 124.9° |
| C5 | C4 | C3 | C2 | 0.2° | 0.1° |
| C5 | C4 | C3 | H2 | 179.8° | 180.0° |
| C | C1 | C2 | C3 | 179.7° | 179.7° |
| C | C1 | C2 | H1 | 0.3° | 0.4° |
| C1 | C | H5 | H6 | 120.0° | 120.1° |
| C1 | C | H5 | H7 | 120.0° | 120.0° |
| C1 | C | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | H1 | 180.0° | 179.9° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C2 | C1 | C | H5 | 179.5° | 90.0° |
| C2 | C1 | C | H6 | 60.5° | 150.0° |
| C2 | C1 | C | H7 | 59.4° | 30.0° |
| C7 | C4 | C3 | C2 | 179.7° | 180.0° |
| C7 | C4 | C3 | H2 | 0.3° | 0.1° |
| C4 | C7 | O3 | H3 | 179.2° | 180.0° |
| C3 | C4 | C7 | O3 | 111.5° | 55.0° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | H1 | 180.0° | 180.0° |
| H1 | C2 | C3 | H2 | 0.0° | 0.1° |
| H5 | C | H6 | H7 | 120.0° | 120.0° |
