I9R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| S1 | C9 | sing | 1.77Å | 1.73Å | Aromatic |
| S1 | C8 | sing | 1.77Å | 1.77Å | Aromatic |
| O1 | C2 | sing | 1.36Å | 1.38Å | |
| N1 | C9 | doub | 1.31Å | 1.30Å | Aromatic |
| N1 | N2 | sing | 1.29Å | 1.40Å | Aromatic |
| C9 | N3 | sing | 1.36Å | 1.37Å | Aromatic |
| C2 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| N2 | C10 | doub | 1.30Å | 1.31Å | Aromatic |
| N3 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| N3 | C10 | sing | 1.38Å | 1.35Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C5 | doub | 1.41Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | O2 | sing | 1.36Å | 1.37Å | |
| O2 | C6 | sing | 1.43Å | 1.43Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C6 | H2 | sing | 1.09Å | 1.10Å | |
| C6 | H3 | sing | 1.09Å | 1.10Å | |
| C6 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.08Å | 1.08Å | |
| C3 | H6 | sing | 1.08Å | 1.08Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | O1 | C2 | 118.1° | 117.0° |
| O1 | C1 | H7 | 109.5° | 109.5° |
| O1 | C1 | H8 | 109.5° | 109.5° |
| O1 | C1 | H9 | 109.5° | 109.4° |
| C9 | S1 | C8 | 87.1° | 94.8° |
| S1 | C9 | N1 | 134.6° | 144.8° |
| S1 | C9 | N3 | 114.8° | 106.8° |
| S1 | C8 | C2 | 125.1° | 132.1° |
| S1 | C8 | C7 | 114.6° | 106.4° |
| O1 | C2 | C8 | 115.9° | 120.1° |
| O1 | C2 | C3 | 125.0° | 120.1° |
| C9 | N1 | N2 | 105.3° | 109.4° |
| N1 | C9 | N3 | 110.5° | 108.4° |
| N1 | N2 | C10 | 109.2° | 110.1° |
| C9 | N3 | C7 | 113.1° | 116.9° |
| C9 | N3 | C10 | 105.9° | 104.6° |
| C8 | C2 | C3 | 119.1° | 119.9° |
| C2 | C8 | C7 | 120.3° | 121.5° |
| C2 | C3 | C4 | 120.9° | 119.5° |
| C2 | C3 | H6 | 119.6° | 120.3° |
| C8 | C7 | N3 | 109.6° | 115.2° |
| C8 | C7 | C5 | 120.3° | 117.7° |
| N2 | C10 | N3 | 108.9° | 107.6° |
| N2 | C10 | H5 | 125.6° | 126.2° |
| C7 | N3 | C10 | 139.8° | 138.5° |
| N3 | C7 | C5 | 129.7° | 127.1° |
| N3 | C10 | H5 | 125.6° | 126.2° |
| C3 | C4 | C5 | 120.1° | 120.8° |
| C3 | C4 | H1 | 119.9° | 119.6° |
| C4 | C3 | H6 | 119.5° | 120.2° |
| C7 | C5 | C4 | 119.2° | 120.7° |
| C7 | C5 | O2 | 115.8° | 119.7° |
| C4 | C5 | O2 | 124.9° | 119.7° |
| C5 | C4 | H1 | 120.0° | 119.6° |
| C5 | O2 | C6 | 118.2° | 117.0° |
| O2 | C6 | H2 | 109.5° | 109.4° |
| O2 | C6 | H3 | 109.5° | 109.4° |
| O2 | C6 | H4 | 109.5° | 109.5° |
| H2 | C6 | H3 | 109.5° | 109.5° |
| H2 | C6 | H4 | 109.5° | 109.5° |
| H3 | C6 | H4 | 109.4° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H7 | C1 | H9 | 109.5° | 109.6° |
| H8 | C1 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | O1 | C2 | C8 | 163.3° | 180.0° |
| C1 | O1 | C2 | C3 | 17.6° | 0.1° |
| O1 | C1 | H7 | H8 | 120.0° | 120.0° |
| O1 | C1 | H7 | H9 | 120.0° | 120.0° |
| O1 | C1 | H8 | H9 | 120.0° | 119.9° |
| S1 | C9 | N1 | N3 | 179.2° | 180.0° |
| S1 | C9 | N1 | N2 | 178.6° | 180.0° |
| C9 | S1 | C8 | C2 | 174.6° | 180.0° |
| C9 | S1 | C8 | C7 | 8.2° | 0.0° |
| S1 | C9 | N3 | C7 | 6.5° | 0.0° |
| S1 | C9 | N3 | C10 | 176.7° | 180.0° |
| S1 | C8 | C2 | O1 | 0.3° | 0.0° |
| C8 | S1 | C9 | N1 | 172.6° | 180.0° |
| C8 | S1 | C9 | N3 | 8.2° | 0.0° |
| S1 | C8 | C2 | C7 | 177.1° | 180.0° |
| S1 | C8 | C2 | C3 | 178.8° | 179.8° |
| S1 | C8 | C7 | N3 | 6.2° | 0.0° |
| S1 | C8 | C7 | C5 | 179.1° | 180.0° |
| O1 | C2 | C8 | C3 | 179.2° | 179.9° |
| O1 | C2 | C8 | C7 | 177.4° | 180.0° |
| O1 | C2 | C3 | C4 | 179.0° | 179.7° |
| O1 | C2 | C3 | H6 | 1.1° | 0.2° |
| C2 | O1 | C1 | H7 | 180.0° | 60.1° |
| C2 | O1 | C1 | H8 | 60.0° | 180.0° |
| C2 | O1 | C1 | H9 | 60.0° | 60.0° |
| C9 | N1 | N2 | C10 | 0.5° | 0.0° |
| N1 | C9 | N3 | C7 | 174.1° | 180.0° |
| N1 | C9 | N3 | C10 | 3.9° | 0.0° |
| N2 | N1 | C9 | N3 | 2.1° | 0.0° |
| N1 | N2 | C10 | N3 | 2.9° | 0.0° |
| N1 | N2 | C10 | H5 | 177.0° | 179.9° |
| C9 | N3 | C7 | C8 | 0.1° | 0.0° |
| C9 | N3 | C10 | N2 | 4.1° | 0.0° |
| C9 | N3 | C7 | C10 | 165.3° | 180.0° |
| C9 | N3 | C7 | C5 | 172.0° | 180.0° |
| C9 | N3 | C10 | H5 | 175.9° | 179.9° |
| C2 | C8 | C7 | N3 | 176.4° | 180.0° |
| C8 | C2 | C3 | C4 | 0.1° | 0.4° |
| C2 | C8 | C7 | C5 | 3.5° | 0.0° |
| C8 | C2 | C3 | H6 | 179.9° | 179.9° |
| C3 | C2 | C8 | C7 | 1.7° | 0.2° |
| C2 | C3 | C4 | H6 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.3° | 0.5° |
| C2 | C3 | C4 | H1 | 179.7° | 179.8° |
| C8 | C7 | N3 | C5 | 172.0° | 180.0° |
| C8 | C7 | N3 | C10 | 165.4° | 180.0° |
| C8 | C7 | C5 | C4 | 3.5° | 0.0° |
| C8 | C7 | C5 | O2 | 178.6° | 180.0° |
| N2 | C10 | N3 | C7 | 170.1° | 180.0° |
| N2 | C10 | N3 | H5 | 180.0° | 179.9° |
| N3 | C7 | C5 | C4 | 174.8° | 180.0° |
| N3 | C7 | C5 | O2 | 7.3° | 0.0° |
| C7 | N3 | C10 | H5 | 9.9° | 0.1° |
| C10 | N3 | C7 | C5 | 6.7° | 0.0° |
| C3 | C4 | C5 | C7 | 1.9° | 0.3° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | O2 | 179.6° | 179.8° |
| C7 | C5 | C4 | O2 | 177.7° | 180.0° |
| C7 | C5 | O2 | C6 | 152.4° | 180.0° |
| C7 | C5 | C4 | H1 | 178.1° | 180.0° |
| C4 | C5 | O2 | C6 | 29.9° | 0.0° |
| C5 | C4 | C3 | H6 | 179.7° | 180.0° |
| O2 | C5 | C4 | H1 | 0.4° | 0.0° |
| C5 | O2 | C6 | H2 | 180.0° | 60.0° |
| C5 | O2 | C6 | H3 | 60.0° | 180.0° |
| C5 | O2 | C6 | H4 | 60.0° | 60.0° |
| O2 | C6 | H2 | H3 | 120.0° | 120.0° |
| O2 | C6 | H2 | H4 | 120.0° | 120.0° |
| O2 | C6 | H3 | H4 | 120.0° | 120.0° |
| H1 | C4 | C3 | H6 | 0.3° | 0.3° |
| H2 | C6 | H3 | H4 | 120.0° | 120.0° |
| H7 | C1 | H8 | H9 | 120.0° | 120.1° |
