1OI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C3 | C4 | doub | 1.37Å | 1.36Å | Aromatic |
| C3 | C2 | sing | 1.39Å | 1.41Å | Aromatic |
| O1 | C1 | sing | 1.43Å | 1.43Å | |
| O1 | C2 | sing | 1.36Å | 1.37Å | |
| C4 | C5 | sing | 1.40Å | 1.42Å | Aromatic |
| C2 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| O2 | C6 | doub | 1.22Å | 1.22Å | |
| C5 | C6 | sing | 1.47Å | 1.45Å | |
| C5 | C11 | doub | 1.41Å | 1.42Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C6 | N1 | sing | 1.34Å | 1.37Å | |
| C11 | C10 | sing | 1.48Å | 1.42Å | |
| N1 | C7 | sing | 1.39Å | 1.36Å | |
| C10 | C7 | doub | 1.38Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.45Å | 1.45Å | Aromatic |
| C7 | S1 | sing | 1.76Å | 1.74Å | Aromatic |
| C9 | C8 | doub | 1.32Å | 1.37Å | Aromatic |
| S1 | C8 | sing | 1.75Å | 1.72Å | Aromatic |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| N1 | H5 | sing | 0.97Å | 1.00Å | |
| 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) |
| C4 | C3 | C2 | 120.2° | 120.8° |
| C3 | C4 | C5 | 120.4° | 119.6° |
| C3 | C4 | H1 | 119.8° | 120.2° |
| C4 | C3 | H6 | 119.9° | 119.5° |
| C3 | C2 | O1 | 114.1° | 119.7° |
| C3 | C2 | C12 | 121.1° | 120.6° |
| C2 | C3 | H6 | 119.9° | 119.6° |
| C1 | O1 | C2 | 117.6° | 117.0° |
| O1 | C1 | H7 | 109.5° | 109.5° |
| O1 | C1 | H8 | 109.5° | 109.5° |
| O1 | C1 | H9 | 109.5° | 109.5° |
| O1 | C2 | C12 | 124.7° | 119.7° |
| C4 | C5 | C6 | 120.2° | 121.7° |
| C4 | C5 | C11 | 119.6° | 119.8° |
| C5 | C4 | H1 | 119.8° | 120.2° |
| C2 | C12 | C11 | 119.7° | 119.3° |
| C2 | C12 | H4 | 120.2° | 120.4° |
| O2 | C6 | C5 | 121.3° | 120.1° |
| O2 | C6 | N1 | 119.8° | 120.1° |
| C6 | C5 | C11 | 120.1° | 118.5° |
| C5 | C6 | N1 | 118.8° | 119.8° |
| C5 | C11 | C12 | 118.9° | 119.9° |
| C5 | C11 | C10 | 117.8° | 119.1° |
| C12 | C11 | C10 | 123.3° | 121.1° |
| C11 | C12 | H4 | 120.1° | 120.3° |
| C6 | N1 | C7 | 121.3° | 123.0° |
| C6 | N1 | H5 | 119.4° | 118.5° |
| C11 | C10 | C7 | 119.7° | 118.6° |
| C11 | C10 | C9 | 130.4° | 129.0° |
| N1 | C7 | C10 | 122.2° | 121.1° |
| N1 | C7 | S1 | 124.3° | 129.2° |
| C7 | N1 | H5 | 119.4° | 118.5° |
| C7 | C10 | C9 | 109.9° | 112.4° |
| C10 | C7 | S1 | 113.5° | 109.6° |
| C10 | C9 | C8 | 112.1° | 114.8° |
| C10 | C9 | H3 | 124.0° | 122.5° |
| C7 | S1 | C8 | 90.0° | 92.1° |
| C9 | C8 | S1 | 113.3° | 111.0° |
| C9 | C8 | H2 | 123.3° | 124.5° |
| C8 | C9 | H3 | 123.9° | 122.7° |
| S1 | C8 | H2 | 123.3° | 124.5° |
| H7 | C1 | H8 | 109.5° | 109.4° |
| H7 | C1 | H9 | 109.4° | 109.5° |
| H8 | C1 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C4 | C3 | C2 | H6 | 180.0° | 179.4° |
| C4 | C3 | C2 | O1 | 178.3° | 180.0° |
| C3 | C4 | C5 | H1 | 180.0° | 179.8° |
| C4 | C3 | C2 | C12 | 0.2° | 0.7° |
| C3 | C4 | C5 | C6 | 177.5° | 179.7° |
| C3 | C4 | C5 | C11 | 1.0° | 0.2° |
| C3 | C2 | O1 | C1 | 154.2° | 0.1° |
| C3 | C2 | O1 | C12 | 178.0° | 179.3° |
| C2 | C3 | C4 | C5 | 1.0° | 0.6° |
| C3 | C2 | C12 | C11 | 1.5° | 0.3° |
| C2 | C3 | C4 | H1 | 179.0° | 179.6° |
| C3 | C2 | C12 | H4 | 178.6° | 179.6° |
| C1 | O1 | C2 | C12 | 27.8° | 179.4° |
| O1 | C1 | H7 | H8 | 120.0° | 120.0° |
| O1 | C1 | H7 | H9 | 120.0° | 120.1° |
| O1 | C1 | H8 | H9 | 120.0° | 120.1° |
| O1 | C2 | C12 | C11 | 179.3° | 179.6° |
| O1 | C2 | C12 | H4 | 0.7° | 0.3° |
| O1 | C2 | C3 | H6 | 1.7° | 0.7° |
| C2 | O1 | C1 | H7 | 180.0° | 180.0° |
| C2 | O1 | C1 | H8 | 60.0° | 60.1° |
| C2 | O1 | C1 | H9 | 60.0° | 59.9° |
| C4 | C5 | C6 | O2 | 0.8° | 0.0° |
| C4 | C5 | C6 | C11 | 178.5° | 180.0° |
| C4 | C5 | C11 | C12 | 0.3° | 0.1° |
| C4 | C5 | C6 | N1 | 179.0° | 179.9° |
| C4 | C5 | C11 | C10 | 178.6° | 180.0° |
| C5 | C4 | C3 | H6 | 179.0° | 180.0° |
| C2 | C12 | C11 | C5 | 1.5° | 0.0° |
| C2 | C12 | C11 | H4 | 180.0° | 180.0° |
| C2 | C12 | C11 | C10 | 179.7° | 179.9° |
| C12 | C2 | C3 | H6 | 179.8° | 180.0° |
| O2 | C6 | C5 | N1 | 178.2° | 180.0° |
| O2 | C6 | C5 | C11 | 179.3° | 180.0° |
| O2 | C6 | N1 | C7 | 179.5° | 179.9° |
| O2 | C6 | N1 | H5 | 0.5° | 0.0° |
| C6 | C5 | C11 | C12 | 178.7° | 179.9° |
| C6 | C5 | C11 | C10 | 2.9° | 0.0° |
| C5 | C6 | N1 | C7 | 1.3° | 0.1° |
| C6 | C5 | C4 | H1 | 2.5° | 0.0° |
| C5 | C6 | N1 | H5 | 178.7° | 180.0° |
| C5 | C11 | C12 | C10 | 178.2° | 179.9° |
| C11 | C5 | C6 | N1 | 2.5° | 0.0° |
| C5 | C11 | C10 | C7 | 2.2° | 0.1° |
| C5 | C11 | C10 | C9 | 179.1° | 180.0° |
| C11 | C5 | C4 | H1 | 179.0° | 180.0° |
| C5 | C11 | C12 | H4 | 178.6° | 180.0° |
| C12 | C11 | C10 | C7 | 179.5° | 180.0° |
| C12 | C11 | C10 | C9 | 0.8° | 0.1° |
| C6 | N1 | C7 | H5 | 180.0° | 179.9° |
| C6 | N1 | C7 | C10 | 0.6° | 0.1° |
| C6 | N1 | C7 | S1 | 179.6° | 179.9° |
| C11 | C10 | C7 | N1 | 1.0° | 0.0° |
| C11 | C10 | C7 | C9 | 178.9° | 180.0° |
| C11 | C10 | C7 | S1 | 179.9° | 180.0° |
| C11 | C10 | C9 | C8 | 173.2° | 180.0° |
| C11 | C10 | C9 | H3 | 6.8° | 0.0° |
| C10 | C11 | C12 | H4 | 0.3° | 0.1° |
| N1 | C7 | C10 | S1 | 179.1° | 180.0° |
| N1 | C7 | C10 | C9 | 180.0° | 180.0° |
| N1 | C7 | S1 | C8 | 174.4° | 180.0° |
| C7 | C10 | C9 | C8 | 8.0° | 0.0° |
| C10 | C7 | S1 | C8 | 4.7° | 0.0° |
| C7 | C10 | C9 | H3 | 172.0° | 180.0° |
| C10 | C7 | N1 | H5 | 179.4° | 180.0° |
| C9 | C10 | C7 | S1 | 0.9° | 0.0° |
| C10 | C9 | C8 | H3 | 180.0° | 180.0° |
| C10 | C9 | C8 | S1 | 11.8° | 0.0° |
| C10 | C9 | C8 | H2 | 168.2° | 180.0° |
| C7 | S1 | C8 | C9 | 9.5° | 0.0° |
| C7 | S1 | C8 | H2 | 170.6° | 180.0° |
| S1 | C7 | N1 | H5 | 0.4° | 0.0° |
| C9 | C8 | S1 | H2 | 180.0° | 180.0° |
| S1 | C8 | C9 | H3 | 168.2° | 180.0° |
| H1 | C4 | C3 | H6 | 1.0° | 0.3° |
| H2 | C8 | C9 | H3 | 11.8° | 0.0° |
| H7 | C1 | H8 | H9 | 120.0° | 120.0° |
