O3R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C | N | sing | 1.46Å | 1.46Å | |
| N1 | C12 | doub | 1.32Å | 1.34Å | Aromatic |
| N1 | C8 | sing | 1.32Å | 1.34Å | Aromatic |
| N | C8 | sing | 1.39Å | 1.42Å | |
| N | C1 | sing | 1.46Å | 1.47Å | |
| C12 | C11 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| N2 | S | sing | 1.66Å | 1.61Å | |
| C11 | C10 | doub | 1.39Å | 1.38Å | Aromatic |
| C11 | S | sing | 1.76Å | 1.77Å | |
| O1 | S | doub | 1.42Å | 1.43Å | |
| C9 | C10 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| S | O | doub | 1.42Å | 1.43Å | |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | CL1 | sing | 1.74Å | 1.73Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C5 | CL | sing | 1.74Å | 1.73Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C7 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C | H4 | sing | 1.09Å | 1.10Å | |
| C | H5 | sing | 1.09Å | 1.10Å | |
| C | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| N2 | H13 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | N | C8 | 121.4° | 120.0° |
| C | N | C1 | 114.6° | 120.0° |
| N | C | H4 | 109.5° | 109.5° |
| N | C | H5 | 109.4° | 109.5° |
| N | C | H6 | 109.5° | 109.5° |
| C12 | N1 | C8 | 117.6° | 121.6° |
| N1 | C12 | C11 | 122.8° | 120.9° |
| N1 | C12 | H9 | 118.6° | 119.5° |
| N1 | C8 | N | 114.4° | 119.7° |
| N1 | C8 | C9 | 123.4° | 120.6° |
| C8 | N | C1 | 122.2° | 120.0° |
| N | C8 | C9 | 122.1° | 119.7° |
| N | C1 | C2 | 114.0° | 109.5° |
| N | C1 | H7 | 108.4° | 109.4° |
| N | C1 | H8 | 108.3° | 109.5° |
| C12 | C11 | C10 | 119.0° | 119.4° |
| C12 | C11 | S | 120.7° | 120.3° |
| C11 | C12 | H9 | 118.6° | 119.6° |
| C8 | C9 | C10 | 117.9° | 119.1° |
| C8 | C9 | H11 | 121.1° | 120.4° |
| C1 | C2 | C7 | 120.0° | 120.0° |
| C1 | C2 | C3 | 121.5° | 119.9° |
| C2 | C1 | H7 | 108.3° | 109.4° |
| C2 | C1 | H8 | 108.3° | 109.5° |
| N2 | S | C11 | 108.9° | 107.2° |
| N2 | S | O1 | 107.3° | 106.4° |
| N2 | S | O | 107.1° | 106.4° |
| S | N2 | H12 | 109.5° | 120.0° |
| S | N2 | H13 | 109.5° | 120.0° |
| C10 | C11 | S | 120.2° | 120.3° |
| C11 | C10 | C9 | 119.3° | 118.5° |
| C11 | C10 | H3 | 120.4° | 120.8° |
| C11 | S | O1 | 107.5° | 106.4° |
| C11 | S | O | 107.1° | 106.4° |
| O1 | S | O | 118.6° | 123.2° |
| C9 | C10 | H3 | 120.4° | 120.8° |
| C10 | C9 | H11 | 121.0° | 120.5° |
| C7 | C2 | C3 | 118.5° | 120.0° |
| C2 | C7 | C6 | 120.5° | 120.1° |
| C2 | C7 | H2 | 119.7° | 120.0° |
| C2 | C3 | C4 | 121.0° | 120.0° |
| C2 | C3 | H10 | 119.5° | 120.0° |
| C7 | C6 | CL1 | 119.1° | 120.1° |
| C7 | C6 | C5 | 120.4° | 119.9° |
| C6 | C7 | H2 | 119.8° | 120.0° |
| C3 | C4 | C5 | 119.8° | 120.0° |
| C3 | C4 | H1 | 120.1° | 120.0° |
| C4 | C3 | H10 | 119.5° | 120.0° |
| CL1 | C6 | C5 | 120.5° | 120.0° |
| C6 | C5 | C4 | 119.8° | 119.9° |
| C6 | C5 | CL | 120.6° | 120.0° |
| C4 | C5 | CL | 119.6° | 120.0° |
| C5 | C4 | H1 | 120.1° | 120.0° |
| H4 | C | H5 | 109.5° | 109.5° |
| H4 | C | H6 | 109.4° | 109.5° |
| H5 | C | H6 | 109.5° | 109.5° |
| H7 | C1 | H8 | 109.5° | 109.5° |
| H12 | N2 | H13 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | N | C8 | N1 | 4.7° | 5.0° |
| C | N | C8 | C1 | 164.4° | 180.0° |
| C | N | C8 | C9 | 173.4° | 175.0° |
| C | N | C1 | C2 | 63.1° | 90.0° |
| N | C | H4 | H5 | 120.0° | 120.0° |
| N | C | H4 | H6 | 120.0° | 120.0° |
| N | C | H5 | H6 | 120.0° | 120.0° |
| C | N | C1 | H7 | 57.5° | 30.0° |
| C | N | C1 | H8 | 176.2° | 150.0° |
| C12 | N1 | C8 | N | 176.7° | 179.9° |
| N1 | C12 | C11 | H9 | 180.0° | 179.9° |
| C12 | N1 | C8 | C9 | 1.3° | 0.0° |
| N1 | C12 | C11 | C10 | 1.5° | 0.1° |
| N1 | C12 | C11 | S | 175.3° | 179.9° |
| N1 | C8 | N | C9 | 178.0° | 180.0° |
| N1 | C8 | N | C1 | 169.1° | 175.0° |
| C8 | N1 | C12 | C11 | 0.3° | 0.0° |
| N1 | C8 | C9 | C10 | 1.5° | 0.0° |
| C8 | N1 | C12 | H9 | 179.7° | 180.0° |
| N1 | C8 | C9 | H11 | 178.5° | 180.0° |
| C8 | N | C1 | C2 | 102.2° | 90.0° |
| N | C8 | C9 | C10 | 176.4° | 179.9° |
| C8 | N | C | H4 | 180.0° | 90.0° |
| C8 | N | C | H5 | 60.0° | 150.0° |
| C8 | N | C | H6 | 60.0° | 30.0° |
| C8 | N | C1 | H7 | 137.1° | 150.0° |
| C8 | N | C1 | H8 | 18.4° | 30.0° |
| N | C8 | C9 | H11 | 3.6° | 0.1° |
| C1 | N | C8 | C9 | 8.9° | 5.1° |
| N | C1 | C2 | H7 | 120.7° | 120.0° |
| N | C1 | C2 | H8 | 120.6° | 120.1° |
| N | C1 | C2 | C7 | 149.8° | 90.0° |
| N | C1 | C2 | C3 | 29.6° | 89.8° |
| C1 | N | C | H4 | 14.5° | 90.0° |
| C1 | N | C | H5 | 105.5° | 30.0° |
| C1 | N | C | H6 | 134.5° | 150.0° |
| N | C1 | H7 | H8 | 118.0° | 120.0° |
| C12 | C11 | S | N2 | 106.8° | 90.0° |
| C12 | C11 | C10 | S | 176.9° | 180.0° |
| C12 | C11 | S | O1 | 9.1° | 156.5° |
| C12 | C11 | C10 | C9 | 1.3° | 0.1° |
| C12 | C11 | S | O | 137.7° | 23.5° |
| C12 | C11 | C10 | H3 | 178.8° | 180.0° |
| C8 | C9 | C10 | C11 | 0.2° | 0.1° |
| C8 | C9 | C10 | H11 | 180.0° | 180.0° |
| C8 | C9 | C10 | H3 | 179.8° | 179.9° |
| C1 | C2 | C7 | C3 | 179.4° | 179.8° |
| C1 | C2 | C7 | C6 | 178.2° | 180.0° |
| C1 | C2 | C3 | C4 | 178.5° | 179.8° |
| C1 | C2 | C7 | H2 | 1.8° | 0.0° |
| C2 | C1 | H7 | H8 | 117.9° | 120.0° |
| C1 | C2 | C3 | H10 | 1.5° | 0.0° |
| N2 | S | C11 | C10 | 76.4° | 90.0° |
| N2 | S | C11 | O1 | 116.0° | 113.5° |
| N2 | S | C11 | O | 115.5° | 113.5° |
| N2 | S | O1 | O | 121.4° | 122.9° |
| S | N2 | H12 | H13 | 120.0° | 180.0° |
| C10 | C11 | S | O1 | 167.7° | 23.5° |
| C11 | C10 | C9 | H3 | 180.0° | 179.9° |
| C10 | C11 | S | O | 39.1° | 156.5° |
| C10 | C11 | C12 | H9 | 178.5° | 180.0° |
| C11 | C10 | C9 | H11 | 179.8° | 179.9° |
| C11 | S | O1 | O | 121.6° | 123.0° |
| S | C11 | C10 | C9 | 175.6° | 179.9° |
| S | C11 | C10 | H3 | 4.4° | 0.1° |
| S | C11 | C12 | H9 | 4.7° | 0.0° |
| C11 | S | N2 | H12 | 180.0° | 149.9° |
| C11 | S | N2 | H13 | 60.0° | 30.0° |
| O1 | S | N2 | H12 | 63.9° | 96.5° |
| O1 | S | N2 | H13 | 176.1° | 83.6° |
| C2 | C7 | C6 | H2 | 180.0° | 179.9° |
| C7 | C2 | C3 | C4 | 0.9° | 0.4° |
| C2 | C7 | C6 | CL1 | 178.0° | 180.0° |
| C2 | C7 | C6 | C5 | 0.7° | 0.0° |
| C7 | C2 | C1 | H7 | 29.1° | 30.0° |
| C7 | C2 | C1 | H8 | 89.6° | 150.0° |
| C7 | C2 | C3 | H10 | 179.1° | 179.8° |
| C3 | C2 | C7 | C6 | 1.2° | 0.2° |
| C2 | C3 | C4 | H10 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.1° | 0.5° |
| C2 | C3 | C4 | H1 | 179.9° | 179.8° |
| C3 | C2 | C7 | H2 | 178.8° | 179.8° |
| C3 | C2 | C1 | H7 | 150.3° | 150.2° |
| C3 | C2 | C1 | H8 | 91.1° | 30.3° |
| O | S | N2 | H12 | 64.5° | 36.4° |
| O | S | N2 | H13 | 55.5° | 143.5° |
| C7 | C6 | CL1 | C5 | 178.6° | 180.0° |
| C7 | C6 | C5 | C4 | 0.2° | 0.0° |
| C7 | C6 | C5 | CL | 177.8° | 180.0° |
| C3 | C4 | C5 | C6 | 0.5° | 0.2° |
| C3 | C4 | C5 | H1 | 180.0° | 179.7° |
| C3 | C4 | C5 | CL | 177.5° | 179.8° |
| CL1 | C6 | C5 | C4 | 178.8° | 180.0° |
| CL1 | C6 | C5 | CL | 0.8° | 0.0° |
| CL1 | C6 | C7 | H2 | 2.0° | 0.0° |
| C6 | C5 | C4 | CL | 178.0° | 180.0° |
| C6 | C5 | C4 | H1 | 179.5° | 180.0° |
| C5 | C6 | C7 | H2 | 179.3° | 180.0° |
| C5 | C4 | C3 | H10 | 180.0° | 179.8° |
| CL | C5 | C4 | H1 | 2.4° | 0.1° |
| H1 | C4 | C3 | H10 | 0.1° | 0.1° |
| H3 | C10 | C9 | H11 | 0.2° | 0.1° |
| H4 | C | H5 | H6 | 120.0° | 120.0° |
