O0J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C10 | sing | 1.38Å | 1.36Å | |
| C10 | N2 | doub | 1.30Å | 1.34Å | Aromatic |
| C10 | S | sing | 1.76Å | 1.74Å | Aromatic |
| N2 | C8 | sing | 1.33Å | 1.39Å | Aromatic |
| S | C9 | sing | 1.76Å | 1.72Å | Aromatic |
| C8 | C9 | doub | 1.34Å | 1.37Å | Aromatic |
| C8 | C5 | sing | 1.48Å | 1.47Å | |
| C6 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C6 | C7 | sing | 1.38Å | 1.40Å | Aromatic |
| C5 | C4 | sing | 1.39Å | 1.38Å | Aromatic |
| C7 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | N | sing | 1.40Å | 1.42Å | |
| N | C1 | sing | 1.35Å | 1.38Å | |
| C1 | C | sing | 1.51Å | 1.51Å | |
| C1 | O | doub | 1.21Å | 1.22Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| N1 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.08Å | 1.08Å | |
| N | H6 | sing | 0.97Å | 1.00Å | |
| C | H7 | sing | 1.09Å | 1.10Å | |
| C | H8 | sing | 1.09Å | 1.10Å | |
| C | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1 | C10 | N2 | 123.1° | 125.3° |
| N1 | C10 | S | 121.5° | 125.3° |
| C10 | N1 | H1 | 109.5° | 120.0° |
| C10 | N1 | H2 | 109.4° | 120.0° |
| N2 | C10 | S | 115.3° | 109.4° |
| C10 | N2 | C8 | 109.5° | 116.9° |
| C10 | S | C9 | 88.3° | 90.1° |
| N2 | C8 | C9 | 114.7° | 115.3° |
| N2 | C8 | C5 | 119.2° | 122.3° |
| S | C9 | C8 | 112.1° | 108.3° |
| S | C9 | H11 | 123.9° | 125.9° |
| C9 | C8 | C5 | 126.1° | 122.4° |
| C8 | C9 | H11 | 124.0° | 125.8° |
| C8 | C5 | C6 | 121.9° | 120.0° |
| C8 | C5 | C4 | 119.7° | 120.1° |
| C5 | C6 | C7 | 120.3° | 119.9° |
| C6 | C5 | C4 | 118.4° | 119.9° |
| C5 | C6 | H4 | 119.9° | 120.0° |
| C6 | C7 | C2 | 119.8° | 120.1° |
| C7 | C6 | H4 | 119.9° | 120.1° |
| C6 | C7 | H5 | 120.1° | 120.0° |
| C5 | C4 | C3 | 121.7° | 119.9° |
| C5 | C4 | H3 | 119.1° | 120.1° |
| C7 | C2 | C3 | 119.7° | 120.1° |
| C7 | C2 | N | 116.3° | 120.0° |
| C2 | C7 | H5 | 120.1° | 120.0° |
| C4 | C3 | C2 | 120.0° | 120.1° |
| C3 | C4 | H3 | 119.2° | 120.0° |
| C4 | C3 | H10 | 120.0° | 119.9° |
| C3 | C2 | N | 124.0° | 120.0° |
| C2 | C3 | H10 | 120.0° | 120.0° |
| C2 | N | C1 | 128.2° | 120.0° |
| C2 | N | H6 | 115.9° | 120.0° |
| N | C1 | C | 114.6° | 120.0° |
| N | C1 | O | 123.6° | 120.0° |
| C1 | N | H6 | 115.9° | 120.0° |
| C | C1 | O | 121.8° | 120.0° |
| C1 | C | H7 | 109.5° | 109.5° |
| C1 | C | H8 | 109.5° | 109.5° |
| C1 | C | H9 | 109.5° | 109.4° |
| H1 | N1 | H2 | 109.5° | 120.0° |
| H7 | C | H8 | 109.4° | 109.5° |
| H7 | C | H9 | 109.5° | 109.4° |
| H8 | C | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C10 | N2 | S | 178.8° | 179.7° |
| N1 | C10 | N2 | C8 | 178.5° | 180.0° |
| N1 | C10 | S | C9 | 178.5° | 179.9° |
| C10 | N1 | H1 | H2 | 120.0° | 179.7° |
| N2 | C10 | S | C9 | 0.3° | 0.3° |
| C10 | N2 | C8 | C9 | 0.1° | 0.0° |
| C10 | N2 | C8 | C5 | 179.8° | 179.7° |
| N2 | C10 | N1 | H1 | 0.0° | 0.0° |
| N2 | C10 | N1 | H2 | 120.0° | 179.7° |
| S | C10 | N2 | C8 | 0.3° | 0.2° |
| C10 | S | C9 | C8 | 0.3° | 0.3° |
| S | C10 | N1 | H1 | 178.8° | 179.7° |
| S | C10 | N1 | H2 | 61.2° | 0.0° |
| C10 | S | C9 | H11 | 179.7° | 179.7° |
| N2 | C8 | C9 | S | 0.1° | 0.3° |
| N2 | C8 | C9 | C5 | 179.7° | 179.6° |
| N2 | C8 | C5 | C6 | 3.8° | 179.7° |
| N2 | C8 | C5 | C4 | 173.8° | 0.4° |
| N2 | C8 | C9 | H11 | 179.8° | 179.8° |
| S | C9 | C8 | H11 | 180.0° | 179.9° |
| S | C9 | C8 | C5 | 179.5° | 179.9° |
| C9 | C8 | C5 | C6 | 176.6° | 0.1° |
| C9 | C8 | C5 | C4 | 5.8° | 180.0° |
| C8 | C5 | C6 | C4 | 177.6° | 179.9° |
| C8 | C5 | C6 | C7 | 176.6° | 180.0° |
| C8 | C5 | C4 | C3 | 176.5° | 179.9° |
| C8 | C5 | C4 | H3 | 3.5° | 0.3° |
| C8 | C5 | C6 | H4 | 3.4° | 0.1° |
| C5 | C8 | C9 | H11 | 0.5° | 0.2° |
| C5 | C6 | C7 | H4 | 180.0° | 179.9° |
| C5 | C6 | C7 | C2 | 0.3° | 0.0° |
| C6 | C5 | C4 | C3 | 1.1° | 0.0° |
| C6 | C5 | C4 | H3 | 178.8° | 179.7° |
| C5 | C6 | C7 | H5 | 179.7° | 180.0° |
| C7 | C6 | C5 | C4 | 1.0° | 0.0° |
| C6 | C7 | C2 | H5 | 180.0° | 180.0° |
| C6 | C7 | C2 | C3 | 0.2° | 0.1° |
| C6 | C7 | C2 | N | 179.4° | 180.0° |
| C5 | C4 | C3 | H3 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.6° | 0.1° |
| C4 | C5 | C6 | H4 | 179.0° | 179.9° |
| C5 | C4 | C3 | H10 | 179.5° | 179.7° |
| C7 | C2 | C3 | C4 | 0.1° | 0.1° |
| C7 | C2 | C3 | N | 179.1° | 180.0° |
| C7 | C2 | N | C1 | 173.5° | 144.9° |
| C2 | C7 | C6 | H4 | 179.7° | 179.9° |
| C7 | C2 | N | H6 | 6.6° | 35.1° |
| C7 | C2 | C3 | H10 | 179.8° | 179.7° |
| C4 | C3 | C2 | H10 | 180.0° | 179.8° |
| C4 | C3 | C2 | N | 179.3° | 179.9° |
| C3 | C2 | N | C1 | 7.4° | 35.1° |
| C2 | C3 | C4 | H3 | 179.4° | 179.7° |
| C3 | C2 | C7 | H5 | 179.8° | 180.0° |
| C3 | C2 | N | H6 | 172.6° | 144.9° |
| C2 | N | C1 | H6 | 180.0° | 180.0° |
| C2 | N | C1 | C | 180.0° | 175.4° |
| C2 | N | C1 | O | 1.0° | 4.6° |
| N | C2 | C7 | H5 | 0.6° | 0.0° |
| N | C2 | C3 | H10 | 0.7° | 0.3° |
| N | C1 | C | O | 179.0° | 180.0° |
| N | C1 | C | H7 | 179.0° | 0.1° |
| N | C1 | C | H8 | 61.0° | 120.0° |
| N | C1 | C | H9 | 59.0° | 120.0° |
| C | C1 | N | H6 | 0.0° | 4.6° |
| C1 | C | H7 | H8 | 120.0° | 120.0° |
| C1 | C | H7 | H9 | 120.0° | 119.9° |
| C1 | C | H8 | H9 | 120.0° | 120.0° |
| O | C1 | N | H6 | 179.0° | 175.4° |
| O | C1 | C | H7 | 0.0° | 180.0° |
| O | C1 | C | H8 | 120.0° | 60.0° |
| O | C1 | C | H9 | 120.0° | 60.0° |
| H3 | C4 | C3 | H10 | 0.6° | 0.0° |
| H4 | C6 | C7 | H5 | 0.3° | 0.0° |
| H7 | C | H8 | H9 | 120.0° | 120.0° |
