S1J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O2 | C13 | doub | 1.21Å | 1.25Å | |
| O1 | C13 | sing | 1.35Å | 1.25Å | |
| C13 | C10 | sing | 1.47Å | 1.51Å | |
| C10 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C10 | C9 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | N3 | sing | 1.40Å | 1.38Å | |
| C12 | C7 | doub | 1.40Å | 1.41Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.42Å | Aromatic |
| C7 | N2 | sing | 1.39Å | 1.38Å | |
| N2 | C6 | sing | 1.46Å | 1.45Å | |
| C6 | C3 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C2 | C1 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | N1 | doub | 1.32Å | 1.34Å | Aromatic |
| C1 | C5 | doub | 1.38Å | 1.37Å | Aromatic |
| N1 | C5 | sing | 1.32Å | 1.33Å | Aromatic |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| N3 | H2 | sing | 0.97Å | 1.00Å | |
| C4 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | H5 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C2 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| N2 | H12 | sing | 0.97Å | 1.00Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O2 | C13 | O1 | 124.4° | 120.0° |
| O2 | C13 | C10 | 117.1° | 120.0° |
| O1 | C13 | C10 | 118.5° | 120.0° |
| C13 | O1 | H13 | 109.5° | 117.0° |
| C13 | C10 | C11 | 118.8° | 120.1° |
| C13 | C10 | C9 | 121.0° | 120.0° |
| C11 | C10 | C9 | 120.2° | 119.9° |
| C10 | C11 | C12 | 120.6° | 119.8° |
| C10 | C11 | H9 | 119.7° | 120.1° |
| C10 | C9 | C8 | 120.4° | 120.1° |
| C10 | C9 | H11 | 119.8° | 120.0° |
| C11 | C12 | N3 | 119.7° | 120.0° |
| C11 | C12 | C7 | 119.5° | 120.0° |
| C12 | C11 | H9 | 119.7° | 120.1° |
| C9 | C8 | C7 | 120.1° | 120.1° |
| C9 | C8 | H7 | 119.9° | 120.0° |
| C8 | C9 | H11 | 119.8° | 119.9° |
| N3 | C12 | C7 | 120.7° | 120.0° |
| C12 | N3 | H1 | 109.5° | 120.0° |
| C12 | N3 | H2 | 109.5° | 120.0° |
| C12 | C7 | C8 | 119.1° | 120.1° |
| C12 | C7 | N2 | 119.9° | 120.0° |
| C8 | C7 | N2 | 121.0° | 119.9° |
| C7 | C8 | H7 | 119.9° | 119.9° |
| C7 | N2 | C6 | 125.6° | 120.0° |
| C7 | N2 | H12 | 105.3° | 120.0° |
| N2 | C6 | C3 | 112.7° | 109.5° |
| N2 | C6 | H5 | 108.6° | 109.5° |
| N2 | C6 | H6 | 108.7° | 109.5° |
| C6 | N2 | H12 | 105.3° | 120.0° |
| C6 | C3 | C2 | 121.0° | 120.4° |
| C6 | C3 | C4 | 121.3° | 120.4° |
| C3 | C6 | H5 | 108.7° | 109.4° |
| C3 | C6 | H6 | 108.7° | 109.5° |
| C2 | C3 | C4 | 117.7° | 119.2° |
| C3 | C2 | C1 | 119.6° | 118.4° |
| C3 | C2 | H10 | 120.2° | 120.8° |
| C3 | C4 | N1 | 123.3° | 120.8° |
| C3 | C4 | H3 | 118.4° | 119.6° |
| C2 | C1 | C5 | 118.8° | 119.2° |
| C2 | C1 | H8 | 120.6° | 120.4° |
| C1 | C2 | H10 | 120.2° | 120.8° |
| C4 | N1 | C5 | 118.2° | 121.7° |
| N1 | C4 | H3 | 118.3° | 119.6° |
| C1 | C5 | N1 | 122.4° | 120.8° |
| C1 | C5 | H4 | 118.8° | 119.7° |
| C5 | C1 | H8 | 120.6° | 120.5° |
| N1 | C5 | H4 | 118.8° | 119.6° |
| H1 | N3 | H2 | 109.4° | 120.0° |
| H5 | C6 | H6 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O2 | C13 | O1 | C10 | 178.5° | 180.0° |
| O2 | C13 | C10 | C11 | 18.2° | 0.0° |
| O2 | C13 | C10 | C9 | 160.3° | 179.7° |
| O2 | C13 | O1 | H13 | 0.0° | 0.0° |
| O1 | C13 | C10 | C11 | 163.2° | 179.9° |
| O1 | C13 | C10 | C9 | 18.4° | 0.3° |
| C13 | C10 | C11 | C9 | 178.5° | 179.7° |
| C13 | C10 | C11 | C12 | 179.1° | 180.0° |
| C13 | C10 | C9 | C8 | 179.0° | 180.0° |
| C13 | C10 | C11 | H9 | 0.9° | 0.4° |
| C13 | C10 | C9 | H11 | 1.0° | 0.3° |
| C10 | C13 | O1 | H13 | 178.5° | 180.0° |
| C10 | C11 | C12 | H9 | 180.0° | 179.6° |
| C11 | C10 | C9 | C8 | 0.6° | 0.4° |
| C10 | C11 | C12 | N3 | 179.4° | 180.0° |
| C10 | C11 | C12 | C7 | 0.5° | 0.1° |
| C11 | C10 | C9 | H11 | 179.4° | 180.0° |
| C9 | C10 | C11 | C12 | 0.7° | 0.4° |
| C10 | C9 | C8 | H11 | 180.0° | 179.6° |
| C10 | C9 | C8 | C7 | 0.3° | 0.1° |
| C10 | C9 | C8 | H7 | 179.8° | 180.0° |
| C9 | C10 | C11 | H9 | 179.3° | 180.0° |
| C11 | C12 | N3 | C7 | 179.8° | 179.9° |
| C11 | C12 | C7 | C8 | 0.2° | 0.2° |
| C11 | C12 | C7 | N2 | 179.4° | 180.0° |
| C11 | C12 | N3 | H1 | 180.0° | 0.1° |
| C11 | C12 | N3 | H2 | 60.0° | 180.0° |
| C9 | C8 | C7 | C12 | 0.1° | 0.2° |
| C9 | C8 | C7 | H7 | 180.0° | 179.9° |
| C9 | C8 | C7 | N2 | 179.5° | 180.0° |
| N3 | C12 | C7 | C8 | 179.6° | 179.7° |
| N3 | C12 | C7 | N2 | 0.8° | 0.0° |
| C12 | N3 | H1 | H2 | 120.0° | 180.0° |
| N3 | C12 | C11 | H9 | 0.7° | 0.4° |
| C12 | C7 | C8 | N2 | 179.6° | 179.8° |
| C12 | C7 | N2 | C6 | 155.2° | 179.7° |
| C7 | C12 | N3 | H1 | 0.2° | 180.0° |
| C7 | C12 | N3 | H2 | 120.2° | 0.1° |
| C12 | C7 | C8 | H7 | 179.9° | 179.7° |
| C7 | C12 | C11 | H9 | 179.5° | 179.7° |
| C12 | C7 | N2 | H12 | 82.6° | 0.2° |
| C8 | C7 | N2 | C6 | 25.2° | 0.1° |
| C7 | C8 | C9 | H11 | 179.7° | 179.7° |
| C8 | C7 | N2 | H12 | 97.0° | 180.0° |
| C7 | N2 | C6 | H12 | 122.2° | 179.9° |
| C7 | N2 | C6 | C3 | 72.7° | 180.0° |
| C7 | N2 | C6 | H5 | 47.8° | 60.1° |
| C7 | N2 | C6 | H6 | 166.8° | 59.9° |
| N2 | C7 | C8 | H7 | 0.5° | 0.0° |
| N2 | C6 | C3 | H5 | 120.5° | 119.9° |
| N2 | C6 | C3 | H6 | 120.5° | 120.1° |
| N2 | C6 | C3 | C2 | 46.8° | 90.0° |
| N2 | C6 | C3 | C4 | 133.9° | 89.9° |
| N2 | C6 | H5 | H6 | 118.5° | 120.1° |
| C6 | C3 | C2 | C4 | 179.4° | 180.0° |
| C6 | C3 | C2 | C1 | 180.0° | 180.0° |
| C6 | C3 | C4 | N1 | 179.8° | 180.0° |
| C6 | C3 | C4 | H3 | 0.2° | 0.1° |
| C3 | C6 | H5 | H6 | 118.5° | 120.0° |
| C6 | C3 | C2 | H10 | 0.0° | 0.1° |
| C3 | C6 | N2 | H12 | 165.1° | 0.1° |
| C3 | C2 | C1 | H10 | 180.0° | 179.9° |
| C2 | C3 | C4 | N1 | 0.4° | 0.0° |
| C3 | C2 | C1 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | H3 | 179.6° | 180.0° |
| C2 | C3 | C6 | H5 | 167.2° | 150.0° |
| C2 | C3 | C6 | H6 | 73.7° | 30.1° |
| C3 | C2 | C1 | H8 | 179.6° | 180.0° |
| C4 | C3 | C2 | C1 | 0.6° | 0.0° |
| C3 | C4 | N1 | H3 | 180.0° | 179.9° |
| C3 | C4 | N1 | C5 | 0.0° | 0.0° |
| C4 | C3 | C6 | H5 | 13.4° | 30.0° |
| C4 | C3 | C6 | H6 | 105.6° | 150.0° |
| C4 | C3 | C2 | H10 | 179.4° | 180.0° |
| C2 | C1 | C5 | H8 | 180.0° | 180.0° |
| C2 | C1 | C5 | N1 | 0.0° | 0.0° |
| C2 | C1 | C5 | H4 | 180.0° | 180.0° |
| C4 | N1 | C5 | C1 | 0.2° | 0.0° |
| C4 | N1 | C5 | H4 | 179.8° | 180.0° |
| C1 | C5 | N1 | H4 | 180.0° | 180.0° |
| C5 | C1 | C2 | H10 | 179.7° | 180.0° |
| C5 | N1 | C4 | H3 | 180.0° | 179.9° |
| N1 | C5 | C1 | H8 | 180.0° | 180.0° |
| H4 | C5 | C1 | H8 | 0.0° | 0.0° |
| H5 | C6 | N2 | H12 | 74.4° | 120.0° |
| H6 | C6 | N2 | H12 | 44.6° | 120.0° |
| H7 | C8 | C9 | H11 | 0.2° | 0.3° |
| H8 | C1 | C2 | H10 | 0.4° | 0.0° |
