CJ3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2X | N1X | doub | 1.29Å | 1.34Å | |
| C2X | C1X | sing | 1.46Å | 1.41Å | |
| N1X | N2X | sing | 1.40Å | 1.39Å | |
| C8X | C1X | sing | 1.40Å | 1.40Å | Aromatic |
| C8X | C7X | doub | 1.38Å | 1.39Å | Aromatic |
| N3X | C3X | sing | 1.35Å | 1.45Å | |
| C1X | C4X | doub | 1.41Å | 1.41Å | Aromatic |
| N2X | C3X | sing | 1.35Å | 1.44Å | |
| N2X | B1X | sing | 1.53Å | 1.54Å | |
| C7X | C6X | sing | 1.39Å | 1.39Å | Aromatic |
| C3X | S1X | doub | 1.71Å | 1.77Å | |
| C4X | B1X | sing | 1.58Å | 1.50Å | |
| C4X | C5X | sing | 1.38Å | 1.39Å | Aromatic |
| B1X | O1X | sing | 1.42Å | 1.55Å | |
| C6X | C5X | doub | 1.38Å | 1.39Å | Aromatic |
| C5X | H1 | sing | 1.08Å | 1.08Å | |
| C6X | H2 | sing | 1.08Å | 1.08Å | |
| C7X | H3 | sing | 1.08Å | 1.08Å | |
| C8X | H4 | sing | 1.08Å | 1.08Å | |
| C2X | H5 | sing | 1.08Å | 1.08Å | |
| N3X | H6 | sing | 0.97Å | 1.00Å | |
| N3X | H7 | sing | 0.97Å | 1.00Å | |
| O1X | H8 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N1X | C2X | C1X | 123.5° | 123.8° |
| C2X | N1X | N2X | 121.9° | 122.7° |
| N1X | C2X | H5 | 118.3° | 118.1° |
| C2X | C1X | C8X | 118.9° | 121.7° |
| C2X | C1X | C4X | 120.4° | 119.5° |
| C1X | C2X | H5 | 118.3° | 118.1° |
| N1X | N2X | C3X | 116.0° | 121.9° |
| N1X | N2X | B1X | 119.2° | 116.5° |
| C1X | C8X | C7X | 118.3° | 119.7° |
| C8X | C1X | C4X | 120.7° | 118.8° |
| C1X | C8X | H4 | 120.8° | 120.2° |
| C8X | C7X | C6X | 122.0° | 121.0° |
| C8X | C7X | H3 | 119.0° | 119.5° |
| C7X | C8X | H4 | 120.8° | 120.2° |
| N3X | C3X | N2X | 117.9° | 120.0° |
| N3X | C3X | S1X | 120.4° | 120.0° |
| C3X | N3X | H6 | 120.0° | 120.0° |
| C3X | N3X | H7 | 120.0° | 120.0° |
| C1X | C4X | B1X | 119.6° | 116.4° |
| C1X | C4X | C5X | 119.2° | 120.9° |
| C3X | N2X | B1X | 124.7° | 121.7° |
| N2X | C3X | S1X | 121.5° | 120.0° |
| N2X | B1X | C4X | 115.2° | 113.7° |
| N2X | B1X | O1X | 119.0° | 123.2° |
| C7X | C6X | C5X | 119.0° | 120.4° |
| C7X | C6X | H2 | 120.5° | 119.8° |
| C6X | C7X | H3 | 119.0° | 119.5° |
| B1X | C4X | C5X | 121.1° | 122.7° |
| C4X | B1X | O1X | 116.4° | 123.1° |
| C4X | C5X | C6X | 120.7° | 119.2° |
| C4X | C5X | H1 | 119.7° | 120.4° |
| B1X | O1X | H8 | 109.5° | 114.0° |
| C6X | C5X | H1 | 119.6° | 120.4° |
| C5X | C6X | H2 | 120.5° | 119.8° |
| H6 | N3X | H7 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1X | C2X | C1X | H5 | 180.0° | 179.8° |
| N1X | C2X | C1X | C8X | 179.3° | 168.0° |
| N1X | C2X | C1X | C4X | 4.2° | 12.1° |
| C2X | N1X | N2X | C3X | 179.6° | 156.8° |
| C2X | N1X | N2X | B1X | 4.9° | 22.9° |
| C1X | C2X | N1X | N2X | 6.0° | 0.3° |
| C2X | C1X | C8X | C4X | 176.4° | 179.8° |
| C2X | C1X | C8X | C7X | 176.1° | 179.5° |
| C2X | C1X | C4X | B1X | 1.6° | 0.5° |
| C2X | C1X | C4X | C5X | 178.5° | 179.5° |
| C2X | C1X | C8X | H4 | 3.9° | 0.4° |
| N1X | N2X | C3X | N3X | 6.1° | 0.0° |
| N1X | N2X | C3X | B1X | 175.3° | 179.6° |
| N1X | N2X | C3X | S1X | 179.0° | 180.0° |
| N1X | N2X | B1X | C4X | 2.3° | 31.5° |
| N1X | N2X | B1X | O1X | 147.6° | 148.3° |
| N2X | N1X | C2X | H5 | 174.1° | 179.5° |
| C1X | C8X | C7X | H4 | 180.0° | 179.9° |
| C1X | C8X | C7X | C6X | 1.5° | 0.1° |
| C8X | C1X | C4X | B1X | 178.0° | 179.6° |
| C8X | C1X | C4X | C5X | 2.1° | 0.3° |
| C1X | C8X | C7X | H3 | 178.5° | 180.0° |
| C8X | C1X | C2X | H5 | 0.7° | 11.8° |
| C7X | C8X | C1X | C4X | 0.4° | 0.3° |
| C8X | C7X | C6X | H3 | 180.0° | 180.0° |
| C8X | C7X | C6X | C5X | 0.1° | 0.1° |
| C8X | C7X | C6X | H2 | 179.9° | 179.9° |
| N3X | C3X | N2X | S1X | 174.9° | 180.0° |
| N3X | C3X | N2X | B1X | 169.2° | 179.6° |
| C3X | N3X | H6 | H7 | 179.9° | 179.9° |
| C1X | C4X | B1X | N2X | 0.8° | 19.9° |
| C1X | C4X | B1X | C5X | 179.9° | 179.9° |
| C1X | C4X | B1X | O1X | 147.0° | 159.8° |
| C1X | C4X | C5X | C6X | 3.5° | 0.1° |
| C1X | C4X | C5X | H1 | 176.5° | 179.8° |
| C4X | C1X | C8X | H4 | 179.7° | 179.8° |
| C4X | C1X | C2X | H5 | 175.8° | 168.0° |
| C3X | N2X | B1X | C4X | 177.4° | 148.2° |
| C3X | N2X | B1X | O1X | 37.2° | 32.1° |
| N2X | C3X | N3X | H6 | 175.0° | 0.0° |
| N2X | C3X | N3X | H7 | 5.0° | 179.9° |
| B1X | N2X | C3X | S1X | 5.7° | 0.4° |
| N2X | B1X | C4X | O1X | 146.3° | 179.7° |
| N2X | B1X | C4X | C5X | 179.3° | 160.0° |
| N2X | B1X | O1X | H8 | 180.0° | 0.3° |
| C7X | C6X | C5X | C4X | 2.4° | 0.1° |
| C7X | C6X | C5X | H2 | 180.0° | 180.0° |
| C7X | C6X | C5X | H1 | 177.6° | 179.9° |
| C6X | C7X | C8X | H4 | 178.5° | 180.0° |
| S1X | C3X | N3X | H6 | 0.0° | 180.0° |
| S1X | C3X | N3X | H7 | 180.0° | 0.1° |
| B1X | C4X | C5X | C6X | 176.6° | 179.8° |
| B1X | C4X | C5X | H1 | 3.4° | 0.2° |
| C4X | B1X | O1X | H8 | 35.0° | 180.0° |
| C5X | C4X | B1X | O1X | 33.1° | 20.2° |
| C4X | C5X | C6X | H1 | 180.0° | 180.0° |
| C4X | C5X | C6X | H2 | 177.6° | 179.9° |
| C5X | C6X | C7X | H3 | 179.8° | 179.9° |
| H1 | C5X | C6X | H2 | 2.4° | 0.1° |
| H2 | C6X | C7X | H3 | 0.2° | 0.2° |
| H3 | C7X | C8X | H4 | 1.5° | 0.0° |
