CX4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAP | CAF | sing | 1.53Å | 1.53Å | |
| CAG | CAF | sing | 1.53Å | 1.53Å | |
| CAF | HAF | sing | 1.09Å | 1.10Å | |
| CAF | HAFA | sing | 1.09Å | 1.10Å | |
| CAP | CAG | sing | 1.53Å | 1.53Å | |
| CAG | HAG | sing | 1.09Å | 1.10Å | |
| CAG | HAGA | sing | 1.09Å | 1.10Å | |
| CAH | CAP | sing | 1.53Å | 1.53Å | |
| CAP | HAP | sing | 1.09Å | 1.10Å | |
| NAK | CAH | sing | 1.46Å | 1.47Å | |
| CAH | HAH | sing | 1.09Å | 1.10Å | |
| CAH | HAHA | sing | 1.09Å | 1.10Å | |
| C6 | NAK | sing | 1.38Å | 1.34Å | |
| NAK | HNAK | sing | 0.97Å | 1.00Å | |
| C5 | C6 | doub | 1.42Å | 1.40Å | Aromatic |
| N1 | C6 | sing | 1.33Å | 1.35Å | Aromatic |
| C4 | C5 | sing | 1.42Å | 1.40Å | Aromatic |
| C5 | CAD | sing | 1.40Å | 1.40Å | Aromatic |
| CAB | CAD | doub | 1.36Å | 1.40Å | Aromatic |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAL | CAB | sing | 1.39Å | 1.40Å | Aromatic |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CLAA | CAL | sing | 1.74Å | 1.72Å | |
| CAE | CAL | doub | 1.36Å | 1.39Å | Aromatic |
| CAE | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| N3 | C4 | doub | 1.34Å | 1.34Å | Aromatic |
| N3 | C2 | sing | 1.31Å | 1.32Å | Aromatic |
| C2 | N1 | doub | 1.32Å | 1.33Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAP | CAF | CAG | 59.9° | 60.0° |
| CAP | CAF | HAF | 131.0° | 117.5° |
| CAP | CAF | HAFA | 136.1° | 117.5° |
| CAF | CAP | CAG | 60.2° | 60.0° |
| CAF | CAP | CAH | 114.6° | 117.5° |
| CAF | CAP | HAP | 135.4° | 117.5° |
| CAG | CAF | HAF | 130.9° | 117.5° |
| CAG | CAF | HAFA | 136.0° | 117.5° |
| CAF | CAG | CAP | 59.9° | 60.0° |
| CAF | CAG | HAG | 130.9° | 117.5° |
| CAF | CAG | HAGA | 136.1° | 117.5° |
| HAF | CAF | HAFA | 74.7° | 115.5° |
| CAP | CAG | HAG | 130.9° | 117.5° |
| CAP | CAG | HAGA | 136.0° | 117.6° |
| CAG | CAP | CAH | 115.2° | 117.5° |
| CAG | CAP | HAP | 134.8° | 117.5° |
| HAG | CAG | HAGA | 74.7° | 115.6° |
| CAH | CAP | HAP | 96.0° | 115.6° |
| CAP | CAH | NAK | 109.1° | 109.5° |
| CAP | CAH | HAH | 109.6° | 109.4° |
| CAP | CAH | HAHA | 109.7° | 109.5° |
| NAK | CAH | HAH | 109.6° | 109.4° |
| NAK | CAH | HAHA | 109.7° | 109.5° |
| CAH | NAK | C6 | 122.3° | 120.0° |
| CAH | NAK | HNAK | 105.4° | 120.0° |
| HAH | CAH | HAHA | 109.2° | 109.5° |
| C6 | NAK | HNAK | 105.4° | 120.0° |
| NAK | C6 | C5 | 121.7° | 120.9° |
| NAK | C6 | N1 | 119.8° | 120.9° |
| C5 | C6 | N1 | 118.6° | 118.2° |
| C6 | C5 | C4 | 117.7° | 118.2° |
| C6 | C5 | CAD | 122.4° | 122.1° |
| C6 | N1 | C2 | 121.5° | 121.5° |
| C4 | C5 | CAD | 119.9° | 119.7° |
| C5 | C4 | CAE | 119.8° | 119.3° |
| C5 | C4 | N3 | 120.3° | 118.7° |
| C5 | CAD | CAB | 120.2° | 119.5° |
| C5 | CAD | HAD | 119.9° | 120.3° |
| CAB | CAD | HAD | 119.9° | 120.2° |
| CAD | CAB | CAL | 119.4° | 120.9° |
| CAD | CAB | HAB | 120.3° | 119.6° |
| CAL | CAB | HAB | 120.3° | 119.6° |
| CAB | CAL | CLAA | 121.2° | 119.5° |
| CAB | CAL | CAE | 120.6° | 121.0° |
| CLAA | CAL | CAE | 118.2° | 119.5° |
| CAL | CAE | C4 | 120.1° | 119.6° |
| CAL | CAE | HAE | 120.0° | 120.2° |
| C4 | CAE | HAE | 120.0° | 120.2° |
| CAE | C4 | N3 | 119.8° | 122.0° |
| C4 | N3 | C2 | 120.0° | 120.4° |
| N3 | C2 | N1 | 121.9° | 123.0° |
| N3 | C2 | H2 | 119.1° | 118.5° |
| N1 | C2 | H2 | 119.0° | 118.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAP | CAF | CAG | HAF | 120.0° | 107.6° |
| CAP | CAF | CAG | HAFA | 126.7° | 107.5° |
| CAP | CAF | HAF | HAFA | 138.6° | 145.8° |
| CAF | CAP | CAG | CAH | 105.1° | 107.5° |
| CAF | CAP | CAG | HAP | 125.9° | 107.5° |
| CAF | CAP | CAG | HAG | 120.0° | 107.5° |
| CAF | CAP | CAG | HAGA | 126.7° | 107.4° |
| CAF | CAP | CAH | HAP | 146.6° | 145.7° |
| CAF | CAP | CAH | NAK | 150.1° | 175.0° |
| CAF | CAP | CAH | HAH | 89.9° | 55.0° |
| CAF | CAP | CAH | HAHA | 30.0° | 65.0° |
| CAG | CAF | HAF | HAFA | 138.6° | 145.5° |
| CAF | CAG | HAG | HAGA | 138.7° | 145.7° |
| HAF | CAF | CAG | HAG | 0.1° | 145.0° |
| HAF | CAF | CAG | HAGA | 113.3° | 0.0° |
| HAF | CAF | CAP | CAH | 13.9° | 145.0° |
| HAF | CAF | CAP | HAP | 114.9° | 0.0° |
| HAFA | CAF | CAG | HAG | 113.3° | 0.1° |
| HAFA | CAF | CAG | HAGA | 0.0° | 144.9° |
| HAFA | CAF | CAP | CAH | 127.2° | 0.0° |
| HAFA | CAF | CAP | HAP | 1.5° | 145.1° |
| CAP | CAG | HAG | HAGA | 138.6° | 145.8° |
| CAG | CAP | CAH | HAP | 146.3° | 145.7° |
| CAG | CAP | CAH | NAK | 83.0° | 116.4° |
| CAG | CAP | CAH | HAH | 157.0° | 123.7° |
| CAG | CAP | CAH | HAHA | 37.1° | 3.6° |
| HAG | CAG | CAP | CAH | 14.9° | 0.0° |
| HAG | CAG | CAP | HAP | 114.1° | 145.0° |
| HAGA | CAG | CAP | CAH | 128.2° | 145.1° |
| HAGA | CAG | CAP | HAP | 0.8° | 0.1° |
| CAP | CAH | NAK | HAH | 120.0° | 119.9° |
| CAP | CAH | NAK | HAHA | 120.2° | 120.0° |
| CAP | CAH | HAH | HAHA | 120.2° | 120.0° |
| CAP | CAH | NAK | C6 | 89.2° | 180.0° |
| CAP | CAH | NAK | HNAK | 150.8° | 0.1° |
| HAP | CAP | CAH | NAK | 63.3° | 29.2° |
| HAP | CAP | CAH | HAH | 56.7° | 90.7° |
| HAP | CAP | CAH | HAHA | 176.5° | 149.3° |
| NAK | CAH | HAH | HAHA | 120.1° | 120.0° |
| CAH | NAK | C6 | HNAK | 120.0° | 179.9° |
| CAH | NAK | C6 | C5 | 177.6° | 180.0° |
| CAH | NAK | C6 | N1 | 1.8° | 0.3° |
| HAH | CAH | NAK | C6 | 30.8° | 60.1° |
| HAH | CAH | NAK | HNAK | 89.2° | 120.0° |
| HAHA | CAH | NAK | C6 | 150.6° | 59.9° |
| HAHA | CAH | NAK | HNAK | 30.7° | 120.0° |
| NAK | C6 | C5 | N1 | 179.4° | 179.7° |
| NAK | C6 | C5 | C4 | 179.5° | 179.9° |
| NAK | C6 | C5 | CAD | 0.9° | 0.0° |
| NAK | C6 | N1 | C2 | 179.5° | 179.8° |
| HNAK | NAK | C6 | C5 | 62.4° | 0.1° |
| HNAK | NAK | C6 | N1 | 118.2° | 179.8° |
| C6 | C5 | C4 | CAD | 179.6° | 180.0° |
| C6 | C5 | CAD | CAB | 179.4° | 180.0° |
| C6 | C5 | CAD | HAD | 0.6° | 0.1° |
| C6 | C5 | C4 | CAE | 179.8° | 180.0° |
| C6 | C5 | C4 | N3 | 0.1° | 0.0° |
| C5 | C6 | N1 | C2 | 0.1° | 0.5° |
| N1 | C6 | C5 | C4 | 0.2° | 0.3° |
| N1 | C6 | C5 | CAD | 179.8° | 179.7° |
| C6 | N1 | C2 | N3 | 0.1° | 0.4° |
| C6 | N1 | C2 | H2 | 179.9° | 179.7° |
| C4 | C5 | CAD | CAB | 0.2° | 0.0° |
| C4 | C5 | CAD | HAD | 179.8° | 179.9° |
| C5 | C4 | CAE | CAL | 0.2° | 0.0° |
| C5 | C4 | CAE | N3 | 179.9° | 180.0° |
| C5 | C4 | CAE | HAE | 179.8° | 179.9° |
| C5 | C4 | N3 | C2 | 0.0° | 0.1° |
| C5 | CAD | CAB | HAD | 180.0° | 179.9° |
| C5 | CAD | CAB | CAL | 0.4° | 0.0° |
| C5 | CAD | CAB | HAB | 179.6° | 180.0° |
| CAD | C5 | C4 | CAE | 0.1° | 0.0° |
| CAD | C5 | C4 | N3 | 179.7° | 180.0° |
| CAD | CAB | CAL | HAB | 180.0° | 180.0° |
| CAD | CAB | CAL | CLAA | 179.2° | 180.0° |
| CAD | CAB | CAL | CAE | 0.3° | 0.0° |
| HAD | CAD | CAB | CAL | 179.6° | 179.9° |
| HAD | CAD | CAB | HAB | 0.4° | 0.1° |
| CAB | CAL | CLAA | CAE | 179.6° | 180.0° |
| CAB | CAL | CAE | C4 | 0.0° | 0.1° |
| CAB | CAL | CAE | HAE | 180.0° | 179.9° |
| HAB | CAB | CAL | CLAA | 0.8° | 0.0° |
| HAB | CAB | CAL | CAE | 179.7° | 180.0° |
| CLAA | CAL | CAE | C4 | 179.5° | 180.0° |
| CLAA | CAL | CAE | HAE | 0.5° | 0.1° |
| CAL | CAE | C4 | HAE | 180.0° | 179.9° |
| CAL | CAE | C4 | N3 | 179.7° | 180.0° |
| CAE | C4 | N3 | C2 | 179.9° | 179.9° |
| HAE | CAE | C4 | N3 | 0.3° | 0.1° |
| C4 | N3 | C2 | N1 | 0.1° | 0.2° |
| C4 | N3 | C2 | H2 | 179.9° | 180.0° |
| N3 | C2 | N1 | H2 | 180.0° | 179.8° |
