3H2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAD | CAF | doub | 1.38Å | 1.37Å | Aromatic |
| CAD | CAB | sing | 1.38Å | 1.37Å | Aromatic |
| CAF | CAK | sing | 1.38Å | 1.38Å | Aromatic |
| CAI | CAJ | sing | 1.53Å | 1.52Å | |
| CAI | CAH | sing | 1.53Å | 1.52Å | |
| CAB | CAC | doub | 1.38Å | 1.36Å | Aromatic |
| CAK | CAJ | sing | 1.51Å | 1.52Å | |
| CAK | CAE | doub | 1.38Å | 1.38Å | Aromatic |
| CAG | CAH | sing | 1.53Å | 1.50Å | |
| CAG | CAA | sing | 1.53Å | 1.48Å | |
| CAE | CAC | sing | 1.38Å | 1.37Å | Aromatic |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAG | H4 | sing | 1.09Å | 1.10Å | |
| CAG | H5 | sing | 1.09Å | 1.10Å | |
| CAH | H6 | sing | 1.09Å | 1.10Å | |
| CAH | H7 | sing | 1.09Å | 1.10Å | |
| CAI | H8 | sing | 1.09Å | 1.10Å | |
| CAI | H9 | sing | 1.09Å | 1.10Å | |
| CAJ | H10 | sing | 1.09Å | 1.10Å | |
| CAJ | H11 | sing | 1.09Å | 1.10Å | |
| CAE | H12 | sing | 1.08Å | 1.08Å | |
| CAC | H13 | sing | 1.08Å | 1.08Å | |
| CAB | H14 | sing | 1.08Å | 1.08Å | |
| CAD | H15 | sing | 1.08Å | 1.08Å | |
| CAF | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | CAD | CAB | 119.9° | 120.0° |
| CAD | CAF | CAK | 120.8° | 120.0° |
| CAF | CAD | H15 | 120.0° | 120.0° |
| CAD | CAF | H16 | 119.6° | 120.0° |
| CAD | CAB | CAC | 120.0° | 120.0° |
| CAD | CAB | H14 | 120.0° | 120.0° |
| CAB | CAD | H15 | 120.0° | 120.0° |
| CAF | CAK | CAJ | 122.4° | 120.0° |
| CAF | CAK | CAE | 118.2° | 120.0° |
| CAK | CAF | H16 | 119.6° | 120.0° |
| CAJ | CAI | CAH | 113.7° | 109.5° |
| CAI | CAJ | CAK | 114.5° | 109.4° |
| CAJ | CAI | H8 | 108.4° | 109.5° |
| CAJ | CAI | H9 | 108.4° | 109.5° |
| CAI | CAJ | H10 | 108.2° | 109.5° |
| CAI | CAJ | H11 | 108.2° | 109.4° |
| CAI | CAH | CAG | 110.2° | 109.5° |
| CAI | CAH | H6 | 109.3° | 109.5° |
| CAI | CAH | H7 | 109.3° | 109.5° |
| CAH | CAI | H8 | 108.4° | 109.4° |
| CAH | CAI | H9 | 108.4° | 109.4° |
| CAB | CAC | CAE | 119.9° | 120.0° |
| CAB | CAC | H13 | 120.1° | 120.0° |
| CAC | CAB | H14 | 120.0° | 120.0° |
| CAJ | CAK | CAE | 119.4° | 120.0° |
| CAK | CAJ | H10 | 108.2° | 109.5° |
| CAK | CAJ | H11 | 108.2° | 109.5° |
| CAK | CAE | CAC | 121.2° | 120.0° |
| CAK | CAE | H12 | 119.4° | 120.0° |
| CAH | CAG | CAA | 112.7° | 109.5° |
| CAH | CAG | H4 | 108.6° | 109.5° |
| CAH | CAG | H5 | 108.7° | 109.5° |
| CAG | CAH | H6 | 109.3° | 109.5° |
| CAG | CAH | H7 | 109.3° | 109.5° |
| CAG | CAA | H1 | 109.5° | 109.4° |
| CAG | CAA | H2 | 109.5° | 109.4° |
| CAG | CAA | H3 | 109.5° | 109.4° |
| CAA | CAG | H4 | 108.7° | 109.5° |
| CAA | CAG | H5 | 108.7° | 109.5° |
| CAC | CAE | H12 | 119.4° | 120.0° |
| CAE | CAC | H13 | 120.1° | 120.0° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.4° | 109.6° |
| H4 | CAG | H5 | 109.4° | 109.4° |
| H6 | CAH | H7 | 109.5° | 109.5° |
| H8 | CAI | H9 | 109.5° | 109.4° |
| H10 | CAJ | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAF | CAD | CAB | H15 | 180.0° | 179.5° |
| CAD | CAF | CAK | H16 | 180.0° | 179.4° |
| CAF | CAD | CAB | CAC | 1.6° | 0.3° |
| CAD | CAF | CAK | CAJ | 178.2° | 179.7° |
| CAD | CAF | CAK | CAE | 0.1° | 0.6° |
| CAF | CAD | CAB | H14 | 178.4° | 179.7° |
| CAB | CAD | CAF | CAK | 0.6° | 0.6° |
| CAD | CAB | CAC | H14 | 180.0° | 180.0° |
| CAD | CAB | CAC | CAE | 2.0° | 0.0° |
| CAD | CAB | CAC | H13 | 178.0° | 179.9° |
| CAB | CAD | CAF | H16 | 179.3° | 180.0° |
| CAF | CAK | CAJ | CAI | 100.8° | 90.3° |
| CAF | CAK | CAJ | CAE | 178.1° | 179.7° |
| CAF | CAK | CAE | CAC | 0.5° | 0.3° |
| CAF | CAK | CAJ | H10 | 20.0° | 149.7° |
| CAF | CAK | CAJ | H11 | 138.5° | 29.7° |
| CAF | CAK | CAE | H12 | 179.5° | 179.7° |
| CAK | CAF | CAD | H15 | 179.4° | 180.0° |
| CAJ | CAI | CAH | H8 | 120.6° | 120.1° |
| CAJ | CAI | CAH | H9 | 120.6° | 120.0° |
| CAI | CAJ | CAK | H10 | 120.7° | 120.0° |
| CAI | CAJ | CAK | H11 | 120.7° | 119.9° |
| CAI | CAJ | CAK | CAE | 77.3° | 90.0° |
| CAJ | CAI | CAH | CAG | 172.6° | NaN° |
| CAJ | CAI | CAH | H6 | 67.3° | 60.0° |
| CAJ | CAI | CAH | H7 | 52.5° | 60.0° |
| CAJ | CAI | H8 | H9 | 118.1° | 120.1° |
| CAI | CAJ | H10 | H11 | 117.7° | 120.0° |
| CAH | CAI | CAJ | CAK | 160.0° | 180.0° |
| CAI | CAH | CAG | H6 | 120.1° | 120.0° |
| CAI | CAH | CAG | H7 | 120.1° | 120.0° |
| CAI | CAH | CAG | CAA | 169.4° | NaN° |
| CAI | CAH | CAG | H4 | 70.1° | 60.0° |
| CAI | CAH | CAG | H5 | 48.8° | 60.0° |
| CAI | CAH | H6 | H7 | 119.6° | 120.0° |
| CAH | CAI | H8 | H9 | 118.1° | 119.9° |
| CAH | CAI | CAJ | H10 | 79.2° | 60.0° |
| CAH | CAI | CAJ | H11 | 39.3° | 60.0° |
| CAB | CAC | CAE | CAK | 1.5° | 0.0° |
| CAB | CAC | CAE | H13 | 180.0° | 179.9° |
| CAB | CAC | CAE | H12 | 178.5° | 180.0° |
| CAC | CAB | CAD | H15 | 178.4° | 179.7° |
| CAJ | CAK | CAE | CAC | 178.6° | 180.0° |
| CAK | CAJ | CAI | H8 | 79.3° | 60.0° |
| CAK | CAJ | CAI | H9 | 39.4° | 60.0° |
| CAK | CAJ | H10 | H11 | 117.7° | 120.1° |
| CAJ | CAK | CAE | H12 | 1.3° | 0.0° |
| CAJ | CAK | CAF | H16 | 1.8° | 0.3° |
| CAK | CAE | CAC | H12 | 180.0° | 180.0° |
| CAE | CAK | CAJ | H10 | 162.0° | 30.0° |
| CAE | CAK | CAJ | H11 | 43.4° | 150.0° |
| CAK | CAE | CAC | H13 | 178.5° | 179.9° |
| CAE | CAK | CAF | H16 | 179.9° | 180.0° |
| CAH | CAG | CAA | H4 | 120.5° | 120.1° |
| CAH | CAG | CAA | H5 | 120.5° | 120.0° |
| CAH | CAG | CAA | H1 | 180.0° | 60.0° |
| CAH | CAG | CAA | H2 | 60.0° | 180.0° |
| CAH | CAG | CAA | H3 | 60.0° | 60.0° |
| CAH | CAG | H4 | H5 | 118.5° | 120.0° |
| CAG | CAH | H6 | H7 | 119.7° | 120.0° |
| CAG | CAH | CAI | H8 | 52.0° | 59.9° |
| CAG | CAH | CAI | H9 | 66.8° | 60.0° |
| CAG | CAA | H1 | H2 | 120.0° | 119.9° |
| CAG | CAA | H1 | H3 | 120.0° | 119.9° |
| CAG | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAG | H4 | H5 | 118.5° | 120.0° |
| CAA | CAG | CAH | H6 | 49.3° | 60.0° |
| CAA | CAG | CAH | H7 | 70.5° | 60.0° |
| CAE | CAC | CAB | H14 | 178.0° | 180.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.1° |
| H1 | CAA | CAG | H4 | 59.5° | 179.9° |
| H1 | CAA | CAG | H5 | 59.5° | 60.0° |
| H2 | CAA | CAG | H4 | 179.5° | 60.0° |
| H2 | CAA | CAG | H5 | 60.5° | 60.0° |
| H3 | CAA | CAG | H4 | 60.5° | 60.1° |
| H3 | CAA | CAG | H5 | 179.5° | 180.0° |
| H4 | CAG | CAH | H6 | 169.8° | 179.9° |
| H4 | CAG | CAH | H7 | 50.0° | 60.0° |
| H5 | CAG | CAH | H6 | 71.3° | 60.0° |
| H5 | CAG | CAH | H7 | 168.9° | 180.0° |
| H6 | CAH | CAI | H8 | 172.1° | 179.9° |
| H6 | CAH | CAI | H9 | 53.4° | 60.0° |
| H7 | CAH | CAI | H8 | 68.1° | 60.1° |
| H7 | CAH | CAI | H9 | 173.1° | 180.0° |
| H8 | CAI | CAJ | H10 | 41.4° | 180.0° |
| H8 | CAI | CAJ | H11 | 159.9° | 60.0° |
| H9 | CAI | CAJ | H10 | 160.2° | 60.0° |
| H9 | CAI | CAJ | H11 | 81.3° | 180.0° |
| H12 | CAE | CAC | H13 | 1.5° | 0.1° |
| H13 | CAC | CAB | H14 | 2.0° | 0.1° |
| H14 | CAB | CAD | H15 | 1.6° | 0.2° |
| H15 | CAD | CAF | H16 | 0.7° | 0.6° |
