3H0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CAB | doub | 1.38Å | 1.39Å | Aromatic |
| CAC | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAB | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAI | doub | 1.38Å | 1.38Å | Aromatic |
| CAD | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAF | sing | 1.38Å | 1.40Å | Aromatic |
| CAI | CAH | sing | 1.51Å | 1.52Å | |
| CAH | CAG | sing | 1.53Å | 1.53Å | |
| CAG | CAA | sing | 1.53Å | 1.52Å | |
| 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 | |
| CAE | H8 | sing | 1.08Å | 1.08Å | |
| CAC | H9 | sing | 1.08Å | 1.08Å | |
| CAB | H10 | sing | 1.08Å | 1.08Å | |
| CAD | H11 | sing | 1.08Å | 1.08Å | |
| CAF | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CAC | CAE | 118.7° | 120.0° |
| CAC | CAB | CAD | 119.6° | 120.0° |
| CAB | CAC | H9 | 120.6° | 120.0° |
| CAC | CAB | H10 | 120.2° | 120.0° |
| CAC | CAE | CAI | 121.8° | 120.0° |
| CAC | CAE | H8 | 119.1° | 120.0° |
| CAE | CAC | H9 | 120.6° | 120.0° |
| CAB | CAD | CAF | 121.8° | 120.0° |
| CAD | CAB | H10 | 120.2° | 120.0° |
| CAB | CAD | H11 | 119.1° | 120.0° |
| CAE | CAI | CAF | 119.8° | 120.0° |
| CAE | CAI | CAH | 118.2° | 120.0° |
| CAI | CAE | H8 | 119.1° | 120.0° |
| CAD | CAF | CAI | 118.2° | 120.0° |
| CAF | CAD | H11 | 119.1° | 120.0° |
| CAD | CAF | H12 | 120.9° | 120.0° |
| CAF | CAI | CAH | 122.0° | 120.0° |
| CAI | CAF | H12 | 120.9° | 120.0° |
| CAI | CAH | CAG | 109.8° | 109.5° |
| CAI | CAH | H6 | 109.4° | 109.5° |
| CAI | CAH | H7 | 109.4° | 109.5° |
| CAH | CAG | CAA | 111.0° | 109.5° |
| CAH | CAG | H4 | 109.1° | 109.5° |
| CAH | CAG | H5 | 109.1° | 109.5° |
| CAG | CAH | H6 | 109.4° | 109.5° |
| CAG | CAH | H7 | 109.4° | 109.5° |
| CAG | CAA | H1 | 109.5° | 109.5° |
| CAG | CAA | H2 | 109.5° | 109.5° |
| CAG | CAA | H3 | 109.5° | 109.5° |
| CAA | CAG | H4 | 109.1° | 109.5° |
| CAA | CAG | H5 | 109.1° | 109.5° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.4° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H4 | CAG | H5 | 109.5° | 109.5° |
| H6 | CAH | H7 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CAC | CAE | H9 | 180.0° | 180.0° |
| CAC | CAB | CAD | H10 | 180.0° | 179.9° |
| CAB | CAC | CAE | CAI | 0.9° | 0.0° |
| CAC | CAB | CAD | CAF | 0.2° | 0.1° |
| CAB | CAC | CAE | H8 | 179.2° | 180.0° |
| CAC | CAB | CAD | H11 | 179.8° | 180.0° |
| CAE | CAC | CAB | CAD | 0.8° | 0.1° |
| CAC | CAE | CAI | H8 | 180.0° | 180.0° |
| CAC | CAE | CAI | CAF | 0.4° | 0.0° |
| CAC | CAE | CAI | CAH | 179.9° | 179.8° |
| CAE | CAC | CAB | H10 | 179.2° | 180.0° |
| CAB | CAD | CAF | H11 | 180.0° | 179.8° |
| CAB | CAD | CAF | CAI | 0.3° | 0.1° |
| CAD | CAB | CAC | H9 | 179.3° | 179.9° |
| CAB | CAD | CAF | H12 | 179.7° | 179.8° |
| CAE | CAI | CAF | CAD | 0.2° | 0.0° |
| CAE | CAI | CAF | CAH | 179.5° | 179.7° |
| CAE | CAI | CAH | CAG | 83.7° | 89.7° |
| CAE | CAI | CAH | H6 | 36.3° | 150.3° |
| CAE | CAI | CAH | H7 | 156.2° | 30.2° |
| CAI | CAE | CAC | H9 | 179.2° | 180.0° |
| CAE | CAI | CAF | H12 | 179.8° | 179.7° |
| CAD | CAF | CAI | H12 | 180.0° | 179.7° |
| CAD | CAF | CAI | CAH | 179.3° | 179.7° |
| CAF | CAD | CAB | H10 | 179.8° | 180.0° |
| CAF | CAI | CAH | CAG | 95.7° | 90.0° |
| CAF | CAI | CAH | H6 | 144.2° | 30.0° |
| CAF | CAI | CAH | H7 | 24.3° | 150.1° |
| CAF | CAI | CAE | H8 | 179.6° | 180.0° |
| CAI | CAF | CAD | H11 | 179.7° | 179.9° |
| CAI | CAH | CAG | H6 | 120.0° | 120.0° |
| CAI | CAH | CAG | H7 | 120.0° | 120.0° |
| CAI | CAH | CAG | CAA | 178.1° | 180.0° |
| CAI | CAH | CAG | H4 | 61.6° | 60.0° |
| CAI | CAH | CAG | H5 | 57.9° | 60.0° |
| CAI | CAH | H6 | H7 | 119.8° | 120.0° |
| CAH | CAI | CAE | H8 | 0.2° | 0.3° |
| CAH | CAI | CAF | H12 | 0.7° | 0.0° |
| CAH | CAG | CAA | H4 | 120.3° | 120.0° |
| CAH | CAG | CAA | H5 | 120.2° | 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 | 119.3° | 120.0° |
| CAG | CAH | H6 | H7 | 119.9° | 120.0° |
| CAG | CAA | H1 | H2 | 120.0° | 120.0° |
| CAG | CAA | H1 | H3 | 120.0° | 120.0° |
| CAG | CAA | H2 | H3 | 120.0° | 120.1° |
| CAA | CAG | H4 | H5 | 119.3° | 120.0° |
| CAA | CAG | CAH | H6 | 58.1° | 60.0° |
| CAA | CAG | CAH | H7 | 61.8° | 60.0° |
| H1 | CAA | H2 | H3 | 120.0° | 119.9° |
| H1 | CAA | CAG | H4 | 59.7° | 180.0° |
| H1 | CAA | CAG | H5 | 59.8° | 60.0° |
| H2 | CAA | CAG | H4 | 179.7° | 60.0° |
| H2 | CAA | CAG | H5 | 60.2° | 60.0° |
| H3 | CAA | CAG | H4 | 60.3° | 60.0° |
| H3 | CAA | CAG | H5 | 179.8° | 180.0° |
| H4 | CAG | CAH | H6 | 178.3° | 180.0° |
| H4 | CAG | CAH | H7 | 58.4° | 60.0° |
| H5 | CAG | CAH | H6 | 62.1° | 60.0° |
| H5 | CAG | CAH | H7 | 178.0° | 180.0° |
| H8 | CAE | CAC | H9 | 0.8° | 0.0° |
| H9 | CAC | CAB | H10 | 0.7° | 0.0° |
| H10 | CAB | CAD | H11 | 0.2° | 0.1° |
| H11 | CAD | CAF | H12 | 0.3° | 0.4° |
