4X6
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAD | CAC | doub | 1.38Å | 1.40Å | Aromatic |
| CAD | CAI | sing | 1.39Å | 1.40Å | Aromatic |
| CAC | CAE | sing | 1.38Å | 1.40Å | Aromatic |
| NAB | CAI | sing | 1.40Å | 1.34Å | |
| CAI | CAK | doub | 1.39Å | 1.40Å | Aromatic |
| CAE | CAJ | doub | 1.39Å | 1.41Å | Aromatic |
| CAK | CAJ | sing | 1.38Å | 1.41Å | Aromatic |
| CAK | CAF | sing | 1.51Å | 1.41Å | |
| CAJ | CAH | sing | 1.51Å | 1.41Å | |
| CAF | CAG | sing | 1.53Å | 1.54Å | |
| CAH | NAL | sing | 1.47Å | 1.48Å | |
| CAG | NAL | sing | 1.47Å | 1.47Å | |
| NAL | CAA | sing | 1.47Å | 1.46Å | |
| CAG | H1 | sing | 1.09Å | 1.10Å | |
| CAG | H2 | sing | 1.09Å | 1.10Å | |
| CAF | H3 | sing | 1.09Å | 1.10Å | |
| CAF | H4 | sing | 1.09Å | 1.10Å | |
| NAB | H5 | sing | 0.97Å | 1.00Å | |
| NAB | H6 | sing | 0.97Å | 1.00Å | |
| CAD | H7 | sing | 1.08Å | 1.08Å | |
| CAC | H8 | sing | 1.08Å | 1.08Å | |
| CAE | H9 | sing | 1.08Å | 1.08Å | |
| CAH | H10 | sing | 1.09Å | 1.10Å | |
| CAH | H11 | sing | 1.09Å | 1.10Å | |
| CAA | H13 | sing | 1.09Å | 1.10Å | |
| CAA | H14 | sing | 1.09Å | 1.10Å | |
| CAA | H15 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAD | CAI | 119.0° | 119.7° |
| CAD | CAC | CAE | 120.4° | 120.0° |
| CAC | CAD | H7 | 120.5° | 120.1° |
| CAD | CAC | H8 | 119.8° | 120.0° |
| CAD | CAI | NAB | 121.4° | 120.0° |
| CAD | CAI | CAK | 122.0° | 120.2° |
| CAI | CAD | H7 | 120.5° | 120.1° |
| CAC | CAE | CAJ | 120.5° | 120.5° |
| CAE | CAC | H8 | 119.8° | 120.0° |
| CAC | CAE | H9 | 119.7° | 119.8° |
| NAB | CAI | CAK | 116.6° | 119.9° |
| CAI | NAB | H5 | 109.5° | 120.0° |
| CAI | NAB | H6 | 109.5° | 120.0° |
| CAI | CAK | CAJ | 118.6° | 119.8° |
| CAI | CAK | CAF | 118.8° | 118.5° |
| CAE | CAJ | CAK | 119.6° | 119.7° |
| CAE | CAJ | CAH | 119.0° | 118.4° |
| CAJ | CAE | H9 | 119.8° | 119.7° |
| CAJ | CAK | CAF | 122.6° | 121.7° |
| CAK | CAJ | CAH | 121.4° | 121.8° |
| CAK | CAF | CAG | 112.8° | 109.9° |
| CAK | CAF | H3 | 108.6° | 109.3° |
| CAK | CAF | H4 | 108.6° | 109.3° |
| CAJ | CAH | NAL | 110.4° | 110.5° |
| CAJ | CAH | H10 | 109.2° | 109.2° |
| CAJ | CAH | H11 | 109.2° | 109.3° |
| CAF | CAG | NAL | 110.5° | 108.5° |
| CAF | CAG | H1 | 109.2° | 109.6° |
| CAF | CAG | H2 | 109.2° | 109.8° |
| CAG | CAF | H3 | 108.6° | 109.4° |
| CAG | CAF | H4 | 108.6° | 109.4° |
| CAH | NAL | CAG | 109.1° | 110.3° |
| CAH | NAL | CAA | 110.9° | 111.0° |
| NAL | CAH | H10 | 109.2° | 109.3° |
| NAL | CAH | H11 | 109.2° | 109.3° |
| CAG | NAL | CAA | 110.5° | 111.0° |
| NAL | CAG | H1 | 109.2° | 109.6° |
| NAL | CAG | H2 | 109.2° | 109.6° |
| NAL | CAA | H13 | 109.5° | 109.5° |
| NAL | CAA | H14 | 109.5° | 109.4° |
| NAL | CAA | H15 | 109.5° | 109.5° |
| H1 | CAG | H2 | 109.4° | 109.6° |
| H3 | CAF | H4 | 109.5° | 109.4° |
| H5 | NAB | H6 | 109.5° | 120.0° |
| H10 | CAH | H11 | 109.5° | 109.2° |
| H13 | CAA | H14 | 109.5° | 109.5° |
| H13 | CAA | H15 | 109.5° | 109.5° |
| H14 | CAA | H15 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CAD | CAI | H7 | 180.0° | 180.0° |
| CAD | CAC | CAE | H8 | 180.0° | 179.9° |
| CAC | CAD | CAI | NAB | 179.9° | 180.0° |
| CAC | CAD | CAI | CAK | 0.3° | 0.0° |
| CAD | CAC | CAE | CAJ | 0.0° | 0.0° |
| CAD | CAC | CAE | H9 | 180.0° | 180.0° |
| CAI | CAD | CAC | CAE | 0.2° | 0.1° |
| CAD | CAI | NAB | CAK | 179.8° | 180.0° |
| CAD | CAI | CAK | CAJ | 0.3° | 0.2° |
| CAD | CAI | CAK | CAF | 180.0° | 179.7° |
| CAD | CAI | NAB | H5 | 180.0° | 180.0° |
| CAD | CAI | NAB | H6 | 60.0° | 0.0° |
| CAI | CAD | CAC | H8 | 179.8° | 180.0° |
| CAC | CAE | CAJ | H9 | 180.0° | 180.0° |
| CAC | CAE | CAJ | CAK | 0.1° | 0.2° |
| CAC | CAE | CAJ | CAH | 179.7° | 179.6° |
| CAE | CAC | CAD | H7 | 179.9° | 179.9° |
| NAB | CAI | CAK | CAJ | 179.9° | 179.8° |
| NAB | CAI | CAK | CAF | 0.2° | 0.3° |
| CAI | NAB | H5 | H6 | 120.0° | 180.0° |
| NAB | CAI | CAD | H7 | 0.1° | 0.1° |
| CAI | CAK | CAJ | CAE | 0.1° | 0.3° |
| CAI | CAK | CAJ | CAF | 179.7° | 179.9° |
| CAI | CAK | CAJ | CAH | 179.5° | 179.5° |
| CAI | CAK | CAF | CAG | 175.6° | 163.1° |
| CAI | CAK | CAF | H3 | 63.9° | 43.0° |
| CAI | CAK | CAF | H4 | 55.1° | 76.8° |
| CAK | CAI | NAB | H5 | 0.2° | 0.0° |
| CAK | CAI | NAB | H6 | 120.2° | 180.0° |
| CAK | CAI | CAD | H7 | 179.7° | 180.0° |
| CAE | CAJ | CAK | CAH | 179.6° | 179.8° |
| CAE | CAJ | CAK | CAF | 179.8° | 179.6° |
| CAE | CAJ | CAH | NAL | 153.1° | 162.6° |
| CAJ | CAE | CAC | H8 | 180.0° | 180.0° |
| CAE | CAJ | CAH | H10 | 86.8° | 77.1° |
| CAE | CAJ | CAH | H11 | 32.9° | 42.3° |
| CAJ | CAK | CAF | CAG | 4.7° | 17.0° |
| CAK | CAJ | CAH | NAL | 26.5° | 17.6° |
| CAJ | CAK | CAF | H3 | 115.8° | 137.1° |
| CAJ | CAK | CAF | H4 | 125.2° | 103.1° |
| CAK | CAJ | CAE | H9 | 179.9° | 179.8° |
| CAK | CAJ | CAH | H10 | 93.6° | 102.7° |
| CAK | CAJ | CAH | H11 | 146.7° | 137.9° |
| CAF | CAK | CAJ | CAH | 0.2° | 0.6° |
| CAK | CAF | CAG | H3 | 120.5° | 120.1° |
| CAK | CAF | CAG | H4 | 120.5° | 120.1° |
| CAK | CAF | CAG | NAL | 36.6° | 50.4° |
| CAK | CAF | CAG | H1 | 156.8° | 170.2° |
| CAK | CAF | CAG | H2 | 83.5° | 69.4° |
| CAK | CAF | H3 | H4 | 118.5° | 119.7° |
| CAJ | CAH | NAL | H10 | 120.1° | 120.3° |
| CAJ | CAH | NAL | H11 | 120.1° | 120.3° |
| CAJ | CAH | NAL | CAG | 58.5° | 52.5° |
| CAJ | CAH | NAL | CAA | 179.6° | 175.9° |
| CAH | CAJ | CAE | H9 | 0.4° | 0.4° |
| CAJ | CAH | H10 | H11 | 119.6° | 119.5° |
| CAF | CAG | NAL | CAH | 64.3° | 71.2° |
| CAF | CAG | NAL | H1 | 120.2° | 119.7° |
| CAF | CAG | NAL | H2 | 120.2° | 119.9° |
| CAF | CAG | NAL | CAA | 173.5° | 165.4° |
| CAF | CAG | H1 | H2 | 119.5° | 120.6° |
| CAG | CAF | H3 | H4 | 118.4° | 119.8° |
| CAH | NAL | CAG | CAA | 122.2° | 123.4° |
| CAH | NAL | CAG | H1 | 175.5° | 169.1° |
| CAH | NAL | CAG | H2 | 55.8° | 48.7° |
| NAL | CAH | H10 | H11 | 119.6° | 119.5° |
| CAH | NAL | CAA | H13 | 180.0° | 63.0° |
| CAH | NAL | CAA | H14 | 60.0° | 57.0° |
| CAH | NAL | CAA | H15 | 60.0° | 177.0° |
| NAL | CAG | H1 | H2 | 119.5° | 120.4° |
| NAL | CAG | CAF | H3 | 83.9° | 170.5° |
| NAL | CAG | CAF | H4 | 157.1° | 69.6° |
| CAG | NAL | CAH | H10 | 61.7° | 67.8° |
| CAG | NAL | CAH | H11 | 178.6° | 172.8° |
| CAG | NAL | CAA | H13 | 58.9° | 60.0° |
| CAG | NAL | CAA | H14 | 61.1° | 180.0° |
| CAG | NAL | CAA | H15 | 178.9° | 60.0° |
| CAA | NAL | CAG | H1 | 53.3° | 45.6° |
| CAA | NAL | CAG | H2 | 66.3° | 74.7° |
| CAA | NAL | CAH | H10 | 60.2° | 55.7° |
| CAA | NAL | CAH | H11 | 59.5° | 63.8° |
| NAL | CAA | H13 | H14 | 120.0° | 120.0° |
| NAL | CAA | H13 | H15 | 120.0° | 120.0° |
| NAL | CAA | H14 | H15 | 120.0° | 120.0° |
| H1 | CAG | CAF | H3 | 36.3° | 69.8° |
| H1 | CAG | CAF | H4 | 82.7° | 50.1° |
| H2 | CAG | CAF | H3 | 156.0° | 50.7° |
| H2 | CAG | CAF | H4 | 37.0° | 170.5° |
| H7 | CAD | CAC | H8 | 0.2° | 0.1° |
| H8 | CAC | CAE | H9 | 0.0° | 0.1° |
| H13 | CAA | H14 | H15 | 120.0° | 120.0° |
