4X3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAD | CAC | doub | 1.38Å | 1.35Å | Aromatic |
| CAD | CAJ | sing | 1.39Å | 1.33Å | Aromatic |
| CAC | CAE | sing | 1.38Å | 1.36Å | Aromatic |
| NAB | CAJ | sing | 1.40Å | 1.25Å | |
| CAJ | CAL | doub | 1.39Å | 1.33Å | Aromatic |
| CAE | CAK | doub | 1.39Å | 1.36Å | Aromatic |
| CAL | CAK | sing | 1.38Å | 1.36Å | Aromatic |
| CAL | CAG | sing | 1.51Å | 1.34Å | |
| CAK | CAI | sing | 1.51Å | 1.37Å | |
| CAG | CAH | sing | 1.53Å | 1.40Å | |
| CAI | NAM | sing | 1.47Å | 1.43Å | |
| CAH | NAM | sing | 1.47Å | 1.42Å | |
| NAM | CAF | sing | 1.47Å | 1.42Å | |
| CAF | CAA | sing | 1.53Å | 1.48Å | |
| CAH | H1 | sing | 1.09Å | 1.10Å | |
| CAH | H2 | sing | 1.09Å | 1.10Å | |
| CAG | H3 | sing | 1.09Å | 1.10Å | |
| CAG | 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 | |
| CAI | H10 | sing | 1.09Å | 1.10Å | |
| CAI | H11 | sing | 1.09Å | 1.10Å | |
| CAF | H13 | sing | 1.09Å | 1.10Å | |
| CAF | H14 | sing | 1.09Å | 1.10Å | |
| CAA | H15 | sing | 1.09Å | 1.10Å | |
| CAA | H16 | sing | 1.09Å | 1.10Å | |
| CAA | H17 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAD | CAJ | 116.7° | 119.7° |
| CAD | CAC | CAE | 121.6° | 120.0° |
| CAC | CAD | H7 | 121.6° | 120.1° |
| CAD | CAC | H8 | 119.2° | 120.0° |
| CAD | CAJ | NAB | 123.8° | 119.9° |
| CAD | CAJ | CAL | 123.6° | 120.2° |
| CAJ | CAD | H7 | 121.7° | 120.2° |
| CAC | CAE | CAK | 120.0° | 120.6° |
| CAE | CAC | H8 | 119.2° | 120.0° |
| CAC | CAE | H9 | 120.0° | 119.7° |
| NAB | CAJ | CAL | 112.6° | 119.9° |
| CAJ | NAB | H5 | 109.5° | 120.0° |
| CAJ | NAB | H6 | 109.5° | 120.0° |
| CAJ | CAL | CAK | 120.2° | 119.9° |
| CAJ | CAL | CAG | 116.8° | 118.5° |
| CAE | CAK | CAL | 117.8° | 119.7° |
| CAE | CAK | CAI | 121.5° | 118.4° |
| CAK | CAE | H9 | 120.0° | 119.7° |
| CAK | CAL | CAG | 123.0° | 121.7° |
| CAL | CAK | CAI | 120.8° | 121.9° |
| CAL | CAG | CAH | 106.6° | 109.9° |
| CAL | CAG | H3 | 110.2° | 109.4° |
| CAL | CAG | H4 | 110.2° | 109.3° |
| CAK | CAI | NAM | 111.6° | 110.5° |
| CAK | CAI | H10 | 109.0° | 109.2° |
| CAK | CAI | H11 | 108.9° | 109.3° |
| CAG | CAH | NAM | 107.1° | 108.5° |
| CAG | CAH | H1 | 110.1° | 109.6° |
| CAG | CAH | H2 | 110.1° | 109.9° |
| CAH | CAG | H3 | 110.2° | 109.4° |
| CAH | CAG | H4 | 110.2° | 109.4° |
| CAI | NAM | CAH | 106.6° | 110.3° |
| CAI | NAM | CAF | 112.8° | 111.0° |
| NAM | CAI | H10 | 108.9° | 109.3° |
| NAM | CAI | H11 | 108.9° | 109.3° |
| CAH | NAM | CAF | 109.6° | 111.0° |
| NAM | CAH | H1 | 110.0° | 109.6° |
| NAM | CAH | H2 | 110.1° | 109.6° |
| NAM | CAF | CAA | 106.3° | 109.5° |
| NAM | CAF | H13 | 110.3° | 109.5° |
| NAM | CAF | H14 | 110.3° | 109.5° |
| CAA | CAF | H13 | 110.3° | 109.5° |
| CAA | CAF | H14 | 110.3° | 109.4° |
| CAF | CAA | H15 | 109.5° | 109.4° |
| CAF | CAA | H16 | 109.5° | 109.5° |
| CAF | CAA | H17 | 109.5° | 109.5° |
| H1 | CAH | H2 | 109.5° | 109.6° |
| H3 | CAG | H4 | 109.4° | 109.4° |
| H5 | NAB | H6 | 109.5° | 119.9° |
| H10 | CAI | H11 | 109.5° | 109.3° |
| H13 | CAF | H14 | 109.5° | 109.4° |
| H15 | CAA | H16 | 109.5° | 109.4° |
| H15 | CAA | H17 | 109.5° | 109.5° |
| H16 | CAA | H17 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CAD | CAJ | H7 | 180.0° | 180.0° |
| CAD | CAC | CAE | H8 | 180.0° | 180.0° |
| CAC | CAD | CAJ | NAB | 179.3° | 180.0° |
| CAC | CAD | CAJ | CAL | 1.0° | 0.0° |
| CAD | CAC | CAE | CAK | 2.7° | 0.0° |
| CAD | CAC | CAE | H9 | 177.3° | 180.0° |
| CAJ | CAD | CAC | CAE | 2.8° | 0.1° |
| CAD | CAJ | NAB | CAL | 179.7° | 180.0° |
| CAD | CAJ | CAL | CAK | 1.0° | 0.2° |
| CAD | CAJ | CAL | CAG | 179.0° | 179.7° |
| CAD | CAJ | NAB | H5 | 180.0° | 180.0° |
| CAD | CAJ | NAB | H6 | 60.0° | 0.0° |
| CAJ | CAD | CAC | H8 | 177.2° | 179.9° |
| CAC | CAE | CAK | H9 | 180.0° | 180.0° |
| CAC | CAE | CAK | CAL | 0.7° | 0.2° |
| CAC | CAE | CAK | CAI | 178.7° | 179.6° |
| CAE | CAC | CAD | H7 | 177.2° | 179.9° |
| NAB | CAJ | CAL | CAK | 178.8° | 179.8° |
| NAB | CAJ | CAL | CAG | 1.2° | 0.3° |
| CAJ | NAB | H5 | H6 | 120.0° | 179.9° |
| NAB | CAJ | CAD | H7 | 0.7° | 0.0° |
| CAJ | CAL | CAK | CAE | 1.1° | 0.3° |
| CAJ | CAL | CAK | CAG | 180.0° | 179.9° |
| CAJ | CAL | CAK | CAI | 179.5° | 179.5° |
| CAJ | CAL | CAG | CAH | 154.0° | 163.1° |
| CAJ | CAL | CAG | H3 | 86.4° | 43.0° |
| CAJ | CAL | CAG | H4 | 34.5° | 76.8° |
| CAL | CAJ | NAB | H5 | 0.3° | 0.1° |
| CAL | CAJ | NAB | H6 | 119.7° | 180.0° |
| CAL | CAJ | CAD | H7 | 179.0° | 180.0° |
| CAE | CAK | CAL | CAI | 179.4° | 179.8° |
| CAE | CAK | CAL | CAG | 178.9° | 179.6° |
| CAE | CAK | CAI | NAM | 170.9° | 162.6° |
| CAK | CAE | CAC | H8 | 177.3° | 180.0° |
| CAE | CAK | CAI | H10 | 68.7° | 77.2° |
| CAE | CAK | CAI | H11 | 50.6° | 42.3° |
| CAK | CAL | CAG | CAH | 26.0° | 17.0° |
| CAL | CAK | CAI | NAM | 9.7° | 17.6° |
| CAK | CAL | CAG | H3 | 93.5° | 137.1° |
| CAK | CAL | CAG | H4 | 145.6° | 103.1° |
| CAL | CAK | CAE | H9 | 179.3° | 179.8° |
| CAL | CAK | CAI | H10 | 110.6° | 102.6° |
| CAL | CAK | CAI | H11 | 130.1° | 137.9° |
| CAG | CAL | CAK | CAI | 0.4° | 0.6° |
| CAL | CAG | CAH | H3 | 119.6° | 120.1° |
| CAL | CAG | CAH | H4 | 119.6° | 120.1° |
| CAL | CAG | CAH | NAM | 63.0° | 50.4° |
| CAL | CAG | CAH | H1 | 177.4° | 170.1° |
| CAL | CAG | CAH | H2 | 56.6° | 69.4° |
| CAL | CAG | H3 | H4 | 121.3° | 119.7° |
| CAK | CAI | NAM | H10 | 120.3° | 120.1° |
| CAK | CAI | NAM | H11 | 120.3° | 120.3° |
| CAK | CAI | NAM | CAH | 45.5° | 52.5° |
| CAK | CAI | NAM | CAF | 165.9° | 176.0° |
| CAI | CAK | CAE | H9 | 1.3° | 0.4° |
| CAK | CAI | H10 | H11 | 119.0° | 119.5° |
| CAG | CAH | NAM | CAI | 75.4° | 71.2° |
| CAG | CAH | NAM | H1 | 119.6° | 119.7° |
| CAG | CAH | NAM | H2 | 119.6° | 119.9° |
| CAG | CAH | NAM | CAF | 162.2° | 165.3° |
| CAG | CAH | H1 | H2 | 121.1° | 120.7° |
| CAH | CAG | H3 | H4 | 121.3° | 119.8° |
| CAI | NAM | CAH | CAF | 122.4° | 123.5° |
| CAI | NAM | CAF | CAA | 65.8° | 66.9° |
| CAI | NAM | CAH | H1 | 165.0° | 169.1° |
| CAI | NAM | CAH | H2 | 44.3° | 48.8° |
| NAM | CAI | H10 | H11 | 119.0° | 119.5° |
| CAI | NAM | CAF | H13 | 174.7° | 173.0° |
| CAI | NAM | CAF | H14 | 53.7° | 53.0° |
| CAH | NAM | CAF | CAA | 175.6° | 170.0° |
| NAM | CAH | H1 | H2 | 121.1° | 120.3° |
| NAM | CAH | CAG | H3 | 56.6° | 170.5° |
| NAM | CAH | CAG | H4 | 177.4° | 69.7° |
| CAH | NAM | CAI | H10 | 74.8° | 67.7° |
| CAH | NAM | CAI | H11 | 165.8° | 172.8° |
| CAH | NAM | CAF | H13 | 56.1° | 49.9° |
| CAH | NAM | CAF | H14 | 64.9° | 70.1° |
| NAM | CAF | CAA | H13 | 119.5° | 120.1° |
| NAM | CAF | CAA | H14 | 119.5° | 120.0° |
| CAF | NAM | CAH | H1 | 42.6° | 45.6° |
| CAF | NAM | CAH | H2 | 78.1° | 74.7° |
| CAF | NAM | CAI | H10 | 45.5° | 55.8° |
| CAF | NAM | CAI | H11 | 73.8° | 63.7° |
| NAM | CAF | H13 | H14 | 121.5° | 120.0° |
| NAM | CAF | CAA | H15 | 180.0° | 60.1° |
| NAM | CAF | CAA | H16 | 60.0° | 180.0° |
| NAM | CAF | CAA | H17 | 60.0° | 59.9° |
| CAA | CAF | H13 | H14 | 121.5° | 119.9° |
| CAF | CAA | H15 | H16 | 120.0° | 120.0° |
| CAF | CAA | H15 | H17 | 120.0° | 120.0° |
| CAF | CAA | H16 | H17 | 120.0° | 120.1° |
| H1 | CAH | CAG | H3 | 63.1° | 69.8° |
| H1 | CAH | CAG | H4 | 57.8° | 50.0° |
| H2 | CAH | CAG | H3 | 176.2° | 50.7° |
| H2 | CAH | CAG | H4 | 62.9° | 170.5° |
| H7 | CAD | CAC | H8 | 2.8° | 0.2° |
| H8 | CAC | CAE | H9 | 2.7° | 0.0° |
| H13 | CAF | CAA | H15 | 60.5° | 60.1° |
| H13 | CAF | CAA | H16 | 179.5° | 59.9° |
| H13 | CAF | CAA | H17 | 59.5° | 180.0° |
| H14 | CAF | CAA | H15 | 60.5° | 180.0° |
| H14 | CAF | CAA | H16 | 59.5° | 60.0° |
| H14 | CAF | CAA | H17 | 179.5° | 60.1° |
| H15 | CAA | H16 | H17 | 120.0° | 120.0° |
