R2J
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | NAB | sing | 1.47Å | 1.45Å | |
| NAB | CAC | sing | 1.47Å | 1.45Å | |
| CAC | CAD | sing | 1.51Å | 1.52Å | |
| CAL | CAK | doub | 1.36Å | 1.40Å | Aromatic |
| CAL | CAM | sing | 1.40Å | 1.41Å | Aromatic |
| CAK | CAJ | sing | 1.39Å | 1.41Å | Aromatic |
| CAD | CAM | sing | 1.46Å | 1.45Å | Aromatic |
| CAD | NAE | doub | 1.30Å | 1.31Å | Aromatic |
| CAM | CAH | doub | 1.41Å | 1.39Å | Aromatic |
| CAJ | CAI | doub | 1.37Å | 1.39Å | Aromatic |
| NAE | NAF | sing | 1.40Å | 1.33Å | Aromatic |
| CAH | CAI | sing | 1.39Å | 1.42Å | Aromatic |
| CAH | NAF | sing | 1.37Å | 1.35Å | Aromatic |
| NAF | CAG | sing | 1.46Å | 1.45Å | |
| CAI | H1 | sing | 1.08Å | 1.08Å | |
| CAC | H2 | sing | 1.09Å | 1.10Å | |
| CAC | H3 | sing | 1.09Å | 1.10Å | |
| CAA | H4 | sing | 1.09Å | 1.10Å | |
| CAA | H5 | sing | 1.09Å | 1.10Å | |
| CAA | H6 | sing | 1.09Å | 1.10Å | |
| CAJ | H7 | sing | 1.08Å | 1.08Å | |
| CAK | H8 | sing | 1.08Å | 1.08Å | |
| CAG | H9 | sing | 1.09Å | 1.10Å | |
| CAG | H10 | sing | 1.09Å | 1.10Å | |
| CAG | H11 | sing | 1.09Å | 1.10Å | |
| CAL | H12 | sing | 1.08Å | 1.08Å | |
| NAB | H13 | sing | 1.01Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | NAB | CAC | 109.3° | 111.0° |
| NAB | CAA | H4 | 109.5° | 109.5° |
| NAB | CAA | H5 | 109.5° | 109.5° |
| NAB | CAA | H6 | 109.5° | 109.5° |
| CAA | NAB | H13 | 109.5° | 111.0° |
| NAB | CAC | CAD | 109.2° | 109.4° |
| NAB | CAC | H2 | 109.5° | 109.5° |
| NAB | CAC | H3 | 109.5° | 109.5° |
| CAC | NAB | H13 | 109.5° | 111.0° |
| CAC | CAD | CAM | 126.7° | 126.1° |
| CAC | CAD | NAE | 126.1° | 126.1° |
| CAD | CAC | H2 | 109.5° | 109.4° |
| CAD | CAC | H3 | 109.5° | 109.5° |
| CAK | CAL | CAM | 120.5° | 119.6° |
| CAL | CAK | CAJ | 120.0° | 120.7° |
| CAL | CAK | H8 | 120.0° | 119.7° |
| CAK | CAL | H12 | 119.7° | 120.2° |
| CAL | CAM | CAD | 135.4° | 134.0° |
| CAL | CAM | CAH | 119.8° | 119.7° |
| CAM | CAL | H12 | 119.7° | 120.2° |
| CAK | CAJ | CAI | 119.6° | 120.8° |
| CAK | CAJ | H7 | 120.2° | 119.6° |
| CAJ | CAK | H8 | 120.0° | 119.7° |
| CAM | CAD | NAE | 107.2° | 107.8° |
| CAD | CAM | CAH | 104.8° | 106.3° |
| CAD | NAE | NAF | 110.7° | 110.1° |
| CAM | CAH | CAI | 119.7° | 119.4° |
| CAM | CAH | NAF | 107.2° | 106.7° |
| CAJ | CAI | CAH | 120.3° | 119.8° |
| CAJ | CAI | H1 | 119.9° | 120.1° |
| CAI | CAJ | H7 | 120.2° | 119.6° |
| NAE | NAF | CAH | 110.0° | 109.1° |
| NAE | NAF | CAG | 124.6° | 125.5° |
| CAI | CAH | NAF | 133.0° | 133.9° |
| CAH | CAI | H1 | 119.8° | 120.1° |
| CAH | NAF | CAG | 125.4° | 125.5° |
| NAF | CAG | H9 | 109.5° | 109.5° |
| NAF | CAG | H10 | 109.5° | 109.5° |
| NAF | CAG | H11 | 109.4° | 109.5° |
| H2 | CAC | H3 | 109.5° | 109.5° |
| H4 | CAA | H5 | 109.4° | 109.5° |
| H4 | CAA | H6 | 109.5° | 109.5° |
| H5 | CAA | H6 | 109.5° | 109.5° |
| H9 | CAG | H10 | 109.5° | 109.5° |
| H9 | CAG | H11 | 109.5° | 109.5° |
| H10 | CAG | H11 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | NAB | CAC | H13 | 120.0° | 123.9° |
| CAA | NAB | CAC | CAD | 179.1° | 180.0° |
| CAA | NAB | CAC | H2 | 60.9° | 60.0° |
| CAA | NAB | CAC | H3 | 59.2° | 60.0° |
| NAB | CAA | H4 | H5 | 120.0° | 120.0° |
| NAB | CAA | H4 | H6 | 120.0° | 120.0° |
| NAB | CAA | H5 | H6 | 120.0° | 120.0° |
| NAB | CAC | CAD | H2 | 120.0° | 120.0° |
| NAB | CAC | CAD | H3 | 120.0° | 120.0° |
| NAB | CAC | CAD | CAM | 70.8° | 90.0° |
| NAB | CAC | CAD | NAE | 108.5° | 90.2° |
| NAB | CAC | H2 | H3 | 120.1° | 120.0° |
| CAC | NAB | CAA | H4 | 180.0° | 180.0° |
| CAC | NAB | CAA | H5 | 60.0° | 60.0° |
| CAC | NAB | CAA | H6 | 60.0° | 60.0° |
| CAC | CAD | CAM | CAL | 1.0° | 0.1° |
| CAC | CAD | CAM | NAE | 179.4° | 179.8° |
| CAC | CAD | CAM | CAH | 179.6° | 179.9° |
| CAC | CAD | NAE | NAF | 179.5° | 179.9° |
| CAD | CAC | H2 | H3 | 120.1° | 120.0° |
| CAD | CAC | NAB | H13 | 59.2° | 56.1° |
| CAK | CAL | CAM | H12 | 180.0° | 179.8° |
| CAL | CAK | CAJ | H8 | 180.0° | 180.0° |
| CAK | CAL | CAM | CAD | 179.8° | 180.0° |
| CAK | CAL | CAM | CAH | 0.4° | 0.2° |
| CAL | CAK | CAJ | CAI | 0.1° | 0.1° |
| CAL | CAK | CAJ | H7 | 179.9° | 179.9° |
| CAM | CAL | CAK | CAJ | 0.4° | 0.2° |
| CAL | CAM | CAD | CAH | 179.5° | 179.8° |
| CAL | CAM | CAD | NAE | 179.7° | 179.8° |
| CAL | CAM | CAH | CAI | 0.2° | 0.1° |
| CAL | CAM | CAH | NAF | 179.7° | 180.0° |
| CAM | CAL | CAK | H8 | 179.6° | 179.8° |
| CAK | CAJ | CAI | H7 | 180.0° | 179.9° |
| CAK | CAJ | CAI | CAH | 0.7° | 0.2° |
| CAK | CAJ | CAI | H1 | 179.3° | 179.9° |
| CAJ | CAK | CAL | H12 | 179.6° | 180.0° |
| CAM | CAD | NAE | NAF | 0.2° | 0.4° |
| CAD | CAM | CAH | CAI | 179.4° | 179.8° |
| CAD | CAM | CAH | NAF | 0.1° | 0.2° |
| CAM | CAD | CAC | H2 | 49.1° | 150.0° |
| CAM | CAD | CAC | H3 | 169.2° | 30.0° |
| CAD | CAM | CAL | H12 | 0.2° | 0.2° |
| NAE | CAD | CAM | CAH | 0.2° | 0.3° |
| CAD | NAE | NAF | CAH | 0.1° | 0.2° |
| CAD | NAE | NAF | CAG | 179.9° | 179.8° |
| NAE | CAD | CAC | H2 | 131.6° | 29.8° |
| NAE | CAD | CAC | H3 | 11.5° | 149.8° |
| CAM | CAH | CAI | CAJ | 0.7° | 0.3° |
| CAM | CAH | NAF | NAE | 0.0° | 0.0° |
| CAM | CAH | CAI | NAF | 179.4° | 179.9° |
| CAM | CAH | NAF | CAG | 180.0° | 180.0° |
| CAM | CAH | CAI | H1 | 179.3° | 180.0° |
| CAH | CAM | CAL | H12 | 179.6° | 180.0° |
| CAJ | CAI | CAH | H1 | 180.0° | 179.7° |
| CAJ | CAI | CAH | NAF | 179.9° | 179.8° |
| CAI | CAJ | CAK | H8 | 179.9° | 180.0° |
| NAE | NAF | CAH | CAI | 179.4° | 180.0° |
| NAE | NAF | CAH | CAG | 180.0° | 180.0° |
| NAE | NAF | CAG | H9 | 0.0° | 90.0° |
| NAE | NAF | CAG | H10 | 120.0° | 30.0° |
| NAE | NAF | CAG | H11 | 120.0° | 150.0° |
| CAI | CAH | NAF | CAG | 0.6° | 0.0° |
| CAH | CAI | CAJ | H7 | 179.4° | 179.7° |
| NAF | CAH | CAI | H1 | 0.1° | 0.1° |
| CAH | NAF | CAG | H9 | 180.0° | 90.0° |
| CAH | NAF | CAG | H10 | 60.0° | 150.0° |
| CAH | NAF | CAG | H11 | 60.0° | 30.0° |
| NAF | CAG | H9 | H10 | 120.0° | 120.0° |
| NAF | CAG | H9 | H11 | 120.0° | 120.0° |
| NAF | CAG | H10 | H11 | 120.0° | 120.0° |
| H1 | CAI | CAJ | H7 | 0.6° | 0.0° |
| H2 | CAC | NAB | H13 | 179.1° | 63.9° |
| H3 | CAC | NAB | H13 | 60.8° | 176.1° |
| H4 | CAA | H5 | H6 | 120.0° | 120.0° |
| H4 | CAA | NAB | H13 | 60.0° | 56.1° |
| H5 | CAA | NAB | H13 | 60.0° | 63.9° |
| H6 | CAA | NAB | H13 | 180.0° | 176.1° |
| H7 | CAJ | CAK | H8 | 0.1° | 0.1° |
| H8 | CAK | CAL | H12 | 0.4° | 0.0° |
| H9 | CAG | H10 | H11 | 120.0° | 120.0° |
