AX3
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CAD | sing | 1.53Å | 1.53Å | |
| CAC | CAL | sing | 1.53Å | 1.53Å | |
| CAD | CAL | sing | 1.53Å | 1.54Å | |
| CAL | NAH | sing | 1.47Å | 1.48Å | |
| NAH | CAK | sing | 1.38Å | 1.34Å | |
| CAK | NAG | doub | 1.33Å | 1.34Å | Aromatic |
| CAK | NAF | sing | 1.33Å | 1.35Å | Aromatic |
| NAG | CAJ | sing | 1.33Å | 1.34Å | Aromatic |
| NAF | CAI | doub | 1.33Å | 1.34Å | Aromatic |
| CAI | NAA | sing | 1.38Å | 1.33Å | |
| CAI | NAE | sing | 1.33Å | 1.34Å | Aromatic |
| NAE | CAJ | doub | 1.33Å | 1.34Å | Aromatic |
| CAJ | NAB | sing | 1.38Å | 1.33Å | |
| CAC | HAC | sing | 1.09Å | 1.10Å | |
| CAC | HACA | sing | 1.09Å | 1.10Å | |
| CAD | HAD | sing | 1.09Å | 1.10Å | |
| CAD | HADA | sing | 1.09Å | 1.10Å | |
| CAL | HAL | sing | 1.09Å | 1.10Å | |
| NAH | HNAH | sing | 0.97Å | 1.00Å | |
| NAA | HNAA | sing | 0.97Å | 1.00Å | |
| NAA | HNAB | sing | 0.97Å | 1.00Å | |
| NAB | HNAC | sing | 0.97Å | 1.00Å | |
| NAB | HNAD | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | CAC | CAL | 60.3° | 60.0° |
| CAC | CAD | CAL | 60.0° | 60.0° |
| CAD | CAC | HAC | 130.7° | 117.5° |
| CAD | CAC | HACA | 135.8° | 117.5° |
| CAC | CAD | HAD | 130.9° | 117.5° |
| CAC | CAD | HADA | 136.0° | 117.5° |
| CAC | CAL | CAD | 59.7° | 60.0° |
| CAC | CAL | NAH | 115.3° | 117.5° |
| CAL | CAC | HAC | 130.8° | 117.5° |
| CAL | CAC | HACA | 135.8° | 117.5° |
| CAC | CAL | HAL | 136.3° | 117.5° |
| CAD | CAL | NAH | 117.9° | 117.5° |
| CAL | CAD | HAD | 130.9° | 117.5° |
| CAL | CAD | HADA | 136.0° | 117.5° |
| CAD | CAL | HAL | 134.1° | 117.5° |
| CAL | NAH | CAK | 123.9° | 120.0° |
| NAH | CAL | HAL | 94.1° | 115.5° |
| CAL | NAH | HNAH | 104.9° | 120.0° |
| NAH | CAK | NAG | 117.1° | 120.0° |
| NAH | CAK | NAF | 124.7° | 120.0° |
| CAK | NAH | HNAH | 104.9° | 120.0° |
| NAG | CAK | NAF | 118.2° | 119.9° |
| CAK | NAG | CAJ | 120.0° | 120.0° |
| CAK | NAF | CAI | 121.7° | 120.1° |
| NAG | CAJ | NAE | 122.2° | 120.0° |
| NAG | CAJ | NAB | 114.4° | 120.0° |
| NAF | CAI | NAA | 119.3° | 120.0° |
| NAF | CAI | NAE | 120.2° | 120.0° |
| NAA | CAI | NAE | 120.5° | 120.0° |
| CAI | NAA | HNAA | 109.5° | 120.0° |
| CAI | NAA | HNAB | 109.5° | 120.0° |
| CAI | NAE | CAJ | 117.6° | 120.0° |
| NAE | CAJ | NAB | 123.4° | 120.0° |
| CAJ | NAB | HNAC | 109.5° | 120.0° |
| CAJ | NAB | HNAD | 109.5° | 120.0° |
| HAC | CAC | HACA | 75.0° | 115.5° |
| HAD | CAD | HADA | 74.7° | 115.6° |
| HNAA | NAA | HNAB | 109.4° | 120.0° |
| HNAC | NAB | HNAD | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAD | CAC | CAL | HAC | 120.0° | 107.5° |
| CAD | CAC | CAL | HACA | 126.7° | 107.5° |
| CAC | CAD | CAL | HAD | 120.0° | 107.5° |
| CAC | CAD | CAL | HADA | 126.7° | 107.5° |
| CAD | CAC | CAL | NAH | 108.9° | 107.5° |
| CAD | CAC | HAC | HACA | 138.5° | 145.6° |
| CAC | CAD | HAD | HADA | 138.6° | 145.7° |
| CAD | CAC | CAL | HAL | 123.7° | 107.5° |
| CAC | CAL | NAH | HAL | 146.6° | 145.7° |
| CAC | CAL | NAH | CAK | 152.2° | 155.0° |
| CAL | CAC | HAC | HACA | 138.5° | 145.7° |
| CAC | CAL | NAH | HNAH | 87.8° | 25.0° |
| CAD | CAL | NAH | HAL | 145.7° | 145.7° |
| CAD | CAL | NAH | CAK | 84.5° | 136.4° |
| CAL | CAD | HAD | HADA | 138.6° | 145.7° |
| CAD | CAL | NAH | HNAH | 155.5° | 43.6° |
| CAL | NAH | CAK | HNAH | 120.0° | 179.9° |
| CAL | NAH | CAK | NAG | 171.0° | 180.0° |
| CAL | NAH | CAK | NAF | 10.0° | 0.3° |
| NAH | CAL | CAC | HAC | 131.1° | 145.0° |
| NAH | CAL | CAC | HACA | 17.8° | 0.0° |
| NAH | CAL | CAD | HAD | 15.5° | 0.0° |
| NAH | CAL | CAD | HADA | 128.8° | 145.1° |
| NAH | CAK | NAG | NAF | 179.0° | 179.7° |
| NAH | CAK | NAG | CAJ | 179.8° | 180.0° |
| NAH | CAK | NAF | CAI | 179.3° | 180.0° |
| CAK | NAH | CAL | HAL | 61.2° | 9.3° |
| NAG | CAK | NAF | CAI | 0.4° | 0.3° |
| CAK | NAG | CAJ | NAE | 0.2° | 0.0° |
| CAK | NAG | CAJ | NAB | 179.9° | 180.0° |
| NAG | CAK | NAH | HNAH | 51.0° | 0.1° |
| NAF | CAK | NAG | CAJ | 0.8° | 0.3° |
| CAK | NAF | CAI | NAA | 179.5° | 180.0° |
| CAK | NAF | CAI | NAE | 0.5° | 0.1° |
| NAF | CAK | NAH | HNAH | 130.0° | 179.7° |
| NAG | CAJ | NAE | CAI | 0.7° | 0.3° |
| NAG | CAJ | NAE | NAB | 179.7° | 180.0° |
| NAG | CAJ | NAB | HNAC | 111.5° | 0.0° |
| NAG | CAJ | NAB | HNAD | 128.5° | 180.0° |
| NAF | CAI | NAA | NAE | 179.9° | 179.9° |
| NAF | CAI | NAE | CAJ | 1.0° | 0.3° |
| NAF | CAI | NAA | HNAA | 58.9° | 0.0° |
| NAF | CAI | NAA | HNAB | 178.9° | 180.0° |
| NAA | CAI | NAE | CAJ | 179.0° | 179.7° |
| CAI | NAA | HNAA | HNAB | 120.0° | 180.0° |
| CAI | NAE | CAJ | NAB | 179.0° | 179.7° |
| NAE | CAI | NAA | HNAA | 121.0° | 180.0° |
| NAE | CAI | NAA | HNAB | 1.0° | 0.0° |
| NAE | CAJ | NAB | HNAC | 68.2° | 180.0° |
| NAE | CAJ | NAB | HNAD | 51.8° | 0.0° |
| CAJ | NAB | HNAC | HNAD | 120.0° | 180.0° |
| HAC | CAC | CAD | HAD | 119.9° | 145.0° |
| HAC | CAC | CAD | HADA | 6.7° | 0.1° |
| HAC | CAC | CAL | HAL | 3.7° | 0.0° |
| HACA | CAC | CAD | HAD | 6.7° | 0.1° |
| HACA | CAC | CAD | HADA | 106.6° | 145.0° |
| HACA | CAC | CAL | HAL | 109.6° | 145.0° |
| HAD | CAD | CAL | HAL | 113.1° | 145.0° |
| HADA | CAD | CAL | HAL | 0.2° | 0.1° |
| HAL | CAL | NAH | HNAH | 58.8° | 170.7° |
