428
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | CAD | doub | 1.36Å | 1.39Å | Aromatic |
| CAH | CAI | sing | 1.41Å | 1.39Å | Aromatic |
| CAD | CAA | sing | 1.41Å | 1.39Å | Aromatic |
| OAK | CAI | sing | 1.36Å | 1.36Å | |
| CAI | NAF | doub | 1.31Å | 1.34Å | Aromatic |
| CAA | NAC | doub | 1.33Å | 1.33Å | Aromatic |
| CAA | NAB | sing | 1.37Å | 1.40Å | Aromatic |
| NAC | CAG | sing | 1.33Å | 1.33Å | Aromatic |
| CAM | CAJ | sing | 1.53Å | 1.53Å | |
| NAF | NAB | sing | 1.40Å | 1.23Å | Aromatic |
| NAB | CAE | sing | 1.36Å | 1.33Å | Aromatic |
| CAG | CAE | doub | 1.36Å | 1.33Å | Aromatic |
| CAG | CAJ | sing | 1.51Å | 1.53Å | |
| CAJ | CAL | sing | 1.53Å | 1.53Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| OAK | HOAK | sing | 0.97Å | 0.95Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ | sing | 1.09Å | 1.10Å | |
| CAL | H1AL | sing | 1.09Å | 1.10Å | |
| CAL | H2AL | sing | 1.09Å | 1.10Å | |
| CAL | H3AL | sing | 1.09Å | 1.10Å | |
| CAM | H1AM | sing | 1.09Å | 1.10Å | |
| CAM | H2AM | sing | 1.09Å | 1.10Å | |
| CAM | H3AM | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | CAH | CAI | 118.6° | 120.1° |
| CAH | CAD | CAA | 117.6° | 119.2° |
| CAH | CAD | HAD | 121.2° | 120.4° |
| CAD | CAH | HAH | 120.7° | 120.0° |
| CAH | CAI | OAK | 119.9° | 119.6° |
| CAH | CAI | NAF | 120.1° | 120.8° |
| CAI | CAH | HAH | 120.7° | 119.9° |
| CAD | CAA | NAC | 133.1° | 132.7° |
| CAD | CAA | NAB | 119.1° | 119.2° |
| CAA | CAD | HAD | 121.2° | 120.3° |
| OAK | CAI | NAF | 120.0° | 119.6° |
| CAI | OAK | HOAK | 109.5° | 114.0° |
| CAI | NAF | NAB | 123.0° | 120.5° |
| NAC | CAA | NAB | 107.8° | 108.1° |
| CAA | NAC | CAG | 107.0° | 109.0° |
| CAA | NAB | NAF | 121.7° | 120.1° |
| CAA | NAB | CAE | 106.7° | 107.1° |
| NAC | CAG | CAE | 110.8° | 108.6° |
| NAC | CAG | CAJ | 123.5° | 125.7° |
| CAM | CAJ | CAG | 109.8° | 109.5° |
| CAM | CAJ | CAL | 110.8° | 109.5° |
| CAM | CAJ | HAJ | 109.2° | 109.5° |
| CAJ | CAM | H1AM | 109.5° | 109.4° |
| CAJ | CAM | H2AM | 109.5° | 109.5° |
| CAJ | CAM | H3AM | 109.5° | 109.4° |
| NAF | NAB | CAE | 131.6° | 132.8° |
| NAB | CAE | CAG | 107.6° | 107.2° |
| NAB | CAE | HAE | 126.2° | 126.4° |
| CAE | CAG | CAJ | 125.6° | 125.7° |
| CAG | CAE | HAE | 126.2° | 126.4° |
| CAG | CAJ | CAL | 111.9° | 109.4° |
| CAG | CAJ | HAJ | 108.0° | 109.4° |
| CAL | CAJ | HAJ | 106.9° | 109.5° |
| CAJ | CAL | H1AL | 109.5° | 109.5° |
| CAJ | CAL | H2AL | 109.5° | 109.5° |
| CAJ | CAL | H3AL | 109.5° | 109.5° |
| H1AL | CAL | H2AL | 109.4° | 109.4° |
| H1AL | CAL | H3AL | 109.5° | 109.5° |
| H2AL | CAL | H3AL | 109.4° | 109.5° |
| H1AM | CAM | H2AM | 109.5° | 109.5° |
| H1AM | CAM | H3AM | 109.5° | 109.5° |
| H2AM | CAM | H3AM | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAD | CAH | CAI | HAH | 180.0° | 179.9° |
| CAH | CAD | CAA | HAD | 180.0° | 179.9° |
| CAD | CAH | CAI | OAK | 179.5° | 180.0° |
| CAD | CAH | CAI | NAF | 0.2° | 0.1° |
| CAH | CAD | CAA | NAC | 179.6° | 180.0° |
| CAH | CAD | CAA | NAB | 0.1° | 0.2° |
| CAI | CAH | CAD | CAA | 0.0° | 0.1° |
| CAH | CAI | OAK | NAF | 179.6° | 179.9° |
| CAH | CAI | NAF | NAB | 0.2° | 0.2° |
| CAI | CAH | CAD | HAD | 180.0° | 179.9° |
| CAH | CAI | OAK | HOAK | 179.6° | 180.0° |
| CAD | CAA | NAC | NAB | 179.7° | 179.8° |
| CAD | CAA | NAC | CAG | 179.7° | 179.8° |
| CAD | CAA | NAB | NAF | 0.1° | 0.2° |
| CAD | CAA | NAB | CAE | 179.7° | 179.8° |
| CAA | CAD | CAH | HAH | 180.0° | 179.9° |
| OAK | CAI | NAF | NAB | 179.5° | 180.0° |
| OAK | CAI | CAH | HAH | 0.5° | 0.1° |
| CAI | NAF | NAB | CAA | 0.0° | 0.0° |
| CAI | NAF | NAB | CAE | 179.5° | 179.9° |
| NAF | CAI | OAK | HOAK | 0.0° | 0.2° |
| NAF | CAI | CAH | HAH | 179.9° | 179.7° |
| NAC | CAA | NAB | NAF | 179.7° | 180.0° |
| NAC | CAA | NAB | CAE | 0.0° | 0.0° |
| CAA | NAC | CAG | CAE | 0.0° | 0.0° |
| CAA | NAC | CAG | CAJ | 179.6° | 180.0° |
| NAC | CAA | CAD | HAD | 0.4° | 0.0° |
| NAB | CAA | NAC | CAG | 0.0° | 0.0° |
| CAA | NAB | NAF | CAE | 179.5° | 179.9° |
| CAA | NAB | CAE | CAG | 0.0° | 0.1° |
| NAB | CAA | CAD | HAD | 179.9° | 179.7° |
| CAA | NAB | CAE | HAE | 180.0° | 179.9° |
| NAC | CAG | CAJ | CAM | 58.6° | 145.0° |
| NAC | CAG | CAE | NAB | 0.0° | 0.1° |
| NAC | CAG | CAE | CAJ | 179.6° | 180.0° |
| NAC | CAG | CAJ | CAL | 177.8° | 95.0° |
| NAC | CAG | CAE | HAE | 180.0° | 179.9° |
| NAC | CAG | CAJ | HAJ | 60.3° | 25.0° |
| CAM | CAJ | CAG | CAE | 120.9° | 35.0° |
| CAM | CAJ | CAG | CAL | 123.6° | 120.0° |
| CAM | CAJ | CAG | HAJ | 119.0° | 120.0° |
| CAM | CAJ | CAL | HAJ | 118.9° | 120.0° |
| CAM | CAJ | CAL | H1AL | 180.0° | 60.0° |
| CAM | CAJ | CAL | H2AL | 60.0° | 60.0° |
| CAM | CAJ | CAL | H3AL | 60.0° | 180.0° |
| CAJ | CAM | H1AM | H2AM | 120.0° | 120.0° |
| CAJ | CAM | H1AM | H3AM | 120.0° | 120.0° |
| CAJ | CAM | H2AM | H3AM | 120.0° | 120.0° |
| NAF | NAB | CAE | CAG | 179.6° | 180.0° |
| NAF | NAB | CAE | HAE | 0.4° | 0.0° |
| NAB | CAE | CAG | HAE | 180.0° | 180.0° |
| NAB | CAE | CAG | CAJ | 179.6° | 180.0° |
| CAE | CAG | CAJ | CAL | 2.7° | 85.0° |
| CAE | CAG | CAJ | HAJ | 120.1° | 155.0° |
| CAG | CAJ | CAL | HAJ | 118.1° | 120.0° |
| CAJ | CAG | CAE | HAE | 0.4° | 0.0° |
| CAG | CAJ | CAL | H1AL | 57.0° | 60.0° |
| CAG | CAJ | CAL | H2AL | 63.0° | 180.0° |
| CAG | CAJ | CAL | H3AL | 177.0° | 60.0° |
| CAG | CAJ | CAM | H1AM | 180.0° | 180.0° |
| CAG | CAJ | CAM | H2AM | 60.0° | 60.0° |
| CAG | CAJ | CAM | H3AM | 60.0° | 60.0° |
| CAJ | CAL | H1AL | H2AL | 120.0° | 120.0° |
| CAJ | CAL | H1AL | H3AL | 120.0° | 120.1° |
| CAJ | CAL | H2AL | H3AL | 120.0° | 120.0° |
| CAL | CAJ | CAM | H1AM | 55.8° | 60.0° |
| CAL | CAJ | CAM | H2AM | 64.2° | 60.0° |
| CAL | CAJ | CAM | H3AM | 175.8° | 180.0° |
| HAD | CAD | CAH | HAH | 0.0° | 0.0° |
| HAJ | CAJ | CAL | H1AL | 61.1° | 180.0° |
| HAJ | CAJ | CAL | H2AL | 178.9° | 60.0° |
| HAJ | CAJ | CAL | H3AL | 58.9° | 60.0° |
| HAJ | CAJ | CAM | H1AM | 61.7° | 60.0° |
| HAJ | CAJ | CAM | H2AM | 178.2° | 180.0° |
| HAJ | CAJ | CAM | H3AM | 58.3° | 60.0° |
| H1AL | CAL | H2AL | H3AL | 120.0° | 120.0° |
| H1AM | CAM | H2AM | H3AM | 120.0° | 120.0° |
