JRB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | CAF | sing | 1.53Å | 1.53Å | |
| CAH | NAM | sing | 1.47Å | 1.49Å | |
| CAF | NAJ | sing | 1.47Å | 1.47Å | |
| NAJ | CAG | sing | 1.47Å | 1.48Å | |
| CAG | CAI | sing | 1.53Å | 1.53Å | |
| CAI | NAM | sing | 1.47Å | 1.49Å | |
| NAM | CAL | sing | 1.40Å | 1.41Å | |
| CAL | CAE | sing | 1.39Å | 1.40Å | Aromatic |
| CAL | CAK | doub | 1.39Å | 1.40Å | Aromatic |
| CAE | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| CAC | CAB | sing | 1.38Å | 1.39Å | Aromatic |
| CAB | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| CAD | CAK | sing | 1.39Å | 1.39Å | Aromatic |
| CAK | NAA | sing | 1.40Å | 1.33Å | |
| CAH | HAH1 | sing | 1.09Å | 1.10Å | |
| CAH | HAH2 | sing | 1.09Å | 1.10Å | |
| CAF | HAF1 | sing | 1.09Å | 1.10Å | |
| CAF | HAF2 | sing | 1.09Å | 1.10Å | |
| NAJ | HAJ | sing | 1.01Å | 1.00Å | |
| CAG | HAG1 | sing | 1.09Å | 1.10Å | |
| CAG | HAG2 | sing | 1.09Å | 1.10Å | |
| CAI | HAI1 | sing | 1.09Å | 1.10Å | |
| CAI | HAI2 | sing | 1.09Å | 1.10Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAC | HAC | sing | 1.08Å | 1.08Å | |
| CAB | HAB | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| NAA | HAA1 | sing | 0.97Å | 1.00Å | |
| NAA | HAA2 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | CAH | NAM | 111.0° | 109.4° |
| CAH | CAF | NAJ | 109.3° | 109.3° |
| CAF | CAH | HAH1 | 109.1° | 109.5° |
| CAF | CAH | HAH2 | 109.1° | 109.5° |
| CAH | CAF | HAF1 | 109.5° | 109.5° |
| CAH | CAF | HAF2 | 109.5° | 109.5° |
| CAH | NAM | CAI | 121.5° | 110.9° |
| CAH | NAM | CAL | 119.6° | 111.0° |
| NAM | CAH | HAH1 | 109.1° | 109.5° |
| NAM | CAH | HAH2 | 109.1° | 109.5° |
| CAF | NAJ | CAG | 108.2° | 110.9° |
| NAJ | CAF | HAF1 | 109.5° | 109.5° |
| NAJ | CAF | HAF2 | 109.5° | 109.5° |
| CAF | NAJ | HAJ | 109.8° | 110.9° |
| NAJ | CAG | CAI | 111.3° | 109.4° |
| CAG | NAJ | HAJ | 109.8° | 111.1° |
| NAJ | CAG | HAG1 | 109.0° | 109.5° |
| NAJ | CAG | HAG2 | 109.0° | 109.5° |
| CAG | CAI | NAM | 112.8° | 109.3° |
| CAI | CAG | HAG1 | 109.0° | 109.5° |
| CAI | CAG | HAG2 | 109.0° | 109.5° |
| CAG | CAI | HAI1 | 108.6° | 109.5° |
| CAG | CAI | HAI2 | 108.6° | 109.5° |
| CAI | NAM | CAL | 118.4° | 111.0° |
| NAM | CAI | HAI1 | 108.6° | 109.5° |
| NAM | CAI | HAI2 | 108.6° | 109.5° |
| NAM | CAL | CAE | 117.7° | 120.1° |
| NAM | CAL | CAK | 122.9° | 120.1° |
| CAE | CAL | CAK | 119.4° | 119.8° |
| CAL | CAE | CAC | 120.7° | 120.0° |
| CAL | CAE | HAE | 119.7° | 120.0° |
| CAL | CAK | CAD | 119.7° | 119.8° |
| CAL | CAK | NAA | 121.7° | 120.1° |
| CAE | CAC | CAB | 119.6° | 120.2° |
| CAC | CAE | HAE | 119.7° | 120.0° |
| CAE | CAC | HAC | 120.2° | 119.8° |
| CAC | CAB | CAD | 120.1° | 120.2° |
| CAB | CAC | HAC | 120.2° | 119.9° |
| CAC | CAB | HAB | 120.0° | 119.9° |
| CAB | CAD | CAK | 120.6° | 120.0° |
| CAD | CAB | HAB | 119.9° | 119.9° |
| CAB | CAD | HAD | 119.7° | 120.0° |
| CAD | CAK | NAA | 118.7° | 120.1° |
| CAK | CAD | HAD | 119.7° | 120.0° |
| CAK | NAA | HAA1 | 109.5° | 119.9° |
| CAK | NAA | HAA2 | 109.5° | 120.1° |
| HAH1 | CAH | HAH2 | 109.5° | 109.4° |
| HAF1 | CAF | HAF2 | 109.5° | 109.5° |
| HAG1 | CAG | HAG2 | 109.5° | 109.5° |
| HAI1 | CAI | HAI2 | 109.5° | 109.5° |
| HAA1 | NAA | HAA2 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAF | CAH | NAM | HAH1 | 120.3° | 120.0° |
| CAF | CAH | NAM | HAH2 | 120.2° | 120.0° |
| CAH | CAF | NAJ | HAF1 | 120.0° | 120.0° |
| CAH | CAF | NAJ | HAF2 | 120.0° | 120.0° |
| CAH | CAF | NAJ | CAG | 69.8° | 59.3° |
| CAF | CAH | NAM | CAI | 31.4° | 59.3° |
| CAF | CAH | NAM | CAL | 156.6° | 176.8° |
| CAF | CAH | HAH1 | HAH2 | 119.3° | 120.0° |
| CAH | CAF | HAF1 | HAF2 | 120.1° | 120.1° |
| CAH | CAF | NAJ | HAJ | 170.4° | 176.8° |
| NAM | CAH | CAF | NAJ | 51.5° | 58.4° |
| CAH | NAM | CAI | CAG | 26.4° | 59.3° |
| CAH | NAM | CAI | CAL | 172.0° | 123.9° |
| CAH | NAM | CAL | CAE | 118.6° | 60.1° |
| CAH | NAM | CAL | CAK | 60.8° | 119.8° |
| NAM | CAH | HAH1 | HAH2 | 119.3° | 120.0° |
| NAM | CAH | CAF | HAF1 | 68.5° | 61.5° |
| NAM | CAH | CAF | HAF2 | 171.4° | 178.3° |
| CAH | NAM | CAI | HAI1 | 147.0° | 179.3° |
| CAH | NAM | CAI | HAI2 | 94.1° | 60.6° |
| CAF | NAJ | CAG | HAJ | 119.8° | 123.8° |
| CAF | NAJ | CAG | CAI | 64.4° | 59.3° |
| NAJ | CAF | CAH | HAH1 | 68.8° | 61.6° |
| NAJ | CAF | CAH | HAH2 | 171.7° | 178.4° |
| NAJ | CAF | HAF1 | HAF2 | 120.1° | 120.0° |
| CAF | NAJ | CAG | HAG1 | 55.9° | 60.6° |
| CAF | NAJ | CAG | HAG2 | 175.3° | 179.3° |
| NAJ | CAG | CAI | HAG1 | 120.3° | 120.0° |
| NAJ | CAG | CAI | HAG2 | 120.3° | 120.0° |
| NAJ | CAG | CAI | NAM | 41.4° | 58.4° |
| CAG | NAJ | CAF | HAF1 | 50.2° | 60.7° |
| CAG | NAJ | CAF | HAF2 | 170.2° | 179.3° |
| NAJ | CAG | HAG1 | HAG2 | 119.2° | 120.1° |
| NAJ | CAG | CAI | HAI1 | 161.9° | 178.4° |
| NAJ | CAG | CAI | HAI2 | 79.1° | 61.5° |
| CAG | CAI | NAM | HAI1 | 120.5° | 120.0° |
| CAG | CAI | NAM | HAI2 | 120.5° | 119.9° |
| CAG | CAI | NAM | CAL | 161.5° | 176.8° |
| CAI | CAG | NAJ | HAJ | 175.8° | 176.9° |
| CAI | CAG | HAG1 | HAG2 | 119.1° | 120.0° |
| CAG | CAI | HAI1 | HAI2 | 118.4° | 120.0° |
| CAI | NAM | CAL | CAE | 53.6° | 63.7° |
| CAI | NAM | CAL | CAK | 127.0° | 116.4° |
| CAI | NAM | CAH | HAH1 | 88.8° | 60.6° |
| CAI | NAM | CAH | HAH2 | 151.6° | 179.4° |
| NAM | CAI | CAG | HAG1 | 78.9° | 61.6° |
| NAM | CAI | CAG | HAG2 | 161.7° | 178.4° |
| NAM | CAI | HAI1 | HAI2 | 118.5° | 120.1° |
| NAM | CAL | CAE | CAK | 179.4° | 179.8° |
| NAM | CAL | CAE | CAC | 179.9° | 179.9° |
| NAM | CAL | CAK | CAD | 179.8° | 179.7° |
| NAM | CAL | CAK | NAA | 0.6° | 0.1° |
| CAL | NAM | CAH | HAH1 | 83.1° | 63.2° |
| CAL | NAM | CAH | HAH2 | 36.4° | 56.8° |
| CAL | NAM | CAI | HAI1 | 41.0° | 56.9° |
| CAL | NAM | CAI | HAI2 | 78.0° | 63.3° |
| NAM | CAL | CAE | HAE | 0.1° | 0.0° |
| CAL | CAE | CAC | HAE | 180.0° | 180.0° |
| CAL | CAE | CAC | CAB | 0.8° | 0.0° |
| CAE | CAL | CAK | CAD | 0.5° | 0.5° |
| CAE | CAL | CAK | NAA | 179.9° | 179.7° |
| CAL | CAE | CAC | HAC | 179.2° | 180.0° |
| CAK | CAL | CAE | CAC | 0.7° | 0.2° |
| CAL | CAK | CAD | CAB | 0.4° | 0.6° |
| CAL | CAK | CAD | NAA | 179.6° | 179.8° |
| CAK | CAL | CAE | HAE | 179.3° | 179.8° |
| CAL | CAK | CAD | HAD | 179.6° | 179.7° |
| CAL | CAK | NAA | HAA1 | 180.0° | 0.0° |
| CAL | CAK | NAA | HAA2 | 60.0° | 180.0° |
| CAE | CAC | CAB | HAC | 180.0° | 180.0° |
| CAE | CAC | CAB | CAD | 0.6° | 0.1° |
| CAE | CAC | CAB | HAB | 179.4° | 180.0° |
| CAC | CAB | CAD | HAB | 180.0° | 180.0° |
| CAC | CAB | CAD | CAK | 0.4° | 0.3° |
| CAB | CAC | CAE | HAE | 179.3° | 180.0° |
| CAC | CAB | CAD | HAD | 179.6° | 180.0° |
| CAB | CAD | CAK | HAD | 180.0° | 179.7° |
| CAB | CAD | CAK | NAA | 179.9° | 179.7° |
| CAD | CAB | CAC | HAC | 179.4° | 180.0° |
| CAK | CAD | CAB | HAB | 179.6° | 179.7° |
| CAD | CAK | NAA | HAA1 | 0.4° | 179.7° |
| CAD | CAK | NAA | HAA2 | 120.5° | 0.3° |
| NAA | CAK | CAD | HAD | 0.1° | 0.0° |
| CAK | NAA | HAA1 | HAA2 | 120.0° | 180.0° |
| HAH1 | CAH | CAF | HAF1 | 171.3° | 178.5° |
| HAH1 | CAH | CAF | HAF2 | 51.2° | 58.4° |
| HAH2 | CAH | CAF | HAF1 | 51.7° | 58.5° |
| HAH2 | CAH | CAF | HAF2 | 68.4° | 61.7° |
| HAF1 | CAF | NAJ | HAJ | 69.7° | 63.2° |
| HAF2 | CAF | NAJ | HAJ | 50.4° | 56.8° |
| HAJ | NAJ | CAG | HAG1 | 63.9° | 63.2° |
| HAJ | NAJ | CAG | HAG2 | 55.5° | 56.9° |
| HAG1 | CAG | CAI | HAI1 | 41.6° | 58.4° |
| HAG1 | CAG | CAI | HAI2 | 160.6° | 178.5° |
| HAG2 | CAG | CAI | HAI1 | 77.8° | 61.6° |
| HAG2 | CAG | CAI | HAI2 | 41.2° | 58.5° |
| HAE | CAE | CAC | HAC | 0.8° | 0.1° |
| HAC | CAC | CAB | HAB | 0.6° | 0.0° |
| HAB | CAB | CAD | HAD | 0.4° | 0.0° |
