53X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAR | CAQ | sing | 1.53Å | 1.52Å | |
| CAQ | NAG | sing | 1.46Å | 1.46Å | |
| NAG | CAH | sing | 1.37Å | 1.32Å | Aromatic |
| NAG | CAE | sing | 1.38Å | 1.34Å | Aromatic |
| CAH | CAI | doub | 1.35Å | 1.40Å | Aromatic |
| CAE | CAD | doub | 1.39Å | 1.40Å | Aromatic |
| CAE | CAF | sing | 1.41Å | 1.39Å | Aromatic |
| CAD | CAC | sing | 1.38Å | 1.38Å | Aromatic |
| CAI | CAF | sing | 1.47Å | 1.40Å | Aromatic |
| CAI | CAJ | sing | 1.48Å | 1.51Å | |
| CAF | CAA | doub | 1.39Å | 1.39Å | Aromatic |
| CAC | CAB | doub | 1.39Å | 1.39Å | Aromatic |
| CAJ | NAN | doub | 1.32Å | 1.31Å | Aromatic |
| CAJ | CAK | sing | 1.40Å | 1.40Å | Aromatic |
| NAN | NAM | sing | 1.40Å | 1.32Å | Aromatic |
| CAA | CAB | sing | 1.37Å | 1.40Å | Aromatic |
| CAK | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| NAM | CAP | sing | 1.47Å | 1.46Å | |
| NAM | CAL | sing | 1.37Å | 1.33Å | Aromatic |
| CAL | CAO | sing | 1.47Å | 1.51Å | |
| OAS | CAO | doub | 1.22Å | 1.25Å | |
| CAO | OAT | sing | 1.35Å | 1.26Å | |
| OAT | H1 | sing | 0.97Å | 0.95Å | |
| CAK | HAK1 | sing | 1.08Å | 1.08Å | |
| CAP | HAP3 | sing | 1.09Å | 1.10Å | |
| CAP | HAP2 | sing | 1.09Å | 1.10Å | |
| CAP | HAP1 | sing | 1.09Å | 1.10Å | |
| CAH | HAH1 | sing | 1.08Å | 1.08Å | |
| CAA | HAA1 | sing | 1.08Å | 1.08Å | |
| CAB | HAB1 | sing | 1.08Å | 1.08Å | |
| CAC | HAC1 | sing | 1.08Å | 1.08Å | |
| CAD | HAD1 | sing | 1.08Å | 1.08Å | |
| CAQ | HAQ1 | sing | 1.09Å | 1.10Å | |
| CAQ | HAQ2 | sing | 1.09Å | 1.10Å | |
| CAR | HAR1 | sing | 1.09Å | 1.10Å | |
| CAR | HAR3 | sing | 1.09Å | 1.10Å | |
| CAR | HAR2 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAR | CAQ | NAG | 112.8° | 109.5° |
| CAR | CAQ | HAQ1 | 108.6° | 109.5° |
| CAR | CAQ | HAQ2 | 108.7° | 109.4° |
| CAQ | CAR | HAR1 | 109.5° | 109.5° |
| CAQ | CAR | HAR3 | 109.5° | 109.5° |
| CAQ | CAR | HAR2 | 109.5° | 109.4° |
| CAQ | NAG | CAH | 127.5° | 125.0° |
| CAQ | NAG | CAE | 123.0° | 124.9° |
| NAG | CAQ | HAQ1 | 108.6° | 109.5° |
| NAG | CAQ | HAQ2 | 108.6° | 109.5° |
| CAH | NAG | CAE | 109.6° | 110.2° |
| NAG | CAH | CAI | 108.7° | 109.7° |
| NAG | CAH | HAH1 | 125.6° | 125.2° |
| NAG | CAE | CAD | 129.9° | 133.4° |
| NAG | CAE | CAF | 109.3° | 107.3° |
| CAH | CAI | CAF | 106.6° | 106.7° |
| CAH | CAI | CAJ | 127.9° | 126.6° |
| CAI | CAH | HAH1 | 125.7° | 125.1° |
| CAD | CAE | CAF | 120.8° | 119.3° |
| CAE | CAD | CAC | 119.3° | 119.8° |
| CAE | CAD | HAD1 | 120.4° | 120.1° |
| CAE | CAF | CAI | 105.9° | 106.0° |
| CAE | CAF | CAA | 120.0° | 120.0° |
| CAD | CAC | CAB | 120.1° | 120.7° |
| CAD | CAC | HAC1 | 120.0° | 119.7° |
| CAC | CAD | HAD1 | 120.4° | 120.1° |
| CAF | CAI | CAJ | 125.6° | 126.6° |
| CAI | CAF | CAA | 134.1° | 134.0° |
| CAI | CAJ | NAN | 127.1° | 125.8° |
| CAI | CAJ | CAK | 124.4° | 125.8° |
| CAF | CAA | CAB | 119.1° | 119.8° |
| CAF | CAA | HAA1 | 120.4° | 120.1° |
| CAC | CAB | CAA | 120.7° | 120.5° |
| CAC | CAB | HAB1 | 119.6° | 119.8° |
| CAB | CAC | HAC1 | 120.0° | 119.7° |
| NAN | CAJ | CAK | 108.5° | 108.5° |
| CAJ | NAN | NAM | 109.5° | 108.7° |
| CAJ | CAK | CAL | 104.5° | 107.6° |
| CAJ | CAK | HAK1 | 127.7° | 126.1° |
| NAN | NAM | CAP | 122.0° | 126.1° |
| NAN | NAM | CAL | 110.0° | 107.9° |
| CAB | CAA | HAA1 | 120.4° | 120.1° |
| CAA | CAB | HAB1 | 119.6° | 119.8° |
| CAK | CAL | NAM | 107.5° | 107.2° |
| CAK | CAL | CAO | 127.3° | 126.4° |
| CAL | CAK | HAK1 | 127.8° | 126.2° |
| CAP | NAM | CAL | 128.0° | 126.0° |
| NAM | CAP | HAP3 | 109.5° | 109.5° |
| NAM | CAP | HAP2 | 109.5° | 109.4° |
| NAM | CAP | HAP1 | 109.5° | 109.5° |
| NAM | CAL | CAO | 125.2° | 126.4° |
| CAL | CAO | OAS | 116.7° | 120.0° |
| CAL | CAO | OAT | 122.1° | 120.0° |
| OAS | CAO | OAT | 121.2° | 120.0° |
| CAO | OAT | H1 | 109.5° | 117.0° |
| HAP3 | CAP | HAP2 | 109.4° | 109.5° |
| HAP3 | CAP | HAP1 | 109.4° | 109.5° |
| HAP2 | CAP | HAP1 | 109.5° | 109.5° |
| HAQ1 | CAQ | HAQ2 | 109.4° | 109.5° |
| HAR1 | CAR | HAR3 | 109.4° | 109.5° |
| HAR1 | CAR | HAR2 | 109.5° | 109.4° |
| HAR3 | CAR | HAR2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAR | CAQ | NAG | HAQ1 | 120.5° | 120.0° |
| CAR | CAQ | NAG | HAQ2 | 120.5° | 120.0° |
| CAR | CAQ | NAG | CAH | 21.9° | 95.0° |
| CAR | CAQ | NAG | CAE | 159.1° | 84.7° |
| CAR | CAQ | HAQ1 | HAQ2 | 118.5° | 119.9° |
| CAQ | CAR | HAR1 | HAR3 | 120.0° | 120.1° |
| CAQ | CAR | HAR1 | HAR2 | 120.0° | 119.9° |
| CAQ | CAR | HAR3 | HAR2 | 120.0° | 120.0° |
| CAQ | NAG | CAH | CAE | 179.1° | 179.8° |
| CAQ | NAG | CAH | CAI | 179.2° | 179.9° |
| CAQ | NAG | CAE | CAD | 0.6° | 0.3° |
| CAQ | NAG | CAE | CAF | 179.2° | 179.8° |
| CAQ | NAG | CAH | HAH1 | 0.7° | 0.0° |
| NAG | CAQ | HAQ1 | HAQ2 | 118.5° | 120.1° |
| NAG | CAQ | CAR | HAR1 | 180.0° | 179.9° |
| NAG | CAQ | CAR | HAR3 | 60.0° | 60.0° |
| NAG | CAQ | CAR | HAR2 | 60.0° | 60.0° |
| NAG | CAH | CAI | HAH1 | 180.0° | 180.0° |
| CAH | NAG | CAE | CAD | 179.7° | 180.0° |
| CAH | NAG | CAE | CAF | 0.0° | 0.4° |
| NAG | CAH | CAI | CAF | 0.1° | 0.0° |
| NAG | CAH | CAI | CAJ | 179.6° | 179.8° |
| CAH | NAG | CAQ | HAQ1 | 98.6° | 25.0° |
| CAH | NAG | CAQ | HAQ2 | 142.4° | 145.0° |
| CAE | NAG | CAH | CAI | 0.1° | 0.3° |
| NAG | CAE | CAD | CAF | 179.7° | 179.5° |
| NAG | CAE | CAD | CAC | 179.8° | 179.5° |
| NAG | CAE | CAF | CAI | 0.0° | 0.4° |
| NAG | CAE | CAF | CAA | 179.9° | 179.6° |
| CAE | NAG | CAH | HAH1 | 179.9° | 179.7° |
| NAG | CAE | CAD | HAD1 | 0.2° | 0.5° |
| CAE | NAG | CAQ | HAQ1 | 80.4° | 155.3° |
| CAE | NAG | CAQ | HAQ2 | 38.6° | 35.2° |
| CAH | CAI | CAF | CAE | 0.1° | 0.2° |
| CAH | CAI | CAF | CAJ | 179.5° | 179.8° |
| CAH | CAI | CAF | CAA | 180.0° | 179.8° |
| CAH | CAI | CAJ | NAN | 136.5° | 179.7° |
| CAH | CAI | CAJ | CAK | 45.0° | 0.2° |
| CAE | CAD | CAC | HAD1 | 180.0° | 180.0° |
| CAD | CAE | CAF | CAI | 179.8° | 180.0° |
| CAD | CAE | CAF | CAA | 0.3° | 0.0° |
| CAE | CAD | CAC | CAB | 0.5° | 0.0° |
| CAE | CAD | CAC | HAC1 | 179.4° | 180.0° |
| CAF | CAE | CAD | CAC | 0.5° | 0.0° |
| CAE | CAF | CAI | CAA | 179.9° | 180.0° |
| CAE | CAF | CAI | CAJ | 179.6° | 179.9° |
| CAE | CAF | CAA | CAB | 0.1° | 0.1° |
| CAE | CAF | CAA | HAA1 | 179.9° | 180.0° |
| CAF | CAE | CAD | HAD1 | 179.5° | 180.0° |
| CAD | CAC | CAB | HAC1 | 180.0° | 179.9° |
| CAD | CAC | CAB | CAA | 0.3° | 0.0° |
| CAD | CAC | CAB | HAB1 | 179.7° | 180.0° |
| CAF | CAI | CAJ | NAN | 44.1° | 0.0° |
| CAF | CAI | CAJ | CAK | 134.3° | 180.0° |
| CAI | CAF | CAA | CAB | 179.9° | 180.0° |
| CAF | CAI | CAH | HAH1 | 179.8° | 180.0° |
| CAI | CAF | CAA | HAA1 | 0.1° | 0.1° |
| CAJ | CAI | CAF | CAA | 0.6° | 0.0° |
| CAI | CAJ | NAN | CAK | 178.6° | 180.0° |
| CAI | CAJ | NAN | NAM | 180.0° | 180.0° |
| CAI | CAJ | CAK | CAL | 179.9° | 179.9° |
| CAI | CAJ | CAK | HAK1 | 0.1° | 0.1° |
| CAJ | CAI | CAH | HAH1 | 0.4° | 0.2° |
| CAF | CAA | CAB | CAC | 0.1° | 0.1° |
| CAF | CAA | CAB | HAA1 | 180.0° | 179.9° |
| CAF | CAA | CAB | HAB1 | 179.9° | 180.0° |
| CAC | CAB | CAA | HAB1 | 180.0° | 180.0° |
| CAC | CAB | CAA | HAA1 | 179.9° | 180.0° |
| CAB | CAC | CAD | HAD1 | 179.5° | 180.0° |
| NAN | CAJ | CAK | CAL | 1.3° | 0.2° |
| CAJ | NAN | NAM | CAP | 180.0° | 179.9° |
| CAJ | NAN | NAM | CAL | 0.9° | 0.2° |
| NAN | CAJ | CAK | HAK1 | 178.7° | 179.9° |
| CAK | CAJ | NAN | NAM | 1.4° | 0.0° |
| CAJ | CAK | CAL | HAK1 | 180.0° | 180.0° |
| CAJ | CAK | CAL | NAM | 0.7° | 0.3° |
| CAJ | CAK | CAL | CAO | 179.7° | 180.0° |
| NAN | NAM | CAL | CAK | 0.1° | 0.3° |
| NAN | NAM | CAP | CAL | 178.9° | 179.9° |
| NAN | NAM | CAL | CAO | 179.6° | 180.0° |
| NAN | NAM | CAP | HAP3 | 0.0° | 89.9° |
| NAN | NAM | CAP | HAP2 | 120.0° | 30.0° |
| NAN | NAM | CAP | HAP1 | 120.0° | 150.0° |
| CAA | CAB | CAC | HAC1 | 179.6° | 180.0° |
| CAK | CAL | NAM | CAP | 179.1° | 179.8° |
| CAK | CAL | NAM | CAO | 179.6° | 179.7° |
| CAK | CAL | CAO | OAS | 157.8° | 0.1° |
| CAK | CAL | CAO | OAT | 22.6° | 179.7° |
| CAP | NAM | CAL | CAO | 0.5° | 0.1° |
| NAM | CAP | HAP3 | HAP2 | 120.0° | 119.9° |
| NAM | CAP | HAP3 | HAP1 | 120.0° | 120.0° |
| NAM | CAP | HAP2 | HAP1 | 120.0° | 120.0° |
| NAM | CAL | CAO | OAS | 22.6° | 179.7° |
| NAM | CAL | CAO | OAT | 156.9° | 0.6° |
| NAM | CAL | CAK | HAK1 | 179.3° | 179.8° |
| CAL | NAM | CAP | HAP3 | 178.9° | 90.0° |
| CAL | NAM | CAP | HAP2 | 61.1° | 150.0° |
| CAL | NAM | CAP | HAP1 | 59.0° | 30.0° |
| CAL | CAO | OAS | OAT | 179.6° | 179.7° |
| CAL | CAO | OAT | H1 | 179.5° | 179.7° |
| CAO | CAL | CAK | HAK1 | 0.3° | 0.1° |
| OAS | CAO | OAT | H1 | 0.0° | 0.1° |
| HAP3 | CAP | HAP2 | HAP1 | 119.9° | 120.1° |
| HAA1 | CAA | CAB | HAB1 | 0.1° | 0.1° |
| HAB1 | CAB | CAC | HAC1 | 0.3° | 0.0° |
| HAC1 | CAC | CAD | HAD1 | 0.5° | 0.0° |
| HAQ1 | CAQ | CAR | HAR1 | 59.5° | 59.9° |
| HAQ1 | CAQ | CAR | HAR3 | 60.5° | 180.0° |
| HAQ1 | CAQ | CAR | HAR2 | 179.5° | 60.0° |
| HAQ2 | CAQ | CAR | HAR1 | 59.5° | 60.0° |
| HAQ2 | CAQ | CAR | HAR3 | 179.5° | 60.0° |
| HAQ2 | CAQ | CAR | HAR2 | 60.5° | 179.9° |
| HAR1 | CAR | HAR3 | HAR2 | 120.0° | 119.9° |
