1XA
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAG | CAE | sing | 1.51Å | 1.53Å | |
| NAA | CAE | doub | 1.30Å | 1.33Å | Aromatic |
| NAA | OAB | sing | 1.21Å | 1.42Å | Aromatic |
| CAE | CAD | sing | 1.42Å | 1.39Å | Aromatic |
| CAM | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CAM | CAH | sing | 1.39Å | 1.40Å | Aromatic |
| OAB | CAC | sing | 1.34Å | 1.36Å | Aromatic |
| CAD | CAC | doub | 1.39Å | 1.39Å | Aromatic |
| CAD | CAH | sing | 1.48Å | 1.40Å | |
| CAL | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CAC | NAF | sing | 1.38Å | 1.33Å | |
| CAH | CAI | doub | 1.39Å | 1.40Å | Aromatic |
| CAK | CAJ | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAI | H1 | sing | 1.08Å | 1.08Å | |
| CAJ | H2 | sing | 1.08Å | 1.08Å | |
| CAK | H3 | sing | 1.08Å | 1.08Å | |
| CAL | H4 | sing | 1.08Å | 1.08Å | |
| CAM | H5 | sing | 1.08Å | 1.08Å | |
| CAG | H6 | sing | 1.09Å | 1.10Å | |
| CAG | H7 | sing | 1.09Å | 1.10Å | |
| CAG | H8 | sing | 1.09Å | 1.10Å | |
| NAF | H9 | sing | 0.97Å | 1.00Å | |
| NAF | H10 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAG | CAE | NAA | 123.4° | 126.8° |
| CAG | CAE | CAD | 127.2° | 126.7° |
| CAE | CAG | H6 | 109.5° | 109.4° |
| CAE | CAG | H7 | 109.5° | 109.5° |
| CAE | CAG | H8 | 109.4° | 109.5° |
| CAE | NAA | OAB | 108.3° | 112.5° |
| NAA | CAE | CAD | 109.4° | 106.5° |
| NAA | OAB | CAC | 107.0° | 111.8° |
| CAE | CAD | CAC | 106.5° | 103.4° |
| CAE | CAD | CAH | 126.6° | 128.3° |
| CAL | CAM | CAH | 120.5° | 119.8° |
| CAM | CAL | CAK | 120.2° | 120.2° |
| CAM | CAL | H4 | 119.9° | 119.9° |
| CAL | CAM | H5 | 119.7° | 120.1° |
| CAM | CAH | CAD | 121.2° | 120.1° |
| CAM | CAH | CAI | 118.9° | 119.8° |
| CAH | CAM | H5 | 119.8° | 120.1° |
| OAB | CAC | CAD | 108.8° | 105.8° |
| OAB | CAC | NAF | 124.0° | 127.1° |
| CAC | CAD | CAH | 126.8° | 128.3° |
| CAD | CAC | NAF | 127.2° | 127.1° |
| CAD | CAH | CAI | 119.9° | 120.1° |
| CAL | CAK | CAJ | 119.6° | 120.2° |
| CAL | CAK | H3 | 120.2° | 119.9° |
| CAK | CAL | H4 | 119.9° | 119.9° |
| CAC | NAF | H9 | 109.5° | 120.0° |
| CAC | NAF | H10 | 109.5° | 120.0° |
| CAH | CAI | CAJ | 120.5° | 119.8° |
| CAH | CAI | H1 | 119.7° | 120.1° |
| CAK | CAJ | CAI | 120.2° | 120.2° |
| CAK | CAJ | H2 | 119.9° | 119.9° |
| CAJ | CAK | H3 | 120.2° | 119.9° |
| CAJ | CAI | H1 | 119.7° | 120.1° |
| CAI | CAJ | H2 | 119.9° | 119.9° |
| H6 | CAG | H7 | 109.4° | 109.4° |
| H6 | CAG | H8 | 109.5° | 109.5° |
| H7 | CAG | H8 | 109.5° | 109.5° |
| H9 | NAF | H10 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAG | CAE | NAA | CAD | 179.6° | 179.9° |
| CAG | CAE | NAA | OAB | 179.9° | 180.0° |
| CAG | CAE | CAD | CAC | 179.8° | 180.0° |
| CAG | CAE | CAD | CAH | 1.9° | 0.4° |
| CAE | CAG | H6 | H7 | 120.0° | 120.0° |
| CAE | CAG | H6 | H8 | 120.0° | 120.0° |
| CAE | CAG | H7 | H8 | 120.0° | 120.1° |
| CAE | NAA | OAB | CAC | 0.1° | 0.0° |
| NAA | CAE | CAD | CAC | 0.7° | 0.0° |
| NAA | CAE | CAD | CAH | 178.5° | 179.7° |
| NAA | CAE | CAG | H6 | 0.0° | 89.9° |
| NAA | CAE | CAG | H7 | 120.0° | 30.0° |
| NAA | CAE | CAG | H8 | 120.0° | 150.0° |
| OAB | NAA | CAE | CAD | 0.5° | 0.0° |
| NAA | OAB | CAC | CAD | 0.3° | 0.0° |
| NAA | OAB | CAC | NAF | 180.0° | 179.7° |
| CAE | CAD | CAH | CAM | 38.5° | 114.7° |
| CAE | CAD | CAC | OAB | 0.6° | 0.1° |
| CAE | CAD | CAC | CAH | 177.8° | 179.6° |
| CAE | CAD | CAC | NAF | 179.7° | 179.7° |
| CAE | CAD | CAH | CAI | 140.2° | 64.9° |
| CAD | CAE | CAG | H6 | 179.5° | 90.1° |
| CAD | CAE | CAG | H7 | 60.5° | 149.9° |
| CAD | CAE | CAG | H8 | 59.5° | 29.9° |
| CAL | CAM | CAH | H5 | 180.0° | 179.8° |
| CAL | CAM | CAH | CAD | 179.2° | 180.0° |
| CAM | CAL | CAK | H4 | 180.0° | 180.0° |
| CAL | CAM | CAH | CAI | 0.5° | 0.4° |
| CAM | CAL | CAK | CAJ | 0.2° | 0.1° |
| CAM | CAL | CAK | H3 | 179.8° | 180.0° |
| CAM | CAH | CAD | CAC | 144.1° | 64.9° |
| CAM | CAH | CAD | CAI | 178.7° | 179.6° |
| CAH | CAM | CAL | CAK | 0.0° | 0.2° |
| CAM | CAH | CAI | CAJ | 0.6° | 0.4° |
| CAM | CAH | CAI | H1 | 179.4° | 179.8° |
| CAH | CAM | CAL | H4 | 180.0° | 179.8° |
| OAB | CAC | CAD | NAF | 179.7° | 179.8° |
| OAB | CAC | CAD | CAH | 178.4° | 179.7° |
| OAB | CAC | NAF | H9 | 0.0° | 179.7° |
| OAB | CAC | NAF | H10 | 120.0° | 0.3° |
| CAC | CAD | CAH | CAI | 37.2° | 115.5° |
| CAD | CAC | NAF | H9 | 179.7° | 0.0° |
| CAD | CAC | NAF | H10 | 59.6° | 180.0° |
| CAH | CAD | CAC | NAF | 1.9° | 0.1° |
| CAD | CAH | CAI | CAJ | 179.3° | 180.0° |
| CAD | CAH | CAI | H1 | 0.7° | 0.2° |
| CAD | CAH | CAM | H5 | 0.8° | 0.2° |
| CAL | CAK | CAJ | H3 | 180.0° | 179.9° |
| CAL | CAK | CAJ | CAI | 0.1° | 0.1° |
| CAL | CAK | CAJ | H2 | 179.9° | 180.0° |
| CAK | CAL | CAM | H5 | 179.9° | 180.0° |
| CAC | NAF | H9 | H10 | 120.0° | 180.0° |
| CAH | CAI | CAJ | CAK | 0.3° | 0.2° |
| CAH | CAI | CAJ | H1 | 180.0° | 179.8° |
| CAH | CAI | CAJ | H2 | 179.6° | 179.8° |
| CAI | CAH | CAM | H5 | 179.5° | 179.8° |
| CAK | CAJ | CAI | H2 | 180.0° | 179.9° |
| CAK | CAJ | CAI | H1 | 179.7° | 180.0° |
| CAJ | CAK | CAL | H4 | 179.7° | 180.0° |
| CAI | CAJ | CAK | H3 | 179.9° | 180.0° |
| H1 | CAI | CAJ | H2 | 0.4° | 0.0° |
| H2 | CAJ | CAK | H3 | 0.0° | 0.1° |
| H3 | CAK | CAL | H4 | 0.3° | 0.0° |
| H4 | CAL | CAM | H5 | 0.0° | 0.0° |
| H6 | CAG | H7 | H8 | 120.0° | 120.0° |
