2XL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAK | CAJ | sing | 1.53Å | 1.51Å | |
| CAK | CAZ | sing | 1.51Å | 1.54Å | |
| CAJ | CAA | sing | 1.53Å | 1.55Å | |
| SAR | CAZ | sing | 1.76Å | 1.52Å | Aromatic |
| SAR | CBA | sing | 1.76Å | 1.54Å | Aromatic |
| CAZ | CAY | doub | 1.34Å | 1.33Å | Aromatic |
| CAF | CAG | doub | 1.38Å | 1.40Å | Aromatic |
| CAF | CAV | sing | 1.40Å | 1.41Å | Aromatic |
| NAD | C4 | sing | 1.39Å | 1.35Å | |
| CAB | OAP | sing | 1.43Å | 1.44Å | |
| CAG | CAX | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.40Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.40Å | Aromatic |
| CBA | CAV | sing | 1.48Å | 1.33Å | |
| CBA | NAO | doub | 1.30Å | 1.33Å | Aromatic |
| CAV | CAI | doub | 1.40Å | 1.38Å | Aromatic |
| N3 | C2 | doub | 1.32Å | 1.37Å | Aromatic |
| C6 | NAC | sing | 1.39Å | 1.33Å | |
| C6 | N1 | doub | 1.33Å | 1.36Å | Aromatic |
| CAX | OAP | sing | 1.36Å | 1.38Å | |
| CAX | CAU | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.33Å | Aromatic |
| C2 | SAQ | sing | 1.76Å | 1.75Å | |
| CAY | NAO | sing | 1.31Å | 1.34Å | Aromatic |
| CAY | CAL | sing | 1.51Å | 1.50Å | |
| SAQ | CAL | sing | 1.81Å | 1.83Å | |
| CAI | CAU | sing | 1.38Å | 1.38Å | Aromatic |
| CAU | OAE | sing | 1.36Å | 1.36Å | |
| CAB | H1 | sing | 1.09Å | 1.10Å | |
| CAB | H2 | sing | 1.09Å | 1.10Å | |
| CAB | H3 | sing | 1.09Å | 1.10Å | |
| CAI | H4 | sing | 1.08Å | 1.08Å | |
| OAE | H5 | sing | 0.97Å | 0.95Å | |
| CAG | H6 | sing | 1.08Å | 1.08Å | |
| CAF | H7 | sing | 1.08Å | 1.08Å | |
| CAK | H8 | sing | 1.09Å | 1.10Å | |
| CAK | H9 | sing | 1.09Å | 1.10Å | |
| CAJ | H10 | sing | 1.09Å | 1.10Å | |
| CAJ | H11 | sing | 1.09Å | 1.10Å | |
| CAA | H12 | sing | 1.09Å | 1.10Å | |
| CAA | H13 | sing | 1.09Å | 1.10Å | |
| CAA | H14 | sing | 1.09Å | 1.10Å | |
| CAL | H15 | sing | 1.09Å | 1.10Å | |
| CAL | H16 | sing | 1.09Å | 1.10Å | |
| NAC | H17 | sing | 0.97Å | 1.00Å | |
| NAC | H18 | sing | 0.97Å | 1.00Å | |
| C5 | H19 | sing | 1.08Å | 1.08Å | |
| NAD | H20 | sing | 0.97Å | 1.00Å | |
| NAD | H21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAJ | CAK | CAZ | 108.4° | 109.4° |
| CAK | CAJ | CAA | 108.7° | 109.4° |
| CAJ | CAK | H8 | 109.7° | 109.5° |
| CAJ | CAK | H9 | 109.7° | 109.5° |
| CAK | CAJ | H10 | 109.7° | 109.5° |
| CAK | CAJ | H11 | 109.7° | 109.5° |
| CAK | CAZ | SAR | 124.0° | 125.9° |
| CAK | CAZ | CAY | 128.2° | 125.9° |
| CAZ | CAK | H8 | 109.7° | 109.4° |
| CAZ | CAK | H9 | 109.7° | 109.4° |
| CAA | CAJ | H10 | 109.7° | 109.4° |
| CAA | CAJ | H11 | 109.6° | 109.5° |
| CAJ | CAA | H12 | 109.5° | 109.5° |
| CAJ | CAA | H13 | 109.5° | 109.4° |
| CAJ | CAA | H14 | 109.5° | 109.4° |
| CAZ | SAR | CBA | 100.1° | 89.8° |
| SAR | CAZ | CAY | 107.7° | 108.3° |
| SAR | CBA | CAV | 127.2° | 125.5° |
| SAR | CBA | NAO | 107.8° | 109.0° |
| CAZ | CAY | NAO | 113.0° | 115.8° |
| CAZ | CAY | CAL | 124.3° | 122.1° |
| CAG | CAF | CAV | 120.5° | 120.0° |
| CAF | CAG | CAX | 119.0° | 120.1° |
| CAF | CAG | H6 | 120.5° | 119.9° |
| CAG | CAF | H7 | 119.8° | 120.0° |
| CAF | CAV | CBA | 123.3° | 120.1° |
| CAF | CAV | CAI | 119.7° | 119.8° |
| CAV | CAF | H7 | 119.8° | 120.0° |
| NAD | C4 | C5 | 122.1° | 120.5° |
| NAD | C4 | N3 | 120.6° | 120.4° |
| C4 | NAD | H20 | 109.5° | 120.0° |
| C4 | NAD | H21 | 109.5° | 120.0° |
| CAB | OAP | CAX | 115.4° | 117.0° |
| OAP | CAB | H1 | 109.5° | 109.4° |
| OAP | CAB | H2 | 109.5° | 109.5° |
| OAP | CAB | H3 | 109.5° | 109.5° |
| CAG | CAX | OAP | 123.5° | 119.9° |
| CAG | CAX | CAU | 119.7° | 120.2° |
| CAX | CAG | H6 | 120.5° | 119.9° |
| C5 | C4 | N3 | 117.3° | 119.1° |
| C4 | C5 | C6 | 118.8° | 118.5° |
| C4 | C5 | H19 | 120.6° | 120.8° |
| C4 | N3 | C2 | 122.6° | 120.8° |
| C5 | C6 | NAC | 119.0° | 120.4° |
| C5 | C6 | N1 | 121.4° | 119.1° |
| C6 | C5 | H19 | 120.6° | 120.8° |
| CAV | CBA | NAO | 124.9° | 125.5° |
| CBA | CAV | CAI | 117.0° | 120.1° |
| CBA | NAO | CAY | 111.4° | 117.0° |
| CAV | CAI | CAU | 120.4° | 119.9° |
| CAV | CAI | H4 | 119.8° | 120.1° |
| N3 | C2 | N1 | 121.7° | 121.7° |
| N3 | C2 | SAQ | 118.4° | 119.1° |
| NAC | C6 | N1 | 119.6° | 120.5° |
| C6 | NAC | H17 | 109.5° | 120.0° |
| C6 | NAC | H18 | 109.4° | 120.1° |
| C6 | N1 | C2 | 118.2° | 120.8° |
| OAP | CAX | CAU | 116.7° | 119.9° |
| CAX | CAU | CAI | 120.7° | 120.0° |
| CAX | CAU | OAE | 120.0° | 120.0° |
| N1 | C2 | SAQ | 119.9° | 119.1° |
| C2 | SAQ | CAL | 104.0° | 100.0° |
| NAO | CAY | CAL | 122.7° | 122.1° |
| CAY | CAL | SAQ | 107.7° | 109.5° |
| CAY | CAL | H15 | 109.9° | 109.5° |
| CAY | CAL | H16 | 109.9° | 109.5° |
| SAQ | CAL | H15 | 109.9° | 109.5° |
| SAQ | CAL | H16 | 109.9° | 109.5° |
| CAI | CAU | OAE | 119.3° | 120.0° |
| CAU | CAI | H4 | 119.8° | 120.1° |
| CAU | OAE | H5 | 109.5° | 114.0° |
| H1 | CAB | H2 | 109.4° | 109.5° |
| H1 | CAB | H3 | 109.4° | 109.5° |
| H2 | CAB | H3 | 109.5° | 109.5° |
| H8 | CAK | H9 | 109.5° | 109.6° |
| H10 | CAJ | H11 | 109.5° | 109.5° |
| H12 | CAA | H13 | 109.4° | 109.5° |
| H12 | CAA | H14 | 109.5° | 109.6° |
| H13 | CAA | H14 | 109.4° | 109.4° |
| H15 | CAL | H16 | 109.4° | 109.4° |
| H17 | NAC | H18 | 109.4° | 120.0° |
| H20 | NAD | H21 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAJ | CAK | CAZ | H8 | 119.8° | 119.9° |
| CAJ | CAK | CAZ | H9 | 119.8° | 120.0° |
| CAK | CAJ | CAA | H10 | 119.9° | 119.9° |
| CAK | CAJ | CAA | H11 | 119.9° | 120.1° |
| CAJ | CAK | CAZ | SAR | 75.9° | 90.0° |
| CAJ | CAK | CAZ | CAY | 103.2° | 89.8° |
| CAJ | CAK | H8 | H9 | 120.5° | 120.1° |
| CAK | CAJ | H10 | H11 | 120.4° | 120.1° |
| CAK | CAJ | CAA | H12 | 180.0° | 60.0° |
| CAK | CAJ | CAA | H13 | 60.0° | 180.0° |
| CAK | CAJ | CAA | H14 | 60.0° | 60.1° |
| CAZ | CAK | CAJ | CAA | 92.5° | 180.0° |
| CAK | CAZ | SAR | CAY | 179.3° | 179.9° |
| CAK | CAZ | SAR | CBA | 179.9° | 180.0° |
| CAK | CAZ | CAY | NAO | 178.7° | 179.9° |
| CAK | CAZ | CAY | CAL | 2.5° | 0.1° |
| CAZ | CAK | H8 | H9 | 120.5° | 120.0° |
| CAZ | CAK | CAJ | H10 | 147.7° | 60.1° |
| CAZ | CAK | CAJ | H11 | 27.4° | 60.0° |
| CAA | CAJ | CAK | H8 | 147.7° | 60.1° |
| CAA | CAJ | CAK | H9 | 27.4° | 60.0° |
| CAA | CAJ | H10 | H11 | 120.3° | 120.1° |
| CAJ | CAA | H12 | H13 | 120.0° | 120.0° |
| CAJ | CAA | H12 | H14 | 120.0° | 120.1° |
| CAJ | CAA | H13 | H14 | 120.0° | 119.9° |
| CAZ | SAR | CBA | CAV | 178.7° | 179.9° |
| CAZ | SAR | CBA | NAO | 0.6° | 0.3° |
| SAR | CAZ | CAY | NAO | 2.0° | 0.0° |
| SAR | CAZ | CAY | CAL | 178.3° | 180.0° |
| SAR | CAZ | CAK | H8 | 43.9° | 29.9° |
| SAR | CAZ | CAK | H9 | 164.2° | 150.0° |
| CBA | SAR | CAZ | CAY | 0.8° | 0.2° |
| SAR | CBA | CAV | CAF | 21.3° | 0.3° |
| SAR | CBA | CAV | NAO | 179.3° | 179.6° |
| SAR | CBA | CAV | CAI | 161.9° | 179.5° |
| SAR | CBA | NAO | CAY | 1.9° | 0.3° |
| CAZ | CAY | NAO | CBA | 2.6° | 0.2° |
| CAZ | CAY | NAO | CAL | 176.3° | 180.0° |
| CAZ | CAY | CAL | SAQ | 93.3° | 90.0° |
| CAY | CAZ | CAK | H8 | 137.0° | 150.2° |
| CAY | CAZ | CAK | H9 | 16.6° | 30.1° |
| CAZ | CAY | CAL | H15 | 26.4° | 149.9° |
| CAZ | CAY | CAL | H16 | 147.0° | 30.0° |
| CAG | CAF | CAV | H7 | 180.0° | 179.9° |
| CAF | CAG | CAX | H6 | 180.0° | 180.0° |
| CAG | CAF | CAV | CBA | 178.7° | 179.9° |
| CAG | CAF | CAV | CAI | 2.0° | 0.3° |
| CAF | CAG | CAX | OAP | 179.7° | 179.9° |
| CAF | CAG | CAX | CAU | 0.4° | 0.3° |
| CAV | CAF | CAG | CAX | 0.6° | 0.0° |
| CAF | CAV | CBA | CAI | 176.8° | 179.8° |
| CAF | CAV | CBA | NAO | 157.9° | 179.9° |
| CAF | CAV | CAI | CAU | 2.3° | 0.2° |
| CAF | CAV | CAI | H4 | 177.7° | 179.7° |
| CAV | CAF | CAG | H6 | 179.4° | 179.9° |
| NAD | C4 | C5 | N3 | 177.9° | 179.2° |
| NAD | C4 | C5 | C6 | 179.3° | 180.0° |
| NAD | C4 | N3 | C2 | 178.9° | 179.8° |
| NAD | C4 | C5 | H19 | 0.7° | 0.6° |
| C4 | NAD | H20 | H21 | 120.0° | 179.9° |
| CAB | OAP | CAX | CAG | 32.7° | 0.4° |
| CAB | OAP | CAX | CAU | 148.0° | 180.0° |
| OAP | CAB | H1 | H2 | 120.0° | 120.0° |
| OAP | CAB | H1 | H3 | 120.0° | 120.0° |
| OAP | CAB | H2 | H3 | 120.0° | 120.0° |
| CAG | CAX | OAP | CAU | 179.3° | 179.6° |
| CAG | CAX | CAU | CAI | 0.0° | 0.3° |
| CAG | CAX | CAU | OAE | 178.0° | 179.8° |
| CAX | CAG | CAF | H7 | 179.4° | 179.9° |
| C4 | C5 | C6 | H19 | 180.0° | 179.4° |
| C5 | C4 | N3 | C2 | 0.9° | 0.6° |
| C4 | C5 | C6 | NAC | 179.1° | 179.5° |
| C4 | C5 | C6 | N1 | 1.9° | 0.5° |
| C5 | C4 | NAD | H20 | 177.9° | 0.1° |
| C5 | C4 | NAD | H21 | 62.1° | 180.0° |
| N3 | C4 | C5 | C6 | 1.4° | 0.8° |
| C4 | N3 | C2 | N1 | 0.8° | 0.1° |
| C4 | N3 | C2 | SAQ | 179.1° | 179.7° |
| N3 | C4 | C5 | H19 | 178.7° | 179.7° |
| N3 | C4 | NAD | H20 | 0.0° | 179.1° |
| N3 | C4 | NAD | H21 | 120.0° | 0.8° |
| C5 | C6 | NAC | N1 | 179.0° | 180.0° |
| C5 | C6 | N1 | C2 | 1.8° | 0.0° |
| C5 | C6 | NAC | H17 | 179.0° | 180.0° |
| C5 | C6 | NAC | H18 | 59.0° | 0.0° |
| CAV | CBA | NAO | CAY | 177.5° | 180.0° |
| CBA | CAV | CAI | CAU | 179.3° | 180.0° |
| CBA | CAV | CAI | H4 | 0.7° | 0.1° |
| CBA | CAV | CAF | H7 | 1.3° | 0.0° |
| NAO | CBA | CAV | CAI | 18.9° | 0.1° |
| CBA | NAO | CAY | CAL | 178.9° | 179.8° |
| CAV | CAI | CAU | CAX | 1.4° | 0.1° |
| CAV | CAI | CAU | H4 | 180.0° | 179.9° |
| CAV | CAI | CAU | OAE | 179.4° | 180.0° |
| CAI | CAV | CAF | H7 | 178.0° | 179.8° |
| N3 | C2 | N1 | C6 | 1.3° | 0.2° |
| N3 | C2 | N1 | SAQ | 178.2° | 179.8° |
| N3 | C2 | SAQ | CAL | 179.1° | 0.2° |
| NAC | C6 | N1 | C2 | 179.2° | 180.0° |
| C6 | NAC | H17 | H18 | 120.0° | 180.0° |
| NAC | C6 | C5 | H19 | 0.8° | 0.1° |
| C6 | N1 | C2 | SAQ | 179.5° | 180.0° |
| N1 | C6 | NAC | H17 | 0.0° | 0.0° |
| N1 | C6 | NAC | H18 | 120.0° | 180.0° |
| N1 | C6 | C5 | H19 | 178.1° | 179.9° |
| OAP | CAX | CAU | CAI | 179.4° | 180.0° |
| OAP | CAX | CAU | OAE | 1.3° | 0.1° |
| CAX | OAP | CAB | H1 | 180.0° | 60.0° |
| CAX | OAP | CAB | H2 | 60.0° | 180.0° |
| CAX | OAP | CAB | H3 | 60.0° | 59.9° |
| OAP | CAX | CAG | H6 | 0.3° | 0.1° |
| CAX | CAU | CAI | OAE | 178.1° | 179.9° |
| CAX | CAU | CAI | H4 | 178.6° | 180.0° |
| CAX | CAU | OAE | H5 | 180.0° | 90.1° |
| CAU | CAX | CAG | H6 | 179.6° | 179.7° |
| N1 | C2 | SAQ | CAL | 0.8° | 180.0° |
| C2 | SAQ | CAL | CAY | 127.5° | 180.0° |
| C2 | SAQ | CAL | H15 | 7.8° | 60.0° |
| C2 | SAQ | CAL | H16 | 112.7° | 60.0° |
| NAO | CAY | CAL | SAQ | 82.5° | 89.9° |
| NAO | CAY | CAL | H15 | 157.7° | 30.1° |
| NAO | CAY | CAL | H16 | 37.2° | 150.0° |
| CAY | CAL | SAQ | H15 | 119.8° | 120.0° |
| CAY | CAL | SAQ | H16 | 119.8° | 120.1° |
| CAY | CAL | H15 | H16 | 120.8° | 120.0° |
| SAQ | CAL | H15 | H16 | 120.8° | 120.0° |
| CAI | CAU | OAE | H5 | 1.9° | 90.0° |
| OAE | CAU | CAI | H4 | 0.6° | 0.1° |
| H1 | CAB | H2 | H3 | 120.0° | 120.1° |
| H6 | CAG | CAF | H7 | 0.6° | 0.0° |
| H8 | CAK | CAJ | H10 | 27.8° | 180.0° |
| H8 | CAK | CAJ | H11 | 92.4° | 60.0° |
| H9 | CAK | CAJ | H10 | 92.5° | 59.9° |
| H9 | CAK | CAJ | H11 | 147.3° | 179.9° |
| H10 | CAJ | CAA | H12 | 60.1° | 59.9° |
| H10 | CAJ | CAA | H13 | 179.9° | 60.1° |
| H10 | CAJ | CAA | H14 | 59.9° | 180.0° |
| H11 | CAJ | CAA | H12 | 60.1° | 179.9° |
| H11 | CAJ | CAA | H13 | 59.9° | 59.9° |
| H11 | CAJ | CAA | H14 | 179.9° | 59.9° |
| H12 | CAA | H13 | H14 | 120.0° | 120.0° |
