2XM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAO | CBE | sing | 1.51Å | 1.50Å | |
| CAO | CAJ | sing | 1.53Å | 1.52Å | |
| SAW | CBE | sing | 1.76Å | 1.60Å | Aromatic |
| SAW | CBF | sing | 1.76Å | 1.62Å | Aromatic |
| CAA | CAJ | sing | 1.53Å | 1.52Å | |
| CAK | OAD | sing | 1.43Å | 1.44Å | |
| CAK | CAM | sing | 1.53Å | 1.53Å | |
| CBE | CBD | doub | 1.34Å | 1.34Å | Aromatic |
| CAF | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAZ | sing | 1.40Å | 1.39Å | Aromatic |
| CAG | CBB | sing | 1.39Å | 1.39Å | Aromatic |
| NAC | C4 | sing | 1.39Å | 1.33Å | |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.38Å | Aromatic |
| C4 | N3 | sing | 1.33Å | 1.33Å | Aromatic |
| CBF | CAZ | sing | 1.48Å | 1.35Å | |
| CBF | NAS | doub | 1.30Å | 1.31Å | Aromatic |
| NAB | C6 | sing | 1.39Å | 1.32Å | |
| C6 | N1 | doub | 1.33Å | 1.35Å | Aromatic |
| CAZ | CAI | doub | 1.40Å | 1.38Å | Aromatic |
| N3 | C2 | doub | 1.33Å | 1.35Å | Aromatic |
| CAM | OAT | sing | 1.43Å | 1.41Å | |
| N1 | C2 | sing | 1.33Å | 1.32Å | Aromatic |
| C2 | SAV | sing | 1.76Å | 1.74Å | |
| CBB | OAT | sing | 1.36Å | 1.37Å | |
| CBB | CBC | doub | 1.39Å | 1.39Å | Aromatic |
| CBD | NAS | sing | 1.31Å | 1.33Å | Aromatic |
| CBD | CAP | sing | 1.51Å | 1.51Å | |
| SAV | CAP | sing | 1.81Å | 1.86Å | |
| CAI | CBC | sing | 1.38Å | 1.39Å | Aromatic |
| CBC | OAU | sing | 1.36Å | 1.38Å | |
| OAU | CAN | sing | 1.43Å | 1.44Å | |
| CAN | CAL | sing | 1.53Å | 1.53Å | |
| CAL | OAE | sing | 1.43Å | 1.45Å | |
| OAE | H1 | sing | 0.97Å | 0.95Å | |
| CAL | H2 | sing | 1.09Å | 1.10Å | |
| CAL | H3 | sing | 1.09Å | 1.10Å | |
| CAN | H4 | sing | 1.09Å | 1.10Å | |
| CAN | H5 | sing | 1.09Å | 1.10Å | |
| CAI | H6 | sing | 1.08Å | 1.08Å | |
| CAM | H7 | sing | 1.09Å | 1.10Å | |
| CAM | H8 | sing | 1.09Å | 1.10Å | |
| CAK | H9 | sing | 1.09Å | 1.10Å | |
| CAK | H10 | sing | 1.09Å | 1.10Å | |
| OAD | H11 | sing | 0.97Å | 0.95Å | |
| CAG | H12 | sing | 1.08Å | 1.08Å | |
| CAF | H13 | sing | 1.08Å | 1.08Å | |
| CAO | H14 | sing | 1.09Å | 1.10Å | |
| CAO | H15 | sing | 1.09Å | 1.10Å | |
| CAJ | H16 | sing | 1.09Å | 1.10Å | |
| CAJ | H17 | sing | 1.09Å | 1.10Å | |
| CAA | H18 | sing | 1.09Å | 1.10Å | |
| CAA | H19 | sing | 1.09Å | 1.10Å | |
| CAA | H20 | sing | 1.09Å | 1.10Å | |
| CAP | H21 | sing | 1.09Å | 1.10Å | |
| CAP | H22 | sing | 1.09Å | 1.10Å | |
| NAB | H23 | sing | 0.97Å | 1.00Å | |
| NAB | H24 | sing | 0.97Å | 1.00Å | |
| C5 | H25 | sing | 1.08Å | 1.08Å | |
| NAC | H26 | sing | 0.97Å | 1.00Å | |
| NAC | H27 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CBE | CAO | CAJ | 99.5° | 109.5° |
| CAO | CBE | SAW | 122.9° | 125.9° |
| CAO | CBE | CBD | 127.9° | 125.9° |
| CBE | CAO | H14 | 111.9° | 109.4° |
| CBE | CAO | H15 | 111.9° | 109.4° |
| CAO | CAJ | CAA | 110.8° | 109.5° |
| CAJ | CAO | H14 | 111.9° | 109.5° |
| CAJ | CAO | H15 | 111.9° | 109.5° |
| CAO | CAJ | H16 | 109.1° | 109.5° |
| CAO | CAJ | H17 | 109.1° | 109.5° |
| CBE | SAW | CBF | 95.2° | 89.8° |
| SAW | CBE | CBD | 109.2° | 108.2° |
| SAW | CBF | CAZ | 128.3° | 125.5° |
| SAW | CBF | NAS | 109.1° | 109.1° |
| CAA | CAJ | H16 | 109.1° | 109.4° |
| CAA | CAJ | H17 | 109.1° | 109.5° |
| CAJ | CAA | H18 | 109.5° | 109.5° |
| CAJ | CAA | H19 | 109.5° | 109.5° |
| CAJ | CAA | H20 | 109.5° | 109.5° |
| OAD | CAK | CAM | 109.6° | 109.5° |
| OAD | CAK | H9 | 109.4° | 109.5° |
| OAD | CAK | H10 | 109.4° | 109.4° |
| CAK | OAD | H11 | 109.5° | 114.0° |
| CAK | CAM | OAT | 101.4° | 109.5° |
| CAK | CAM | H7 | 111.4° | 109.5° |
| CAK | CAM | H8 | 111.5° | 109.5° |
| CAM | CAK | H9 | 109.4° | 109.5° |
| CAM | CAK | H10 | 109.5° | 109.5° |
| CBE | CBD | NAS | 112.6° | 115.9° |
| CBE | CBD | CAP | 127.0° | 122.0° |
| CAG | CAF | CAZ | 122.1° | 120.0° |
| CAF | CAG | CBB | 118.6° | 120.1° |
| CAF | CAG | H12 | 120.7° | 120.0° |
| CAG | CAF | H13 | 118.9° | 120.0° |
| CAF | CAZ | CBF | 120.8° | 120.1° |
| CAF | CAZ | CAI | 118.5° | 119.9° |
| CAZ | CAF | H13 | 118.9° | 120.0° |
| CAG | CBB | OAT | 124.2° | 120.0° |
| CAG | CBB | CBC | 120.1° | 120.1° |
| CBB | CAG | H12 | 120.7° | 119.9° |
| NAC | C4 | C5 | 121.3° | 120.5° |
| NAC | C4 | N3 | 119.1° | 120.4° |
| C4 | NAC | H26 | 109.5° | 119.9° |
| C4 | NAC | H27 | 109.5° | 120.0° |
| C4 | C5 | C6 | 117.8° | 118.5° |
| C5 | C4 | N3 | 119.6° | 119.1° |
| C4 | C5 | H25 | 121.1° | 120.8° |
| C5 | C6 | NAB | 120.2° | 120.5° |
| C5 | C6 | N1 | 120.4° | 119.1° |
| C6 | C5 | H25 | 121.1° | 120.7° |
| C4 | N3 | C2 | 121.2° | 120.8° |
| CAZ | CBF | NAS | 122.6° | 125.5° |
| CBF | CAZ | CAI | 120.7° | 120.0° |
| CBF | NAS | CBD | 113.9° | 117.0° |
| NAB | C6 | N1 | 119.4° | 120.4° |
| C6 | NAB | H23 | 109.5° | 120.0° |
| C6 | NAB | H24 | 109.5° | 120.0° |
| C6 | N1 | C2 | 120.1° | 120.8° |
| CAZ | CAI | CBC | 120.5° | 119.8° |
| CAZ | CAI | H6 | 119.7° | 120.1° |
| N3 | C2 | N1 | 120.8° | 121.7° |
| N3 | C2 | SAV | 119.1° | 119.1° |
| CAM | OAT | CBB | 118.1° | 117.0° |
| OAT | CAM | H7 | 111.4° | 109.5° |
| OAT | CAM | H8 | 111.4° | 109.5° |
| N1 | C2 | SAV | 120.0° | 119.1° |
| C2 | SAV | CAP | 107.6° | 100.0° |
| OAT | CBB | CBC | 115.7° | 119.9° |
| CBB | CBC | CAI | 120.1° | 120.0° |
| CBB | CBC | OAU | 116.7° | 120.0° |
| NAS | CBD | CAP | 120.4° | 122.1° |
| CBD | CAP | SAV | 113.0° | 109.5° |
| CBD | CAP | H21 | 108.6° | 109.5° |
| CBD | CAP | H22 | 108.6° | 109.5° |
| SAV | CAP | H21 | 108.6° | 109.4° |
| SAV | CAP | H22 | 108.6° | 109.5° |
| CAI | CBC | OAU | 123.1° | 120.0° |
| CBC | CAI | H6 | 119.8° | 120.0° |
| CBC | OAU | CAN | 114.7° | 117.0° |
| OAU | CAN | CAL | 108.4° | 109.5° |
| OAU | CAN | H4 | 109.7° | 109.5° |
| OAU | CAN | H5 | 109.7° | 109.5° |
| CAN | CAL | OAE | 108.9° | 109.5° |
| CAN | CAL | H2 | 109.6° | 109.4° |
| CAN | CAL | H3 | 109.6° | 109.4° |
| CAL | CAN | H4 | 109.8° | 109.5° |
| CAL | CAN | H5 | 109.7° | 109.4° |
| CAL | OAE | H1 | 109.5° | 114.0° |
| OAE | CAL | H2 | 109.6° | 109.5° |
| OAE | CAL | H3 | 109.6° | 109.5° |
| H2 | CAL | H3 | 109.5° | 109.5° |
| H4 | CAN | H5 | 109.5° | 109.5° |
| H7 | CAM | H8 | 109.5° | 109.4° |
| H9 | CAK | H10 | 109.5° | 109.5° |
| H14 | CAO | H15 | 109.5° | 109.5° |
| H16 | CAJ | H17 | 109.5° | 109.5° |
| H18 | CAA | H19 | 109.5° | 109.5° |
| H18 | CAA | H20 | 109.5° | 109.5° |
| H19 | CAA | H20 | 109.5° | 109.4° |
| H21 | CAP | H22 | 109.5° | 109.4° |
| H23 | NAB | H24 | 109.4° | 120.0° |
| H26 | NAC | H27 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CBE | CAO | CAJ | H14 | 118.4° | 120.0° |
| CBE | CAO | CAJ | H15 | 118.4° | 120.0° |
| CAO | CBE | SAW | CBD | 179.6° | 179.8° |
| CAO | CBE | SAW | CBF | 178.4° | 180.0° |
| CBE | CAO | CAJ | CAA | 164.4° | 180.0° |
| CAO | CBE | CBD | NAS | 178.0° | 179.9° |
| CAO | CBE | CBD | CAP | 0.8° | 0.2° |
| CBE | CAO | H14 | H15 | 124.7° | 119.9° |
| CBE | CAO | CAJ | H16 | 44.2° | 60.0° |
| CBE | CAO | CAJ | H17 | 75.4° | 60.0° |
| CAJ | CAO | CBE | SAW | 100.9° | 90.0° |
| CAO | CAJ | CAA | H16 | 120.2° | 120.0° |
| CAO | CAJ | CAA | H17 | 120.2° | 120.0° |
| CAJ | CAO | CBE | CBD | 78.6° | 89.7° |
| CAJ | CAO | H14 | H15 | 124.6° | 120.1° |
| CAO | CAJ | H16 | H17 | 119.4° | 120.1° |
| CAO | CAJ | CAA | H18 | 180.0° | 60.0° |
| CAO | CAJ | CAA | H19 | 60.0° | 180.0° |
| CAO | CAJ | CAA | H20 | 60.0° | 60.0° |
| CBE | SAW | CBF | CAZ | 178.0° | 180.0° |
| CBE | SAW | CBF | NAS | 0.6° | 0.3° |
| SAW | CBE | CBD | NAS | 1.6° | 0.1° |
| SAW | CBE | CBD | CAP | 179.6° | 180.0° |
| SAW | CBE | CAO | H14 | 140.8° | 30.1° |
| SAW | CBE | CAO | H15 | 17.4° | 150.0° |
| CBF | SAW | CBE | CBD | 1.2° | 0.2° |
| SAW | CBF | CAZ | CAF | 13.4° | 0.3° |
| SAW | CBF | CAZ | NAS | 178.4° | 179.7° |
| SAW | CBF | CAZ | CAI | 169.2° | 180.0° |
| SAW | CBF | NAS | CBD | 0.2° | 0.3° |
| CAA | CAJ | CAO | H14 | 77.3° | 60.0° |
| CAA | CAJ | CAO | H15 | 46.0° | 60.0° |
| CAA | CAJ | H16 | H17 | 119.3° | 119.9° |
| CAJ | CAA | H18 | H19 | 120.0° | 120.0° |
| CAJ | CAA | H18 | H20 | 120.0° | 120.0° |
| CAJ | CAA | H19 | H20 | 120.0° | 120.0° |
| OAD | CAK | CAM | H9 | 120.0° | 120.0° |
| OAD | CAK | CAM | H10 | 120.0° | 120.0° |
| OAD | CAK | CAM | OAT | 64.6° | 65.0° |
| OAD | CAK | CAM | H7 | 176.7° | 55.1° |
| OAD | CAK | CAM | H8 | 54.1° | 175.0° |
| OAD | CAK | H9 | H10 | 119.9° | 119.9° |
| CAK | CAM | OAT | H7 | 118.7° | 120.0° |
| CAK | CAM | OAT | H8 | 118.7° | 120.0° |
| CAK | CAM | OAT | CBB | 125.8° | 180.0° |
| CAK | CAM | H7 | H8 | 123.8° | 120.0° |
| CAM | CAK | H9 | H10 | 120.0° | 120.0° |
| CAM | CAK | OAD | H11 | 180.0° | 180.0° |
| CBE | CBD | NAS | CBF | 1.2° | 0.1° |
| CBE | CBD | NAS | CAP | 178.9° | 179.9° |
| CBE | CBD | CAP | SAV | 91.6° | 90.0° |
| CBD | CBE | CAO | H14 | 39.7° | 150.2° |
| CBD | CBE | CAO | H15 | 163.1° | 30.3° |
| CBE | CBD | CAP | H21 | 28.9° | 150.0° |
| CBE | CBD | CAP | H22 | 147.8° | 30.0° |
| CAG | CAF | CAZ | H13 | 180.0° | 179.7° |
| CAF | CAG | CBB | H12 | 180.0° | 180.0° |
| CAG | CAF | CAZ | CBF | 178.7° | 180.0° |
| CAG | CAF | CAZ | CAI | 1.3° | 0.3° |
| CAF | CAG | CBB | OAT | 179.8° | 180.0° |
| CAF | CAG | CBB | CBC | 0.3° | 0.0° |
| CAZ | CAF | CAG | CBB | 0.5° | 0.3° |
| CAF | CAZ | CBF | CAI | 177.4° | 179.7° |
| CAF | CAZ | CBF | NAS | 165.0° | 180.0° |
| CAF | CAZ | CAI | CBC | 1.9° | 0.1° |
| CAF | CAZ | CAI | H6 | 178.2° | 180.0° |
| CAZ | CAF | CAG | H12 | 179.5° | 179.7° |
| CAG | CBB | OAT | CAM | 15.4° | 0.0° |
| CAG | CBB | OAT | CBC | 179.5° | 180.0° |
| CAG | CBB | CBC | CAI | 0.9° | 0.2° |
| CAG | CBB | CBC | OAU | 178.6° | 179.9° |
| CBB | CAG | CAF | H13 | 179.5° | 180.0° |
| NAC | C4 | C5 | N3 | 179.5° | 179.7° |
| NAC | C4 | C5 | C6 | 178.9° | 180.0° |
| NAC | C4 | N3 | C2 | 177.3° | 179.7° |
| NAC | C4 | C5 | H25 | 1.1° | 0.3° |
| C4 | NAC | H26 | H27 | 120.0° | 179.9° |
| C4 | C5 | C6 | H25 | 180.0° | 179.7° |
| C4 | C5 | C6 | NAB | 179.3° | 179.8° |
| C4 | C5 | C6 | N1 | 0.7° | 0.2° |
| C5 | C4 | N3 | C2 | 2.2° | 0.0° |
| C5 | C4 | NAC | H26 | 179.5° | 0.0° |
| C5 | C4 | NAC | H27 | 60.4° | 180.0° |
| C6 | C5 | C4 | N3 | 0.7° | 0.2° |
| C5 | C6 | NAB | N1 | 180.0° | 180.0° |
| C5 | C6 | N1 | C2 | 0.6° | 0.1° |
| C5 | C6 | NAB | H23 | 180.0° | 180.0° |
| C5 | C6 | NAB | H24 | 60.1° | 0.0° |
| C4 | N3 | C2 | N1 | 2.4° | 0.4° |
| C4 | N3 | C2 | SAV | 179.5° | 180.0° |
| N3 | C4 | C5 | H25 | 179.3° | 180.0° |
| N3 | C4 | NAC | H26 | 0.0° | 179.7° |
| N3 | C4 | NAC | H27 | 120.0° | 0.2° |
| CAZ | CBF | NAS | CBD | 178.9° | 180.0° |
| CBF | CAZ | CAI | CBC | 179.3° | 179.8° |
| CBF | CAZ | CAI | H6 | 0.7° | 0.3° |
| CBF | CAZ | CAF | H13 | 1.3° | 0.3° |
| NAS | CBF | CAZ | CAI | 12.4° | 0.3° |
| CBF | NAS | CBD | CAP | 179.9° | 179.8° |
| NAB | C6 | N1 | C2 | 179.4° | 179.9° |
| C6 | NAB | H23 | H24 | 120.0° | 180.0° |
| NAB | C6 | C5 | H25 | 0.7° | 0.0° |
| C6 | N1 | C2 | N3 | 0.9° | 0.4° |
| C6 | N1 | C2 | SAV | 179.1° | 180.0° |
| N1 | C6 | NAB | H23 | 0.0° | 0.0° |
| N1 | C6 | NAB | H24 | 120.0° | 180.0° |
| N1 | C6 | C5 | H25 | 179.3° | 180.0° |
| CAZ | CAI | CBC | CBB | 1.7° | 0.2° |
| CAZ | CAI | CBC | H6 | 180.0° | 180.0° |
| CAZ | CAI | CBC | OAU | 179.2° | 179.9° |
| CAI | CAZ | CAF | H13 | 178.8° | 180.0° |
| N3 | C2 | N1 | SAV | 178.1° | 179.6° |
| N3 | C2 | SAV | CAP | 173.0° | 180.0° |
| CAM | OAT | CBB | CBC | 165.1° | 180.0° |
| OAT | CAM | H7 | H8 | 123.7° | 120.0° |
| OAT | CAM | CAK | H9 | 55.4° | 175.0° |
| OAT | CAM | CAK | H10 | 175.3° | 55.0° |
| N1 | C2 | SAV | CAP | 8.8° | 0.3° |
| C2 | SAV | CAP | CBD | 121.3° | 180.0° |
| C2 | SAV | CAP | H21 | 0.8° | 60.0° |
| C2 | SAV | CAP | H22 | 118.2° | 59.9° |
| OAT | CBB | CBC | CAI | 179.5° | 179.8° |
| OAT | CBB | CBC | OAU | 1.9° | 0.0° |
| CBB | OAT | CAM | H7 | 7.1° | 60.0° |
| CBB | OAT | CAM | H8 | 115.5° | 60.0° |
| OAT | CBB | CAG | H12 | 0.1° | 0.0° |
| CBB | CBC | CAI | OAU | 177.5° | 179.8° |
| CBB | CBC | OAU | CAN | 152.1° | 179.8° |
| CBB | CBC | CAI | H6 | 178.3° | 179.8° |
| CBC | CBB | CAG | H12 | 179.7° | 180.0° |
| NAS | CBD | CAP | SAV | 89.7° | 89.9° |
| NAS | CBD | CAP | H21 | 149.8° | 30.1° |
| NAS | CBD | CAP | H22 | 30.9° | 150.1° |
| CBD | CAP | SAV | H21 | 120.5° | 120.0° |
| CBD | CAP | SAV | H22 | 120.5° | 120.0° |
| CBD | CAP | H21 | H22 | 118.3° | 120.1° |
| SAV | CAP | H21 | H22 | 118.4° | 119.9° |
| CAI | CBC | OAU | CAN | 30.3° | 0.0° |
| CBC | OAU | CAN | CAL | 164.2° | 180.0° |
| CBC | OAU | CAN | H4 | 44.3° | 60.0° |
| CBC | OAU | CAN | H5 | 76.0° | 60.0° |
| OAU | CBC | CAI | H6 | 0.8° | 0.0° |
| OAU | CAN | CAL | H4 | 119.8° | 120.1° |
| OAU | CAN | CAL | H5 | 119.8° | 120.0° |
| OAU | CAN | CAL | OAE | 150.0° | 65.0° |
| OAU | CAN | CAL | H2 | 30.1° | 55.0° |
| OAU | CAN | CAL | H3 | 90.1° | 175.0° |
| OAU | CAN | H4 | H5 | 120.5° | 120.0° |
| CAN | CAL | OAE | H2 | 119.9° | 120.0° |
| CAN | CAL | OAE | H3 | 119.9° | 120.0° |
| CAN | CAL | OAE | H1 | 180.0° | 180.0° |
| CAN | CAL | H2 | H3 | 120.3° | 119.9° |
| CAL | CAN | H4 | H5 | 120.5° | 120.0° |
| OAE | CAL | H2 | H3 | 120.3° | 120.1° |
| OAE | CAL | CAN | H4 | 90.1° | 175.0° |
| OAE | CAL | CAN | H5 | 30.2° | 55.0° |
| H1 | OAE | CAL | H2 | 60.1° | 60.0° |
| H1 | OAE | CAL | H3 | 60.1° | 60.0° |
| H2 | CAL | CAN | H4 | 149.9° | 65.0° |
| H2 | CAL | CAN | H5 | 89.7° | 175.0° |
| H3 | CAL | CAN | H4 | 29.8° | 54.9° |
| H3 | CAL | CAN | H5 | 150.1° | 65.1° |
| H7 | CAM | CAK | H9 | 63.3° | 65.0° |
| H7 | CAM | CAK | H10 | 56.7° | 175.0° |
| H8 | CAM | CAK | H9 | 174.1° | 55.0° |
| H8 | CAM | CAK | H10 | 66.0° | 65.0° |
| H9 | CAK | OAD | H11 | 60.0° | 60.0° |
| H10 | CAK | OAD | H11 | 59.9° | 60.0° |
| H12 | CAG | CAF | H13 | 0.5° | 0.0° |
| H14 | CAO | CAJ | H16 | 162.5° | 180.0° |
| H14 | CAO | CAJ | H17 | 42.9° | 60.0° |
| H15 | CAO | CAJ | H16 | 74.2° | 60.0° |
| H15 | CAO | CAJ | H17 | 166.2° | 180.0° |
| H16 | CAJ | CAA | H18 | 59.8° | 60.1° |
| H16 | CAJ | CAA | H19 | 179.8° | 60.0° |
| H16 | CAJ | CAA | H20 | 60.2° | 179.9° |
| H17 | CAJ | CAA | H18 | 59.8° | 180.0° |
| H17 | CAJ | CAA | H19 | 60.2° | 60.0° |
| H17 | CAJ | CAA | H20 | 179.8° | 60.0° |
| H18 | CAA | H19 | H20 | 120.0° | 120.0° |
