WY1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAR | sing | 1.51Å | 1.57Å | |
| CAR | CAP | sing | 1.38Å | 1.39Å | Aromatic |
| CAR | CAT | doub | 1.39Å | 1.40Å | Aromatic |
| CAP | CAA | sing | 1.51Å | 1.48Å | |
| CAP | CAG | doub | 1.38Å | 1.40Å | Aromatic |
| CAG | CAF | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAH | CAT | sing | 1.39Å | 1.39Å | Aromatic |
| CAT | NAM | sing | 1.40Å | 1.46Å | |
| NAM | C4 | sing | 1.39Å | 1.52Å | |
| C4 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| C4 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| N3 | C2 | sing | 1.33Å | 1.32Å | Aromatic |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | CL6 | sing | 1.74Å | 1.75Å | |
| C6 | N1 | sing | 1.33Å | 1.34Å | Aromatic |
| N1 | C2 | doub | 1.33Å | 1.34Å | Aromatic |
| C2 | SAN | sing | 1.76Å | 1.80Å | |
| SAN | CAJ | sing | 1.81Å | 1.78Å | |
| CAJ | CAO | sing | 1.51Å | 1.47Å | |
| CAO | OAC | doub | 1.21Å | 1.29Å | |
| CAO | OAD | sing | 1.34Å | 1.34Å | |
| CAB | HAB1 | sing | 1.09Å | 1.10Å | |
| CAB | HAB2 | sing | 1.09Å | 1.10Å | |
| CAB | HAB3 | sing | 1.09Å | 1.10Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAH | HAH | sing | 1.08Å | 1.08Å | |
| NAM | HAM | sing | 0.97Å | 1.00Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| CAJ | HAJ1 | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ2 | sing | 1.09Å | 1.10Å | |
| OAD | HAD | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAB | CAR | CAP | 121.2° | 120.0° |
| CAB | CAR | CAT | 119.4° | 120.1° |
| CAR | CAB | HAB1 | 109.5° | 109.5° |
| CAR | CAB | HAB2 | 109.5° | 109.5° |
| CAR | CAB | HAB3 | 109.4° | 109.5° |
| CAP | CAR | CAT | 119.4° | 119.9° |
| CAR | CAP | CAA | 121.6° | 120.0° |
| CAR | CAP | CAG | 120.5° | 120.1° |
| CAR | CAT | CAH | 119.9° | 119.9° |
| CAR | CAT | NAM | 121.1° | 120.1° |
| CAA | CAP | CAG | 118.0° | 120.0° |
| CAP | CAA | HAA1 | 109.5° | 109.4° |
| CAP | CAA | HAA2 | 109.4° | 109.5° |
| CAP | CAA | HAA3 | 109.4° | 109.4° |
| CAP | CAG | CAF | 120.3° | 120.2° |
| CAP | CAG | HAG | 119.8° | 120.0° |
| CAG | CAF | CAH | 119.2° | 120.1° |
| CAF | CAG | HAG | 119.9° | 119.9° |
| CAG | CAF | HAF | 120.4° | 120.0° |
| CAF | CAH | CAT | 120.7° | 119.9° |
| CAH | CAF | HAF | 120.4° | 120.0° |
| CAF | CAH | HAH | 119.6° | 120.0° |
| CAH | CAT | NAM | 118.9° | 120.0° |
| CAT | CAH | HAH | 119.6° | 120.1° |
| CAT | NAM | C4 | 121.3° | 120.1° |
| CAT | NAM | HAM | 119.3° | 120.0° |
| NAM | C4 | N3 | 121.8° | 120.4° |
| NAM | C4 | C5 | 117.5° | 120.5° |
| C4 | NAM | HAM | 119.4° | 120.0° |
| N3 | C4 | C5 | 120.7° | 119.1° |
| C4 | N3 | C2 | 119.2° | 120.6° |
| C4 | C5 | C6 | 118.3° | 118.4° |
| C4 | C5 | H5 | 120.9° | 120.8° |
| N3 | C2 | N1 | 121.5° | 121.6° |
| N3 | C2 | SAN | 120.7° | 119.2° |
| C5 | C6 | CL6 | 119.8° | 120.3° |
| C5 | C6 | N1 | 118.7° | 119.3° |
| C6 | C5 | H5 | 120.8° | 120.8° |
| CL6 | C6 | N1 | 121.5° | 120.4° |
| C6 | N1 | C2 | 121.6° | 120.9° |
| N1 | C2 | SAN | 117.9° | 119.2° |
| C2 | SAN | CAJ | 111.7° | 100.0° |
| SAN | CAJ | CAO | 118.9° | 109.5° |
| SAN | CAJ | HAJ1 | 107.0° | 109.4° |
| SAN | CAJ | HAJ2 | 107.0° | 109.5° |
| CAJ | CAO | OAC | 120.5° | 120.0° |
| CAJ | CAO | OAD | 119.4° | 120.0° |
| CAO | CAJ | HAJ1 | 107.1° | 109.4° |
| CAO | CAJ | HAJ2 | 107.1° | 109.5° |
| OAC | CAO | OAD | 120.1° | 120.0° |
| CAO | OAD | HAD | 109.5° | 117.0° |
| HAB1 | CAB | HAB2 | 109.4° | 109.4° |
| HAB1 | CAB | HAB3 | 109.5° | 109.5° |
| HAB2 | CAB | HAB3 | 109.5° | 109.4° |
| HAA1 | CAA | HAA2 | 109.5° | 109.5° |
| HAA1 | CAA | HAA3 | 109.5° | 109.5° |
| HAA2 | CAA | HAA3 | 109.5° | 109.5° |
| HAJ1 | CAJ | HAJ2 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | CAR | CAP | CAT | 179.8° | 179.7° |
| CAB | CAR | CAP | CAA | 0.2° | 0.0° |
| CAB | CAR | CAP | CAG | 179.6° | 180.0° |
| CAB | CAR | CAT | CAH | 179.6° | 179.7° |
| CAB | CAR | CAT | NAM | 0.2° | 0.0° |
| CAR | CAB | HAB1 | HAB2 | 120.0° | 120.0° |
| CAR | CAB | HAB1 | HAB3 | 120.0° | 120.1° |
| CAR | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| CAR | CAP | CAA | CAG | 179.8° | 180.0° |
| CAR | CAP | CAG | CAF | 0.4° | 0.0° |
| CAP | CAR | CAT | CAH | 0.2° | 0.6° |
| CAP | CAR | CAT | NAM | 179.6° | 179.7° |
| CAP | CAR | CAB | HAB1 | 89.9° | 90.0° |
| CAP | CAR | CAB | HAB2 | 150.1° | 150.0° |
| CAP | CAR | CAB | HAB3 | 30.1° | 30.0° |
| CAR | CAP | CAA | HAA1 | 90.1° | 90.0° |
| CAR | CAP | CAA | HAA2 | 149.9° | 150.0° |
| CAR | CAP | CAA | HAA3 | 29.9° | 30.0° |
| CAR | CAP | CAG | HAG | 179.6° | 180.0° |
| CAT | CAR | CAP | CAA | 180.0° | 179.7° |
| CAT | CAR | CAP | CAG | 0.2° | 0.3° |
| CAR | CAT | CAH | CAF | 0.3° | 0.7° |
| CAR | CAT | CAH | NAM | 179.4° | 179.7° |
| CAR | CAT | NAM | C4 | 96.7° | 155.8° |
| CAT | CAR | CAB | HAB1 | 89.9° | 90.3° |
| CAT | CAR | CAB | HAB2 | 30.1° | 29.7° |
| CAT | CAR | CAB | HAB3 | 150.1° | 149.7° |
| CAR | CAT | CAH | HAH | 179.7° | 179.7° |
| CAR | CAT | NAM | HAM | 83.3° | 24.2° |
| CAA | CAP | CAG | CAF | 179.8° | 180.0° |
| CAP | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| CAP | CAA | HAA1 | HAA3 | 120.0° | 119.9° |
| CAP | CAA | HAA2 | HAA3 | 120.0° | 119.9° |
| CAA | CAP | CAG | HAG | 0.2° | 0.1° |
| CAP | CAG | CAF | HAG | 180.0° | 179.9° |
| CAP | CAG | CAF | CAH | 0.6° | 0.0° |
| CAG | CAP | CAA | HAA1 | 90.1° | 90.0° |
| CAG | CAP | CAA | HAA2 | 29.9° | 30.1° |
| CAG | CAP | CAA | HAA3 | 149.9° | 150.0° |
| CAP | CAG | CAF | HAF | 179.4° | 180.0° |
| CAG | CAF | CAH | HAF | 180.0° | 180.0° |
| CAG | CAF | CAH | CAT | 0.6° | 0.4° |
| CAG | CAF | CAH | HAH | 179.5° | 180.0° |
| CAF | CAH | CAT | HAH | 180.0° | 179.6° |
| CAF | CAH | CAT | NAM | 179.8° | 179.7° |
| CAH | CAF | CAG | HAG | 179.4° | 179.9° |
| CAH | CAT | NAM | C4 | 83.9° | 24.6° |
| CAT | CAH | CAF | HAF | 179.4° | 179.6° |
| CAH | CAT | NAM | HAM | 96.1° | 155.5° |
| CAT | NAM | C4 | HAM | 180.0° | 179.9° |
| CAT | NAM | C4 | N3 | 167.3° | 6.6° |
| CAT | NAM | C4 | C5 | 13.1° | 173.7° |
| NAM | CAT | CAH | HAH | 0.2° | 0.0° |
| NAM | C4 | N3 | C5 | 179.6° | 179.7° |
| NAM | C4 | N3 | C2 | 179.6° | 180.0° |
| NAM | C4 | C5 | C6 | 179.9° | 180.0° |
| NAM | C4 | C5 | H5 | 0.2° | 0.0° |
| N3 | C4 | C5 | C6 | 0.2° | 0.3° |
| C4 | N3 | C2 | N1 | 0.4° | 0.0° |
| C4 | N3 | C2 | SAN | 179.6° | 180.0° |
| N3 | C4 | NAM | HAM | 12.7° | 173.3° |
| N3 | C4 | C5 | H5 | 179.8° | 179.7° |
| C5 | C4 | N3 | C2 | 0.0° | 0.3° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | CL6 | 179.6° | 180.0° |
| C4 | C5 | C6 | N1 | 0.1° | 0.0° |
| C5 | C4 | NAM | HAM | 166.9° | 6.3° |
| N3 | C2 | N1 | C6 | 0.5° | 0.3° |
| N3 | C2 | N1 | SAN | 179.3° | 180.0° |
| N3 | C2 | SAN | CAJ | 144.7° | 180.0° |
| C5 | C6 | CL6 | N1 | 179.7° | 180.0° |
| C5 | C6 | N1 | C2 | 0.2° | 0.3° |
| CL6 | C6 | N1 | C2 | 179.9° | 179.7° |
| CL6 | C6 | C5 | H5 | 0.4° | 0.0° |
| C6 | N1 | C2 | SAN | 179.8° | 179.8° |
| N1 | C6 | C5 | H5 | 179.9° | 180.0° |
| N1 | C2 | SAN | CAJ | 36.0° | 0.0° |
| C2 | SAN | CAJ | CAO | 161.2° | 180.0° |
| C2 | SAN | CAJ | HAJ1 | 77.5° | 60.0° |
| C2 | SAN | CAJ | HAJ2 | 39.9° | 60.0° |
| SAN | CAJ | CAO | HAJ1 | 121.3° | 120.0° |
| SAN | CAJ | CAO | HAJ2 | 121.3° | 120.1° |
| SAN | CAJ | CAO | OAC | 26.6° | 0.0° |
| SAN | CAJ | CAO | OAD | 153.7° | 180.0° |
| SAN | CAJ | HAJ1 | HAJ2 | 115.7° | 120.0° |
| CAJ | CAO | OAC | OAD | 179.7° | 180.0° |
| CAO | CAJ | HAJ1 | HAJ2 | 115.8° | 120.0° |
| CAJ | CAO | OAD | HAD | 179.7° | 180.0° |
| OAC | CAO | CAJ | HAJ1 | 94.7° | 120.0° |
| OAC | CAO | CAJ | HAJ2 | 147.9° | 120.1° |
| OAC | CAO | OAD | HAD | 0.0° | 0.0° |
| OAD | CAO | CAJ | HAJ1 | 85.0° | 60.0° |
| OAD | CAO | CAJ | HAJ2 | 32.4° | 59.9° |
| HAB1 | CAB | HAB2 | HAB3 | 120.0° | 120.0° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.1° |
| HAG | CAG | CAF | HAF | 0.6° | 0.1° |
| HAF | CAF | CAH | HAH | 0.5° | 0.0° |
