W2E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | OAB | sing | 1.45Å | 1.43Å | |
| OAB | CAC | sing | 1.35Å | 1.43Å | |
| CAC | OAD | doub | 1.21Å | 1.22Å | |
| CAC | CAE | sing | 1.48Å | 1.49Å | |
| CAE | CAJ | sing | 1.40Å | 1.40Å | Aromatic |
| CAE | CAF | doub | 1.40Å | 1.37Å | Aromatic |
| CAJ | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAI | CAH | sing | 1.40Å | 1.40Å | Aromatic |
| CAF | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | CAH | doub | 1.40Å | 1.38Å | Aromatic |
| CAH | CAK | sing | 1.48Å | 1.48Å | |
| CAK | N1 | sing | 1.37Å | 1.37Å | |
| CAK | N | doub | 1.31Å | 1.37Å | |
| CAT | CAS | sing | 1.40Å | 1.38Å | Aromatic |
| CAT | CAO | doub | 1.41Å | 1.48Å | Aromatic |
| CAT | N | sing | 1.35Å | 1.35Å | |
| CAS | CAR | doub | 1.38Å | 1.39Å | Aromatic |
| CAR | CAQ | sing | 1.39Å | 1.39Å | Aromatic |
| CAQ | CAP | doub | 1.38Å | 1.40Å | Aromatic |
| CAP | CAO | sing | 1.39Å | 1.39Å | Aromatic |
| CAO | CAM | sing | 1.47Å | 1.48Å | |
| CAM | OAN | doub | 1.22Å | 1.27Å | |
| CAM | N1 | sing | 1.35Å | 1.34Å | |
| CAA | HAA1 | sing | 1.09Å | 1.10Å | |
| CAA | HAA2 | sing | 1.09Å | 1.10Å | |
| CAA | HAA3 | sing | 1.09Å | 1.10Å | |
| CAJ | HAJ | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAI | HAI | sing | 1.08Å | 1.08Å | |
| CAG | HAG | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| CAS | HAS | sing | 1.08Å | 1.08Å | |
| CAR | HAR | sing | 1.08Å | 1.08Å | |
| CAQ | HAQ | sing | 1.08Å | 1.08Å | |
| CAP | HAP | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | OAB | CAC | 109.6° | 117.0° |
| OAB | CAA | HAA1 | 109.5° | 109.4° |
| OAB | CAA | HAA2 | 109.4° | 109.5° |
| OAB | CAA | HAA3 | 109.4° | 109.5° |
| OAB | CAC | OAD | 117.5° | 120.0° |
| OAB | CAC | CAE | 118.5° | 120.0° |
| OAD | CAC | CAE | 123.5° | 120.0° |
| CAC | CAE | CAJ | 121.4° | 120.0° |
| CAC | CAE | CAF | 118.2° | 120.0° |
| CAJ | CAE | CAF | 120.3° | 120.0° |
| CAE | CAJ | CAI | 120.0° | 120.0° |
| CAE | CAJ | HAJ | 120.0° | 120.0° |
| CAE | CAF | CAG | 119.7° | 120.0° |
| CAE | CAF | HAF | 120.1° | 120.0° |
| CAJ | CAI | CAH | 119.7° | 120.0° |
| CAI | CAJ | HAJ | 120.0° | 120.0° |
| CAJ | CAI | HAI | 120.1° | 120.0° |
| CAI | CAH | CAG | 119.3° | 120.0° |
| CAI | CAH | CAK | 121.5° | 120.0° |
| CAH | CAI | HAI | 120.2° | 120.0° |
| CAF | CAG | CAH | 120.9° | 120.0° |
| CAG | CAF | HAF | 120.2° | 120.0° |
| CAF | CAG | HAG | 119.6° | 120.0° |
| CAG | CAH | CAK | 118.6° | 120.0° |
| CAH | CAG | HAG | 119.6° | 120.0° |
| CAH | CAK | N1 | 121.2° | 118.4° |
| CAH | CAK | N | 115.5° | 118.5° |
| N1 | CAK | N | 122.7° | 123.1° |
| CAK | N1 | CAM | 122.9° | 120.3° |
| CAK | N1 | H1 | 118.5° | 119.8° |
| CAK | N | CAT | 120.0° | 121.7° |
| CAS | CAT | CAO | 119.4° | 119.3° |
| CAS | CAT | N | 121.4° | 121.5° |
| CAT | CAS | CAR | 119.7° | 119.7° |
| CAT | CAS | HAS | 120.2° | 120.1° |
| CAO | CAT | N | 119.0° | 119.2° |
| CAT | CAO | CAP | 118.9° | 120.0° |
| CAT | CAO | CAM | 117.9° | 118.1° |
| CAS | CAR | CAQ | 121.3° | 120.8° |
| CAR | CAS | HAS | 120.2° | 120.2° |
| CAS | CAR | HAR | 119.4° | 119.6° |
| CAR | CAQ | CAP | 121.2° | 120.5° |
| CAQ | CAR | HAR | 119.3° | 119.6° |
| CAR | CAQ | HAQ | 119.4° | 119.7° |
| CAQ | CAP | CAO | 119.4° | 119.6° |
| CAP | CAQ | HAQ | 119.4° | 119.7° |
| CAQ | CAP | HAP | 120.3° | 120.2° |
| CAP | CAO | CAM | 123.1° | 121.8° |
| CAO | CAP | HAP | 120.3° | 120.2° |
| CAO | CAM | OAN | 122.2° | 121.2° |
| CAO | CAM | N1 | 116.9° | 117.5° |
| OAN | CAM | N1 | 120.8° | 121.3° |
| CAM | N1 | H1 | 118.5° | 119.9° |
| HAA1 | CAA | HAA2 | 109.5° | 109.5° |
| HAA1 | CAA | HAA3 | 109.4° | 109.5° |
| HAA2 | CAA | HAA3 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | OAB | CAC | OAD | 67.9° | 0.0° |
| CAA | OAB | CAC | CAE | 103.9° | 180.0° |
| OAB | CAA | HAA1 | HAA2 | 120.0° | 120.0° |
| OAB | CAA | HAA1 | HAA3 | 120.0° | 120.0° |
| OAB | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| OAB | CAC | OAD | CAE | 171.4° | 179.9° |
| OAB | CAC | CAE | CAJ | 4.6° | 180.0° |
| OAB | CAC | CAE | CAF | 178.5° | 0.2° |
| CAC | OAB | CAA | HAA1 | 180.0° | 180.0° |
| CAC | OAB | CAA | HAA2 | 60.0° | 60.0° |
| CAC | OAB | CAA | HAA3 | 60.0° | 60.0° |
| OAD | CAC | CAE | CAJ | 166.7° | 0.1° |
| OAD | CAC | CAE | CAF | 10.2° | 179.7° |
| CAC | CAE | CAJ | CAF | 176.8° | 179.8° |
| CAC | CAE | CAJ | CAI | 178.6° | 180.0° |
| CAC | CAE | CAF | CAG | 178.1° | 180.0° |
| CAC | CAE | CAJ | HAJ | 1.4° | 0.0° |
| CAC | CAE | CAF | HAF | 1.9° | 0.0° |
| CAE | CAJ | CAI | HAJ | 180.0° | 180.0° |
| CAE | CAJ | CAI | CAH | 0.8° | 0.0° |
| CAJ | CAE | CAF | CAG | 1.2° | 0.3° |
| CAJ | CAE | CAF | HAF | 178.8° | 179.7° |
| CAE | CAJ | CAI | HAI | 179.2° | 180.0° |
| CAF | CAE | CAJ | CAI | 1.8° | 0.2° |
| CAE | CAF | CAG | HAF | 180.0° | 180.0° |
| CAE | CAF | CAG | CAH | 2.1° | 0.0° |
| CAF | CAE | CAJ | HAJ | 178.1° | 179.7° |
| CAE | CAF | CAG | HAG | 178.0° | 180.0° |
| CAJ | CAI | CAH | HAI | 180.0° | 179.9° |
| CAJ | CAI | CAH | CAG | 4.0° | 0.3° |
| CAJ | CAI | CAH | CAK | 174.9° | 180.0° |
| CAI | CAH | CAG | CAF | 4.7° | 0.2° |
| CAI | CAH | CAG | CAK | 171.2° | 179.8° |
| CAI | CAH | CAK | N1 | 10.2° | 180.0° |
| CAI | CAH | CAK | N | 161.6° | 0.2° |
| CAH | CAI | CAJ | HAJ | 179.2° | 180.0° |
| CAI | CAH | CAG | HAG | 175.4° | 179.7° |
| CAF | CAG | CAH | HAG | 180.0° | 180.0° |
| CAF | CAG | CAH | CAK | 175.8° | 180.0° |
| CAG | CAH | CAK | N1 | 178.8° | 0.2° |
| CAG | CAH | CAK | N | 9.4° | 180.0° |
| CAH | CAG | CAF | HAF | 177.9° | 180.0° |
| CAG | CAH | CAI | HAI | 176.0° | 179.8° |
| CAH | CAK | N1 | N | 171.2° | 179.7° |
| CAH | CAK | N | CAT | 177.1° | 180.0° |
| CAH | CAK | N1 | CAM | 177.5° | 179.9° |
| CAK | CAH | CAI | HAI | 5.1° | 0.0° |
| CAK | CAH | CAG | HAG | 4.2° | 0.0° |
| CAH | CAK | N1 | H1 | 2.4° | 0.0° |
| N1 | CAK | N | CAT | 5.5° | 0.3° |
| CAK | N1 | CAM | CAO | 6.5° | 0.1° |
| CAK | N1 | CAM | OAN | 176.2° | 179.8° |
| CAK | N1 | CAM | H1 | 180.0° | 179.9° |
| CAK | N | CAT | CAS | 178.9° | 180.0° |
| CAK | N | CAT | CAO | 5.1° | 0.0° |
| N | CAK | N1 | CAM | 6.4° | 0.3° |
| N | CAK | N1 | H1 | 173.6° | 179.7° |
| CAS | CAT | CAO | N | 176.0° | 180.0° |
| CAT | CAS | CAR | HAS | 180.0° | 180.0° |
| CAT | CAS | CAR | CAQ | 1.9° | 0.0° |
| CAS | CAT | CAO | CAP | 2.4° | 0.0° |
| CAS | CAT | CAO | CAM | 178.5° | 179.8° |
| CAT | CAS | CAR | HAR | 178.1° | 180.0° |
| CAO | CAT | CAS | CAR | 2.3° | 0.0° |
| CAT | CAO | CAP | CAQ | 2.2° | 0.0° |
| CAT | CAO | CAP | CAM | 175.9° | 179.8° |
| CAT | CAO | CAM | OAN | 176.8° | 180.0° |
| CAT | CAO | CAM | N1 | 5.9° | 0.1° |
| CAO | CAT | CAS | HAS | 177.8° | 180.0° |
| CAT | CAO | CAP | HAP | 177.9° | 180.0° |
| N | CAT | CAS | CAR | 178.2° | 180.0° |
| N | CAT | CAO | CAP | 178.5° | 180.0° |
| N | CAT | CAO | CAM | 5.4° | 0.2° |
| N | CAT | CAS | HAS | 1.8° | 0.0° |
| CAS | CAR | CAQ | HAR | 180.0° | 179.9° |
| CAS | CAR | CAQ | CAP | 1.6° | 0.0° |
| CAS | CAR | CAQ | HAQ | 178.4° | 179.9° |
| CAR | CAQ | CAP | HAQ | 180.0° | 179.9° |
| CAR | CAQ | CAP | CAO | 1.8° | 0.0° |
| CAQ | CAR | CAS | HAS | 178.1° | 180.0° |
| CAR | CAQ | CAP | HAP | 178.2° | 180.0° |
| CAQ | CAP | CAO | HAP | 180.0° | 179.9° |
| CAQ | CAP | CAO | CAM | 178.0° | 179.9° |
| CAP | CAQ | CAR | HAR | 178.4° | 179.9° |
| CAP | CAO | CAM | OAN | 0.9° | 0.2° |
| CAP | CAO | CAM | N1 | 178.1° | 179.9° |
| CAO | CAP | CAQ | HAQ | 178.2° | 179.9° |
| CAO | CAM | OAN | N1 | 177.2° | 179.9° |
| CAO | CAM | N1 | H1 | 173.5° | 180.0° |
| CAM | CAO | CAP | HAP | 2.0° | 0.2° |
| OAN | CAM | N1 | H1 | 3.8° | 0.1° |
| HAA1 | CAA | HAA2 | HAA3 | 120.0° | 120.0° |
| HAJ | CAJ | CAI | HAI | 0.8° | 0.0° |
| HAF | CAF | CAG | HAG | 2.0° | 0.0° |
| HAS | CAS | CAR | HAR | 1.9° | 0.0° |
| HAR | CAR | CAQ | HAQ | 1.6° | 0.0° |
| HAQ | CAQ | CAP | HAP | 1.7° | 0.1° |
