W3K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAR | NAQ | sing | 1.47Å | 1.47Å | |
| NAQ | CAS | sing | 1.46Å | 1.47Å | |
| NAQ | CAP | sing | 1.39Å | 1.33Å | |
| CAO | CAP | doub | 1.39Å | 1.39Å | Aromatic |
| CAO | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| CAP | CAM | sing | 1.39Å | 1.39Å | Aromatic |
| CAN | CAK | doub | 1.40Å | 1.39Å | Aromatic |
| CAM | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CAK | CAL | sing | 1.40Å | 1.39Å | Aromatic |
| CAK | CAJ | sing | 1.48Å | 1.33Å | |
| NAE | CAJ | doub | 1.31Å | 1.32Å | Aromatic |
| NAE | CAD | sing | 1.36Å | 1.33Å | Aromatic |
| CAJ | NAI | sing | 1.37Å | 1.32Å | Aromatic |
| CAD | CAC | sing | 1.40Å | 1.33Å | Aromatic |
| CAD | CAH | doub | 1.41Å | 1.33Å | Aromatic |
| NAI | CAH | sing | 1.38Å | 1.33Å | Aromatic |
| CAC | CAB | doub | 1.37Å | 1.38Å | Aromatic |
| CAH | CAG | sing | 1.39Å | 1.33Å | Aromatic |
| CAB | CAA | sing | 1.51Å | 1.39Å | |
| CAB | CAF | sing | 1.39Å | 1.39Å | Aromatic |
| CAG | CAF | doub | 1.38Å | 1.39Å | Aromatic |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAC | H4 | sing | 1.08Å | 1.08Å | |
| CAF | H5 | sing | 1.08Å | 1.08Å | |
| CAG | H6 | sing | 1.08Å | 1.08Å | |
| CAL | H7 | sing | 1.08Å | 1.08Å | |
| CAM | H8 | sing | 1.08Å | 1.08Å | |
| CAN | H9 | sing | 1.08Å | 1.08Å | |
| CAO | H10 | sing | 1.08Å | 1.08Å | |
| CAR | H11 | sing | 1.09Å | 1.10Å | |
| CAR | H12 | sing | 1.09Å | 1.10Å | |
| CAR | H13 | sing | 1.09Å | 1.10Å | |
| CAS | H14 | sing | 1.09Å | 1.10Å | |
| CAS | H15 | sing | 1.09Å | 1.10Å | |
| CAS | H16 | sing | 1.09Å | 1.10Å | |
| NAI | H18 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAR | NAQ | CAS | 122.0° | 120.0° |
| CAR | NAQ | CAP | 118.9° | 120.0° |
| NAQ | CAR | H11 | 109.5° | 109.5° |
| NAQ | CAR | H12 | 109.5° | 109.5° |
| NAQ | CAR | H13 | 109.4° | 109.5° |
| CAS | NAQ | CAP | 119.0° | 120.0° |
| NAQ | CAS | H14 | 109.5° | 109.5° |
| NAQ | CAS | H15 | 109.5° | 109.5° |
| NAQ | CAS | H16 | 109.5° | 109.4° |
| NAQ | CAP | CAO | 120.1° | 119.9° |
| NAQ | CAP | CAM | 120.7° | 119.9° |
| CAP | CAO | CAN | 120.3° | 120.0° |
| CAO | CAP | CAM | 119.2° | 120.2° |
| CAP | CAO | H10 | 119.9° | 120.0° |
| CAO | CAN | CAK | 120.8° | 119.9° |
| CAO | CAN | H9 | 119.6° | 120.1° |
| CAN | CAO | H10 | 119.8° | 120.0° |
| CAP | CAM | CAL | 120.5° | 120.1° |
| CAP | CAM | H8 | 119.8° | 119.9° |
| CAN | CAK | CAL | 118.8° | 119.9° |
| CAN | CAK | CAJ | 118.8° | 120.0° |
| CAK | CAN | H9 | 119.6° | 120.0° |
| CAM | CAL | CAK | 120.3° | 119.9° |
| CAM | CAL | H7 | 119.8° | 120.0° |
| CAL | CAM | H8 | 119.8° | 120.0° |
| CAL | CAK | CAJ | 122.4° | 120.1° |
| CAK | CAL | H7 | 119.8° | 120.1° |
| CAK | CAJ | NAE | 123.2° | 125.1° |
| CAK | CAJ | NAI | 127.4° | 125.1° |
| CAJ | NAE | CAD | 107.3° | 109.6° |
| NAE | CAJ | NAI | 109.3° | 109.8° |
| NAE | CAD | CAC | 130.7° | 133.4° |
| NAE | CAD | CAH | 108.3° | 107.2° |
| CAJ | NAI | CAH | 107.3° | 107.2° |
| CAJ | NAI | H18 | 126.3° | 126.4° |
| CAC | CAD | CAH | 121.0° | 119.4° |
| CAD | CAC | CAB | 121.1° | 119.9° |
| CAD | CAC | H4 | 119.4° | 120.1° |
| CAD | CAH | NAI | 107.8° | 106.3° |
| CAD | CAH | CAG | 120.5° | 119.8° |
| NAI | CAH | CAG | 131.6° | 133.9° |
| CAH | NAI | H18 | 126.4° | 126.4° |
| CAC | CAB | CAA | 119.9° | 119.7° |
| CAC | CAB | CAF | 118.4° | 120.6° |
| CAB | CAC | H4 | 119.4° | 120.0° |
| CAH | CAG | CAF | 120.9° | 119.7° |
| CAH | CAG | H6 | 119.5° | 120.1° |
| CAA | CAB | CAF | 121.7° | 119.7° |
| CAB | CAA | H1 | 109.5° | 109.5° |
| CAB | CAA | H2 | 109.5° | 109.5° |
| CAB | CAA | H3 | 109.5° | 109.5° |
| CAB | CAF | CAG | 118.0° | 120.5° |
| CAB | CAF | H5 | 121.0° | 119.7° |
| CAG | CAF | H5 | 121.0° | 119.8° |
| CAF | CAG | H6 | 119.6° | 120.1° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.4° | 109.5° |
| H11 | CAR | H12 | 109.5° | 109.5° |
| H11 | CAR | H13 | 109.5° | 109.4° |
| H12 | CAR | H13 | 109.4° | 109.4° |
| H14 | CAS | H15 | 109.5° | 109.5° |
| H14 | CAS | H16 | 109.5° | 109.5° |
| H15 | CAS | H16 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAR | NAQ | CAS | CAP | 179.2° | 179.9° |
| CAR | NAQ | CAP | CAO | 4.7° | 0.1° |
| CAR | NAQ | CAP | CAM | 175.2° | 179.1° |
| NAQ | CAR | H11 | H12 | 120.0° | 120.0° |
| NAQ | CAR | H11 | H13 | 120.0° | 120.0° |
| NAQ | CAR | H12 | H13 | 120.0° | 120.0° |
| CAR | NAQ | CAS | H14 | 180.0° | 89.9° |
| CAR | NAQ | CAS | H15 | 60.0° | 150.0° |
| CAR | NAQ | CAS | H16 | 60.0° | 30.1° |
| CAS | NAQ | CAP | CAO | 176.1° | 180.0° |
| CAS | NAQ | CAP | CAM | 4.0° | 1.0° |
| CAS | NAQ | CAR | H11 | 180.0° | 0.0° |
| CAS | NAQ | CAR | H12 | 60.0° | 120.1° |
| CAS | NAQ | CAR | H13 | 60.0° | 119.9° |
| NAQ | CAS | H14 | H15 | 120.0° | 120.1° |
| NAQ | CAS | H14 | H16 | 120.0° | 119.9° |
| NAQ | CAS | H15 | H16 | 120.0° | 119.9° |
| NAQ | CAP | CAO | CAM | 179.9° | 179.0° |
| NAQ | CAP | CAO | CAN | 179.8° | 180.0° |
| NAQ | CAP | CAM | CAL | 179.8° | 179.7° |
| NAQ | CAP | CAM | H8 | 0.2° | 0.4° |
| NAQ | CAP | CAO | H10 | 0.2° | 0.9° |
| CAP | NAQ | CAR | H11 | 0.8° | 179.9° |
| CAP | NAQ | CAR | H12 | 119.3° | 60.0° |
| CAP | NAQ | CAR | H13 | 120.8° | 60.0° |
| CAP | NAQ | CAS | H14 | 0.8° | 90.0° |
| CAP | NAQ | CAS | H15 | 120.8° | 30.1° |
| CAP | NAQ | CAS | H16 | 119.2° | 150.0° |
| CAP | CAO | CAN | H10 | 180.0° | 179.1° |
| CAP | CAO | CAN | CAK | 0.1° | 0.6° |
| CAO | CAP | CAM | CAL | 0.3° | 0.7° |
| CAO | CAP | CAM | H8 | 179.7° | 179.4° |
| CAP | CAO | CAN | H9 | 179.9° | 179.4° |
| CAN | CAO | CAP | CAM | 0.1° | 0.9° |
| CAO | CAN | CAK | H9 | 180.0° | 180.0° |
| CAO | CAN | CAK | CAL | 0.4° | 0.0° |
| CAO | CAN | CAK | CAJ | 179.5° | 179.8° |
| CAP | CAM | CAL | H8 | 180.0° | 179.9° |
| CAP | CAM | CAL | CAK | 0.8° | 0.1° |
| CAP | CAM | CAL | H7 | 179.2° | 180.0° |
| CAM | CAP | CAO | H10 | 179.9° | 180.0° |
| CAN | CAK | CAL | CAM | 0.8° | 0.2° |
| CAN | CAK | CAL | CAJ | 179.1° | 179.8° |
| CAN | CAK | CAJ | NAE | 6.9° | 179.7° |
| CAN | CAK | CAJ | NAI | 174.5° | 0.3° |
| CAN | CAK | CAL | H7 | 179.2° | 179.7° |
| CAK | CAN | CAO | H10 | 180.0° | 179.7° |
| CAM | CAL | CAK | H7 | 180.0° | 179.9° |
| CAM | CAL | CAK | CAJ | 179.9° | 180.0° |
| CAL | CAK | CAJ | NAE | 172.1° | 0.0° |
| CAL | CAK | CAJ | NAI | 6.4° | 180.0° |
| CAK | CAL | CAM | H8 | 179.2° | 180.0° |
| CAL | CAK | CAN | H9 | 179.6° | 180.0° |
| CAK | CAJ | NAE | NAI | 178.8° | 180.0° |
| CAK | CAJ | NAE | CAD | 179.1° | 180.0° |
| CAK | CAJ | NAI | CAH | 179.2° | 180.0° |
| CAJ | CAK | CAL | H7 | 0.1° | 0.1° |
| CAJ | CAK | CAN | H9 | 0.4° | 0.2° |
| CAK | CAJ | NAI | H18 | 0.8° | 0.0° |
| CAJ | NAE | CAD | CAC | 179.9° | 180.0° |
| CAJ | NAE | CAD | CAH | 0.0° | 0.0° |
| NAE | CAJ | NAI | CAH | 0.5° | 0.0° |
| NAE | CAJ | NAI | H18 | 179.5° | 180.0° |
| CAD | NAE | CAJ | NAI | 0.3° | 0.0° |
| NAE | CAD | CAC | CAH | 179.8° | 180.0° |
| NAE | CAD | CAH | NAI | 0.4° | 0.0° |
| NAE | CAD | CAC | CAB | 179.7° | 180.0° |
| NAE | CAD | CAH | CAG | 179.7° | 179.7° |
| NAE | CAD | CAC | H4 | 0.3° | 0.0° |
| CAJ | NAI | CAH | CAD | 0.6° | 0.0° |
| CAJ | NAI | CAH | H18 | 180.0° | 180.0° |
| CAJ | NAI | CAH | CAG | 179.8° | 179.6° |
| CAC | CAD | CAH | NAI | 179.7° | 180.0° |
| CAD | CAC | CAB | H4 | 180.0° | 180.0° |
| CAC | CAD | CAH | CAG | 0.4° | 0.3° |
| CAD | CAC | CAB | CAA | 179.9° | 180.0° |
| CAD | CAC | CAB | CAF | 0.4° | 0.2° |
| CAD | CAH | NAI | CAG | 179.3° | 179.7° |
| CAH | CAD | CAC | CAB | 0.2° | 0.0° |
| CAD | CAH | CAG | CAF | 0.6° | 0.3° |
| CAH | CAD | CAC | H4 | 179.8° | 180.0° |
| CAD | CAH | CAG | H6 | 179.4° | 179.7° |
| CAD | CAH | NAI | H18 | 179.5° | 180.0° |
| NAI | CAH | CAG | CAF | 179.8° | 180.0° |
| NAI | CAH | CAG | H6 | 0.2° | 0.1° |
| CAC | CAB | CAA | CAF | 179.6° | 179.7° |
| CAC | CAB | CAF | CAG | 0.2° | 0.2° |
| CAC | CAB | CAA | H1 | 89.8° | 89.7° |
| CAC | CAB | CAA | H2 | 150.2° | 30.3° |
| CAC | CAB | CAA | H3 | 30.2° | 150.3° |
| CAC | CAB | CAF | H5 | 179.8° | 179.7° |
| CAH | CAG | CAF | CAB | 0.4° | 0.1° |
| CAH | CAG | CAF | H6 | 180.0° | 180.0° |
| CAH | CAG | CAF | H5 | 179.7° | 180.0° |
| CAG | CAH | NAI | H18 | 0.2° | 0.3° |
| CAA | CAB | CAF | CAG | 179.8° | 179.9° |
| CAB | CAA | H1 | H2 | 120.0° | 120.0° |
| CAB | CAA | H1 | H3 | 120.0° | 120.0° |
| CAB | CAA | H2 | H3 | 120.0° | 120.0° |
| CAA | CAB | CAC | H4 | 0.1° | 0.0° |
| CAA | CAB | CAF | H5 | 0.1° | 0.0° |
| CAB | CAF | CAG | H5 | 180.0° | 179.9° |
| CAF | CAB | CAA | H1 | 89.8° | 90.0° |
| CAF | CAB | CAA | H2 | 30.2° | 150.0° |
| CAF | CAB | CAA | H3 | 150.1° | 30.0° |
| CAF | CAB | CAC | H4 | 179.5° | 179.8° |
| CAB | CAF | CAG | H6 | 179.7° | 179.9° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H5 | CAF | CAG | H6 | 0.3° | 0.0° |
| H7 | CAL | CAM | H8 | 0.8° | 0.1° |
| H9 | CAN | CAO | H10 | 0.0° | 0.3° |
| H11 | CAR | H12 | H13 | 120.0° | 120.0° |
| H14 | CAS | H15 | H16 | 120.0° | 120.0° |
