2DW
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | CAG | doub | 1.39Å | 1.39Å | Aromatic |
| CAH | CAL | sing | 1.36Å | 1.39Å | Aromatic |
| CAG | CAK | sing | 1.36Å | 1.40Å | Aromatic |
| CAL | CBA | doub | 1.41Å | 1.38Å | Aromatic |
| CAK | CAZ | doub | 1.40Å | 1.39Å | Aromatic |
| CBA | CAZ | sing | 1.42Å | 1.40Å | Aromatic |
| CBA | CAP | sing | 1.41Å | 1.39Å | Aromatic |
| CAZ | CAM | sing | 1.41Å | 1.39Å | Aromatic |
| CAP | CAX | doub | 1.36Å | 1.38Å | Aromatic |
| CAM | CAJ | doub | 1.36Å | 1.39Å | Aromatic |
| CAX | CAJ | sing | 1.39Å | 1.39Å | Aromatic |
| CAX | SBE | sing | 1.76Å | 1.54Å | |
| OAD | SBE | doub | 1.42Å | 1.51Å | |
| SBE | OAE | doub | 1.42Å | 1.56Å | |
| SBE | NAS | sing | 1.66Å | 1.68Å | |
| NAS | CAV | sing | 1.35Å | 1.35Å | |
| OAC | CAV | doub | 1.22Å | 1.23Å | |
| CAV | CAY | sing | 1.47Å | 1.36Å | |
| CAY | CAQ | doub | 1.36Å | 1.37Å | Aromatic |
| CAY | N | sing | 1.38Å | 1.36Å | Aromatic |
| CAQ | CBB | sing | 1.42Å | 1.35Å | Aromatic |
| O | C | doub | 1.21Å | 1.22Å | |
| OXT | C | sing | 1.34Å | 1.28Å | |
| C | CA | sing | 1.51Å | 1.49Å | |
| N | CA | sing | 1.47Å | 1.52Å | |
| N | CBC | sing | 1.38Å | 1.34Å | Aromatic |
| CBB | CAO | doub | 1.40Å | 1.37Å | Aromatic |
| CBB | CBC | sing | 1.41Å | 1.37Å | Aromatic |
| CAO | CAW | sing | 1.38Å | 1.41Å | Aromatic |
| CBC | CAN | doub | 1.39Å | 1.36Å | Aromatic |
| CAW | OAT | sing | 1.36Å | 1.36Å | |
| CAW | CAI | doub | 1.39Å | 1.40Å | Aromatic |
| CAA | OAT | sing | 1.43Å | 1.46Å | |
| CAN | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| OXT | H1 | sing | 0.97Å | 0.95Å | |
| CA | H2 | sing | 1.09Å | 1.10Å | |
| CA | H3 | sing | 1.09Å | 1.10Å | |
| CAN | H4 | sing | 1.08Å | 1.08Å | |
| CAI | H5 | sing | 1.08Å | 1.08Å | |
| CAA | H6 | sing | 1.09Å | 1.10Å | |
| CAA | H7 | sing | 1.09Å | 1.10Å | |
| CAA | H8 | sing | 1.09Å | 1.10Å | |
| CAO | H9 | sing | 1.08Å | 1.08Å | |
| CAQ | H10 | sing | 1.08Å | 1.08Å | |
| NAS | H11 | sing | 0.97Å | 1.00Å | |
| CAP | H12 | sing | 1.08Å | 1.08Å | |
| CAL | H13 | sing | 1.08Å | 1.08Å | |
| CAH | H14 | sing | 1.08Å | 1.08Å | |
| CAG | H15 | sing | 1.08Å | 1.08Å | |
| CAK | H16 | sing | 1.08Å | 1.08Å | |
| CAM | H17 | sing | 1.08Å | 1.08Å | |
| CAJ | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAG | CAH | CAL | 119.1° | 120.9° |
| CAH | CAG | CAK | 121.2° | 121.0° |
| CAG | CAH | H14 | 120.4° | 119.5° |
| CAH | CAG | H15 | 119.4° | 119.5° |
| CAH | CAL | CBA | 120.2° | 119.7° |
| CAH | CAL | H13 | 119.9° | 120.2° |
| CAL | CAH | H14 | 120.5° | 119.5° |
| CAG | CAK | CAZ | 119.5° | 119.6° |
| CAK | CAG | H15 | 119.4° | 119.5° |
| CAG | CAK | H16 | 120.3° | 120.2° |
| CAL | CBA | CAZ | 120.9° | 119.3° |
| CAL | CBA | CAP | 119.0° | 121.3° |
| CBA | CAL | H13 | 119.9° | 120.2° |
| CAK | CAZ | CBA | 119.1° | 119.4° |
| CAK | CAZ | CAM | 119.5° | 121.3° |
| CAZ | CAK | H16 | 120.3° | 120.2° |
| CAZ | CBA | CAP | 120.1° | 119.4° |
| CBA | CAZ | CAM | 121.3° | 119.3° |
| CBA | CAP | CAX | 117.6° | 119.6° |
| CBA | CAP | H12 | 121.2° | 120.2° |
| CAZ | CAM | CAJ | 119.0° | 119.7° |
| CAZ | CAM | H17 | 120.5° | 120.1° |
| CAP | CAX | CAJ | 123.5° | 121.0° |
| CAP | CAX | SBE | 118.8° | 119.5° |
| CAX | CAP | H12 | 121.2° | 120.2° |
| CAM | CAJ | CAX | 118.5° | 121.0° |
| CAJ | CAM | H17 | 120.5° | 120.2° |
| CAM | CAJ | H18 | 120.8° | 119.5° |
| CAJ | CAX | SBE | 117.7° | 119.5° |
| CAX | CAJ | H18 | 120.7° | 119.5° |
| CAX | SBE | OAD | 114.2° | 106.4° |
| CAX | SBE | OAE | 101.7° | 106.4° |
| CAX | SBE | NAS | 113.8° | 107.2° |
| OAD | SBE | OAE | 103.1° | 123.2° |
| OAD | SBE | NAS | 105.4° | 106.4° |
| OAE | SBE | NAS | 118.5° | 106.4° |
| SBE | NAS | CAV | 121.0° | 120.0° |
| SBE | NAS | H11 | 119.5° | 120.0° |
| NAS | CAV | OAC | 119.8° | 120.0° |
| NAS | CAV | CAY | 118.3° | 120.0° |
| CAV | NAS | H11 | 119.5° | 120.0° |
| OAC | CAV | CAY | 120.9° | 120.0° |
| CAV | CAY | CAQ | 126.4° | 125.4° |
| CAV | CAY | N | 124.8° | 125.4° |
| CAQ | CAY | N | 108.7° | 109.2° |
| CAY | CAQ | CBB | 106.9° | 107.7° |
| CAY | CAQ | H10 | 126.5° | 126.2° |
| CAY | N | CA | 131.3° | 125.6° |
| CAY | N | CBC | 107.2° | 108.8° |
| CAQ | CBB | CAO | 132.7° | 133.3° |
| CAQ | CBB | CBC | 107.9° | 107.0° |
| CBB | CAQ | H10 | 126.5° | 126.1° |
| O | C | OXT | 126.1° | 119.9° |
| O | C | CA | 113.8° | 120.0° |
| OXT | C | CA | 119.7° | 120.0° |
| C | OXT | H1 | 109.5° | 117.1° |
| C | CA | N | 116.1° | 109.4° |
| C | CA | H2 | 107.8° | 109.5° |
| C | CA | H3 | 107.8° | 109.5° |
| CA | N | CBC | 121.2° | 125.6° |
| N | CA | H2 | 107.8° | 109.5° |
| N | CA | H3 | 107.8° | 109.5° |
| N | CBC | CBB | 109.1° | 107.3° |
| N | CBC | CAN | 130.0° | 133.1° |
| CAO | CBB | CBC | 119.3° | 119.8° |
| CBB | CAO | CAW | 121.2° | 119.7° |
| CBB | CAO | H9 | 119.4° | 120.2° |
| CBB | CBC | CAN | 120.8° | 119.6° |
| CAO | CAW | OAT | 126.0° | 119.8° |
| CAO | CAW | CAI | 118.3° | 120.4° |
| CAW | CAO | H9 | 119.4° | 120.2° |
| CBC | CAN | CAI | 121.8° | 120.0° |
| CBC | CAN | H4 | 119.1° | 120.0° |
| OAT | CAW | CAI | 115.7° | 119.8° |
| CAW | OAT | CAA | 123.6° | 117.0° |
| CAW | CAI | CAN | 118.6° | 120.6° |
| CAW | CAI | H5 | 120.8° | 119.7° |
| OAT | CAA | H6 | 109.5° | 109.5° |
| OAT | CAA | H7 | 109.5° | 109.4° |
| OAT | CAA | H8 | 109.5° | 109.5° |
| CAI | CAN | H4 | 119.1° | 120.0° |
| CAN | CAI | H5 | 120.7° | 119.7° |
| H2 | CA | H3 | 109.4° | 109.5° |
| H6 | CAA | H7 | 109.5° | 109.5° |
| H6 | CAA | H8 | 109.4° | 109.5° |
| H7 | CAA | H8 | 109.4° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAG | CAH | CAL | H14 | 180.0° | 180.0° |
| CAH | CAG | CAK | H15 | 180.0° | 180.0° |
| CAG | CAH | CAL | CBA | 1.3° | 0.0° |
| CAH | CAG | CAK | CAZ | 1.5° | 0.0° |
| CAG | CAH | CAL | H13 | 178.7° | 180.0° |
| CAH | CAG | CAK | H16 | 178.6° | 179.9° |
| CAL | CAH | CAG | CAK | 1.0° | 0.0° |
| CAH | CAL | CBA | H13 | 180.0° | 180.0° |
| CAH | CAL | CBA | CAZ | 3.0° | 0.0° |
| CAH | CAL | CBA | CAP | 179.6° | 179.9° |
| CAL | CAH | CAG | H15 | 179.0° | 180.0° |
| CAG | CAK | CAZ | H16 | 180.0° | 179.9° |
| CAG | CAK | CAZ | CBA | 0.2° | 0.0° |
| CAG | CAK | CAZ | CAM | 179.1° | 180.0° |
| CAK | CAG | CAH | H14 | 179.1° | 180.0° |
| CAL | CBA | CAZ | CAK | 2.4° | 0.0° |
| CAL | CBA | CAZ | CAP | 177.4° | 179.9° |
| CAL | CBA | CAZ | CAM | 178.7° | 180.0° |
| CAL | CBA | CAP | CAX | 179.4° | 180.0° |
| CAL | CBA | CAP | H12 | 0.6° | 0.1° |
| CBA | CAL | CAH | H14 | 178.7° | 180.0° |
| CAK | CAZ | CBA | CAM | 178.9° | 180.0° |
| CAK | CAZ | CBA | CAP | 179.9° | 180.0° |
| CAK | CAZ | CAM | CAJ | 179.9° | 180.0° |
| CAZ | CAK | CAG | H15 | 178.5° | 180.0° |
| CAK | CAZ | CAM | H17 | 0.0° | 0.0° |
| CAZ | CBA | CAP | CAX | 2.0° | 0.1° |
| CBA | CAZ | CAM | CAJ | 1.1° | 0.0° |
| CAZ | CBA | CAP | H12 | 178.0° | 179.9° |
| CAZ | CBA | CAL | H13 | 177.0° | 180.0° |
| CBA | CAZ | CAK | H16 | 179.8° | 179.9° |
| CBA | CAZ | CAM | H17 | 178.9° | 180.0° |
| CAP | CBA | CAZ | CAM | 1.3° | 0.0° |
| CBA | CAP | CAX | H12 | 180.0° | 179.9° |
| CBA | CAP | CAX | CAJ | 2.7° | 0.1° |
| CBA | CAP | CAX | SBE | 179.1° | 179.8° |
| CAP | CBA | CAL | H13 | 0.4° | 0.1° |
| CAZ | CAM | CAJ | H17 | 180.0° | 180.0° |
| CAZ | CAM | CAJ | CAX | 1.6° | 0.0° |
| CAM | CAZ | CAK | H16 | 0.9° | 0.1° |
| CAZ | CAM | CAJ | H18 | 178.4° | 179.7° |
| CAP | CAX | CAJ | CAM | 2.5° | 0.0° |
| CAP | CAX | CAJ | SBE | 176.5° | 179.7° |
| CAP | CAX | SBE | OAD | 17.6° | 156.8° |
| CAP | CAX | SBE | OAE | 127.8° | 23.8° |
| CAP | CAX | SBE | NAS | 103.6° | 89.7° |
| CAP | CAX | CAJ | H18 | 177.5° | 179.7° |
| CAM | CAJ | CAX | H18 | 180.0° | 179.7° |
| CAM | CAJ | CAX | SBE | 179.0° | 179.7° |
| CAJ | CAX | SBE | OAD | 159.1° | 23.5° |
| CAJ | CAX | SBE | OAE | 48.8° | 156.5° |
| CAJ | CAX | SBE | NAS | 79.8° | 90.0° |
| CAJ | CAX | CAP | H12 | 177.3° | 179.9° |
| CAX | CAJ | CAM | H17 | 178.3° | 180.0° |
| CAX | SBE | OAD | OAE | 109.4° | 123.0° |
| CAX | SBE | OAD | NAS | 125.7° | 114.1° |
| CAX | SBE | OAE | NAS | 125.6° | 114.1° |
| CAX | SBE | NAS | CAV | 76.7° | 65.0° |
| CAX | SBE | NAS | H11 | 103.3° | 115.0° |
| SBE | CAX | CAP | H12 | 0.9° | 0.4° |
| SBE | CAX | CAJ | H18 | 1.0° | 0.0° |
| OAD | SBE | OAE | NAS | 115.9° | 122.9° |
| OAD | SBE | NAS | CAV | 157.5° | 178.6° |
| OAD | SBE | NAS | H11 | 22.5° | 1.4° |
| OAE | SBE | NAS | CAV | 42.8° | 48.5° |
| OAE | SBE | NAS | H11 | 137.2° | 131.5° |
| SBE | NAS | CAV | H11 | 180.0° | 180.0° |
| SBE | NAS | CAV | OAC | 11.5° | 5.3° |
| SBE | NAS | CAV | CAY | 179.7° | 174.7° |
| NAS | CAV | OAC | CAY | 167.9° | 180.0° |
| NAS | CAV | CAY | CAQ | 33.7° | 5.5° |
| NAS | CAV | CAY | N | 147.4° | 174.9° |
| OAC | CAV | CAY | CAQ | 134.4° | 174.5° |
| OAC | CAV | CAY | N | 44.5° | 5.1° |
| OAC | CAV | NAS | H11 | 168.5° | 174.7° |
| CAV | CAY | CAQ | N | 179.1° | 179.7° |
| CAV | CAY | CAQ | CBB | 179.3° | 180.0° |
| CAV | CAY | N | CA | 3.3° | 0.3° |
| CAV | CAY | N | CBC | 177.6° | 179.9° |
| CAV | CAY | CAQ | H10 | 0.7° | 0.2° |
| CAY | CAV | NAS | H11 | 0.2° | 5.3° |
| CAY | CAQ | CBB | H10 | 180.0° | 179.8° |
| CAQ | CAY | N | CA | 175.8° | 179.9° |
| CAQ | CAY | N | CBC | 1.5° | 0.4° |
| CAY | CAQ | CBB | CAO | 178.9° | 179.8° |
| CAY | CAQ | CBB | CBC | 1.8° | 0.2° |
| N | CAY | CAQ | CBB | 0.2° | 0.4° |
| CAY | N | CA | C | 43.7° | 94.6° |
| CAY | N | CA | CBC | 173.6° | 179.6° |
| CAY | N | CBC | CBB | 2.6° | 0.3° |
| CAY | N | CBC | CAN | 179.1° | 179.8° |
| CAY | N | CA | H2 | 164.7° | 145.5° |
| CAY | N | CA | H3 | 77.3° | 25.5° |
| N | CAY | CAQ | H10 | 179.8° | 179.8° |
| CAQ | CBB | CBC | N | 2.8° | 0.1° |
| CAQ | CBB | CAO | CBC | 176.8° | 179.9° |
| CAQ | CBB | CAO | CAW | 178.5° | 180.0° |
| CAQ | CBB | CBC | CAN | 179.7° | 180.0° |
| CAQ | CBB | CAO | H9 | 1.5° | 0.1° |
| O | C | OXT | CA | 172.6° | 179.7° |
| O | C | CA | N | 37.0° | 0.0° |
| O | C | OXT | H1 | 0.0° | 0.1° |
| O | C | CA | H2 | 84.0° | 120.0° |
| O | C | CA | H3 | 158.0° | 120.0° |
| OXT | C | CA | N | 149.5° | 179.8° |
| OXT | C | CA | H2 | 89.5° | 60.3° |
| OXT | C | CA | H3 | 28.5° | 59.7° |
| C | CA | N | H2 | 121.0° | 120.0° |
| C | CA | N | H3 | 121.0° | 120.0° |
| C | CA | N | CBC | 142.7° | 85.8° |
| CA | C | OXT | H1 | 172.7° | 179.6° |
| C | CA | H2 | H3 | 116.9° | 120.0° |
| CA | N | CBC | CBB | 177.6° | 180.0° |
| CA | N | CBC | CAN | 5.9° | 0.1° |
| N | CA | H2 | H3 | 117.0° | 120.0° |
| N | CBC | CBB | CAO | 179.7° | 180.0° |
| N | CBC | CBB | CAN | 176.9° | 179.9° |
| N | CBC | CAN | CAI | 178.9° | 179.9° |
| CBC | N | CA | H2 | 21.7° | 34.1° |
| CBC | N | CA | H3 | 96.3° | 154.1° |
| N | CBC | CAN | H4 | 1.1° | 0.0° |
| CBB | CAO | CAW | H9 | 180.0° | 179.9° |
| CAO | CBB | CBC | CAN | 2.8° | 0.0° |
| CBB | CAO | CAW | OAT | 179.8° | 180.0° |
| CBB | CAO | CAW | CAI | 0.5° | 0.0° |
| CAO | CBB | CAQ | H10 | 1.1° | 0.0° |
| CBC | CBB | CAO | CAW | 1.7° | 0.0° |
| CBB | CBC | CAN | CAI | 2.8° | 0.0° |
| CBB | CBC | CAN | H4 | 177.3° | 180.0° |
| CBC | CBB | CAO | H9 | 178.3° | 180.0° |
| CBC | CBB | CAQ | H10 | 178.2° | 180.0° |
| CAO | CAW | OAT | CAI | 179.3° | 180.0° |
| CAO | CAW | OAT | CAA | 5.9° | 179.9° |
| CAO | CAW | CAI | CAN | 0.4° | 0.0° |
| CAO | CAW | CAI | H5 | 179.6° | 180.0° |
| CBC | CAN | CAI | CAW | 1.5° | 0.0° |
| CBC | CAN | CAI | H4 | 180.0° | 180.0° |
| CBC | CAN | CAI | H5 | 178.5° | 180.0° |
| OAT | CAW | CAI | CAN | 179.7° | 180.0° |
| OAT | CAW | CAI | H5 | 0.2° | 0.0° |
| CAW | OAT | CAA | H6 | 180.0° | 180.0° |
| CAW | OAT | CAA | H7 | 60.0° | 60.0° |
| CAW | OAT | CAA | H8 | 60.0° | 59.9° |
| OAT | CAW | CAO | H9 | 0.2° | 0.1° |
| CAI | CAW | OAT | CAA | 173.3° | 0.0° |
| CAW | CAI | CAN | H5 | 180.0° | 180.0° |
| CAW | CAI | CAN | H4 | 178.5° | 180.0° |
| CAI | CAW | CAO | H9 | 179.5° | 180.0° |
| OAT | CAA | H6 | H7 | 120.0° | 120.0° |
| OAT | CAA | H6 | H8 | 120.0° | 120.0° |
| OAT | CAA | H7 | H8 | 120.0° | 119.9° |
| H4 | CAN | CAI | H5 | 1.5° | 0.0° |
| H6 | CAA | H7 | H8 | 119.9° | 120.1° |
| H13 | CAL | CAH | H14 | 1.3° | 0.0° |
| H14 | CAH | CAG | H15 | 1.0° | 0.0° |
| H15 | CAG | CAK | H16 | 1.5° | 0.0° |
| H17 | CAM | CAJ | H18 | 1.7° | 0.3° |
