2DH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAT | CAA | sing | 1.43Å | 1.45Å | |
| OAT | CAW | sing | 1.36Å | 1.35Å | |
| CAN | CAW | doub | 1.39Å | 1.39Å | Aromatic |
| CAN | CAO | sing | 1.38Å | 1.39Å | Aromatic |
| CAW | CAP | sing | 1.38Å | 1.44Å | Aromatic |
| CAO | CBB | doub | 1.39Å | 1.35Å | Aromatic |
| CAP | CBA | doub | 1.40Å | 1.37Å | Aromatic |
| CBB | CBA | sing | 1.41Å | 1.37Å | Aromatic |
| CBB | N | sing | 1.38Å | 1.34Å | Aromatic |
| CBA | CAQ | sing | 1.42Å | 1.36Å | Aromatic |
| CA | N | sing | 1.46Å | 1.48Å | |
| CA | C | sing | 1.51Å | 1.49Å | |
| N | CAZ | sing | 1.38Å | 1.35Å | Aromatic |
| C | O | doub | 1.21Å | 1.22Å | |
| C | OXT | sing | 1.34Å | 1.27Å | |
| CAQ | CAZ | doub | 1.36Å | 1.35Å | Aromatic |
| CAZ | CAV | sing | 1.47Å | 1.38Å | |
| CAV | OAC | doub | 1.22Å | 1.24Å | |
| CAV | NAS | sing | 1.35Å | 1.35Å | |
| NAS | SBE | sing | 1.66Å | 1.58Å | |
| SBE | OAD | doub | 1.42Å | 1.44Å | |
| SBE | OAE | doub | 1.42Å | 1.50Å | |
| SBE | CAY | sing | 1.76Å | 1.79Å | |
| CAY | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CAY | CAM | sing | 1.38Å | 1.40Å | Aromatic |
| CAL | CAJ | sing | 1.38Å | 1.41Å | Aromatic |
| CAM | CAK | doub | 1.38Å | 1.42Å | Aromatic |
| CAJ | CAX | doub | 1.38Å | 1.42Å | Aromatic |
| CAK | CAX | sing | 1.38Å | 1.39Å | Aromatic |
| CAX | CBD | sing | 1.51Å | 1.44Å | |
| FAG | CBD | sing | 1.40Å | 1.30Å | |
| CBD | FAI | sing | 1.40Å | 1.43Å | |
| CBD | FAH | sing | 1.40Å | 1.34Å | |
| OXT | H1 | sing | 0.97Å | 0.95Å | |
| CA | H2 | sing | 1.09Å | 1.10Å | |
| CA | H3 | sing | 1.09Å | 1.10Å | |
| CAO | H4 | sing | 1.08Å | 1.08Å | |
| CAN | 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 | |
| CAP | H9 | sing | 1.08Å | 1.08Å | |
| CAQ | H10 | sing | 1.08Å | 1.08Å | |
| NAS | H11 | sing | 0.97Å | 1.00Å | |
| CAL | H12 | sing | 1.08Å | 1.08Å | |
| CAJ | H13 | sing | 1.08Å | 1.08Å | |
| CAK | H14 | sing | 1.08Å | 1.08Å | |
| CAM | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | OAT | CAW | 111.4° | 117.0° |
| OAT | CAA | H6 | 109.5° | 109.4° |
| OAT | CAA | H7 | 109.5° | 109.4° |
| OAT | CAA | H8 | 109.5° | 109.5° |
| OAT | CAW | CAN | 115.6° | 119.8° |
| OAT | CAW | CAP | 124.4° | 119.8° |
| CAW | CAN | CAO | 119.3° | 120.5° |
| CAN | CAW | CAP | 119.9° | 120.4° |
| CAW | CAN | H5 | 120.3° | 119.7° |
| CAN | CAO | CBB | 119.4° | 120.1° |
| CAN | CAO | H4 | 120.3° | 120.0° |
| CAO | CAN | H5 | 120.3° | 119.7° |
| CAW | CAP | CBA | 117.9° | 119.7° |
| CAW | CAP | H9 | 121.1° | 120.1° |
| CAO | CBB | CBA | 122.9° | 119.6° |
| CAO | CBB | N | 128.8° | 133.1° |
| CBB | CAO | H4 | 120.3° | 120.0° |
| CAP | CBA | CBB | 120.6° | 119.8° |
| CAP | CBA | CAQ | 132.9° | 133.3° |
| CBA | CAP | H9 | 121.1° | 120.2° |
| CBA | CBB | N | 108.4° | 107.4° |
| CBB | CBA | CAQ | 106.5° | 106.9° |
| CBB | N | CA | 116.9° | 125.6° |
| CBB | N | CAZ | 108.8° | 108.8° |
| CBA | CAQ | CAZ | 109.1° | 107.7° |
| CBA | CAQ | H10 | 125.4° | 126.1° |
| N | CA | C | 120.6° | 109.5° |
| CA | N | CAZ | 134.2° | 125.6° |
| N | CA | H2 | 106.6° | 109.5° |
| N | CA | H3 | 106.6° | 109.5° |
| CA | C | O | 111.2° | 120.0° |
| CA | C | OXT | 120.3° | 120.0° |
| C | CA | H2 | 106.6° | 109.5° |
| C | CA | H3 | 106.6° | 109.5° |
| N | CAZ | CAQ | 107.2° | 109.2° |
| N | CAZ | CAV | 122.0° | 125.4° |
| O | C | OXT | 127.9° | 120.0° |
| C | OXT | H1 | 109.5° | 117.0° |
| CAQ | CAZ | CAV | 130.7° | 125.4° |
| CAZ | CAQ | H10 | 125.5° | 126.2° |
| CAZ | CAV | OAC | 120.4° | 120.0° |
| CAZ | CAV | NAS | 118.3° | 120.0° |
| OAC | CAV | NAS | 121.2° | 120.0° |
| CAV | NAS | SBE | 118.6° | 120.0° |
| CAV | NAS | H11 | 120.7° | 120.0° |
| NAS | SBE | OAD | 123.1° | 106.4° |
| NAS | SBE | OAE | 115.6° | 106.4° |
| NAS | SBE | CAY | 101.5° | 107.3° |
| SBE | NAS | H11 | 120.7° | 120.0° |
| OAD | SBE | OAE | 114.5° | 123.1° |
| OAD | SBE | CAY | 88.4° | 106.4° |
| OAE | SBE | CAY | 106.5° | 106.4° |
| SBE | CAY | CAL | 123.6° | 120.0° |
| SBE | CAY | CAM | 117.6° | 120.0° |
| CAL | CAY | CAM | 118.7° | 120.0° |
| CAY | CAL | CAJ | 118.1° | 120.0° |
| CAY | CAL | H12 | 120.9° | 120.0° |
| CAY | CAM | CAK | 123.0° | 120.0° |
| CAY | CAM | H15 | 118.5° | 120.0° |
| CAL | CAJ | CAX | 124.0° | 120.0° |
| CAJ | CAL | H12 | 121.0° | 120.0° |
| CAL | CAJ | H13 | 118.0° | 120.0° |
| CAM | CAK | CAX | 119.3° | 120.0° |
| CAM | CAK | H14 | 120.3° | 120.0° |
| CAK | CAM | H15 | 118.5° | 120.0° |
| CAJ | CAX | CAK | 117.0° | 120.0° |
| CAJ | CAX | CBD | 119.5° | 120.0° |
| CAX | CAJ | H13 | 118.0° | 120.0° |
| CAK | CAX | CBD | 123.5° | 120.0° |
| CAX | CAK | H14 | 120.3° | 120.0° |
| CAX | CBD | FAG | 117.1° | 109.5° |
| CAX | CBD | FAI | 104.7° | 109.5° |
| CAX | CBD | FAH | 113.6° | 109.5° |
| FAG | CBD | FAI | 108.7° | 109.4° |
| FAG | CBD | FAH | 108.7° | 109.4° |
| FAI | CBD | FAH | 102.9° | 109.4° |
| H2 | CA | H3 | 109.5° | 109.5° |
| H6 | CAA | H7 | 109.5° | 109.5° |
| H6 | CAA | H8 | 109.5° | 109.5° |
| H7 | CAA | H8 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | OAT | CAW | CAN | 160.7° | 0.0° |
| CAA | OAT | CAW | CAP | 16.5° | 180.0° |
| OAT | CAA | H6 | H7 | 120.0° | 119.9° |
| OAT | CAA | H6 | H8 | 120.0° | 120.0° |
| OAT | CAA | H7 | H8 | 120.0° | 120.0° |
| OAT | CAW | CAN | CAP | 177.3° | 180.0° |
| OAT | CAW | CAN | CAO | 180.0° | 180.0° |
| OAT | CAW | CAP | CBA | 178.9° | 179.9° |
| OAT | CAW | CAN | H5 | 0.0° | 0.1° |
| CAW | OAT | CAA | H6 | 180.0° | 60.0° |
| CAW | OAT | CAA | H7 | 60.0° | 180.0° |
| CAW | OAT | CAA | H8 | 60.0° | 60.0° |
| OAT | CAW | CAP | H9 | 1.1° | 0.0° |
| CAW | CAN | CAO | H5 | 180.0° | 180.0° |
| CAW | CAN | CAO | CBB | 2.9° | 0.0° |
| CAN | CAW | CAP | CBA | 1.9° | 0.1° |
| CAW | CAN | CAO | H4 | 177.1° | 180.0° |
| CAN | CAW | CAP | H9 | 178.1° | 180.0° |
| CAO | CAN | CAW | CAP | 2.7° | 0.0° |
| CAN | CAO | CBB | H4 | 180.0° | 180.0° |
| CAN | CAO | CBB | CBA | 2.4° | 0.0° |
| CAN | CAO | CBB | N | 178.9° | 180.0° |
| CAW | CAP | CBA | H9 | 180.0° | 179.9° |
| CAW | CAP | CBA | CBB | 1.3° | 0.1° |
| CAW | CAP | CBA | CAQ | 179.0° | 179.9° |
| CAP | CAW | CAN | H5 | 177.3° | 180.0° |
| CAO | CBB | CBA | CAP | 1.6° | 0.0° |
| CAO | CBB | CBA | N | 179.0° | 180.0° |
| CAO | CBB | CBA | CAQ | 178.7° | 180.0° |
| CAO | CBB | N | CA | 3.7° | 0.0° |
| CAO | CBB | N | CAZ | 179.6° | 179.8° |
| CBB | CAO | CAN | H5 | 177.1° | 180.0° |
| CAP | CBA | CBB | CAQ | 179.8° | 180.0° |
| CAP | CBA | CBB | N | 179.4° | 180.0° |
| CAP | CBA | CAQ | CAZ | 178.5° | 179.7° |
| CAP | CBA | CAQ | H10 | 1.4° | 0.0° |
| CBA | CBB | N | CA | 177.4° | 180.0° |
| CBA | CBB | N | CAZ | 0.6° | 0.2° |
| CBB | CBA | CAQ | CAZ | 1.2° | 0.3° |
| CBA | CBB | CAO | H4 | 177.6° | 180.0° |
| CBB | CBA | CAP | H9 | 178.7° | 180.0° |
| CBB | CBA | CAQ | H10 | 178.8° | 180.0° |
| N | CBB | CBA | CAQ | 0.3° | 0.0° |
| CBB | N | CA | CAZ | 175.7° | 179.7° |
| CBB | N | CA | C | 128.0° | 94.8° |
| CBB | N | CAZ | CAQ | 1.4° | 0.4° |
| CBB | N | CAZ | CAV | 179.2° | 179.8° |
| CBB | N | CA | H2 | 110.5° | 145.2° |
| CBB | N | CA | H3 | 6.4° | 25.2° |
| N | CBB | CAO | H4 | 1.1° | 0.1° |
| CBA | CAQ | CAZ | N | 1.6° | 0.4° |
| CBA | CAQ | CAZ | H10 | 180.0° | 179.8° |
| CBA | CAQ | CAZ | CAV | 179.2° | 179.8° |
| CAQ | CBA | CAP | H9 | 1.0° | 0.0° |
| N | CA | C | H2 | 121.6° | 120.0° |
| N | CA | C | H3 | 121.6° | 120.0° |
| N | CA | C | O | 162.2° | 0.1° |
| N | CA | C | OXT | 26.1° | 179.7° |
| CA | N | CAZ | CAQ | 177.3° | 179.8° |
| CA | N | CAZ | CAV | 4.8° | 0.0° |
| N | CA | H2 | H3 | 115.0° | 120.0° |
| C | CA | N | CAZ | 56.3° | 84.9° |
| CA | C | O | OXT | 171.0° | 179.8° |
| CA | C | OXT | H1 | 170.3° | 179.7° |
| C | CA | H2 | H3 | 114.9° | 120.0° |
| N | CAZ | CAQ | CAV | 177.6° | 179.8° |
| N | CAZ | CAV | OAC | 35.5° | 4.8° |
| N | CAZ | CAV | NAS | 141.7° | 175.1° |
| CAZ | N | CA | H2 | 65.2° | 35.1° |
| CAZ | N | CA | H3 | 177.9° | 155.1° |
| N | CAZ | CAQ | H10 | 178.4° | 179.8° |
| O | C | OXT | H1 | 0.0° | 0.1° |
| O | C | CA | H2 | 40.6° | 120.0° |
| O | C | CA | H3 | 76.3° | 120.0° |
| OXT | C | CA | H2 | 147.6° | 60.3° |
| OXT | C | CA | H3 | 95.5° | 59.7° |
| CAQ | CAZ | CAV | OAC | 147.2° | 175.0° |
| CAQ | CAZ | CAV | NAS | 35.6° | 5.1° |
| CAZ | CAV | OAC | NAS | 177.2° | 179.9° |
| CAZ | CAV | NAS | SBE | 169.7° | 174.9° |
| CAV | CAZ | CAQ | H10 | 0.9° | 0.0° |
| CAZ | CAV | NAS | H11 | 10.3° | 5.0° |
| OAC | CAV | NAS | SBE | 7.5° | 5.2° |
| OAC | CAV | NAS | H11 | 172.5° | 175.0° |
| CAV | NAS | SBE | H11 | 180.0° | 179.9° |
| CAV | NAS | SBE | OAD | 11.2° | 178.5° |
| CAV | NAS | SBE | OAE | 160.8° | 48.6° |
| CAV | NAS | SBE | CAY | 84.4° | 64.9° |
| NAS | SBE | OAD | OAE | 149.8° | 123.0° |
| NAS | SBE | OAD | CAY | 102.7° | 114.2° |
| NAS | SBE | OAE | CAY | 111.9° | 114.1° |
| NAS | SBE | CAY | CAL | 57.0° | 90.0° |
| NAS | SBE | CAY | CAM | 126.4° | 90.2° |
| OAD | SBE | OAE | CAY | 95.9° | 122.9° |
| OAD | SBE | CAY | CAL | 179.4° | 23.6° |
| OAD | SBE | CAY | CAM | 2.9° | 156.2° |
| OAD | SBE | NAS | H11 | 168.8° | 1.4° |
| OAE | SBE | CAY | CAL | 64.4° | 156.5° |
| OAE | SBE | CAY | CAM | 112.2° | 23.3° |
| OAE | SBE | NAS | H11 | 19.3° | 131.5° |
| SBE | CAY | CAL | CAM | 176.5° | 179.8° |
| SBE | CAY | CAL | CAJ | 175.8° | 180.0° |
| SBE | CAY | CAM | CAK | 176.5° | 179.8° |
| CAY | SBE | NAS | H11 | 95.6° | 114.9° |
| SBE | CAY | CAL | H12 | 4.2° | 0.0° |
| SBE | CAY | CAM | H15 | 3.5° | 0.1° |
| CAY | CAL | CAJ | H12 | 180.0° | 180.0° |
| CAL | CAY | CAM | CAK | 0.3° | 0.4° |
| CAY | CAL | CAJ | CAX | 0.8° | 0.1° |
| CAY | CAL | CAJ | H13 | 179.3° | 180.0° |
| CAL | CAY | CAM | H15 | 179.8° | 179.7° |
| CAM | CAY | CAL | CAJ | 0.7° | 0.2° |
| CAY | CAM | CAK | H15 | 180.0° | 179.9° |
| CAY | CAM | CAK | CAX | 0.3° | 0.4° |
| CAM | CAY | CAL | H12 | 179.3° | 179.7° |
| CAY | CAM | CAK | H14 | 179.8° | 179.8° |
| CAL | CAJ | CAX | H13 | 180.0° | 179.9° |
| CAL | CAJ | CAX | CAK | 0.2° | 0.1° |
| CAL | CAJ | CAX | CBD | 176.8° | 180.0° |
| CAM | CAK | CAX | CAJ | 0.3° | 0.1° |
| CAM | CAK | CAX | H14 | 180.0° | 179.8° |
| CAM | CAK | CAX | CBD | 176.1° | 179.8° |
| CAJ | CAX | CAK | CBD | 176.4° | 179.9° |
| CAJ | CAX | CBD | FAG | 83.6° | 150.1° |
| CAJ | CAX | CBD | FAI | 36.8° | 89.9° |
| CAJ | CAX | CBD | FAH | 148.4° | 30.1° |
| CAX | CAJ | CAL | H12 | 179.2° | 180.0° |
| CAJ | CAX | CAK | H14 | 179.8° | 179.9° |
| CAK | CAX | CBD | FAG | 100.1° | 30.0° |
| CAK | CAX | CBD | FAI | 139.5° | 90.0° |
| CAK | CAX | CBD | FAH | 27.9° | 150.0° |
| CAK | CAX | CAJ | H13 | 179.8° | 180.0° |
| CAX | CAK | CAM | H15 | 179.7° | 179.7° |
| CAX | CBD | FAG | FAI | 118.3° | 120.0° |
| CAX | CBD | FAG | FAH | 130.4° | 120.0° |
| CAX | CBD | FAI | FAH | 119.0° | 120.1° |
| CBD | CAX | CAJ | H13 | 3.3° | 0.1° |
| CBD | CAX | CAK | H14 | 3.9° | 0.0° |
| FAG | CBD | FAI | FAH | 115.1° | 119.9° |
| H4 | CAO | CAN | H5 | 2.9° | 0.0° |
| H6 | CAA | H7 | H8 | 120.0° | 120.1° |
| H12 | CAL | CAJ | H13 | 0.7° | 0.1° |
| H14 | CAK | CAM | H15 | 0.3° | 0.1° |
