2DV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAU | CAA | sing | 1.43Å | 1.43Å | |
| OAU | CAY | sing | 1.36Å | 1.37Å | |
| CAN | CAY | doub | 1.39Å | 1.39Å | Aromatic |
| CAN | CAO | sing | 1.38Å | 1.39Å | Aromatic |
| CAY | CAP | sing | 1.38Å | 1.41Å | Aromatic |
| CAO | CBC | doub | 1.39Å | 1.34Å | Aromatic |
| CAP | CBB | doub | 1.40Å | 1.36Å | Aromatic |
| CBC | CBB | sing | 1.41Å | 1.35Å | Aromatic |
| CBC | N | sing | 1.38Å | 1.35Å | Aromatic |
| CBB | CAQ | sing | 1.42Å | 1.36Å | Aromatic |
| N | CA | sing | 1.46Å | 1.47Å | |
| N | CBA | sing | 1.38Å | 1.35Å | Aromatic |
| CA | C | sing | 1.51Å | 1.53Å | |
| CAQ | CBA | doub | 1.36Å | 1.34Å | Aromatic |
| C | O | doub | 1.21Å | 1.26Å | |
| C | OXT | sing | 1.34Å | 1.26Å | |
| CBA | CAW | sing | 1.47Å | 1.36Å | |
| CAW | OAC | doub | 1.22Å | 1.25Å | |
| CAW | NAT | sing | 1.35Å | 1.38Å | |
| NAT | SBF | sing | 1.66Å | 1.73Å | |
| SBF | OAD | doub | 1.42Å | 1.51Å | |
| SBF | OAE | doub | 1.42Å | 1.54Å | |
| SBF | CAS | sing | 1.81Å | 1.84Å | |
| CAS | CAX | sing | 1.51Å | 1.43Å | |
| CAX | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CAX | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| CAK | CAM | sing | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CAM | CAZ | doub | 1.38Å | 1.40Å | Aromatic |
| CAL | CAZ | sing | 1.38Å | 1.38Å | Aromatic |
| CAZ | CBE | sing | 1.51Å | 1.43Å | |
| CBE | FAG | sing | 1.40Å | 1.30Å | |
| CBE | FAH | sing | 1.40Å | 1.55Å | |
| CBE | FAI | sing | 1.40Å | 1.30Å | |
| 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 | |
| NAT | H11 | sing | 0.97Å | 1.00Å | |
| CAS | H12 | sing | 1.09Å | 1.10Å | |
| CAS | H13 | sing | 1.09Å | 1.10Å | |
| CAJ | H14 | sing | 1.08Å | 1.08Å | |
| CAL | H15 | sing | 1.08Å | 1.08Å | |
| CAM | H16 | sing | 1.08Å | 1.08Å | |
| CAK | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | OAU | CAY | 116.9° | 117.0° |
| OAU | CAA | H6 | 109.5° | 109.5° |
| OAU | CAA | H7 | 109.4° | 109.5° |
| OAU | CAA | H8 | 109.5° | 109.5° |
| OAU | CAY | CAN | 117.4° | 119.8° |
| OAU | CAY | CAP | 123.7° | 119.8° |
| CAY | CAN | CAO | 118.9° | 120.6° |
| CAN | CAY | CAP | 118.8° | 120.4° |
| CAY | CAN | H5 | 120.5° | 119.7° |
| CAN | CAO | CBC | 120.7° | 120.0° |
| CAN | CAO | H4 | 119.6° | 120.0° |
| CAO | CAN | H5 | 120.6° | 119.7° |
| CAY | CAP | CBB | 119.4° | 119.6° |
| CAY | CAP | H9 | 120.3° | 120.2° |
| CAO | CBC | CBB | 121.2° | 119.6° |
| CAO | CBC | N | 130.6° | 133.1° |
| CBC | CAO | H4 | 119.6° | 120.0° |
| CAP | CBB | CBC | 120.9° | 119.7° |
| CAP | CBB | CAQ | 131.8° | 133.3° |
| CBB | CAP | H9 | 120.3° | 120.1° |
| CBB | CBC | N | 108.2° | 107.3° |
| CBC | CBB | CAQ | 107.3° | 107.0° |
| CBC | N | CA | 126.6° | 125.6° |
| CBC | N | CBA | 108.0° | 108.8° |
| CBB | CAQ | CBA | 108.3° | 107.8° |
| CBB | CAQ | H10 | 125.8° | 126.1° |
| CA | N | CBA | 125.4° | 125.6° |
| N | CA | C | 110.1° | 109.5° |
| N | CA | H2 | 109.3° | 109.5° |
| N | CA | H3 | 109.3° | 109.5° |
| N | CBA | CAQ | 108.2° | 109.2° |
| N | CBA | CAW | 125.9° | 125.4° |
| CA | C | O | 116.2° | 120.0° |
| CA | C | OXT | 118.8° | 120.0° |
| C | CA | H2 | 109.3° | 109.4° |
| C | CA | H3 | 109.3° | 109.5° |
| CAQ | CBA | CAW | 125.9° | 125.4° |
| CBA | CAQ | H10 | 125.9° | 126.1° |
| O | C | OXT | 124.9° | 120.0° |
| C | OXT | H1 | 109.5° | 117.1° |
| CBA | CAW | OAC | 121.9° | 120.0° |
| CBA | CAW | NAT | 112.8° | 120.0° |
| OAC | CAW | NAT | 125.2° | 120.0° |
| CAW | NAT | SBF | 120.2° | 120.0° |
| CAW | NAT | H11 | 119.9° | 120.0° |
| NAT | SBF | OAD | 108.2° | 104.3° |
| NAT | SBF | OAE | 109.0° | 104.3° |
| NAT | SBF | CAS | 110.4° | 104.4° |
| SBF | NAT | H11 | 119.9° | 120.0° |
| OAD | SBF | OAE | 113.9° | 121.1° |
| OAD | SBF | CAS | 105.0° | 110.5° |
| OAE | SBF | CAS | 110.3° | 110.5° |
| SBF | CAS | CAX | 109.9° | 109.5° |
| SBF | CAS | H12 | 109.4° | 109.5° |
| SBF | CAS | H13 | 109.4° | 109.4° |
| CAS | CAX | CAK | 122.2° | 120.0° |
| CAS | CAX | CAJ | 119.3° | 120.0° |
| CAX | CAS | H12 | 109.4° | 109.5° |
| CAX | CAS | H13 | 109.4° | 109.4° |
| CAK | CAX | CAJ | 118.4° | 120.0° |
| CAX | CAK | CAM | 119.4° | 120.0° |
| CAX | CAK | H17 | 120.3° | 119.9° |
| CAX | CAJ | CAL | 122.0° | 120.0° |
| CAX | CAJ | H14 | 119.0° | 120.0° |
| CAK | CAM | CAZ | 121.7° | 120.0° |
| CAK | CAM | H16 | 119.1° | 119.9° |
| CAM | CAK | H17 | 120.3° | 120.1° |
| CAJ | CAL | CAZ | 120.3° | 120.0° |
| CAL | CAJ | H14 | 119.0° | 120.0° |
| CAJ | CAL | H15 | 119.8° | 120.0° |
| CAM | CAZ | CAL | 118.0° | 120.0° |
| CAM | CAZ | CBE | 122.5° | 120.0° |
| CAZ | CAM | H16 | 119.1° | 120.0° |
| CAL | CAZ | CBE | 119.5° | 120.0° |
| CAZ | CAL | H15 | 119.8° | 119.9° |
| CAZ | CBE | FAG | 109.3° | 109.5° |
| CAZ | CBE | FAH | 112.3° | 109.4° |
| CAZ | CBE | FAI | 109.3° | 109.5° |
| FAG | CBE | FAH | 109.7° | 109.5° |
| FAG | CBE | FAI | 106.1° | 109.5° |
| FAH | CBE | FAI | 109.9° | 109.4° |
| H2 | CA | H3 | 109.5° | 109.4° |
| H6 | CAA | H7 | 109.5° | 109.5° |
| H6 | CAA | H8 | 109.5° | 109.5° |
| H7 | CAA | H8 | 109.5° | 109.4° |
| H12 | CAS | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | OAU | CAY | CAN | 157.6° | 0.0° |
| CAA | OAU | CAY | CAP | 23.1° | 180.0° |
| OAU | CAA | H6 | H7 | 120.0° | 120.0° |
| OAU | CAA | H6 | H8 | 120.0° | 120.0° |
| OAU | CAA | H7 | H8 | 119.9° | 120.0° |
| OAU | CAY | CAN | CAP | 179.3° | 180.0° |
| OAU | CAY | CAN | CAO | 179.7° | 180.0° |
| OAU | CAY | CAP | CBB | 179.0° | 180.0° |
| OAU | CAY | CAN | H5 | 0.3° | 0.0° |
| CAY | OAU | CAA | H6 | 180.0° | 60.0° |
| CAY | OAU | CAA | H7 | 60.0° | 60.0° |
| CAY | OAU | CAA | H8 | 60.0° | 180.0° |
| OAU | CAY | CAP | H9 | 1.1° | 0.0° |
| CAY | CAN | CAO | H5 | 180.0° | 180.0° |
| CAY | CAN | CAO | CBC | 0.3° | 0.0° |
| CAN | CAY | CAP | CBB | 1.8° | 0.0° |
| CAY | CAN | CAO | H4 | 179.7° | 180.0° |
| CAN | CAY | CAP | H9 | 178.2° | 180.0° |
| CAO | CAN | CAY | CAP | 1.0° | 0.0° |
| CAN | CAO | CBC | H4 | 180.0° | 180.0° |
| CAN | CAO | CBC | CBB | 0.2° | 0.0° |
| CAN | CAO | CBC | N | 179.7° | 179.9° |
| CAY | CAP | CBB | H9 | 180.0° | 180.0° |
| CAY | CAP | CBB | CBC | 1.8° | 0.0° |
| CAY | CAP | CBB | CAQ | 179.9° | 179.9° |
| CAP | CAY | CAN | H5 | 179.0° | 180.0° |
| CAO | CBC | CBB | CAP | 1.0° | 0.0° |
| CAO | CBC | CBB | N | 179.6° | 179.9° |
| CAO | CBC | CBB | CAQ | 179.6° | 179.9° |
| CAO | CBC | N | CA | 1.4° | 0.1° |
| CAO | CBC | N | CBA | 179.8° | 179.8° |
| CBC | CAO | CAN | H5 | 179.8° | 180.0° |
| CAP | CBB | CBC | CAQ | 178.6° | 180.0° |
| CAP | CBB | CBC | N | 179.4° | 179.9° |
| CAP | CBB | CAQ | CBA | 179.5° | 179.8° |
| CAP | CBB | CAQ | H10 | 0.5° | 0.0° |
| CBB | CBC | N | CA | 178.1° | 180.0° |
| CBB | CBC | N | CBA | 0.2° | 0.3° |
| CBC | CBB | CAQ | CBA | 1.1° | 0.3° |
| CBB | CBC | CAO | H4 | 179.7° | 180.0° |
| CBC | CBB | CAP | H9 | 178.2° | 180.0° |
| CBC | CBB | CAQ | H10 | 178.9° | 180.0° |
| N | CBC | CBB | CAQ | 0.8° | 0.0° |
| CBC | N | CA | CBA | 178.1° | 179.6° |
| CBC | N | CA | C | 111.0° | 94.9° |
| CBC | N | CBA | CAQ | 0.5° | 0.5° |
| CBC | N | CBA | CAW | 178.5° | 179.7° |
| CBC | N | CA | H2 | 9.1° | 145.2° |
| CBC | N | CA | H3 | 128.9° | 25.2° |
| N | CBC | CAO | H4 | 0.2° | 0.1° |
| CBB | CAQ | CBA | N | 1.0° | 0.5° |
| CBB | CAQ | CBA | H10 | 180.0° | 179.7° |
| CBB | CAQ | CBA | CAW | 178.0° | 179.7° |
| CAQ | CBB | CAP | H9 | 0.1° | 0.1° |
| N | CA | C | H2 | 120.1° | 120.0° |
| N | CA | C | H3 | 120.1° | 120.0° |
| CA | N | CBA | CAQ | 178.9° | 179.9° |
| N | CA | C | O | 176.6° | 0.0° |
| N | CA | C | OXT | 1.1° | 179.7° |
| CA | N | CBA | CAW | 0.1° | 0.0° |
| N | CA | H2 | H3 | 119.7° | 120.0° |
| CBA | N | CA | C | 67.1° | 84.8° |
| N | CBA | CAQ | CAW | 179.0° | 179.8° |
| N | CBA | CAW | OAC | 51.1° | 4.9° |
| N | CBA | CAW | NAT | 126.2° | 175.2° |
| CBA | N | CA | H2 | 172.8° | 35.2° |
| CBA | N | CA | H3 | 53.0° | 155.2° |
| N | CBA | CAQ | H10 | 179.0° | 179.8° |
| CA | C | O | OXT | 177.6° | 179.7° |
| CA | C | OXT | H1 | 177.5° | 179.7° |
| C | CA | H2 | H3 | 119.7° | 120.0° |
| CAQ | CBA | CAW | OAC | 130.1° | 174.9° |
| CAQ | CBA | CAW | NAT | 52.7° | 5.0° |
| O | C | OXT | H1 | 0.0° | 0.0° |
| O | C | CA | H2 | 63.3° | 120.0° |
| O | C | CA | H3 | 56.6° | 120.0° |
| OXT | C | CA | H2 | 119.0° | 60.3° |
| OXT | C | CA | H3 | 121.2° | 59.7° |
| CBA | CAW | OAC | NAT | 176.9° | 180.0° |
| CBA | CAW | NAT | SBF | 178.8° | 175.0° |
| CAW | CBA | CAQ | H10 | 2.0° | 0.0° |
| CBA | CAW | NAT | H11 | 1.1° | 5.1° |
| OAC | CAW | NAT | SBF | 1.7° | 5.0° |
| OAC | CAW | NAT | H11 | 178.3° | 174.9° |
| CAW | NAT | SBF | H11 | 180.0° | 179.9° |
| CAW | NAT | SBF | OAD | 101.0° | 178.9° |
| CAW | NAT | SBF | OAE | 23.3° | 51.0° |
| CAW | NAT | SBF | CAS | 144.6° | 65.0° |
| NAT | SBF | OAD | OAE | 121.4° | 116.8° |
| NAT | SBF | OAD | CAS | 117.8° | 111.7° |
| NAT | SBF | OAE | CAS | 121.4° | 111.7° |
| NAT | SBF | CAS | CAX | 176.6° | 180.0° |
| NAT | SBF | CAS | H12 | 56.5° | 60.0° |
| NAT | SBF | CAS | H13 | 63.4° | 60.0° |
| OAD | SBF | OAE | CAS | 117.7° | 131.5° |
| OAD | SBF | CAS | CAX | 67.1° | 68.4° |
| OAD | SBF | NAT | H11 | 78.9° | 1.0° |
| OAD | SBF | CAS | H12 | 172.9° | 171.6° |
| OAD | SBF | CAS | H13 | 53.0° | 51.6° |
| OAE | SBF | CAS | CAX | 56.0° | 68.4° |
| OAE | SBF | NAT | H11 | 156.7° | 128.9° |
| OAE | SBF | CAS | H12 | 64.0° | 51.6° |
| OAE | SBF | CAS | H13 | 176.1° | 171.6° |
| SBF | CAS | CAX | H12 | 120.1° | 120.0° |
| SBF | CAS | CAX | H13 | 120.1° | 120.0° |
| SBF | CAS | CAX | CAK | 73.9° | 90.0° |
| SBF | CAS | CAX | CAJ | 105.4° | 89.7° |
| CAS | SBF | NAT | H11 | 35.4° | 115.0° |
| SBF | CAS | H12 | H13 | 119.9° | 120.0° |
| CAS | CAX | CAK | CAJ | 179.3° | 179.6° |
| CAS | CAX | CAK | CAM | 180.0° | 179.8° |
| CAS | CAX | CAJ | CAL | 179.5° | 180.0° |
| CAX | CAS | H12 | H13 | 119.8° | 120.0° |
| CAS | CAX | CAJ | H14 | 0.5° | 0.1° |
| CAS | CAX | CAK | H17 | 0.0° | 0.1° |
| CAX | CAK | CAM | H17 | 180.0° | 179.7° |
| CAK | CAX | CAJ | CAL | 1.1° | 0.3° |
| CAX | CAK | CAM | CAZ | 0.6° | 0.4° |
| CAK | CAX | CAS | H12 | 166.0° | 30.0° |
| CAK | CAX | CAS | H13 | 46.2° | 150.1° |
| CAK | CAX | CAJ | H14 | 178.9° | 179.7° |
| CAX | CAK | CAM | H16 | 179.4° | 179.7° |
| CAJ | CAX | CAK | CAM | 0.8° | 0.5° |
| CAX | CAJ | CAL | H14 | 180.0° | 179.9° |
| CAX | CAJ | CAL | CAZ | 1.4° | 0.0° |
| CAJ | CAX | CAS | H12 | 14.7° | 150.3° |
| CAJ | CAX | CAS | H13 | 134.5° | 30.3° |
| CAX | CAJ | CAL | H15 | 178.6° | 179.9° |
| CAJ | CAX | CAK | H17 | 179.3° | 179.7° |
| CAK | CAM | CAZ | H16 | 180.0° | 179.8° |
| CAK | CAM | CAZ | CAL | 0.9° | 0.1° |
| CAK | CAM | CAZ | CBE | 179.4° | 179.8° |
| CAJ | CAL | CAZ | CAM | 1.2° | 0.0° |
| CAJ | CAL | CAZ | H15 | 180.0° | 180.0° |
| CAJ | CAL | CAZ | CBE | 179.8° | 180.0° |
| CAM | CAZ | CAL | CBE | 178.5° | 180.0° |
| CAM | CAZ | CBE | FAG | 54.4° | 89.9° |
| CAM | CAZ | CBE | FAH | 176.5° | 30.1° |
| CAM | CAZ | CBE | FAI | 61.3° | 150.0° |
| CAM | CAZ | CAL | H15 | 178.8° | 180.0° |
| CAZ | CAM | CAK | H17 | 179.4° | 179.8° |
| CAL | CAZ | CBE | FAG | 127.1° | 90.0° |
| CAL | CAZ | CBE | FAH | 5.1° | 150.0° |
| CAL | CAZ | CBE | FAI | 117.2° | 30.0° |
| CAZ | CAL | CAJ | H14 | 178.6° | 180.0° |
| CAL | CAZ | CAM | H16 | 179.1° | 180.0° |
| CAZ | CBE | FAG | FAH | 123.6° | 120.0° |
| CAZ | CBE | FAG | FAI | 117.8° | 120.0° |
| CAZ | CBE | FAH | FAI | 121.9° | 120.0° |
| CBE | CAZ | CAL | H15 | 0.3° | 0.0° |
| CBE | CAZ | CAM | H16 | 0.6° | 0.0° |
| FAG | CBE | FAH | FAI | 116.2° | 120.0° |
| H4 | CAO | CAN | H5 | 0.3° | 0.0° |
| H6 | CAA | H7 | H8 | 120.0° | 120.0° |
| H14 | CAJ | CAL | H15 | 1.4° | 0.0° |
| H16 | CAM | CAK | H17 | 0.6° | 0.0° |
