2DU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAS | CAA | sing | 1.43Å | 1.34Å | |
| OAS | CAW | sing | 1.36Å | 1.33Å | |
| CAL | CAW | doub | 1.39Å | 1.38Å | Aromatic |
| CAL | CAM | sing | 1.38Å | 1.37Å | Aromatic |
| CAW | CAN | sing | 1.38Å | 1.41Å | Aromatic |
| CAM | CAZ | doub | 1.39Å | 1.33Å | Aromatic |
| CAN | CAY | doub | 1.40Å | 1.35Å | Aromatic |
| CAZ | CAY | sing | 1.41Å | 1.33Å | Aromatic |
| CAZ | N | sing | 1.38Å | 1.34Å | Aromatic |
| CAY | CAO | sing | 1.42Å | 1.34Å | Aromatic |
| CA | N | sing | 1.47Å | 1.41Å | |
| CA | C | sing | 1.51Å | 1.49Å | |
| N | CAX | sing | 1.38Å | 1.32Å | Aromatic |
| C | O | doub | 1.21Å | 1.21Å | |
| C | OXT | sing | 1.34Å | 1.22Å | |
| CAO | CAX | doub | 1.36Å | 1.34Å | Aromatic |
| CAX | CAU | sing | 1.47Å | 1.36Å | |
| CAU | OAC | doub | 1.22Å | 1.18Å | |
| CAU | NAR | sing | 1.35Å | 1.31Å | |
| NAR | SBB | sing | 1.66Å | 1.70Å | |
| SBB | OAD | doub | 1.42Å | 1.43Å | |
| SBB | OAE | doub | 1.42Å | 1.41Å | |
| SBB | CAQ | sing | 1.81Å | 1.82Å | |
| CAQ | CAV | sing | 1.51Å | 1.39Å | |
| CAV | CAJ | doub | 1.38Å | 1.37Å | Aromatic |
| CAV | CAK | sing | 1.38Å | 1.35Å | Aromatic |
| CAJ | CAH | sing | 1.38Å | 1.37Å | Aromatic |
| CAK | CAI | doub | 1.38Å | 1.37Å | Aromatic |
| CAH | CAG | doub | 1.38Å | 1.35Å | Aromatic |
| CAI | CAG | sing | 1.38Å | 1.37Å | Aromatic |
| OXT | H1 | sing | 0.97Å | 0.95Å | |
| CA | H2 | sing | 1.09Å | 1.10Å | |
| CA | H3 | sing | 1.09Å | 1.10Å | |
| CAM | H4 | sing | 1.08Å | 1.08Å | |
| CAL | 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 | |
| CAN | H9 | sing | 1.08Å | 1.08Å | |
| CAO | H10 | sing | 1.08Å | 1.08Å | |
| NAR | H11 | sing | 0.97Å | 1.00Å | |
| CAQ | H12 | sing | 1.09Å | 1.10Å | |
| CAQ | H13 | sing | 1.09Å | 1.10Å | |
| CAJ | H14 | sing | 1.08Å | 1.08Å | |
| CAH | H15 | sing | 1.08Å | 1.08Å | |
| CAG | H16 | sing | 1.08Å | 1.08Å | |
| CAI | H17 | sing | 1.08Å | 1.08Å | |
| CAK | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | OAS | CAW | 119.5° | 117.0° |
| OAS | CAA | H6 | 109.5° | 109.5° |
| OAS | CAA | H7 | 109.5° | 109.5° |
| OAS | CAA | H8 | 109.4° | 109.5° |
| OAS | CAW | CAL | 119.6° | 119.8° |
| OAS | CAW | CAN | 125.7° | 119.8° |
| CAW | CAL | CAM | 121.0° | 120.6° |
| CAL | CAW | CAN | 114.7° | 120.4° |
| CAW | CAL | H5 | 119.5° | 119.7° |
| CAL | CAM | CAZ | 122.0° | 120.0° |
| CAL | CAM | H4 | 119.0° | 120.0° |
| CAM | CAL | H5 | 119.5° | 119.7° |
| CAW | CAN | CAY | 122.2° | 119.7° |
| CAW | CAN | H9 | 118.9° | 120.2° |
| CAM | CAZ | CAY | 119.1° | 119.6° |
| CAM | CAZ | N | 131.3° | 133.0° |
| CAZ | CAM | H4 | 119.0° | 120.0° |
| CAN | CAY | CAZ | 121.0° | 119.7° |
| CAN | CAY | CAO | 133.6° | 133.3° |
| CAY | CAN | H9 | 118.9° | 120.2° |
| CAY | CAZ | N | 109.6° | 107.4° |
| CAZ | CAY | CAO | 105.3° | 107.0° |
| CAZ | N | CA | 119.5° | 125.6° |
| CAZ | N | CAX | 108.2° | 108.8° |
| CAY | CAO | CAX | 109.9° | 107.8° |
| CAY | CAO | H10 | 125.1° | 126.1° |
| N | CA | C | 126.3° | 109.5° |
| CA | N | CAX | 131.9° | 125.6° |
| N | CA | H2 | 105.1° | 109.4° |
| N | CA | H3 | 105.1° | 109.5° |
| CA | C | O | 114.3° | 120.0° |
| CA | C | OXT | 119.9° | 120.0° |
| C | CA | H2 | 105.1° | 109.4° |
| C | CA | H3 | 105.1° | 109.5° |
| N | CAX | CAO | 106.8° | 109.1° |
| N | CAX | CAU | 125.9° | 125.5° |
| O | C | OXT | 125.4° | 120.1° |
| C | OXT | H1 | 109.5° | 117.0° |
| CAO | CAX | CAU | 127.2° | 125.5° |
| CAX | CAO | H10 | 125.0° | 126.1° |
| CAX | CAU | OAC | 121.3° | 120.0° |
| CAX | CAU | NAR | 118.3° | 120.0° |
| OAC | CAU | NAR | 120.2° | 120.0° |
| CAU | NAR | SBB | 124.7° | 120.0° |
| CAU | NAR | H11 | 117.6° | 120.0° |
| NAR | SBB | OAD | 108.7° | 104.2° |
| NAR | SBB | OAE | 109.9° | 104.3° |
| NAR | SBB | CAQ | 106.7° | 104.5° |
| SBB | NAR | H11 | 117.6° | 120.0° |
| OAD | SBB | OAE | 113.0° | 121.0° |
| OAD | SBB | CAQ | 107.4° | 110.5° |
| OAE | SBB | CAQ | 111.0° | 110.6° |
| SBB | CAQ | CAV | 114.5° | 109.5° |
| SBB | CAQ | H12 | 108.2° | 109.5° |
| SBB | CAQ | H13 | 108.2° | 109.4° |
| CAQ | CAV | CAJ | 120.8° | 120.0° |
| CAQ | CAV | CAK | 120.3° | 120.0° |
| CAV | CAQ | H12 | 108.2° | 109.6° |
| CAV | CAQ | H13 | 108.2° | 109.5° |
| CAJ | CAV | CAK | 118.8° | 120.0° |
| CAV | CAJ | CAH | 121.6° | 120.0° |
| CAV | CAJ | H14 | 119.2° | 120.0° |
| CAV | CAK | CAI | 121.0° | 120.0° |
| CAV | CAK | H18 | 119.5° | 120.0° |
| CAJ | CAH | CAG | 118.2° | 120.0° |
| CAH | CAJ | H14 | 119.2° | 120.0° |
| CAJ | CAH | H15 | 120.9° | 120.0° |
| CAK | CAI | CAG | 118.7° | 120.0° |
| CAK | CAI | H17 | 120.6° | 120.0° |
| CAI | CAK | H18 | 119.5° | 120.0° |
| CAH | CAG | CAI | 121.5° | 120.0° |
| CAG | CAH | H15 | 120.9° | 120.0° |
| CAH | CAG | H16 | 119.3° | 120.0° |
| CAI | CAG | H16 | 119.2° | 120.0° |
| CAG | CAI | H17 | 120.6° | 120.0° |
| H2 | CA | H3 | 109.5° | 109.5° |
| H6 | CAA | H7 | 109.4° | 109.4° |
| H6 | CAA | H8 | 109.5° | 109.4° |
| H7 | CAA | H8 | 109.5° | 109.5° |
| H12 | CAQ | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | OAS | CAW | CAL | 167.3° | 0.0° |
| CAA | OAS | CAW | CAN | 14.2° | 180.0° |
| OAS | CAA | H6 | H7 | 120.0° | 120.0° |
| OAS | CAA | H6 | H8 | 120.0° | 120.0° |
| OAS | CAA | H7 | H8 | 120.0° | 120.0° |
| OAS | CAW | CAL | CAN | 178.7° | 180.0° |
| OAS | CAW | CAL | CAM | 179.7° | 180.0° |
| OAS | CAW | CAN | CAY | 178.6° | 179.9° |
| OAS | CAW | CAL | H5 | 0.3° | 0.0° |
| CAW | OAS | CAA | H6 | 180.0° | 60.0° |
| CAW | OAS | CAA | H7 | 60.0° | 180.0° |
| CAW | OAS | CAA | H8 | 60.0° | 60.0° |
| OAS | CAW | CAN | H9 | 1.4° | 0.0° |
| CAW | CAL | CAM | H5 | 180.0° | 180.0° |
| CAW | CAL | CAM | CAZ | 1.3° | 0.0° |
| CAL | CAW | CAN | CAY | 0.0° | 0.1° |
| CAW | CAL | CAM | H4 | 178.7° | 180.0° |
| CAL | CAW | CAN | H9 | 180.0° | 180.0° |
| CAM | CAL | CAW | CAN | 1.6° | 0.0° |
| CAL | CAM | CAZ | H4 | 180.0° | 180.0° |
| CAL | CAM | CAZ | CAY | 0.8° | 0.0° |
| CAL | CAM | CAZ | N | 177.3° | 179.9° |
| CAW | CAN | CAY | H9 | 180.0° | 179.9° |
| CAW | CAN | CAY | CAZ | 2.1° | 0.1° |
| CAW | CAN | CAY | CAO | 179.8° | 179.9° |
| CAN | CAW | CAL | H5 | 178.4° | 180.0° |
| CAM | CAZ | CAY | CAN | 2.5° | 0.1° |
| CAM | CAZ | CAY | N | 177.2° | 179.9° |
| CAM | CAZ | CAY | CAO | 178.9° | 180.0° |
| CAM | CAZ | N | CA | 7.0° | 0.1° |
| CAM | CAZ | N | CAX | 179.7° | 179.8° |
| CAZ | CAM | CAL | H5 | 178.7° | 180.0° |
| CAN | CAY | CAZ | CAO | 178.6° | 180.0° |
| CAN | CAY | CAZ | N | 179.7° | 180.0° |
| CAN | CAY | CAO | CAX | 178.3° | 179.7° |
| CAN | CAY | CAO | H10 | 1.7° | 0.0° |
| CAY | CAZ | N | CA | 176.3° | 180.0° |
| CAY | CAZ | N | CAX | 2.9° | 0.4° |
| CAZ | CAY | CAO | CAX | 0.1° | 0.3° |
| CAY | CAZ | CAM | H4 | 179.2° | 180.0° |
| CAZ | CAY | CAN | H9 | 177.9° | 180.0° |
| CAZ | CAY | CAO | H10 | 179.9° | 180.0° |
| N | CAZ | CAY | CAO | 1.7° | 0.1° |
| CAZ | N | CA | CAX | 171.5° | 179.6° |
| CAZ | N | CA | C | 120.4° | 94.9° |
| CAZ | N | CAX | CAO | 2.9° | 0.5° |
| CAZ | N | CAX | CAU | 177.3° | 179.7° |
| CAZ | N | CA | H2 | 117.4° | 145.2° |
| CAZ | N | CA | H3 | 1.9° | 25.2° |
| N | CAZ | CAM | H4 | 2.7° | 0.1° |
| CAY | CAO | CAX | N | 1.8° | 0.5° |
| CAY | CAO | CAX | H10 | 180.0° | 179.7° |
| CAY | CAO | CAX | CAU | 178.3° | 179.8° |
| CAO | CAY | CAN | H9 | 0.2° | 0.0° |
| N | CA | C | H2 | 122.3° | 120.0° |
| N | CA | C | H3 | 122.2° | 120.1° |
| N | CA | C | O | 168.5° | 0.0° |
| N | CA | C | OXT | 18.5° | 179.7° |
| CA | N | CAX | CAO | 175.1° | 179.8° |
| CA | N | CAX | CAU | 5.1° | 0.1° |
| N | CA | H2 | H3 | 112.4° | 120.0° |
| C | CA | N | CAX | 68.2° | 84.7° |
| CA | C | O | OXT | 172.6° | 179.7° |
| CA | C | OXT | H1 | 172.2° | 179.7° |
| C | CA | H2 | H3 | 112.4° | 120.0° |
| N | CAX | CAO | CAU | 179.9° | 179.7° |
| N | CAX | CAU | OAC | 29.9° | 4.8° |
| N | CAX | CAU | NAR | 144.5° | 175.2° |
| CAX | N | CA | H2 | 54.1° | 35.3° |
| CAX | N | CA | H3 | 169.6° | 155.2° |
| N | CAX | CAO | H10 | 178.1° | 179.8° |
| O | C | OXT | H1 | 0.0° | 0.0° |
| O | C | CA | H2 | 46.3° | 120.0° |
| O | C | CA | H3 | 69.2° | 120.0° |
| OXT | C | CA | H2 | 140.7° | 60.3° |
| OXT | C | CA | H3 | 103.8° | 59.7° |
| CAO | CAX | CAU | OAC | 149.9° | 174.9° |
| CAO | CAX | CAU | NAR | 35.6° | 5.1° |
| CAX | CAU | OAC | NAR | 174.4° | 180.0° |
| CAX | CAU | NAR | SBB | 177.7° | 174.9° |
| CAU | CAX | CAO | H10 | 1.7° | 0.1° |
| CAX | CAU | NAR | H11 | 2.3° | 5.0° |
| OAC | CAU | NAR | SBB | 3.2° | 5.1° |
| OAC | CAU | NAR | H11 | 176.8° | 174.9° |
| CAU | NAR | SBB | H11 | 180.0° | 180.0° |
| CAU | NAR | SBB | OAD | 78.2° | 179.0° |
| CAU | NAR | SBB | OAE | 45.9° | 51.1° |
| CAU | NAR | SBB | CAQ | 166.3° | 65.0° |
| NAR | SBB | OAD | OAE | 122.3° | 116.7° |
| NAR | SBB | OAD | CAQ | 115.1° | 111.8° |
| NAR | SBB | OAE | CAQ | 117.8° | 111.8° |
| NAR | SBB | CAQ | CAV | 170.9° | 180.0° |
| NAR | SBB | CAQ | H12 | 68.4° | 59.9° |
| NAR | SBB | CAQ | H13 | 50.2° | 60.0° |
| OAD | SBB | OAE | CAQ | 120.6° | 131.5° |
| OAD | SBB | CAQ | CAV | 54.5° | 68.4° |
| OAD | SBB | NAR | H11 | 101.8° | 1.1° |
| OAD | SBB | CAQ | H12 | 175.2° | 171.5° |
| OAD | SBB | CAQ | H13 | 66.3° | 51.6° |
| OAE | SBB | CAQ | CAV | 69.4° | 68.4° |
| OAE | SBB | NAR | H11 | 134.1° | 128.9° |
| OAE | SBB | CAQ | H12 | 51.3° | 51.7° |
| OAE | SBB | CAQ | H13 | 169.9° | 171.6° |
| SBB | CAQ | CAV | H12 | 120.7° | 120.0° |
| SBB | CAQ | CAV | H13 | 120.7° | 120.0° |
| SBB | CAQ | CAV | CAJ | 98.6° | 90.1° |
| SBB | CAQ | CAV | CAK | 82.7° | 90.3° |
| CAQ | SBB | NAR | H11 | 13.7° | 115.0° |
| SBB | CAQ | H12 | H13 | 117.7° | 119.9° |
| CAQ | CAV | CAJ | CAK | 178.7° | 179.7° |
| CAQ | CAV | CAJ | CAH | 178.1° | 180.0° |
| CAQ | CAV | CAK | CAI | 176.4° | 179.8° |
| CAV | CAQ | H12 | H13 | 117.7° | 120.0° |
| CAQ | CAV | CAJ | H14 | 1.9° | 0.1° |
| CAQ | CAV | CAK | H18 | 3.7° | 0.0° |
| CAV | CAJ | CAH | H14 | 180.0° | 180.0° |
| CAJ | CAV | CAK | CAI | 2.4° | 0.5° |
| CAV | CAJ | CAH | CAG | 0.6° | 0.0° |
| CAJ | CAV | CAQ | H12 | 140.6° | 30.0° |
| CAJ | CAV | CAQ | H13 | 22.1° | 150.0° |
| CAV | CAJ | CAH | H15 | 179.4° | 179.9° |
| CAJ | CAV | CAK | H18 | 177.6° | 179.7° |
| CAK | CAV | CAJ | CAH | 0.7° | 0.3° |
| CAV | CAK | CAI | H18 | 180.0° | 179.8° |
| CAV | CAK | CAI | CAG | 4.0° | 0.5° |
| CAK | CAV | CAQ | H12 | 38.1° | 149.7° |
| CAK | CAV | CAQ | H13 | 156.6° | 29.7° |
| CAK | CAV | CAJ | H14 | 179.3° | 179.7° |
| CAV | CAK | CAI | H17 | 176.1° | 179.7° |
| CAJ | CAH | CAG | H15 | 180.0° | 179.9° |
| CAJ | CAH | CAG | CAI | 2.2° | 0.0° |
| CAJ | CAH | CAG | H16 | 177.8° | 180.0° |
| CAK | CAI | CAG | CAH | 3.9° | 0.2° |
| CAK | CAI | CAG | H17 | 180.0° | 179.8° |
| CAK | CAI | CAG | H16 | 176.1° | 179.8° |
| CAH | CAG | CAI | H16 | 180.0° | 179.9° |
| CAG | CAH | CAJ | H14 | 179.4° | 180.0° |
| CAH | CAG | CAI | H17 | 176.1° | 180.0° |
| CAI | CAG | CAH | H15 | 177.8° | 180.0° |
| CAG | CAI | CAK | H18 | 176.0° | 179.7° |
| H4 | CAM | CAL | H5 | 1.3° | 0.0° |
| H6 | CAA | H7 | H8 | 120.0° | 119.9° |
| H14 | CAJ | CAH | H15 | 0.6° | 0.0° |
| H15 | CAH | CAG | H16 | 2.2° | 0.1° |
| H16 | CAG | CAI | H17 | 3.9° | 0.0° |
| H17 | CAI | CAK | H18 | 3.9° | 0.1° |
