2DQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAS | CAB | sing | 1.43Å | 1.40Å | |
| OAS | CAW | sing | 1.36Å | 1.36Å | |
| CAL | CAW | doub | 1.39Å | 1.39Å | Aromatic |
| CAL | CAM | sing | 1.38Å | 1.40Å | Aromatic |
| CAW | CAN | sing | 1.38Å | 1.44Å | Aromatic |
| CAM | CBA | doub | 1.39Å | 1.35Å | Aromatic |
| CAN | CAZ | doub | 1.40Å | 1.36Å | Aromatic |
| CBA | CAZ | sing | 1.41Å | 1.34Å | Aromatic |
| CBA | N | sing | 1.38Å | 1.33Å | Aromatic |
| CAZ | CAO | sing | 1.42Å | 1.37Å | Aromatic |
| CA | N | sing | 1.47Å | 1.48Å | |
| CA | C | sing | 1.51Å | 1.49Å | |
| N | CAY | sing | 1.38Å | 1.33Å | Aromatic |
| C | OXT | doub | 1.21Å | 1.22Å | |
| C | O | sing | 1.34Å | 1.22Å | |
| CAO | CAY | doub | 1.36Å | 1.34Å | Aromatic |
| CAY | CAU | sing | 1.47Å | 1.38Å | |
| CAU | OAD | doub | 1.22Å | 1.23Å | |
| CAU | NAQ | sing | 1.35Å | 1.33Å | |
| NAQ | SBC | sing | 1.66Å | 1.70Å | |
| SBC | OAF | doub | 1.42Å | 1.51Å | |
| SBC | OAE | doub | 1.42Å | 1.48Å | |
| SBC | CAX | sing | 1.76Å | 1.74Å | |
| CAJ | CAX | doub | 1.38Å | 1.39Å | Aromatic |
| CAJ | CAH | sing | 1.38Å | 1.41Å | Aromatic |
| CAX | CAK | sing | 1.38Å | 1.40Å | Aromatic |
| CAH | CAV | doub | 1.39Å | 1.41Å | Aromatic |
| CAK | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAV | CAI | sing | 1.39Å | 1.40Å | Aromatic |
| CAV | OAR | sing | 1.36Å | 1.37Å | |
| OAR | CAA | sing | 1.43Å | 1.46Å | |
| O | 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 | |
| CAB | H6 | sing | 1.09Å | 1.10Å | |
| CAB | H7 | sing | 1.09Å | 1.10Å | |
| CAB | H8 | sing | 1.09Å | 1.10Å | |
| CAN | H9 | sing | 1.08Å | 1.08Å | |
| CAO | H10 | sing | 1.08Å | 1.08Å | |
| NAQ | H11 | sing | 0.97Å | 1.00Å | |
| CAJ | H12 | sing | 1.08Å | 1.08Å | |
| CAH | H13 | sing | 1.08Å | 1.08Å | |
| CAA | H14 | sing | 1.09Å | 1.10Å | |
| CAA | H15 | sing | 1.09Å | 1.10Å | |
| CAA | H16 | sing | 1.09Å | 1.10Å | |
| 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) |
| CAB | OAS | CAW | 113.0° | 117.0° |
| OAS | CAB | H6 | 109.5° | 109.5° |
| OAS | CAB | H7 | 109.5° | 109.4° |
| OAS | CAB | H8 | 109.5° | 109.5° |
| OAS | CAW | CAL | 116.6° | 119.8° |
| OAS | CAW | CAN | 125.1° | 119.8° |
| CAW | CAL | CAM | 117.9° | 120.6° |
| CAL | CAW | CAN | 118.3° | 120.4° |
| CAW | CAL | H5 | 121.1° | 119.7° |
| CAL | CAM | CBA | 121.7° | 120.0° |
| CAL | CAM | H4 | 119.2° | 120.0° |
| CAM | CAL | H5 | 121.0° | 119.7° |
| CAW | CAN | CAZ | 120.7° | 119.6° |
| CAW | CAN | H9 | 119.6° | 120.2° |
| CAM | CBA | CAZ | 121.8° | 119.6° |
| CAM | CBA | N | 130.5° | 133.0° |
| CBA | CAM | H4 | 119.2° | 120.0° |
| CAN | CAZ | CBA | 119.6° | 119.8° |
| CAN | CAZ | CAO | 134.0° | 133.3° |
| CAZ | CAN | H9 | 119.7° | 120.2° |
| CAZ | CBA | N | 107.7° | 107.3° |
| CBA | CAZ | CAO | 106.4° | 107.0° |
| CBA | N | CA | 116.2° | 125.6° |
| CBA | N | CAY | 110.3° | 108.8° |
| CAZ | CAO | CAY | 109.4° | 107.8° |
| CAZ | CAO | H10 | 125.3° | 126.1° |
| N | CA | C | 116.2° | 109.4° |
| CA | N | CAY | 133.5° | 125.6° |
| N | CA | H2 | 107.8° | 109.4° |
| N | CA | H3 | 107.8° | 109.5° |
| CA | C | OXT | 115.8° | 120.0° |
| CA | C | O | 118.1° | 120.0° |
| C | CA | H2 | 107.8° | 109.5° |
| C | CA | H3 | 107.7° | 109.5° |
| N | CAY | CAO | 106.1° | 109.1° |
| N | CAY | CAU | 126.8° | 125.4° |
| OXT | C | O | 126.0° | 120.0° |
| C | O | H1 | 109.5° | 117.0° |
| CAO | CAY | CAU | 127.0° | 125.5° |
| CAY | CAO | H10 | 125.3° | 126.1° |
| CAY | CAU | OAD | 121.9° | 120.0° |
| CAY | CAU | NAQ | 117.4° | 120.0° |
| OAD | CAU | NAQ | 120.7° | 120.0° |
| CAU | NAQ | SBC | 121.9° | 120.0° |
| CAU | NAQ | H11 | 119.1° | 120.0° |
| NAQ | SBC | OAF | 118.1° | 106.4° |
| NAQ | SBC | OAE | 106.5° | 106.4° |
| NAQ | SBC | CAX | 109.5° | 107.2° |
| SBC | NAQ | H11 | 119.1° | 120.0° |
| OAF | SBC | OAE | 103.5° | 123.2° |
| OAF | SBC | CAX | 106.5° | 106.4° |
| OAE | SBC | CAX | 112.8° | 106.4° |
| SBC | CAX | CAJ | 120.3° | 119.9° |
| SBC | CAX | CAK | 118.6° | 119.9° |
| CAX | CAJ | CAH | 119.9° | 120.1° |
| CAJ | CAX | CAK | 121.1° | 120.1° |
| CAX | CAJ | H12 | 120.0° | 120.0° |
| CAJ | CAH | CAV | 119.7° | 119.9° |
| CAH | CAJ | H12 | 120.1° | 119.9° |
| CAJ | CAH | H13 | 120.2° | 120.1° |
| CAX | CAK | CAI | 118.5° | 120.0° |
| CAX | CAK | H18 | 120.7° | 120.0° |
| CAH | CAV | CAI | 119.3° | 119.9° |
| CAH | CAV | OAR | 119.7° | 120.0° |
| CAV | CAH | H13 | 120.2° | 120.0° |
| CAK | CAI | CAV | 121.5° | 119.9° |
| CAK | CAI | H17 | 119.3° | 120.0° |
| CAI | CAK | H18 | 120.7° | 120.0° |
| CAI | CAV | OAR | 120.9° | 120.0° |
| CAV | CAI | H17 | 119.2° | 120.1° |
| CAV | OAR | CAA | 114.6° | 117.0° |
| OAR | CAA | H14 | 109.5° | 109.4° |
| OAR | CAA | H15 | 109.4° | 109.4° |
| OAR | CAA | H16 | 109.4° | 109.4° |
| H2 | CA | H3 | 109.5° | 109.5° |
| H6 | CAB | H7 | 109.4° | 109.4° |
| H6 | CAB | H8 | 109.5° | 109.5° |
| H7 | CAB | H8 | 109.5° | 109.4° |
| H14 | CAA | H15 | 109.5° | 109.5° |
| H14 | CAA | H16 | 109.5° | 109.5° |
| H15 | CAA | H16 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAB | OAS | CAW | CAL | 160.6° | 0.0° |
| CAB | OAS | CAW | CAN | 20.8° | 179.9° |
| OAS | CAB | H6 | H7 | 120.0° | 120.0° |
| OAS | CAB | H6 | H8 | 120.0° | 120.1° |
| OAS | CAB | H7 | H8 | 120.0° | 120.0° |
| OAS | CAW | CAL | CAN | 178.8° | 180.0° |
| OAS | CAW | CAL | CAM | 179.2° | 180.0° |
| OAS | CAW | CAN | CAZ | 179.9° | 179.9° |
| OAS | CAW | CAL | H5 | 0.8° | 0.0° |
| CAW | OAS | CAB | H6 | 180.0° | 180.0° |
| CAW | OAS | CAB | H7 | 60.0° | 60.0° |
| CAW | OAS | CAB | H8 | 60.0° | 59.9° |
| OAS | CAW | CAN | H9 | 0.0° | 0.1° |
| CAW | CAL | CAM | H5 | 180.0° | 180.0° |
| CAW | CAL | CAM | CBA | 0.9° | 0.0° |
| CAL | CAW | CAN | CAZ | 1.4° | 0.1° |
| CAW | CAL | CAM | H4 | 179.1° | 180.0° |
| CAL | CAW | CAN | H9 | 178.6° | 180.0° |
| CAM | CAL | CAW | CAN | 0.4° | 0.1° |
| CAL | CAM | CBA | H4 | 180.0° | 180.0° |
| CAL | CAM | CBA | CAZ | 1.3° | 0.0° |
| CAL | CAM | CBA | N | 179.9° | 180.0° |
| CAW | CAN | CAZ | H9 | 180.0° | 179.9° |
| CAW | CAN | CAZ | CBA | 1.1° | 0.1° |
| CAW | CAN | CAZ | CAO | 179.7° | 179.9° |
| CAN | CAW | CAL | H5 | 179.6° | 180.0° |
| CAM | CBA | CAZ | CAN | 0.3° | 0.0° |
| CAM | CBA | CAZ | N | 178.9° | 180.0° |
| CAM | CBA | CAZ | CAO | 178.7° | 179.9° |
| CAM | CBA | N | CA | 3.6° | 0.0° |
| CAM | CBA | N | CAY | 177.7° | 179.8° |
| CBA | CAM | CAL | H5 | 179.1° | 180.0° |
| CAN | CAZ | CBA | CAO | 179.0° | 180.0° |
| CAN | CAZ | CBA | N | 179.2° | 180.0° |
| CAN | CAZ | CAO | CAY | 178.0° | 179.8° |
| CAN | CAZ | CAO | H10 | 1.9° | 0.0° |
| CAZ | CBA | N | CA | 177.7° | 180.0° |
| CAZ | CBA | N | CAY | 1.0° | 0.2° |
| CBA | CAZ | CAO | CAY | 0.7° | 0.3° |
| CAZ | CBA | CAM | H4 | 178.7° | 180.0° |
| CBA | CAZ | CAN | H9 | 179.0° | 179.9° |
| CBA | CAZ | CAO | H10 | 179.3° | 180.0° |
| N | CBA | CAZ | CAO | 0.2° | 0.0° |
| CBA | N | CA | CAY | 178.3° | 179.8° |
| CBA | N | CA | C | 135.3° | 94.8° |
| CBA | N | CAY | CAO | 1.4° | 0.4° |
| CBA | N | CAY | CAU | 177.6° | 179.8° |
| CBA | N | CA | H2 | 103.8° | 145.2° |
| CBA | N | CA | H3 | 14.3° | 25.2° |
| N | CBA | CAM | H4 | 0.1° | 0.0° |
| CAZ | CAO | CAY | N | 1.3° | 0.4° |
| CAZ | CAO | CAY | H10 | 180.0° | 179.7° |
| CAZ | CAO | CAY | CAU | 177.5° | 179.8° |
| CAO | CAZ | CAN | H9 | 0.3° | 0.0° |
| N | CA | C | H2 | 121.0° | 119.9° |
| N | CA | C | H3 | 121.0° | 120.0° |
| N | CA | C | OXT | 157.0° | 0.0° |
| N | CA | C | O | 25.1° | 180.0° |
| CA | N | CAY | CAO | 176.9° | 179.8° |
| CA | N | CAY | CAU | 0.8° | 0.0° |
| N | CA | H2 | H3 | 116.9° | 120.0° |
| C | CA | N | CAY | 46.4° | 85.0° |
| CA | C | OXT | O | 177.6° | 180.0° |
| CA | C | O | H1 | 177.6° | 180.0° |
| C | CA | H2 | H3 | 116.9° | 120.1° |
| N | CAY | CAO | CAU | 176.1° | 179.8° |
| N | CAY | CAU | OAD | 37.4° | 4.8° |
| N | CAY | CAU | NAQ | 142.6° | 175.1° |
| CAY | N | CA | H2 | 74.6° | 35.0° |
| CAY | N | CA | H3 | 167.4° | 155.0° |
| N | CAY | CAO | H10 | 178.7° | 179.8° |
| OXT | C | O | H1 | 0.0° | 0.0° |
| OXT | C | CA | H2 | 36.0° | 120.0° |
| OXT | C | CA | H3 | 82.0° | 120.0° |
| O | C | CA | H2 | 146.1° | 60.0° |
| O | C | CA | H3 | 95.8° | 60.0° |
| CAO | CAY | CAU | OAD | 138.0° | 175.0° |
| CAO | CAY | CAU | NAQ | 42.0° | 5.1° |
| CAY | CAU | OAD | NAQ | 180.0° | 179.9° |
| CAY | CAU | NAQ | SBC | 177.8° | 174.9° |
| CAU | CAY | CAO | H10 | 2.5° | 0.0° |
| CAY | CAU | NAQ | H11 | 2.2° | 5.0° |
| OAD | CAU | NAQ | SBC | 2.2° | 5.2° |
| OAD | CAU | NAQ | H11 | 177.8° | 174.9° |
| CAU | NAQ | SBC | H11 | 180.0° | 179.9° |
| CAU | NAQ | SBC | OAF | 50.4° | 48.6° |
| CAU | NAQ | SBC | OAE | 166.1° | 178.5° |
| CAU | NAQ | SBC | CAX | 71.6° | 65.0° |
| NAQ | SBC | OAF | OAE | 117.4° | 122.9° |
| NAQ | SBC | OAF | CAX | 123.5° | 114.1° |
| NAQ | SBC | OAE | CAX | 120.1° | 114.1° |
| NAQ | SBC | CAX | CAJ | 47.9° | 89.7° |
| NAQ | SBC | CAX | CAK | 132.8° | 90.0° |
| OAF | SBC | OAE | CAX | 114.7° | 123.0° |
| OAF | SBC | CAX | CAJ | 176.6° | 23.8° |
| OAF | SBC | CAX | CAK | 4.1° | 156.4° |
| OAF | SBC | NAQ | H11 | 129.6° | 131.5° |
| OAE | SBC | CAX | CAJ | 70.5° | 156.7° |
| OAE | SBC | CAX | CAK | 108.7° | 23.5° |
| OAE | SBC | NAQ | H11 | 13.9° | 1.5° |
| SBC | CAX | CAJ | CAK | 179.2° | 179.8° |
| SBC | CAX | CAJ | CAH | 178.6° | 180.0° |
| SBC | CAX | CAK | CAI | 179.1° | 179.7° |
| CAX | SBC | NAQ | H11 | 108.4° | 115.0° |
| SBC | CAX | CAJ | H12 | 1.4° | 0.0° |
| SBC | CAX | CAK | H18 | 0.9° | 0.0° |
| CAX | CAJ | CAH | H12 | 180.0° | 179.9° |
| CAX | CAJ | CAH | CAV | 0.3° | 0.0° |
| CAJ | CAX | CAK | CAI | 0.1° | 0.5° |
| CAX | CAJ | CAH | H13 | 179.7° | 180.0° |
| CAJ | CAX | CAK | H18 | 179.9° | 179.7° |
| CAH | CAJ | CAX | CAK | 0.7° | 0.3° |
| CAJ | CAH | CAV | H13 | 180.0° | 180.0° |
| CAJ | CAH | CAV | CAI | 0.6° | 0.0° |
| CAJ | CAH | CAV | OAR | 178.3° | 179.9° |
| CAX | CAK | CAI | H18 | 180.0° | 179.8° |
| CAX | CAK | CAI | CAV | 0.8° | 0.5° |
| CAK | CAX | CAJ | H12 | 179.3° | 179.8° |
| CAX | CAK | CAI | H17 | 179.2° | 179.8° |
| CAH | CAV | CAI | CAK | 1.1° | 0.2° |
| CAH | CAV | CAI | OAR | 177.7° | 179.9° |
| CAH | CAV | OAR | CAA | 152.9° | 180.0° |
| CAV | CAH | CAJ | H12 | 179.7° | 180.0° |
| CAH | CAV | CAI | H17 | 178.9° | 180.0° |
| CAK | CAI | CAV | H17 | 180.0° | 179.8° |
| CAK | CAI | CAV | OAR | 178.9° | 179.7° |
| CAI | CAV | OAR | CAA | 29.4° | 0.1° |
| CAI | CAV | CAH | H13 | 179.4° | 180.0° |
| CAV | CAI | CAK | H18 | 179.2° | 179.8° |
| OAR | CAV | CAH | H13 | 1.6° | 0.0° |
| CAV | OAR | CAA | H14 | 180.0° | 180.0° |
| CAV | OAR | CAA | H15 | 60.0° | 60.0° |
| CAV | OAR | CAA | H16 | 60.0° | 59.9° |
| OAR | CAV | CAI | H17 | 1.1° | 0.1° |
| OAR | CAA | H14 | H15 | 120.0° | 120.0° |
| OAR | CAA | H14 | H16 | 120.0° | 120.0° |
| OAR | CAA | H15 | H16 | 120.0° | 119.9° |
| H4 | CAM | CAL | H5 | 0.9° | 0.0° |
| H6 | CAB | H7 | H8 | 120.0° | 120.0° |
| H12 | CAJ | CAH | H13 | 0.3° | 0.1° |
| H14 | CAA | H15 | H16 | 120.0° | 120.1° |
| H17 | CAI | CAK | H18 | 0.8° | 0.0° |
