2QS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OAB | CAW | doub | 1.21Å | 1.26Å | |
| OAU | CBB | sing | 1.43Å | 1.49Å | |
| OAU | CAP | sing | 1.43Å | 1.38Å | |
| OAF | CAW | sing | 1.34Å | 1.25Å | |
| CAW | CBD | sing | 1.51Å | 1.54Å | |
| CBB | CAP | sing | 1.53Å | 1.45Å | |
| CBB | CAQ | sing | 1.53Å | 1.59Å | |
| CBD | CAQ | sing | 1.53Å | 1.58Å | |
| CBD | NAT | sing | 1.46Å | 1.47Å | |
| OAC | CAX | doub | 1.22Å | 1.24Å | |
| NAT | CAX | sing | 1.35Å | 1.33Å | |
| CAX | N | sing | 1.35Å | 1.32Å | |
| CAL | CAN | sing | 1.53Å | 1.54Å | |
| CAL | CAM | sing | 1.53Å | 1.54Å | |
| CB | CAM | sing | 1.53Å | 1.52Å | |
| CB | CA | sing | 1.53Å | 1.54Å | |
| CAN | NAR | sing | 1.46Å | 1.48Å | |
| N | CA | sing | 1.46Å | 1.46Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| OAD | CAY | doub | 1.22Å | 1.23Å | |
| NAR | CAY | sing | 1.35Å | 1.33Å | |
| CAY | CBA | sing | 1.48Å | 1.53Å | |
| C | O | doub | 1.21Å | 1.26Å | |
| C | OXT | sing | 1.34Å | 1.25Å | |
| CBA | CAK | doub | 1.40Å | 1.38Å | Aromatic |
| CBA | CAJ | sing | 1.40Å | 1.39Å | Aromatic |
| CAK | CAI | sing | 1.38Å | 1.37Å | Aromatic |
| CAJ | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAI | CAZ | doub | 1.38Å | 1.38Å | Aromatic |
| CAH | CAZ | sing | 1.39Å | 1.39Å | Aromatic |
| CAZ | IAG | sing | 2.09Å | 2.06Å | |
| CAP | H1 | sing | 1.09Å | 1.10Å | |
| CAP | H2 | sing | 1.09Å | 1.10Å | |
| CBB | H3 | sing | 1.09Å | 1.10Å | |
| CAQ | H4 | sing | 1.09Å | 1.10Å | |
| CAQ | H5 | sing | 1.09Å | 1.10Å | |
| CBD | H6 | sing | 1.09Å | 1.10Å | |
| OAF | H7 | sing | 0.97Å | 0.95Å | |
| NAT | H8 | sing | 0.97Å | 1.00Å | |
| N | H9 | sing | 0.97Å | 1.00Å | |
| CA | H10 | sing | 1.09Å | 1.10Å | |
| OXT | H11 | sing | 0.97Å | 0.95Å | |
| CB | H12 | sing | 1.09Å | 1.10Å | |
| CB | H13 | sing | 1.09Å | 1.10Å | |
| CAM | H14 | sing | 1.09Å | 1.10Å | |
| CAM | H15 | sing | 1.09Å | 1.10Å | |
| CAL | H16 | sing | 1.09Å | 1.10Å | |
| CAL | H17 | sing | 1.09Å | 1.10Å | |
| CAN | H18 | sing | 1.09Å | 1.10Å | |
| CAN | H19 | sing | 1.09Å | 1.10Å | |
| NAR | H20 | sing | 0.97Å | 1.00Å | |
| CAJ | H21 | sing | 1.08Å | 1.08Å | |
| CAH | H22 | sing | 1.08Å | 1.08Å | |
| CAI | H23 | sing | 1.08Å | 1.08Å | |
| CAK | H24 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OAB | CAW | OAF | 123.6° | 120.0° |
| OAB | CAW | CBD | 118.9° | 120.0° |
| CBB | OAU | CAP | 60.5° | 64.7° |
| OAU | CBB | CAP | 55.8° | 57.6° |
| OAU | CBB | CAQ | 120.9° | 117.8° |
| OAU | CBB | H3 | 119.3° | 117.8° |
| OAU | CAP | CBB | 63.6° | 57.8° |
| OAU | CAP | H1 | 119.4° | 117.8° |
| OAU | CAP | H2 | 119.4° | 117.8° |
| OAF | CAW | CBD | 117.1° | 120.0° |
| CAW | OAF | H7 | 109.5° | 117.0° |
| CAW | CBD | CAQ | 118.0° | 109.5° |
| CAW | CBD | NAT | 103.3° | 109.5° |
| CAW | CBD | H6 | 111.5° | 109.5° |
| CAP | CBB | CAQ | 106.4° | 117.8° |
| CBB | CAP | H1 | 119.4° | 117.8° |
| CBB | CAP | H2 | 119.4° | 117.8° |
| CAP | CBB | H3 | 120.3° | 117.8° |
| CBB | CAQ | CBD | 126.9° | 109.5° |
| CAQ | CBB | H3 | 117.3° | 115.7° |
| CBB | CAQ | H4 | 105.0° | 109.5° |
| CBB | CAQ | H5 | 105.0° | 109.5° |
| CAQ | CBD | NAT | 99.6° | 109.5° |
| CBD | CAQ | H4 | 105.0° | 109.4° |
| CBD | CAQ | H5 | 104.9° | 109.5° |
| CAQ | CBD | H6 | 110.9° | 109.5° |
| CBD | NAT | CAX | 126.1° | 120.0° |
| NAT | CBD | H6 | 112.6° | 109.5° |
| CBD | NAT | H8 | 117.0° | 120.0° |
| OAC | CAX | NAT | 122.5° | 120.0° |
| OAC | CAX | N | 124.8° | 120.0° |
| NAT | CAX | N | 112.7° | 120.0° |
| CAX | NAT | H8 | 116.9° | 120.0° |
| CAX | N | CA | 125.2° | 120.0° |
| CAX | N | H9 | 117.4° | 120.0° |
| CAN | CAL | CAM | 109.2° | 109.5° |
| CAL | CAN | NAR | 110.8° | 109.5° |
| CAN | CAL | H16 | 109.5° | 109.5° |
| CAN | CAL | H17 | 109.5° | 109.5° |
| CAL | CAN | H18 | 109.1° | 109.5° |
| CAL | CAN | H19 | 109.2° | 109.5° |
| CAL | CAM | CB | 111.6° | 109.4° |
| CAL | CAM | H14 | 108.9° | 109.5° |
| CAL | CAM | H15 | 108.9° | 109.5° |
| CAM | CAL | H16 | 109.5° | 109.5° |
| CAM | CAL | H17 | 109.6° | 109.5° |
| CAM | CB | CA | 109.6° | 109.5° |
| CAM | CB | H12 | 109.5° | 109.5° |
| CAM | CB | H13 | 109.4° | 109.5° |
| CB | CAM | H14 | 109.0° | 109.4° |
| CB | CAM | H15 | 108.9° | 109.5° |
| CB | CA | N | 108.6° | 109.5° |
| CB | CA | C | 108.1° | 109.5° |
| CB | CA | H10 | 110.2° | 109.5° |
| CA | CB | H12 | 109.4° | 109.5° |
| CA | CB | H13 | 109.4° | 109.4° |
| CAN | NAR | CAY | 122.1° | 120.0° |
| NAR | CAN | H18 | 109.1° | 109.4° |
| NAR | CAN | H19 | 109.1° | 109.5° |
| CAN | NAR | H20 | 119.0° | 120.0° |
| N | CA | C | 108.2° | 109.4° |
| CA | N | H9 | 117.4° | 120.0° |
| N | CA | H10 | 111.3° | 109.5° |
| CA | C | O | 118.1° | 120.0° |
| CA | C | OXT | 116.2° | 120.0° |
| C | CA | H10 | 110.4° | 109.5° |
| OAD | CAY | NAR | 124.2° | 120.0° |
| OAD | CAY | CBA | 119.3° | 120.0° |
| NAR | CAY | CBA | 116.1° | 120.0° |
| CAY | NAR | H20 | 118.9° | 120.0° |
| CAY | CBA | CAK | 117.0° | 120.2° |
| CAY | CBA | CAJ | 122.0° | 120.1° |
| O | C | OXT | 125.7° | 120.1° |
| C | OXT | H11 | 109.5° | 117.0° |
| CAK | CBA | CAJ | 121.0° | 119.7° |
| CBA | CAK | CAI | 119.4° | 119.9° |
| CBA | CAK | H24 | 120.3° | 120.0° |
| CBA | CAJ | CAH | 120.0° | 119.8° |
| CBA | CAJ | H21 | 120.0° | 120.0° |
| CAK | CAI | CAZ | 120.0° | 120.1° |
| CAK | CAI | H23 | 120.0° | 119.9° |
| CAI | CAK | H24 | 120.3° | 120.1° |
| CAJ | CAH | CAZ | 118.0° | 120.2° |
| CAH | CAJ | H21 | 120.0° | 120.1° |
| CAJ | CAH | H22 | 121.0° | 119.9° |
| CAI | CAZ | CAH | 121.7° | 120.3° |
| CAI | CAZ | IAG | 116.1° | 119.9° |
| CAZ | CAI | H23 | 120.0° | 120.0° |
| CAH | CAZ | IAG | 122.2° | 119.9° |
| CAZ | CAH | H22 | 121.0° | 119.9° |
| H1 | CAP | H2 | 109.5° | 115.7° |
| H4 | CAQ | H5 | 109.5° | 109.5° |
| H12 | CB | H13 | 109.5° | 109.5° |
| H14 | CAM | H15 | 109.4° | 109.5° |
| H16 | CAL | H17 | 109.5° | 109.4° |
| H18 | CAN | H19 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OAB | CAW | OAF | CBD | 172.4° | 180.0° |
| OAB | CAW | CBD | CAQ | 116.0° | 120.0° |
| OAB | CAW | CBD | NAT | 135.4° | 0.0° |
| OAB | CAW | CBD | H6 | 14.2° | 120.0° |
| OAB | CAW | OAF | H7 | 0.0° | 0.0° |
| OAU | CBB | CAP | CAQ | 116.6° | 106.8° |
| OAU | CBB | CAP | H3 | 106.8° | 106.8° |
| OAU | CBB | CAQ | H3 | 162.3° | 147.0° |
| OAU | CBB | CAQ | CBD | 100.7° | 116.4° |
| CBB | OAU | CAP | H1 | 110.4° | 106.9° |
| CBB | OAU | CAP | H2 | 110.5° | 106.9° |
| OAU | CBB | CAQ | H4 | 21.6° | 3.5° |
| OAU | CBB | CAQ | H5 | 137.0° | 123.6° |
| OAU | CAP | H1 | H2 | 142.8° | 146.9° |
| OAF | CAW | CBD | CAQ | 71.2° | 60.0° |
| OAF | CAW | CBD | NAT | 37.5° | 180.0° |
| OAF | CAW | CBD | H6 | 158.6° | 60.0° |
| CAW | CBD | CAQ | CBB | 75.4° | 175.0° |
| CAW | CBD | CAQ | NAT | 110.8° | 120.0° |
| CAW | CBD | CAQ | H6 | 130.4° | 120.0° |
| CAW | CBD | NAT | H6 | 120.5° | 120.0° |
| CAW | CBD | NAT | CAX | 53.3° | 84.9° |
| CAW | CBD | CAQ | H4 | 46.9° | 55.0° |
| CAW | CBD | CAQ | H5 | 162.3° | 65.0° |
| CBD | CAW | OAF | H7 | 172.4° | 180.0° |
| CAW | CBD | NAT | H8 | 126.6° | 95.0° |
| CAP | CBB | CAQ | H3 | 138.1° | 147.0° |
| CAP | CBB | CAQ | CBD | 160.3° | 177.6° |
| CBB | CAP | H1 | H2 | 142.8° | 146.9° |
| CAP | CBB | CAQ | H4 | 38.0° | 62.4° |
| CAP | CBB | CAQ | H5 | 77.4° | 57.7° |
| CBB | CAQ | CBD | H4 | 122.3° | 120.0° |
| CBB | CAQ | CBD | H5 | 122.3° | 120.0° |
| CBB | CAQ | CBD | NAT | 173.8° | 65.0° |
| CAQ | CBB | CAP | H1 | 6.2° | 0.1° |
| CAQ | CBB | CAP | H2 | 132.9° | 146.3° |
| CBB | CAQ | H4 | H5 | 112.2° | 120.1° |
| CBB | CAQ | CBD | H6 | 55.1° | 55.0° |
| CAQ | CBD | NAT | H6 | 117.5° | 120.0° |
| CAQ | CBD | NAT | CAX | 175.3° | 155.0° |
| CBD | CAQ | CBB | H3 | 61.6° | 30.6° |
| CBD | CAQ | H4 | H5 | 112.2° | 120.0° |
| CAQ | CBD | NAT | H8 | 4.6° | 25.0° |
| CBD | NAT | CAX | OAC | 2.2° | 0.0° |
| CBD | NAT | CAX | H8 | 180.0° | 179.9° |
| CBD | NAT | CAX | N | 176.3° | 180.0° |
| NAT | CBD | CAQ | H4 | 63.8° | 175.0° |
| NAT | CBD | CAQ | H5 | 51.5° | 55.0° |
| OAC | CAX | NAT | N | 178.4° | 180.0° |
| OAC | CAX | N | CA | 1.5° | 0.0° |
| OAC | CAX | NAT | H8 | 177.9° | 180.0° |
| OAC | CAX | N | H9 | 178.5° | 180.0° |
| NAT | CAX | N | CA | 179.9° | 180.0° |
| CAX | NAT | CBD | H6 | 67.1° | 35.0° |
| NAT | CAX | N | H9 | 0.1° | 0.0° |
| CAX | N | CA | CB | 89.3° | 155.0° |
| CAX | N | CA | H9 | 180.0° | 180.0° |
| CAX | N | CA | C | 153.6° | 85.0° |
| N | CAX | NAT | H8 | 3.7° | 0.1° |
| CAX | N | CA | H10 | 32.2° | 35.0° |
| CAN | CAL | CAM | H16 | 119.9° | 120.1° |
| CAN | CAL | CAM | H17 | 120.0° | 120.0° |
| CAN | CAL | CAM | CB | 107.7° | 180.0° |
| CAL | CAN | NAR | H18 | 120.2° | 120.0° |
| CAL | CAN | NAR | H19 | 120.2° | 120.0° |
| CAL | CAN | NAR | CAY | 149.9° | 179.9° |
| CAN | CAL | CAM | H14 | 132.0° | 60.0° |
| CAN | CAL | CAM | H15 | 12.7° | 60.0° |
| CAN | CAL | H16 | H17 | 120.1° | 120.0° |
| CAL | CAN | H18 | H19 | 119.4° | 120.0° |
| CAL | CAN | NAR | H20 | 30.1° | 0.0° |
| CAL | CAM | CB | H14 | 120.3° | 120.0° |
| CAL | CAM | CB | H15 | 120.3° | 120.0° |
| CAL | CAM | CB | CA | 175.2° | 180.0° |
| CAM | CAL | CAN | NAR | 42.0° | 179.9° |
| CAL | CAM | CB | H12 | 64.8° | 60.0° |
| CAL | CAM | CB | H13 | 55.2° | 60.0° |
| CAL | CAM | H14 | H15 | 119.0° | 120.1° |
| CAM | CAL | H16 | H17 | 120.2° | 120.0° |
| CAM | CAL | CAN | H18 | 162.3° | 60.0° |
| CAM | CAL | CAN | H19 | 78.2° | 60.0° |
| CAM | CB | CA | H12 | 120.0° | 120.0° |
| CAM | CB | CA | H13 | 120.0° | 120.0° |
| CAM | CB | CA | N | 155.7° | 65.0° |
| CAM | CB | CA | C | 38.5° | 175.0° |
| CAM | CB | CA | H10 | 82.2° | 55.0° |
| CAM | CB | H12 | H13 | 120.0° | 120.0° |
| CB | CAM | H14 | H15 | 119.0° | 119.9° |
| CB | CAM | CAL | H16 | 12.3° | 60.0° |
| CB | CAM | CAL | H17 | 132.4° | 60.0° |
| CB | CA | N | C | 117.1° | 120.0° |
| CB | CA | N | H10 | 121.5° | 120.0° |
| CB | CA | C | H10 | 120.6° | 120.0° |
| CB | CA | C | O | 75.1° | 120.0° |
| CB | CA | C | OXT | 104.0° | 60.0° |
| CB | CA | N | H9 | 90.7° | 25.0° |
| CA | CB | H12 | H13 | 120.0° | 120.0° |
| CA | CB | CAM | H14 | 54.9° | 60.0° |
| CA | CB | CAM | H15 | 64.5° | 60.0° |
| CAN | NAR | CAY | OAD | 5.8° | 0.1° |
| CAN | NAR | CAY | H20 | 180.0° | 179.9° |
| CAN | NAR | CAY | CBA | 178.2° | 179.9° |
| NAR | CAN | CAL | H16 | 162.0° | 60.0° |
| NAR | CAN | CAL | H17 | 77.9° | 59.9° |
| NAR | CAN | H18 | H19 | 119.4° | 120.0° |
| N | CA | C | H10 | 122.0° | 120.0° |
| N | CA | C | O | 42.3° | 0.0° |
| N | CA | C | OXT | 138.5° | 180.0° |
| N | CA | CB | H12 | 35.6° | 55.0° |
| N | CA | CB | H13 | 84.3° | 175.0° |
| CA | C | O | OXT | 179.1° | 179.9° |
| C | CA | N | H9 | 26.4° | 95.0° |
| CA | C | OXT | H11 | 179.1° | 180.0° |
| C | CA | CB | H12 | 81.5° | 65.0° |
| C | CA | CB | H13 | 158.5° | 55.0° |
| OAD | CAY | NAR | CBA | 172.4° | 180.0° |
| OAD | CAY | CBA | CAK | 134.4° | 0.1° |
| OAD | CAY | CBA | CAJ | 42.9° | 179.7° |
| OAD | CAY | NAR | H20 | 174.2° | 180.0° |
| NAR | CAY | CBA | CAK | 38.3° | 179.9° |
| NAR | CAY | CBA | CAJ | 144.3° | 0.3° |
| CAY | NAR | CAN | H18 | 89.9° | 60.1° |
| CAY | NAR | CAN | H19 | 29.7° | 59.9° |
| CAY | CBA | CAK | CAJ | 177.4° | 179.7° |
| CAY | CBA | CAK | CAI | 178.3° | 179.8° |
| CAY | CBA | CAJ | CAH | 178.7° | 179.9° |
| CBA | CAY | NAR | H20 | 1.8° | 0.0° |
| CAY | CBA | CAJ | H21 | 1.3° | 0.1° |
| CAY | CBA | CAK | H24 | 1.7° | 0.1° |
| O | C | CA | H10 | 164.3° | 120.0° |
| O | C | OXT | H11 | 0.0° | 0.1° |
| OXT | C | CA | H10 | 16.6° | 60.0° |
| CBA | CAK | CAI | H24 | 180.0° | 179.7° |
| CAK | CBA | CAJ | CAH | 1.4° | 0.3° |
| CBA | CAK | CAI | CAZ | 0.4° | 0.6° |
| CAK | CBA | CAJ | H21 | 178.6° | 179.7° |
| CBA | CAK | CAI | H23 | 179.6° | 179.7° |
| CAJ | CBA | CAK | CAI | 0.9° | 0.6° |
| CBA | CAJ | CAH | H21 | 180.0° | 180.0° |
| CBA | CAJ | CAH | CAZ | 0.7° | 0.1° |
| CBA | CAJ | CAH | H22 | 179.3° | 179.9° |
| CAJ | CBA | CAK | H24 | 179.1° | 179.7° |
| CAK | CAI | CAZ | H23 | 180.0° | 179.8° |
| CAK | CAI | CAZ | CAH | 1.1° | 0.2° |
| CAK | CAI | CAZ | IAG | 179.6° | 179.7° |
| CAJ | CAH | CAZ | CAI | 0.5° | 0.1° |
| CAJ | CAH | CAZ | H22 | 180.0° | 179.9° |
| CAJ | CAH | CAZ | IAG | 178.9° | 180.0° |
| CAI | CAZ | CAH | IAG | 178.4° | 180.0° |
| CAI | CAZ | CAH | H22 | 179.5° | 180.0° |
| CAZ | CAI | CAK | H24 | 179.7° | 179.7° |
| CAZ | CAH | CAJ | H21 | 179.3° | 180.0° |
| CAH | CAZ | CAI | H23 | 178.9° | 180.0° |
| IAG | CAZ | CAH | H22 | 1.0° | 0.1° |
| IAG | CAZ | CAI | H23 | 0.4° | 0.0° |
| H1 | CAP | CBB | H3 | 142.7° | 146.3° |
| H2 | CAP | CBB | H3 | 3.6° | 0.1° |
| H3 | CBB | CAQ | H4 | 176.1° | 150.6° |
| H3 | CBB | CAQ | H5 | 60.7° | 89.4° |
| H4 | CAQ | CBD | H6 | 177.4° | 65.0° |
| H5 | CAQ | CBD | H6 | 67.3° | 175.0° |
| H6 | CBD | NAT | H8 | 112.9° | 145.0° |
| H9 | N | CA | H10 | 147.8° | 145.0° |
| H10 | CA | CB | H12 | 157.8° | 175.0° |
| H10 | CA | CB | H13 | 37.8° | 65.0° |
| H12 | CB | CAM | H14 | 174.9° | 180.0° |
| H12 | CB | CAM | H15 | 55.5° | 60.0° |
| H13 | CB | CAM | H14 | 65.1° | 60.0° |
| H13 | CB | CAM | H15 | 175.5° | 180.0° |
| H14 | CAM | CAL | H16 | 108.1° | 179.9° |
| H14 | CAM | CAL | H17 | 12.0° | 60.0° |
| H15 | CAM | CAL | H16 | 132.6° | 60.0° |
| H15 | CAM | CAL | H17 | 107.3° | 180.0° |
| H16 | CAL | CAN | H18 | 77.8° | 180.0° |
| H16 | CAL | CAN | H19 | 41.8° | 60.0° |
| H17 | CAL | CAN | H18 | 42.3° | 60.0° |
| H17 | CAL | CAN | H19 | 161.9° | 180.0° |
| H18 | CAN | NAR | H20 | 90.1° | 120.0° |
| H19 | CAN | NAR | H20 | 150.3° | 120.0° |
| H21 | CAJ | CAH | H22 | 0.7° | 0.1° |
| H23 | CAI | CAK | H24 | 0.3° | 0.0° |
