9YK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| OBA | CAZ | doub | 1.21Å | 1.25Å | |
| CAF | CAE | doub | 1.38Å | 1.40Å | Aromatic |
| CAF | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | CAG | sing | 1.51Å | 1.40Å | |
| CAH | N | sing | 1.47Å | 1.46Å | |
| CAE | CAQ | sing | 1.38Å | 1.39Å | Aromatic |
| CAG | CAS | doub | 1.39Å | 1.39Å | Aromatic |
| CAJ | N | sing | 1.47Å | 1.48Å | |
| CAJ | CAK | sing | 1.53Å | 1.53Å | |
| CAZ | OBD | sing | 1.34Å | 1.25Å | |
| CAZ | CAT | sing | 1.51Å | 1.54Å | |
| N | CA | sing | 1.47Å | 1.47Å | |
| CAQ | CAR | doub | 1.39Å | 1.39Å | Aromatic |
| CAS | CAR | sing | 1.39Å | 1.38Å | Aromatic |
| CAS | OAY | sing | 1.36Å | 1.35Å | |
| CAT | NAL | sing | 1.47Å | 1.48Å | |
| CAK | NAL | sing | 1.47Å | 1.48Å | |
| CA | C | sing | 1.51Å | 1.53Å | |
| CAR | OAX | sing | 1.36Å | 1.37Å | |
| NAL | CAM | sing | 1.47Å | 1.48Å | |
| C | O | doub | 1.21Å | 1.24Å | |
| C | OXT | sing | 1.34Å | 1.25Å | |
| CAO | CAP | doub | 1.38Å | 1.39Å | Aromatic |
| CAO | CAN | sing | 1.38Å | 1.40Å | Aromatic |
| CAP | CAW | sing | 1.38Å | 1.39Å | Aromatic |
| CBE | SBB | sing | 1.81Å | 1.78Å | |
| CAM | CAN | sing | 1.51Å | 1.41Å | |
| CAN | CAU | doub | 1.39Å | 1.40Å | Aromatic |
| CAW | CAV | doub | 1.38Å | 1.39Å | Aromatic |
| CAU | CAV | sing | 1.39Å | 1.39Å | Aromatic |
| CAU | SBB | sing | 1.76Å | 1.77Å | |
| OAX | H1 | sing | 0.97Å | 0.95Å | |
| OAY | H2 | sing | 0.97Å | 0.95Å | |
| CAQ | H3 | sing | 1.08Å | 1.08Å | |
| CAE | H4 | sing | 1.08Å | 1.08Å | |
| CAF | H5 | sing | 1.08Å | 1.08Å | |
| CAH | H6 | sing | 1.09Å | 1.10Å | |
| CAH | H7 | sing | 1.09Å | 1.10Å | |
| CA | H9 | sing | 1.09Å | 1.10Å | |
| CA | H10 | sing | 1.09Å | 1.10Å | |
| OXT | H11 | sing | 0.97Å | 0.95Å | |
| CAJ | H12 | sing | 1.09Å | 1.10Å | |
| CAJ | H13 | sing | 1.09Å | 1.10Å | |
| CAK | H14 | sing | 1.09Å | 1.10Å | |
| CAK | H15 | sing | 1.09Å | 1.10Å | |
| CAT | H17 | sing | 1.09Å | 1.10Å | |
| CAT | H18 | sing | 1.09Å | 1.10Å | |
| OBD | H19 | sing | 0.97Å | 0.95Å | |
| CAM | H20 | sing | 1.09Å | 1.10Å | |
| CAM | H21 | sing | 1.09Å | 1.10Å | |
| CAO | H22 | sing | 1.08Å | 1.08Å | |
| CAP | H23 | sing | 1.08Å | 1.08Å | |
| CAW | H24 | sing | 1.08Å | 1.08Å | |
| CAV | H25 | sing | 1.08Å | 1.08Å | |
| CBE | H26 | sing | 1.09Å | 1.10Å | |
| CBE | H27 | sing | 1.09Å | 1.10Å | |
| CBE | H28 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| OBA | CAZ | OBD | 125.4° | 120.0° |
| OBA | CAZ | CAT | 116.9° | 120.0° |
| CAE | CAF | CAG | 120.2° | 120.1° |
| CAF | CAE | CAQ | 120.4° | 120.2° |
| CAF | CAE | H4 | 119.8° | 119.9° |
| CAE | CAF | H5 | 119.9° | 119.9° |
| CAF | CAG | CAH | 119.2° | 120.0° |
| CAF | CAG | CAS | 118.2° | 120.0° |
| CAG | CAF | H5 | 119.9° | 120.0° |
| CAG | CAH | N | 113.7° | 109.5° |
| CAH | CAG | CAS | 122.6° | 120.0° |
| CAG | CAH | H6 | 108.4° | 109.5° |
| CAG | CAH | H7 | 108.4° | 109.5° |
| CAH | N | CAJ | 106.3° | 111.0° |
| CAH | N | CA | 108.2° | 110.9° |
| N | CAH | H6 | 108.4° | 109.5° |
| N | CAH | H7 | 108.4° | 109.5° |
| CAE | CAQ | CAR | 119.7° | 120.0° |
| CAE | CAQ | H3 | 120.2° | 120.0° |
| CAQ | CAE | H4 | 119.8° | 119.9° |
| CAG | CAS | CAR | 122.1° | 119.8° |
| CAG | CAS | OAY | 120.4° | 120.1° |
| N | CAJ | CAK | 113.2° | 109.5° |
| CAJ | N | CA | 109.5° | 111.0° |
| N | CAJ | H12 | 108.5° | 109.5° |
| N | CAJ | H13 | 108.5° | 109.5° |
| CAJ | CAK | NAL | 113.6° | 109.5° |
| CAK | CAJ | H12 | 108.5° | 109.5° |
| CAK | CAJ | H13 | 108.5° | 109.5° |
| CAJ | CAK | H14 | 108.4° | 109.5° |
| CAJ | CAK | H15 | 108.4° | 109.5° |
| OBD | CAZ | CAT | 117.7° | 120.0° |
| CAZ | OBD | H19 | 109.5° | 117.0° |
| CAZ | CAT | NAL | 111.4° | 109.4° |
| CAZ | CAT | H17 | 109.0° | 109.4° |
| CAZ | CAT | H18 | 109.0° | 109.5° |
| N | CA | C | 109.2° | 109.5° |
| N | CA | H9 | 109.5° | 109.5° |
| N | CA | H10 | 109.6° | 109.4° |
| CAQ | CAR | CAS | 119.3° | 119.9° |
| CAQ | CAR | OAX | 123.6° | 120.1° |
| CAR | CAQ | H3 | 120.1° | 120.0° |
| CAR | CAS | OAY | 117.5° | 120.1° |
| CAS | CAR | OAX | 117.1° | 120.1° |
| CAS | OAY | H2 | 109.5° | 114.0° |
| CAT | NAL | CAK | 112.9° | 111.0° |
| CAT | NAL | CAM | 111.6° | 111.0° |
| NAL | CAT | H17 | 109.0° | 109.5° |
| NAL | CAT | H18 | 109.0° | 109.5° |
| CAK | NAL | CAM | 112.0° | 111.0° |
| NAL | CAK | H14 | 108.4° | 109.5° |
| NAL | CAK | H15 | 108.4° | 109.5° |
| CA | C | O | 117.0° | 120.0° |
| CA | C | OXT | 117.3° | 120.0° |
| C | CA | H9 | 109.5° | 109.5° |
| C | CA | H10 | 109.5° | 109.5° |
| CAR | OAX | H1 | 109.5° | 114.0° |
| NAL | CAM | CAN | 118.9° | 109.5° |
| NAL | CAM | H20 | 107.1° | 109.5° |
| NAL | CAM | H21 | 107.1° | 109.5° |
| O | C | OXT | 125.8° | 120.0° |
| C | OXT | H11 | 109.5° | 117.0° |
| CAP | CAO | CAN | 120.8° | 120.1° |
| CAO | CAP | CAW | 120.3° | 120.1° |
| CAP | CAO | H22 | 119.6° | 119.9° |
| CAO | CAP | H23 | 119.9° | 120.0° |
| CAO | CAN | CAM | 121.0° | 120.0° |
| CAO | CAN | CAU | 118.6° | 119.9° |
| CAN | CAO | H22 | 119.6° | 120.0° |
| CAP | CAW | CAV | 119.3° | 120.1° |
| CAW | CAP | H23 | 119.8° | 119.9° |
| CAP | CAW | H24 | 120.4° | 120.0° |
| CBE | SBB | CAU | 99.6° | 103.0° |
| SBB | CBE | H26 | 109.5° | 109.5° |
| SBB | CBE | H27 | 109.5° | 109.5° |
| SBB | CBE | H28 | 109.5° | 109.5° |
| CAM | CAN | CAU | 120.4° | 120.0° |
| CAN | CAM | H20 | 107.1° | 109.4° |
| CAN | CAM | H21 | 107.0° | 109.5° |
| CAN | CAU | CAV | 120.4° | 119.8° |
| CAN | CAU | SBB | 121.0° | 120.1° |
| CAW | CAV | CAU | 120.6° | 119.9° |
| CAV | CAW | H24 | 120.3° | 120.0° |
| CAW | CAV | H25 | 119.7° | 120.0° |
| CAV | CAU | SBB | 118.6° | 120.1° |
| CAU | CAV | H25 | 119.7° | 120.0° |
| H6 | CAH | H7 | 109.5° | 109.4° |
| H9 | CA | H10 | 109.5° | 109.4° |
| H12 | CAJ | H13 | 109.5° | 109.5° |
| H14 | CAK | H15 | 109.4° | 109.4° |
| H17 | CAT | H18 | 109.4° | 109.5° |
| H20 | CAM | H21 | 109.4° | 109.5° |
| H26 | CBE | H27 | 109.4° | 109.4° |
| H26 | CBE | H28 | 109.5° | 109.5° |
| H27 | CBE | H28 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| OBA | CAZ | OBD | CAT | 179.4° | 180.0° |
| OBA | CAZ | CAT | NAL | 153.3° | 5.6° |
| OBA | CAZ | CAT | H17 | 86.4° | 114.4° |
| OBA | CAZ | CAT | H18 | 33.0° | 125.6° |
| OBA | CAZ | OBD | H19 | 0.0° | 0.1° |
| CAE | CAF | CAG | H5 | 180.0° | 179.8° |
| CAE | CAF | CAG | CAH | 178.9° | 180.0° |
| CAF | CAE | CAQ | H4 | 180.0° | 180.0° |
| CAE | CAF | CAG | CAS | 0.4° | 0.1° |
| CAF | CAE | CAQ | CAR | 0.1° | 0.0° |
| CAF | CAE | CAQ | H3 | 179.9° | 179.9° |
| CAF | CAG | CAH | CAS | 178.4° | 179.9° |
| CAF | CAG | CAH | N | 126.0° | 92.2° |
| CAG | CAF | CAE | CAQ | 0.3° | 0.2° |
| CAF | CAG | CAS | CAR | 0.3° | 0.1° |
| CAF | CAG | CAS | OAY | 179.8° | 179.9° |
| CAG | CAF | CAE | H4 | 179.7° | 179.8° |
| CAF | CAG | CAH | H6 | 113.4° | 27.8° |
| CAF | CAG | CAH | H7 | 5.4° | 147.7° |
| CAG | CAH | N | H6 | 120.6° | 120.0° |
| CAG | CAH | N | H7 | 120.6° | 120.1° |
| CAG | CAH | N | CAJ | 179.7° | 162.3° |
| CAG | CAH | N | CA | 62.8° | 73.9° |
| CAH | CAG | CAS | CAR | 178.7° | 179.7° |
| CAH | CAG | CAS | OAY | 1.4° | 0.2° |
| CAH | CAG | CAF | H5 | 1.2° | 0.2° |
| CAG | CAH | H6 | H7 | 118.0° | 120.0° |
| N | CAH | CAG | CAS | 55.6° | 87.9° |
| CAH | N | CAJ | CA | 116.7° | 123.9° |
| CAH | N | CAJ | CAK | 162.1° | 163.9° |
| CAH | N | CA | C | 144.8° | 62.7° |
| N | CAH | H6 | H7 | 118.1° | 120.0° |
| CAH | N | CA | H9 | 95.3° | 57.3° |
| CAH | N | CA | H10 | 24.8° | 177.3° |
| CAH | N | CAJ | H12 | 41.6° | 43.9° |
| CAH | N | CAJ | H13 | 77.3° | 76.1° |
| CAE | CAQ | CAR | H3 | 180.0° | 179.9° |
| CAE | CAQ | CAR | CAS | 0.0° | 0.3° |
| CAE | CAQ | CAR | OAX | 179.9° | 180.0° |
| CAQ | CAE | CAF | H5 | 179.7° | 180.0° |
| CAG | CAS | CAR | CAQ | 0.1° | 0.3° |
| CAG | CAS | CAR | OAY | 179.9° | 180.0° |
| CAG | CAS | CAR | OAX | 179.8° | 180.0° |
| CAG | CAS | OAY | H2 | 180.0° | 96.5° |
| CAS | CAG | CAF | H5 | 179.6° | 180.0° |
| CAS | CAG | CAH | H6 | 65.0° | 152.0° |
| CAS | CAG | CAH | H7 | 176.2° | 32.1° |
| N | CAJ | CAK | H12 | 120.5° | 120.0° |
| N | CAJ | CAK | H13 | 120.5° | 120.0° |
| N | CAJ | CAK | NAL | 58.1° | 176.7° |
| CAJ | N | CA | C | 99.7° | 61.2° |
| CAJ | N | CAH | H6 | 59.1° | 42.2° |
| CAJ | N | CAH | H7 | 59.7° | 77.7° |
| CAJ | N | CA | H9 | 20.3° | 178.8° |
| CAJ | N | CA | H10 | 140.3° | 58.9° |
| N | CAJ | H12 | H13 | 118.3° | 120.0° |
| N | CAJ | CAK | H14 | 178.7° | 56.6° |
| N | CAJ | CAK | H15 | 62.5° | 63.3° |
| CAK | CAJ | N | CA | 81.1° | 72.2° |
| CAJ | CAK | NAL | CAT | 81.0° | 66.1° |
| CAJ | CAK | NAL | H14 | 120.6° | 120.0° |
| CAJ | CAK | NAL | H15 | 120.6° | 120.0° |
| CAJ | CAK | NAL | CAM | 152.1° | 170.0° |
| CAK | CAJ | H12 | H13 | 118.3° | 120.0° |
| CAJ | CAK | H14 | H15 | 118.1° | 120.0° |
| OBD | CAZ | CAT | NAL | 26.1° | 174.5° |
| OBD | CAZ | CAT | H17 | 94.1° | 65.5° |
| OBD | CAZ | CAT | H18 | 146.5° | 54.5° |
| CAZ | CAT | NAL | H17 | 120.3° | 120.0° |
| CAZ | CAT | NAL | H18 | 120.3° | 120.0° |
| CAZ | CAT | NAL | CAK | 86.9° | 164.3° |
| CAZ | CAT | NAL | CAM | 145.9° | 71.7° |
| CAZ | CAT | H17 | H18 | 119.1° | 120.0° |
| CAT | CAZ | OBD | H19 | 179.4° | 180.0° |
| N | CA | C | H9 | 119.9° | 120.0° |
| N | CA | C | H10 | 120.0° | 120.0° |
| N | CA | C | O | 12.2° | 4.5° |
| N | CA | C | OXT | 166.8° | 175.5° |
| CA | N | CAH | H6 | 176.6° | 166.1° |
| CA | N | CAH | H7 | 57.9° | 46.2° |
| N | CA | H9 | H10 | 120.1° | 119.9° |
| CA | N | CAJ | H12 | 158.3° | 167.8° |
| CA | N | CAJ | H13 | 39.4° | 47.8° |
| CAQ | CAR | CAS | OAX | 179.9° | 179.7° |
| CAQ | CAR | CAS | OAY | 180.0° | 179.7° |
| CAQ | CAR | OAX | H1 | 180.0° | 90.3° |
| CAR | CAQ | CAE | H4 | 179.9° | 180.0° |
| CAS | CAR | OAX | H1 | 0.1° | 90.0° |
| CAR | CAS | OAY | H2 | 0.1° | 83.5° |
| CAS | CAR | CAQ | H3 | 180.0° | 179.6° |
| OAY | CAS | CAR | OAX | 0.1° | 0.0° |
| CAT | NAL | CAK | CAM | 126.9° | 123.9° |
| CAT | NAL | CAM | CAN | 47.4° | 172.2° |
| CAT | NAL | CAK | H14 | 39.6° | 54.0° |
| CAT | NAL | CAK | H15 | 158.4° | 173.9° |
| NAL | CAT | H17 | H18 | 119.1° | 120.1° |
| CAT | NAL | CAM | H20 | 168.7° | 52.2° |
| CAT | NAL | CAM | H21 | 73.9° | 67.8° |
| CAK | NAL | CAM | CAN | 80.3° | 63.9° |
| NAL | CAK | CAJ | H12 | 62.5° | 63.3° |
| NAL | CAK | CAJ | H13 | 178.6° | 56.7° |
| NAL | CAK | H14 | H15 | 118.1° | 120.0° |
| CAK | NAL | CAT | H17 | 152.8° | 44.4° |
| CAK | NAL | CAT | H18 | 33.4° | 75.7° |
| CAK | NAL | CAM | H20 | 41.1° | 176.1° |
| CAK | NAL | CAM | H21 | 158.4° | 56.1° |
| CA | C | O | OXT | 179.0° | 180.0° |
| C | CA | H9 | H10 | 120.1° | 120.0° |
| CA | C | OXT | H11 | 179.0° | 180.0° |
| OAX | CAR | CAQ | H3 | 0.1° | 0.0° |
| NAL | CAM | CAN | CAO | 75.6° | 101.6° |
| NAL | CAM | CAN | H20 | 121.4° | 120.0° |
| NAL | CAM | CAN | H21 | 121.3° | 120.0° |
| NAL | CAM | CAN | CAU | 107.5° | 78.2° |
| CAM | NAL | CAK | H14 | 87.3° | 70.0° |
| CAM | NAL | CAK | H15 | 31.4° | 50.0° |
| CAM | NAL | CAT | H17 | 25.6° | 168.3° |
| CAM | NAL | CAT | H18 | 93.8° | 48.3° |
| NAL | CAM | H20 | H21 | 115.8° | 120.0° |
| O | C | CA | H9 | 132.1° | 115.5° |
| O | C | CA | H10 | 107.8° | 124.5° |
| O | C | OXT | H11 | 0.0° | 0.0° |
| OXT | C | CA | H9 | 46.9° | 64.4° |
| OXT | C | CA | H10 | 73.2° | 55.6° |
| CAP | CAO | CAN | H22 | 180.0° | 180.0° |
| CAO | CAP | CAW | H23 | 180.0° | 180.0° |
| CAP | CAO | CAN | CAM | 178.9° | 180.0° |
| CAP | CAO | CAN | CAU | 2.0° | 0.3° |
| CAO | CAP | CAW | CAV | 0.2° | 0.0° |
| CAO | CAP | CAW | H24 | 179.9° | 180.0° |
| CAN | CAO | CAP | CAW | 1.2° | 0.0° |
| CAO | CAN | CAM | CAU | 176.9° | 179.7° |
| CAO | CAN | CAU | CAV | 1.8° | 0.6° |
| CAO | CAN | CAU | SBB | 179.1° | 179.8° |
| CAO | CAN | CAM | H20 | 45.7° | 138.4° |
| CAO | CAN | CAM | H21 | 163.0° | 18.5° |
| CAN | CAO | CAP | H23 | 178.8° | 180.0° |
| CAP | CAW | CAV | H24 | 180.0° | 179.9° |
| CAP | CAW | CAV | CAU | 0.1° | 0.4° |
| CAW | CAP | CAO | H22 | 178.8° | 180.0° |
| CAP | CAW | CAV | H25 | 179.9° | 180.0° |
| CBE | SBB | CAU | CAN | 117.0° | 180.0° |
| CBE | SBB | CAU | CAV | 62.1° | 0.3° |
| SBB | CBE | H26 | H27 | 120.0° | 120.0° |
| SBB | CBE | H26 | H28 | 120.0° | 120.1° |
| SBB | CBE | H27 | H28 | 120.0° | 120.0° |
| CAM | CAN | CAU | CAV | 178.8° | 179.7° |
| CAM | CAN | CAU | SBB | 2.1° | 0.0° |
| CAN | CAM | H20 | H21 | 115.7° | 120.0° |
| CAM | CAN | CAO | H22 | 1.1° | 0.1° |
| CAN | CAU | CAV | CAW | 0.9° | 0.7° |
| CAN | CAU | CAV | SBB | 179.1° | 179.6° |
| CAU | CAN | CAM | H20 | 131.1° | 41.9° |
| CAU | CAN | CAM | H21 | 13.8° | 161.8° |
| CAU | CAN | CAO | H22 | 178.0° | 179.8° |
| CAN | CAU | CAV | H25 | 179.1° | 179.8° |
| CAW | CAV | CAU | H25 | 180.0° | 179.6° |
| CAW | CAV | CAU | SBB | 180.0° | 179.7° |
| CAV | CAW | CAP | H23 | 179.8° | 179.9° |
| CAU | CAV | CAW | H24 | 180.0° | 179.7° |
| SBB | CAU | CAV | H25 | 0.0° | 0.1° |
| CAU | SBB | CBE | H26 | 180.0° | 60.0° |
| CAU | SBB | CBE | H27 | 60.0° | 60.0° |
| CAU | SBB | CBE | H28 | 60.0° | 180.0° |
| H3 | CAQ | CAE | H4 | 0.1° | 0.1° |
| H4 | CAE | CAF | H5 | 0.3° | 0.1° |
| H12 | CAJ | CAK | H14 | 58.2° | 176.6° |
| H12 | CAJ | CAK | H15 | 176.9° | 56.7° |
| H13 | CAJ | CAK | H14 | 60.7° | 63.4° |
| H13 | CAJ | CAK | H15 | 58.0° | 176.7° |
| H22 | CAO | CAP | H23 | 1.1° | 0.0° |
| H23 | CAP | CAW | H24 | 0.1° | 0.0° |
| H24 | CAW | CAV | H25 | 0.0° | 0.1° |
| H26 | CBE | H27 | H28 | 120.0° | 120.0° |
