17K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAJ | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| OAE | SBE | doub | 1.42Å | 1.50Å | |
| CAI | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CAN | CAY | doub | 1.38Å | 1.40Å | Aromatic |
| OAF | SBE | sing | 1.52Å | 1.50Å | |
| SBE | CB | sing | 1.81Å | 1.82Å | |
| OAD | CAX | doub | 1.21Å | 1.23Å | |
| CG1 | OAV | sing | 1.45Å | 1.42Å | |
| CG1 | CB | sing | 1.53Å | 1.53Å | |
| CAK | CAO | doub | 1.38Å | 1.39Å | Aromatic |
| CAY | CAO | sing | 1.38Å | 1.39Å | Aromatic |
| CAY | CAS | sing | 1.51Å | 1.52Å | |
| CAX | OAV | sing | 1.34Å | 1.35Å | |
| CAX | CAS | sing | 1.51Å | 1.53Å | |
| CB | CG2 | sing | 1.53Å | 1.55Å | |
| CB | CA | sing | 1.53Å | 1.54Å | |
| CA | N | sing | 1.47Å | 1.49Å | |
| CA | C | sing | 1.51Å | 1.55Å | |
| CAQ | CAM | doub | 1.34Å | 1.39Å | Aromatic |
| CAQ | NBD | sing | 1.38Å | 1.41Å | Aromatic |
| N | CBA | sing | 1.38Å | 1.34Å | |
| O | C | doub | 1.21Å | 1.26Å | |
| CAM | CAL | sing | 1.41Å | 1.39Å | Aromatic |
| C | OXT | sing | 1.34Å | 1.25Å | |
| NBD | CBA | sing | 1.36Å | 1.39Å | Aromatic |
| NBD | CBB | sing | 1.39Å | 1.42Å | Aromatic |
| CBA | CAZ | doub | 1.40Å | 1.38Å | Aromatic |
| CAL | CAP | doub | 1.36Å | 1.40Å | Aromatic |
| OAB | CAH | doub | 1.21Å | 1.23Å | |
| CBB | CAP | sing | 1.42Å | 1.40Å | Aromatic |
| CBB | CAR | doub | 1.36Å | 1.36Å | Aromatic |
| CAZ | CAH | sing | 1.42Å | 1.52Å | |
| CAZ | CAR | sing | 1.42Å | 1.35Å | Aromatic |
| CAN | H1 | sing | 1.08Å | 1.08Å | |
| CAJ | H2 | sing | 1.08Å | 1.08Å | |
| CAI | H3 | sing | 1.08Å | 1.08Å | |
| CAK | H4 | sing | 1.08Å | 1.08Å | |
| CAO | H5 | sing | 1.08Å | 1.08Å | |
| CAS | H6 | sing | 1.09Å | 1.10Å | |
| CAS | H7 | sing | 1.09Å | 1.10Å | |
| CG1 | H8 | sing | 1.09Å | 1.10Å | |
| CG1 | H9 | sing | 1.09Å | 1.10Å | |
| OAF | H11 | sing | 0.97Å | 0.95Å | |
| CG2 | H12 | sing | 1.09Å | 1.10Å | |
| CG2 | H13 | sing | 1.09Å | 1.10Å | |
| CG2 | H14 | sing | 1.09Å | 1.10Å | |
| CA | H15 | sing | 1.09Å | 1.10Å | |
| OXT | H16 | sing | 0.97Å | 0.95Å | |
| N | H17 | sing | 1.01Å | 1.00Å | |
| CAQ | H18 | sing | 1.08Å | 1.08Å | |
| CAM | H19 | sing | 1.08Å | 1.08Å | |
| CAL | H20 | sing | 1.08Å | 1.08Å | |
| CAP | H21 | sing | 1.08Å | 1.08Å | |
| CAR | H22 | sing | 1.08Å | 1.08Å | |
| CAH | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAI | CAJ | CAN | 119.6° | 120.0° |
| CAJ | CAI | CAK | 121.3° | 119.9° |
| CAI | CAJ | H2 | 120.2° | 119.9° |
| CAJ | CAI | H3 | 119.4° | 120.0° |
| CAJ | CAN | CAY | 118.9° | 120.0° |
| CAJ | CAN | H1 | 120.6° | 120.0° |
| CAN | CAJ | H2 | 120.2° | 120.0° |
| OAE | SBE | OAF | 109.9° | 103.1° |
| OAE | SBE | CB | 104.1° | 109.5° |
| CAI | CAK | CAO | 119.3° | 120.0° |
| CAK | CAI | H3 | 119.4° | 120.0° |
| CAI | CAK | H4 | 120.3° | 119.9° |
| CAN | CAY | CAO | 121.6° | 120.0° |
| CAN | CAY | CAS | 120.2° | 120.0° |
| CAY | CAN | H1 | 120.6° | 120.0° |
| OAF | SBE | CB | 106.2° | 103.0° |
| SBE | OAF | H11 | 109.5° | 114.0° |
| SBE | CB | CG1 | 106.6° | 109.5° |
| SBE | CB | CG2 | 108.9° | 109.5° |
| SBE | CB | CA | 106.2° | 109.5° |
| OAD | CAX | OAV | 121.8° | 120.0° |
| OAD | CAX | CAS | 122.5° | 120.0° |
| OAV | CG1 | CB | 105.4° | 109.5° |
| CG1 | OAV | CAX | 119.9° | 117.0° |
| OAV | CG1 | H8 | 110.5° | 109.5° |
| OAV | CG1 | H9 | 110.5° | 109.5° |
| CG1 | CB | CG2 | 112.7° | 109.5° |
| CG1 | CB | CA | 108.6° | 109.5° |
| CB | CG1 | H8 | 110.5° | 109.5° |
| CB | CG1 | H9 | 110.5° | 109.5° |
| CAK | CAO | CAY | 119.4° | 120.0° |
| CAO | CAK | H4 | 120.3° | 120.0° |
| CAK | CAO | H5 | 120.3° | 120.1° |
| CAO | CAY | CAS | 118.2° | 120.0° |
| CAY | CAO | H5 | 120.3° | 119.9° |
| CAY | CAS | CAX | 110.0° | 109.5° |
| CAY | CAS | H6 | 109.3° | 109.5° |
| CAY | CAS | H7 | 109.3° | 109.5° |
| OAV | CAX | CAS | 115.7° | 120.0° |
| CAX | CAS | H6 | 109.3° | 109.5° |
| CAX | CAS | H7 | 109.3° | 109.5° |
| CG2 | CB | CA | 113.4° | 109.5° |
| CB | CG2 | H12 | 109.5° | 109.4° |
| CB | CG2 | H13 | 109.4° | 109.5° |
| CB | CG2 | H14 | 109.5° | 109.5° |
| CB | CA | N | 111.3° | 109.5° |
| CB | CA | C | 113.9° | 109.5° |
| CB | CA | H15 | 105.8° | 109.4° |
| N | CA | C | 112.9° | 109.5° |
| CA | N | CBA | 119.3° | 111.0° |
| N | CA | H15 | 106.4° | 109.4° |
| CA | N | H17 | 107.0° | 111.0° |
| CA | C | O | 115.5° | 120.0° |
| CA | C | OXT | 117.8° | 120.0° |
| C | CA | H15 | 105.7° | 109.5° |
| CAM | CAQ | NBD | 118.5° | 120.7° |
| CAQ | CAM | CAL | 121.4° | 120.6° |
| CAM | CAQ | H18 | 120.7° | 119.6° |
| CAQ | CAM | H19 | 119.3° | 119.7° |
| CAQ | NBD | CBA | 132.7° | 131.3° |
| CAQ | NBD | CBB | 120.7° | 119.8° |
| NBD | CAQ | H18 | 120.8° | 119.7° |
| N | CBA | NBD | 126.7° | 125.9° |
| N | CBA | CAZ | 126.5° | 125.9° |
| CBA | N | H17 | 107.0° | 111.1° |
| O | C | OXT | 126.7° | 120.0° |
| CAM | CAL | CAP | 120.2° | 119.9° |
| CAL | CAM | H19 | 119.3° | 119.7° |
| CAM | CAL | H20 | 119.9° | 120.0° |
| C | OXT | H16 | 109.5° | 117.0° |
| CBA | NBD | CBB | 106.5° | 108.9° |
| NBD | CBA | CAZ | 106.8° | 108.2° |
| NBD | CBB | CAP | 119.3° | 119.6° |
| NBD | CBB | CAR | 108.2° | 108.6° |
| CBA | CAZ | CAH | 122.4° | 126.5° |
| CBA | CAZ | CAR | 110.2° | 107.0° |
| CAL | CAP | CBB | 119.8° | 119.4° |
| CAP | CAL | H20 | 119.9° | 120.1° |
| CAL | CAP | H21 | 120.1° | 120.3° |
| OAB | CAH | CAZ | 122.4° | 120.0° |
| OAB | CAH | H23 | 118.8° | 120.0° |
| CAP | CBB | CAR | 132.5° | 131.8° |
| CBB | CAP | H21 | 120.1° | 120.3° |
| CBB | CAR | CAZ | 108.4° | 107.3° |
| CBB | CAR | H22 | 125.8° | 126.3° |
| CAH | CAZ | CAR | 127.5° | 126.5° |
| CAZ | CAH | H23 | 118.8° | 120.0° |
| CAZ | CAR | H22 | 125.8° | 126.3° |
| H6 | CAS | H7 | 109.5° | 109.4° |
| H8 | CG1 | H9 | 109.5° | 109.4° |
| H12 | CG2 | H13 | 109.5° | 109.4° |
| H12 | CG2 | H14 | 109.5° | 109.5° |
| H13 | CG2 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAI | CAJ | CAN | H2 | 180.0° | 179.9° |
| CAJ | CAI | CAK | H3 | 180.0° | 179.9° |
| CAI | CAJ | CAN | CAY | 0.1° | 0.0° |
| CAJ | CAI | CAK | CAO | 0.2° | 0.0° |
| CAI | CAJ | CAN | H1 | 179.9° | 179.7° |
| CAJ | CAI | CAK | H4 | 179.8° | 179.9° |
| CAN | CAJ | CAI | CAK | 0.2° | 0.0° |
| CAJ | CAN | CAY | H1 | 180.0° | 179.7° |
| CAJ | CAN | CAY | CAO | 0.3° | 0.1° |
| CAJ | CAN | CAY | CAS | 179.8° | 179.7° |
| CAN | CAJ | CAI | H3 | 179.8° | 179.9° |
| OAE | SBE | OAF | CB | 112.1° | 113.9° |
| OAE | SBE | CB | CG1 | 56.6° | 49.1° |
| OAE | SBE | CB | CG2 | 65.2° | 70.9° |
| OAE | SBE | CB | CA | 172.2° | 169.1° |
| OAE | SBE | OAF | H11 | 0.0° | 66.1° |
| CAI | CAK | CAO | H4 | 180.0° | 180.0° |
| CAI | CAK | CAO | CAY | 0.5° | 0.1° |
| CAK | CAI | CAJ | H2 | 179.8° | 179.9° |
| CAI | CAK | CAO | H5 | 179.5° | 180.0° |
| CAN | CAY | CAO | CAK | 0.6° | 0.1° |
| CAN | CAY | CAO | CAS | 179.5° | 179.7° |
| CAN | CAY | CAS | CAX | 76.9° | 90.0° |
| CAY | CAN | CAJ | H2 | 179.9° | 179.9° |
| CAN | CAY | CAO | H5 | 179.4° | 180.0° |
| CAN | CAY | CAS | H6 | 43.2° | 150.0° |
| CAN | CAY | CAS | H7 | 163.0° | 30.1° |
| OAF | SBE | CB | CG1 | 59.4° | 60.0° |
| OAF | SBE | CB | CG2 | 178.7° | 180.0° |
| OAF | SBE | CB | CA | 56.2° | 60.0° |
| SBE | CB | CG1 | OAV | 150.1° | 60.0° |
| SBE | CB | CG1 | CG2 | 119.5° | 120.0° |
| SBE | CB | CG1 | CA | 114.0° | 120.0° |
| SBE | CB | CG2 | CA | 118.1° | 120.0° |
| SBE | CB | CA | N | 56.0° | 65.0° |
| SBE | CB | CA | C | 175.0° | 175.0° |
| SBE | CB | CG1 | H8 | 90.5° | 180.0° |
| SBE | CB | CG1 | H9 | 30.8° | 60.0° |
| CB | SBE | OAF | H11 | 112.1° | 180.0° |
| SBE | CB | CG2 | H12 | 180.0° | 179.9° |
| SBE | CB | CG2 | H13 | 60.0° | 60.0° |
| SBE | CB | CG2 | H14 | 60.0° | 60.0° |
| SBE | CB | CA | H15 | 59.2° | 55.0° |
| OAD | CAX | OAV | CG1 | 6.1° | 0.0° |
| OAD | CAX | CAS | CAY | 35.6° | 0.0° |
| OAD | CAX | OAV | CAS | 179.9° | 180.0° |
| OAD | CAX | CAS | H6 | 155.7° | 120.0° |
| OAD | CAX | CAS | H7 | 84.4° | 120.0° |
| OAV | CG1 | CB | H8 | 119.3° | 120.0° |
| OAV | CG1 | CB | H9 | 119.4° | 120.0° |
| CG1 | OAV | CAX | CAS | 173.7° | 180.0° |
| OAV | CG1 | CB | CG2 | 30.7° | 60.0° |
| OAV | CG1 | CB | CA | 95.8° | 180.0° |
| OAV | CG1 | H8 | H9 | 121.9° | 120.0° |
| CB | CG1 | OAV | CAX | 154.9° | 180.0° |
| CG1 | CB | CG2 | CA | 123.9° | 120.0° |
| CG1 | CB | CA | N | 170.2° | 175.0° |
| CG1 | CB | CA | C | 60.7° | 54.9° |
| CB | CG1 | H8 | H9 | 121.9° | 120.0° |
| CG1 | CB | CG2 | H12 | 61.9° | 60.1° |
| CG1 | CB | CG2 | H13 | 178.1° | 180.0° |
| CG1 | CB | CG2 | H14 | 58.1° | 60.0° |
| CG1 | CB | CA | H15 | 55.0° | 65.1° |
| CAK | CAO | CAY | H5 | 180.0° | 179.9° |
| CAK | CAO | CAY | CAS | 179.9° | 179.8° |
| CAO | CAK | CAI | H3 | 179.8° | 180.0° |
| CAO | CAY | CAS | CAX | 102.5° | 90.3° |
| CAO | CAY | CAN | H1 | 179.7° | 179.6° |
| CAY | CAO | CAK | H4 | 179.5° | 179.9° |
| CAO | CAY | CAS | H6 | 137.3° | 29.7° |
| CAO | CAY | CAS | H7 | 17.5° | 149.6° |
| CAY | CAS | CAX | OAV | 144.5° | 180.0° |
| CAY | CAS | CAX | H6 | 120.1° | 120.0° |
| CAY | CAS | CAX | H7 | 120.1° | 120.0° |
| CAS | CAY | CAN | H1 | 0.2° | 0.1° |
| CAS | CAY | CAO | H5 | 0.1° | 0.3° |
| CAY | CAS | H6 | H7 | 119.7° | 120.0° |
| OAV | CAX | CAS | H6 | 24.4° | 60.0° |
| OAV | CAX | CAS | H7 | 95.4° | 60.0° |
| CAX | OAV | CG1 | H8 | 35.5° | 60.0° |
| CAX | OAV | CG1 | H9 | 85.8° | 60.0° |
| CAX | CAS | H6 | H7 | 119.7° | 120.0° |
| CG2 | CB | CA | N | 63.7° | 55.0° |
| CG2 | CB | CA | C | 65.4° | 65.0° |
| CG2 | CB | CG1 | H8 | 150.0° | 60.0° |
| CG2 | CB | CG1 | H9 | 88.7° | 180.0° |
| CB | CG2 | H12 | H13 | 120.0° | 119.9° |
| CB | CG2 | H12 | H14 | 120.0° | 120.0° |
| CB | CG2 | H13 | H14 | 120.0° | 120.0° |
| CG2 | CB | CA | H15 | 178.9° | 175.0° |
| CB | CA | N | C | 129.6° | 120.0° |
| CB | CA | N | H15 | 114.8° | 119.9° |
| CB | CA | C | H15 | 115.7° | 120.0° |
| CB | CA | N | CBA | 168.6° | 137.1° |
| CB | CA | C | O | 91.7° | 120.0° |
| CB | CA | C | OXT | 87.8° | 60.0° |
| CA | CB | CG1 | H8 | 23.5° | 59.9° |
| CA | CB | CG1 | H9 | 144.8° | 60.0° |
| CA | CB | CG2 | H12 | 61.9° | 59.9° |
| CA | CB | CG2 | H13 | 58.1° | 60.0° |
| CA | CB | CG2 | H14 | 178.0° | 180.0° |
| CB | CA | N | H17 | 47.2° | 13.1° |
| N | CA | C | H15 | 116.0° | 120.0° |
| CA | N | CBA | H17 | 121.4° | 124.0° |
| N | CA | C | O | 140.0° | 0.0° |
| N | CA | C | OXT | 40.5° | 180.0° |
| CA | N | CBA | NBD | 50.9° | 23.3° |
| CA | N | CBA | CAZ | 129.1° | 156.5° |
| C | CA | N | CBA | 61.8° | 102.9° |
| CA | C | O | OXT | 179.4° | 180.0° |
| CA | C | OXT | H16 | 179.4° | 180.0° |
| C | CA | N | H17 | 176.8° | 133.1° |
| CAM | CAQ | NBD | H18 | 180.0° | 180.0° |
| CAQ | CAM | CAL | H19 | 180.0° | 179.9° |
| CAM | CAQ | NBD | CBA | 179.1° | 180.0° |
| CAM | CAQ | NBD | CBB | 0.9° | 0.0° |
| CAQ | CAM | CAL | CAP | 0.5° | 0.0° |
| CAQ | CAM | CAL | H20 | 179.5° | 179.9° |
| CAQ | NBD | CBA | N | 1.7° | 0.0° |
| NBD | CAQ | CAM | CAL | 0.1° | 0.1° |
| CAQ | NBD | CBA | CBB | 178.4° | 180.0° |
| CAQ | NBD | CBA | CAZ | 178.3° | 179.8° |
| CAQ | NBD | CBB | CAP | 1.4° | 0.0° |
| CAQ | NBD | CBB | CAR | 178.6° | 180.0° |
| NBD | CAQ | CAM | H19 | 179.9° | 179.9° |
| N | CBA | NBD | CAZ | 180.0° | 179.8° |
| N | CBA | NBD | CBB | 179.9° | 180.0° |
| N | CBA | CAZ | CAH | 0.8° | 0.1° |
| N | CBA | CAZ | CAR | 179.9° | 179.8° |
| CBA | N | CA | H15 | 53.8° | 17.1° |
| O | C | CA | H15 | 24.0° | 120.0° |
| O | C | OXT | H16 | 0.0° | 0.1° |
| CAM | CAL | CAP | H20 | 180.0° | 180.0° |
| CAM | CAL | CAP | CBB | 0.0° | 0.0° |
| CAL | CAM | CAQ | H18 | 180.0° | 180.0° |
| CAM | CAL | CAP | H21 | 180.0° | 180.0° |
| OXT | C | CA | H15 | 156.5° | 60.0° |
| CBA | NBD | CBB | CAP | 179.9° | 180.0° |
| CBA | NBD | CBB | CAR | 0.0° | 0.0° |
| NBD | CBA | CAZ | CAH | 179.2° | 179.7° |
| NBD | CBA | CAZ | CAR | 0.2° | 0.4° |
| NBD | CBA | N | H17 | 70.5° | 147.2° |
| CBA | NBD | CAQ | H18 | 0.8° | 0.0° |
| CBB | NBD | CBA | CAZ | 0.1° | 0.3° |
| NBD | CBB | CAP | CAL | 1.0° | 0.0° |
| NBD | CBB | CAP | CAR | 179.9° | 180.0° |
| NBD | CBB | CAR | CAZ | 0.1° | 0.2° |
| CBB | NBD | CAQ | H18 | 179.1° | 180.0° |
| NBD | CBB | CAP | H21 | 179.0° | 180.0° |
| NBD | CBB | CAR | H22 | 179.9° | 180.0° |
| CBA | CAZ | CAH | OAB | 10.2° | 0.0° |
| CBA | CAZ | CAR | CBB | 0.1° | 0.4° |
| CBA | CAZ | CAH | CAR | 179.2° | 179.9° |
| CAZ | CBA | N | H17 | 109.5° | 32.5° |
| CBA | CAZ | CAR | H22 | 179.8° | 179.8° |
| CBA | CAZ | CAH | H23 | 169.8° | 180.0° |
| CAL | CAP | CBB | H21 | 180.0° | 180.0° |
| CAL | CAP | CBB | CAR | 179.1° | 180.0° |
| CAP | CAL | CAM | H19 | 179.5° | 179.9° |
| OAB | CAH | CAZ | H23 | 180.0° | 180.0° |
| OAB | CAH | CAZ | CAR | 169.0° | 179.9° |
| CAP | CBB | CAR | CAZ | 180.0° | 179.7° |
| CBB | CAP | CAL | H20 | 180.0° | 180.0° |
| CAP | CBB | CAR | H22 | 0.0° | 0.0° |
| CBB | CAR | CAZ | CAH | 179.1° | 179.7° |
| CBB | CAR | CAZ | H22 | 180.0° | 179.8° |
| CAR | CBB | CAP | H21 | 0.9° | 0.0° |
| CAH | CAZ | CAR | H22 | 0.9° | 0.0° |
| CAR | CAZ | CAH | H23 | 11.0° | 0.2° |
| H1 | CAN | CAJ | H2 | 0.1° | 0.2° |
| H2 | CAJ | CAI | H3 | 0.2° | 0.1° |
| H3 | CAI | CAK | H4 | 0.2° | 0.0° |
| H4 | CAK | CAO | H5 | 0.5° | 0.0° |
| H12 | CG2 | H13 | H14 | 120.0° | 120.1° |
| H15 | CA | N | H17 | 67.6° | 106.9° |
| H18 | CAQ | CAM | H19 | 0.1° | 0.1° |
| H19 | CAM | CAL | H20 | 0.5° | 0.1° |
| H20 | CAL | CAP | H21 | 0.0° | 0.0° |
