1K9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAH | SAV | sing | 1.76Å | 1.60Å | Aromatic |
| CAH | CAK | doub | 1.33Å | 1.36Å | Aromatic |
| SAV | CAN | sing | 1.76Å | 1.72Å | Aromatic |
| CAK | CAY | sing | 1.39Å | 1.38Å | Aromatic |
| CAY | CAN | doub | 1.35Å | 1.34Å | Aromatic |
| CAY | CBC | sing | 1.48Å | 1.42Å | |
| CAI | CAG | doub | 1.38Å | 1.43Å | Aromatic |
| CAI | CAX | sing | 1.39Å | 1.42Å | Aromatic |
| CAG | CAJ | sing | 1.38Å | 1.39Å | Aromatic |
| NAS | CAX | sing | 1.40Å | 1.36Å | |
| NAS | CAW | sing | 1.35Å | 1.38Å | |
| NAT | CAW | sing | 1.35Å | 1.38Å | |
| NAT | CBB | sing | 1.40Å | 1.36Å | |
| CAX | CAO | doub | 1.39Å | 1.43Å | Aromatic |
| CBC | CBB | doub | 1.40Å | 1.42Å | Aromatic |
| CBC | CAM | sing | 1.39Å | 1.40Å | Aromatic |
| CAJ | CAZ | doub | 1.38Å | 1.41Å | Aromatic |
| CAW | OAA | doub | 1.22Å | 1.19Å | |
| CBB | CAP | sing | 1.39Å | 1.39Å | Aromatic |
| CAM | CAL | doub | 1.38Å | 1.40Å | Aromatic |
| CAO | CAZ | sing | 1.38Å | 1.43Å | Aromatic |
| CAZ | CBE | sing | 1.51Å | 1.40Å | |
| CAP | CBA | doub | 1.38Å | 1.44Å | Aromatic |
| CAL | CBA | sing | 1.38Å | 1.41Å | Aromatic |
| FAD | CBE | sing | 1.40Å | 1.24Å | |
| CBE | FAE | sing | 1.40Å | 1.34Å | |
| CBE | FAF | sing | 1.40Å | 1.34Å | |
| CBA | SBF | sing | 1.76Å | 1.82Å | |
| OAC | SBF | doub | 1.42Å | 1.54Å | |
| SBF | OAB | doub | 1.42Å | 1.40Å | |
| SBF | NAU | sing | 1.66Å | 1.63Å | |
| NAU | CBD | sing | 1.47Å | 1.48Å | |
| CBD | CAQ | sing | 1.53Å | 1.50Å | |
| CBD | CAR | sing | 1.53Å | 1.50Å | |
| CAQ | CAR | sing | 1.53Å | 1.52Å | |
| CAO | H1 | sing | 1.08Å | 1.08Å | |
| CAJ | H2 | sing | 1.08Å | 1.08Å | |
| CAG | H3 | sing | 1.08Å | 1.08Å | |
| CAI | H4 | sing | 1.08Å | 1.08Å | |
| NAS | H5 | sing | 0.97Å | 1.00Å | |
| NAT | H6 | sing | 0.97Å | 1.00Å | |
| CAP | H7 | sing | 1.08Å | 1.08Å | |
| NAU | H8 | sing | 0.97Å | 1.00Å | |
| CBD | H9 | sing | 1.09Å | 1.10Å | |
| CAQ | H10 | sing | 1.09Å | 1.10Å | |
| CAQ | H11 | sing | 1.09Å | 1.10Å | |
| CAR | H12 | sing | 1.09Å | 1.10Å | |
| CAR | H13 | sing | 1.09Å | 1.10Å | |
| CAL | H14 | sing | 1.08Å | 1.08Å | |
| CAM | H15 | sing | 1.08Å | 1.08Å | |
| CAK | H16 | sing | 1.08Å | 1.08Å | |
| CAH | H17 | sing | 1.08Å | 1.08Å | |
| CAN | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| SAV | CAH | CAK | 110.1° | 109.9° |
| CAH | SAV | CAN | 95.9° | 91.2° |
| SAV | CAH | H17 | 125.0° | 125.0° |
| CAH | CAK | CAY | 112.9° | 114.9° |
| CAH | CAK | H16 | 123.6° | 122.5° |
| CAK | CAH | H17 | 125.0° | 125.1° |
| SAV | CAN | CAY | 106.7° | 109.6° |
| SAV | CAN | H18 | 126.7° | 125.3° |
| CAK | CAY | CAN | 114.4° | 114.4° |
| CAK | CAY | CBC | 126.2° | 122.8° |
| CAY | CAK | H16 | 123.5° | 122.5° |
| CAN | CAY | CBC | 119.3° | 122.8° |
| CAY | CAN | H18 | 126.7° | 125.2° |
| CAY | CBC | CBB | 125.5° | 120.2° |
| CAY | CBC | CAM | 116.3° | 120.2° |
| CAG | CAI | CAX | 121.0° | 119.9° |
| CAI | CAG | CAJ | 118.2° | 120.0° |
| CAI | CAG | H3 | 120.9° | 120.0° |
| CAG | CAI | H4 | 119.5° | 120.0° |
| CAI | CAX | NAS | 113.3° | 120.1° |
| CAI | CAX | CAO | 120.2° | 119.9° |
| CAX | CAI | H4 | 119.5° | 120.1° |
| CAG | CAJ | CAZ | 122.2° | 120.2° |
| CAG | CAJ | H2 | 118.9° | 119.9° |
| CAJ | CAG | H3 | 120.9° | 120.0° |
| CAX | NAS | CAW | 124.8° | 120.0° |
| NAS | CAX | CAO | 126.3° | 120.0° |
| CAX | NAS | H5 | 117.6° | 120.0° |
| NAS | CAW | NAT | 111.3° | 120.0° |
| NAS | CAW | OAA | 123.1° | 120.0° |
| CAW | NAS | H5 | 117.6° | 120.0° |
| CAW | NAT | CBB | 123.4° | 120.0° |
| NAT | CAW | OAA | 125.0° | 120.0° |
| CAW | NAT | H6 | 118.3° | 120.0° |
| NAT | CBB | CBC | 115.1° | 120.1° |
| NAT | CBB | CAP | 124.5° | 120.1° |
| CBB | NAT | H6 | 118.3° | 119.9° |
| CAX | CAO | CAZ | 118.1° | 119.9° |
| CAX | CAO | H1 | 121.0° | 120.1° |
| CBB | CBC | CAM | 118.2° | 119.7° |
| CBC | CBB | CAP | 120.4° | 119.7° |
| CBC | CAM | CAL | 123.5° | 120.0° |
| CBC | CAM | H15 | 118.2° | 120.0° |
| CAJ | CAZ | CAO | 120.0° | 120.0° |
| CAJ | CAZ | CBE | 120.4° | 120.0° |
| CAZ | CAJ | H2 | 118.9° | 119.9° |
| CBB | CAP | CBA | 119.9° | 120.1° |
| CBB | CAP | H7 | 120.1° | 119.9° |
| CAM | CAL | CBA | 117.0° | 120.2° |
| CAM | CAL | H14 | 121.5° | 119.9° |
| CAL | CAM | H15 | 118.2° | 120.1° |
| CAO | CAZ | CBE | 119.6° | 120.0° |
| CAZ | CAO | H1 | 120.9° | 120.0° |
| CAZ | CBE | FAD | 112.0° | 109.4° |
| CAZ | CBE | FAE | 110.8° | 109.5° |
| CAZ | CBE | FAF | 109.4° | 109.5° |
| CAP | CBA | CAL | 120.9° | 120.3° |
| CAP | CBA | SBF | 119.2° | 119.8° |
| CBA | CAP | H7 | 120.1° | 120.0° |
| CAL | CBA | SBF | 119.9° | 119.8° |
| CBA | CAL | H14 | 121.5° | 119.9° |
| FAD | CBE | FAE | 108.0° | 109.5° |
| FAD | CBE | FAF | 110.1° | 109.5° |
| FAE | CBE | FAF | 106.5° | 109.5° |
| CBA | SBF | OAC | 104.6° | 106.4° |
| CBA | SBF | OAB | 110.1° | 106.4° |
| CBA | SBF | NAU | 106.2° | 107.2° |
| OAC | SBF | OAB | 120.5° | 123.1° |
| OAC | SBF | NAU | 106.5° | 106.4° |
| OAB | SBF | NAU | 108.1° | 106.4° |
| SBF | NAU | CBD | 115.9° | 120.0° |
| SBF | NAU | H8 | 107.9° | 120.0° |
| NAU | CBD | CAQ | 112.8° | 117.5° |
| NAU | CBD | CAR | 121.2° | 117.5° |
| CBD | NAU | H8 | 107.8° | 120.0° |
| NAU | CBD | H9 | 116.8° | 115.5° |
| CAQ | CBD | CAR | 60.8° | 60.0° |
| CBD | CAQ | CAR | 59.7° | 60.0° |
| CAQ | CBD | H9 | 116.4° | 117.5° |
| CBD | CAQ | H10 | 120.1° | 117.5° |
| CBD | CAQ | H11 | 120.0° | 117.5° |
| CBD | CAR | CAQ | 59.5° | 60.0° |
| CAR | CBD | H9 | 116.4° | 117.6° |
| CBD | CAR | H12 | 120.1° | 117.5° |
| CBD | CAR | H13 | 120.1° | 117.5° |
| CAR | CAQ | H10 | 120.1° | 117.5° |
| CAR | CAQ | H11 | 120.0° | 117.5° |
| CAQ | CAR | H12 | 120.1° | 117.5° |
| CAQ | CAR | H13 | 120.1° | 117.5° |
| H10 | CAQ | H11 | 109.5° | 115.6° |
| H12 | CAR | H13 | 109.5° | 115.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| SAV | CAH | CAK | H17 | 180.0° | 179.9° |
| SAV | CAH | CAK | CAY | 1.4° | 0.0° |
| CAH | SAV | CAN | CAY | 1.0° | 0.0° |
| SAV | CAH | CAK | H16 | 178.6° | 179.9° |
| CAH | SAV | CAN | H18 | 178.9° | 179.7° |
| CAK | CAH | SAV | CAN | 0.2° | 0.0° |
| CAH | CAK | CAY | H16 | 180.0° | 180.0° |
| CAH | CAK | CAY | CAN | 2.3° | 0.0° |
| CAH | CAK | CAY | CBC | 178.9° | 179.7° |
| SAV | CAN | CAY | CAK | 2.0° | 0.0° |
| SAV | CAN | CAY | H18 | 180.0° | 179.7° |
| SAV | CAN | CAY | CBC | 178.8° | 179.7° |
| CAN | SAV | CAH | H17 | 179.8° | 179.9° |
| CAK | CAY | CAN | CBC | 176.8° | 179.8° |
| CAK | CAY | CBC | CBB | 121.8° | 130.2° |
| CAK | CAY | CBC | CAM | 59.8° | 49.5° |
| CAY | CAK | CAH | H17 | 178.6° | 179.9° |
| CAK | CAY | CAN | H18 | 177.9° | 179.8° |
| CAN | CAY | CBC | CBB | 61.8° | 50.0° |
| CAN | CAY | CBC | CAM | 116.6° | 130.3° |
| CAN | CAY | CAK | H16 | 177.7° | 179.9° |
| CAY | CBC | CBB | NAT | 0.2° | 0.0° |
| CAY | CBC | CBB | CAM | 178.4° | 179.7° |
| CAY | CBC | CBB | CAP | 178.3° | 179.7° |
| CAY | CBC | CAM | CAL | 178.2° | 179.7° |
| CAY | CBC | CAM | H15 | 1.8° | 0.1° |
| CBC | CAY | CAK | H16 | 1.1° | 0.3° |
| CBC | CAY | CAN | H18 | 1.1° | 0.0° |
| CAG | CAI | CAX | H4 | 180.0° | 179.8° |
| CAI | CAG | CAJ | H3 | 180.0° | 179.9° |
| CAG | CAI | CAX | NAS | 175.5° | 180.0° |
| CAG | CAI | CAX | CAO | 0.4° | 0.1° |
| CAI | CAG | CAJ | CAZ | 6.2° | 0.0° |
| CAI | CAG | CAJ | H2 | 173.7° | 180.0° |
| CAX | CAI | CAG | CAJ | 3.4° | 0.2° |
| CAI | CAX | NAS | CAO | 174.8° | 179.9° |
| CAI | CAX | NAS | CAW | 161.6° | 33.7° |
| CAI | CAX | CAO | CAZ | 1.5° | 0.1° |
| CAI | CAX | CAO | H1 | 178.6° | 180.0° |
| CAX | CAI | CAG | H3 | 176.6° | 179.7° |
| CAI | CAX | NAS | H5 | 18.4° | 146.4° |
| CAG | CAJ | CAZ | H2 | 180.0° | 180.0° |
| CAG | CAJ | CAZ | CAO | 5.2° | 0.3° |
| CAG | CAJ | CAZ | CBE | 175.8° | 180.0° |
| CAJ | CAG | CAI | H4 | 176.6° | 179.9° |
| CAX | NAS | CAW | H5 | 180.0° | 179.9° |
| CAX | NAS | CAW | NAT | 171.9° | 174.9° |
| CAX | NAS | CAW | OAA | 16.5° | 5.1° |
| NAS | CAX | CAO | CAZ | 175.9° | 179.8° |
| NAS | CAX | CAO | H1 | 4.1° | 0.2° |
| NAS | CAX | CAI | H4 | 4.5° | 0.2° |
| NAS | CAW | NAT | OAA | 171.3° | 180.0° |
| NAS | CAW | NAT | CBB | 173.0° | 175.5° |
| CAW | NAS | CAX | CAO | 13.2° | 146.2° |
| NAS | CAW | NAT | H6 | 7.0° | 4.6° |
| CAW | NAT | CBB | H6 | 180.0° | 180.0° |
| CAW | NAT | CBB | CBC | 159.2° | 146.8° |
| CAW | NAT | CBB | CAP | 18.9° | 32.9° |
| NAT | CAW | NAS | H5 | 8.1° | 5.2° |
| NAT | CBB | CBC | CAP | 178.1° | 179.7° |
| NAT | CBB | CBC | CAM | 178.2° | 179.8° |
| CBB | NAT | CAW | OAA | 15.7° | 4.5° |
| NAT | CBB | CAP | CBA | 178.8° | 180.0° |
| NAT | CBB | CAP | H7 | 1.2° | 0.0° |
| CAX | CAO | CAZ | CAJ | 1.2° | 0.3° |
| CAX | CAO | CAZ | H1 | 180.0° | 179.9° |
| CAX | CAO | CAZ | CBE | 179.7° | 180.0° |
| CAO | CAX | CAI | H4 | 179.6° | 179.9° |
| CAO | CAX | NAS | H5 | 166.8° | 33.8° |
| CBB | CBC | CAM | CAL | 3.3° | 0.5° |
| CBC | CBB | CAP | CBA | 0.9° | 0.3° |
| CBC | CBB | NAT | H6 | 20.8° | 33.2° |
| CBC | CBB | CAP | H7 | 179.1° | 179.7° |
| CBB | CBC | CAM | H15 | 176.7° | 179.7° |
| CAM | CBC | CBB | CAP | 0.0° | 0.5° |
| CBC | CAM | CAL | H15 | 180.0° | 179.8° |
| CBC | CAM | CAL | CBA | 5.5° | 0.2° |
| CBC | CAM | CAL | H14 | 174.5° | 179.7° |
| CAJ | CAZ | CAO | CBE | 179.1° | 179.7° |
| CAJ | CAZ | CBE | FAD | 97.8° | 90.3° |
| CAJ | CAZ | CBE | FAE | 22.9° | 149.7° |
| CAJ | CAZ | CBE | FAF | 140.0° | 29.7° |
| CAJ | CAZ | CAO | H1 | 178.8° | 179.8° |
| CAZ | CAJ | CAG | H3 | 173.8° | 179.9° |
| OAA | CAW | NAS | H5 | 163.5° | 174.8° |
| OAA | CAW | NAT | H6 | 164.3° | 175.5° |
| CBB | CAP | CBA | H7 | 180.0° | 179.9° |
| CBB | CAP | CBA | CAL | 1.5° | 0.0° |
| CBB | CAP | CBA | SBF | 178.5° | 180.0° |
| CAP | CBB | NAT | H6 | 161.1° | 147.1° |
| CAM | CAL | CBA | CAP | 4.5° | 0.0° |
| CAM | CAL | CBA | H14 | 180.0° | 179.9° |
| CAM | CAL | CBA | SBF | 175.5° | 180.0° |
| CAO | CAZ | CBE | FAD | 81.3° | 90.0° |
| CAO | CAZ | CBE | FAE | 158.1° | 30.0° |
| CAO | CAZ | CBE | FAF | 41.0° | 149.9° |
| CAO | CAZ | CAJ | H2 | 174.8° | 179.7° |
| CAZ | CBE | FAD | FAE | 122.2° | 120.0° |
| CAZ | CBE | FAD | FAF | 121.9° | 120.0° |
| CAZ | CBE | FAE | FAF | 118.8° | 120.0° |
| CBE | CAZ | CAO | H1 | 0.3° | 0.1° |
| CBE | CAZ | CAJ | H2 | 4.3° | 0.0° |
| CAP | CBA | CAL | SBF | 180.0° | 180.0° |
| CAP | CBA | SBF | OAC | 35.6° | 23.5° |
| CAP | CBA | SBF | OAB | 166.3° | 156.4° |
| CAP | CBA | SBF | NAU | 76.9° | 90.1° |
| CAP | CBA | CAL | H14 | 175.5° | 180.0° |
| CAL | CBA | SBF | OAC | 144.5° | 156.4° |
| CAL | CBA | SBF | OAB | 13.7° | 23.6° |
| CAL | CBA | SBF | NAU | 103.1° | 90.0° |
| CAL | CBA | CAP | H7 | 178.5° | 179.9° |
| CBA | CAL | CAM | H15 | 174.5° | 180.0° |
| FAD | CBE | FAE | FAF | 118.2° | 120.1° |
| CBA | SBF | OAC | OAB | 124.4° | 123.0° |
| CBA | SBF | OAC | NAU | 112.2° | 114.1° |
| CBA | SBF | OAB | NAU | 115.6° | 114.1° |
| CBA | SBF | NAU | CBD | 75.8° | 65.0° |
| SBF | CBA | CAP | H7 | 1.5° | 0.1° |
| CBA | SBF | NAU | H8 | 163.2° | 115.0° |
| SBF | CBA | CAL | H14 | 4.5° | 0.1° |
| OAC | SBF | OAB | NAU | 122.7° | 122.9° |
| OAC | SBF | NAU | CBD | 173.1° | 178.6° |
| OAC | SBF | NAU | H8 | 52.2° | 1.4° |
| OAB | SBF | NAU | CBD | 42.3° | 48.6° |
| OAB | SBF | NAU | H8 | 78.6° | 131.5° |
| SBF | NAU | CBD | H8 | 121.0° | 179.9° |
| SBF | NAU | CBD | CAQ | 175.4° | 145.0° |
| SBF | NAU | CBD | CAR | 106.7° | 146.4° |
| SBF | NAU | CBD | H9 | 45.8° | 0.7° |
| NAU | CBD | CAQ | CAR | 114.1° | 107.5° |
| NAU | CBD | CAQ | H9 | 139.0° | 144.9° |
| NAU | CBD | CAR | H9 | 152.6° | 145.0° |
| NAU | CBD | CAQ | H10 | 4.7° | 0.0° |
| NAU | CBD | CAQ | H11 | 136.5° | 145.0° |
| NAU | CBD | CAR | H12 | 150.2° | 145.0° |
| NAU | CBD | CAR | H13 | 8.9° | 0.0° |
| CAQ | CBD | CAR | H9 | 107.0° | 107.5° |
| CBD | CAQ | CAR | H10 | 109.4° | 107.4° |
| CBD | CAQ | CAR | H11 | 109.3° | 107.5° |
| CAQ | CBD | NAU | H8 | 54.4° | 35.0° |
| CBD | CAQ | H10 | H11 | 144.9° | 145.6° |
| CAQ | CBD | CAR | H12 | 109.3° | 107.5° |
| CAQ | CBD | CAR | H13 | 109.3° | 107.5° |
| CAR | CBD | NAU | H8 | 14.2° | 33.7° |
| CBD | CAR | H12 | H13 | 145.0° | 145.7° |
| CAR | CAQ | H10 | H11 | 144.9° | 145.8° |
| CAQ | CAR | H12 | H13 | 145.0° | 145.7° |
| H2 | CAJ | CAG | H3 | 6.3° | 0.1° |
| H3 | CAG | CAI | H4 | 3.4° | 0.0° |
| H8 | NAU | CBD | H9 | 166.7° | 179.4° |
| H9 | CBD | CAQ | H10 | 143.7° | 144.9° |
| H9 | CBD | CAQ | H11 | 2.5° | 0.1° |
| H9 | CBD | CAR | H12 | 2.4° | 0.0° |
| H9 | CBD | CAR | H13 | 143.7° | 145.0° |
| H10 | CAQ | CAR | H12 | 141.3° | 145.1° |
| H10 | CAQ | CAR | H13 | 0.0° | 0.1° |
| H11 | CAQ | CAR | H12 | 0.0° | 0.0° |
| H11 | CAQ | CAR | H13 | 141.3° | 145.0° |
| H14 | CAL | CAM | H15 | 5.5° | 0.1° |
| H16 | CAK | CAH | H17 | 1.4° | 0.0° |
