96F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CBA | CAZ | sing | 1.53Å | 1.53Å | |
| CAZ | CAX | sing | 1.53Å | 1.53Å | |
| OAR | CAC | sing | 1.36Å | 1.36Å | |
| OAP | CAJ | doub | 1.22Å | 1.23Å | |
| CAC | CAD | doub | 1.39Å | 1.39Å | Aromatic |
| CAC | CAB | sing | 1.40Å | 1.39Å | Aromatic |
| CAD | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAX | OBB | sing | 1.43Å | 1.43Å | |
| CAX | CAW | sing | 1.51Å | 1.53Å | |
| CAX | CAY | sing | 1.53Å | 1.53Å | |
| OBC | CAW | doub | 1.21Å | 1.23Å | |
| CAW | CAV | sing | 1.51Å | 1.53Å | |
| CAJ | CAB | sing | 1.48Å | 1.39Å | |
| CAJ | CAI | sing | 1.48Å | 1.39Å | |
| CAB | CAA | doub | 1.41Å | 1.39Å | Aromatic |
| CAE | CAF | doub | 1.39Å | 1.39Å | Aromatic |
| OAQ | CAN | sing | 1.35Å | 1.36Å | |
| CAV | CAT | sing | 1.51Å | 1.53Å | |
| CAN | CAI | doub | 1.40Å | 1.39Å | Aromatic |
| CAN | CAM | sing | 1.41Å | 1.39Å | Aromatic |
| CAI | CAH | sing | 1.41Å | 1.39Å | Aromatic |
| CAA | CAF | sing | 1.39Å | 1.39Å | Aromatic |
| CAA | CAG | sing | 1.48Å | 1.39Å | |
| OAU | CAT | doub | 1.21Å | 1.36Å | |
| CAT | CAM | sing | 1.47Å | 1.39Å | |
| CAM | CAL | doub | 1.40Å | 1.39Å | Aromatic |
| CAH | CAG | sing | 1.48Å | 1.39Å | |
| CAH | CAK | doub | 1.39Å | 1.39Å | Aromatic |
| CAG | OAO | doub | 1.21Å | 1.23Å | |
| CAL | CAK | sing | 1.38Å | 1.39Å | Aromatic |
| CAL | CAS | sing | 1.51Å | 1.39Å | |
| CBA | HBB | sing | 1.09Å | 1.10Å | |
| CBA | HBC | sing | 1.09Å | 1.10Å | |
| CBA | HBA | sing | 1.09Å | 1.10Å | |
| CAZ | HA2 | sing | 1.09Å | 1.10Å | |
| CAZ | HA1 | sing | 1.09Å | 1.10Å | |
| CAY | HAY | sing | 1.09Å | 1.10Å | |
| CAY | HAZ | sing | 1.09Å | 1.10Å | |
| CAY | HA0 | sing | 1.09Å | 1.10Å | |
| OBB | HBE | sing | 0.97Å | 0.95Å | |
| CAV | H1 | sing | 1.09Å | 1.10Å | |
| CAV | HAV | sing | 1.09Å | 1.10Å | |
| CAS | HAS | sing | 1.09Å | 1.10Å | |
| CAS | HAT | sing | 1.09Å | 1.10Å | |
| CAS | HAU | sing | 1.09Å | 1.10Å | |
| CAK | HAK | sing | 1.08Å | 1.08Å | |
| CAF | HAF | sing | 1.08Å | 1.08Å | |
| CAE | HAE | sing | 1.08Å | 1.08Å | |
| CAD | HAD | sing | 1.08Å | 1.08Å | |
| OAR | HAR | sing | 0.97Å | 0.95Å | |
| OAQ | HAQ | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CBA | CAZ | CAX | 109.6° | 109.5° |
| CAZ | CBA | HBB | 109.5° | 109.5° |
| CAZ | CBA | HBC | 109.5° | 109.5° |
| CAZ | CBA | HBA | 109.5° | 109.5° |
| CBA | CAZ | HA2 | 109.4° | 109.5° |
| CBA | CAZ | HA1 | 109.5° | 109.5° |
| CAZ | CAX | OBB | 109.5° | 109.5° |
| CAZ | CAX | CAW | 109.4° | 109.5° |
| CAZ | CAX | CAY | 109.5° | 109.4° |
| CAX | CAZ | HA2 | 109.4° | 109.5° |
| CAX | CAZ | HA1 | 109.4° | 109.5° |
| OAR | CAC | CAD | 122.0° | 120.2° |
| OAR | CAC | CAB | 116.6° | 120.2° |
| CAC | OAR | HAR | 109.5° | 114.0° |
| OAP | CAJ | CAB | 120.4° | 120.3° |
| OAP | CAJ | CAI | 120.3° | 120.3° |
| CAD | CAC | CAB | 120.8° | 119.7° |
| CAC | CAD | CAE | 119.4° | 120.4° |
| CAC | CAD | HAD | 120.3° | 119.8° |
| CAC | CAB | CAJ | 120.0° | 120.6° |
| CAC | CAB | CAA | 119.6° | 119.7° |
| CAD | CAE | CAF | 120.1° | 120.5° |
| CAD | CAE | HAE | 120.0° | 119.7° |
| CAE | CAD | HAD | 120.3° | 119.8° |
| OBB | CAX | CAW | 109.4° | 109.5° |
| OBB | CAX | CAY | 109.6° | 109.5° |
| CAX | OBB | HBE | 109.5° | 114.0° |
| CAW | CAX | CAY | 109.5° | 109.5° |
| CAX | CAW | OBC | 122.0° | 120.0° |
| CAX | CAW | CAV | 116.1° | 120.0° |
| CAX | CAY | HAY | 109.5° | 109.5° |
| CAX | CAY | HAZ | 109.5° | 109.4° |
| CAX | CAY | HA0 | 109.4° | 109.5° |
| OBC | CAW | CAV | 121.9° | 120.0° |
| CAW | CAV | CAT | 117.2° | 109.5° |
| CAW | CAV | H1 | 107.5° | 109.5° |
| CAW | CAV | HAV | 107.5° | 109.5° |
| CAB | CAJ | CAI | 119.3° | 119.3° |
| CAJ | CAB | CAA | 120.4° | 119.7° |
| CAJ | CAI | CAN | 120.2° | 120.5° |
| CAJ | CAI | CAH | 120.4° | 119.7° |
| CAB | CAA | CAF | 119.9° | 119.7° |
| CAB | CAA | CAG | 120.2° | 119.6° |
| CAE | CAF | CAA | 120.3° | 120.0° |
| CAE | CAF | HAF | 119.9° | 120.0° |
| CAF | CAE | HAE | 119.9° | 119.7° |
| OAQ | CAN | CAI | 116.4° | 120.2° |
| OAQ | CAN | CAM | 116.7° | 120.3° |
| CAN | OAQ | HAQ | 109.5° | 114.0° |
| CAV | CAT | OAU | 117.0° | 120.0° |
| CAV | CAT | CAM | 117.0° | 120.0° |
| CAT | CAV | H1 | 107.5° | 109.4° |
| CAT | CAV | HAV | 107.5° | 109.5° |
| CAI | CAN | CAM | 120.9° | 119.5° |
| CAN | CAI | CAH | 119.4° | 119.8° |
| CAN | CAM | CAT | 120.3° | 120.0° |
| CAN | CAM | CAL | 119.4° | 120.0° |
| CAI | CAH | CAG | 120.2° | 119.6° |
| CAI | CAH | CAK | 119.9° | 120.1° |
| CAF | CAA | CAG | 119.9° | 120.6° |
| CAA | CAF | HAF | 119.8° | 120.0° |
| CAA | CAG | CAH | 119.5° | 119.1° |
| CAA | CAG | OAO | 120.2° | 120.4° |
| OAU | CAT | CAM | 116.5° | 120.0° |
| CAT | CAM | CAL | 120.3° | 120.0° |
| CAM | CAL | CAK | 120.0° | 120.4° |
| CAM | CAL | CAS | 119.9° | 119.8° |
| CAG | CAH | CAK | 119.8° | 120.4° |
| CAH | CAG | OAO | 120.3° | 120.5° |
| CAH | CAK | CAL | 120.3° | 120.2° |
| CAH | CAK | HAK | 119.9° | 119.9° |
| CAK | CAL | CAS | 120.0° | 119.8° |
| CAL | CAK | HAK | 119.8° | 119.9° |
| CAL | CAS | HAS | 109.5° | 109.4° |
| CAL | CAS | HAT | 109.4° | 109.5° |
| CAL | CAS | HAU | 109.4° | 109.4° |
| HBB | CBA | HBC | 109.4° | 109.4° |
| HBB | CBA | HBA | 109.5° | 109.5° |
| HBC | CBA | HBA | 109.5° | 109.5° |
| HA2 | CAZ | HA1 | 109.5° | 109.4° |
| HAY | CAY | HAZ | 109.4° | 109.5° |
| HAY | CAY | HA0 | 109.5° | 109.5° |
| HAZ | CAY | HA0 | 109.4° | 109.5° |
| H1 | CAV | HAV | 109.5° | 109.5° |
| HAS | CAS | HAT | 109.4° | 109.5° |
| HAS | CAS | HAU | 109.5° | 109.5° |
| HAT | CAS | HAU | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CBA | CAZ | CAX | HA2 | 120.0° | 120.0° |
| CBA | CAZ | CAX | HA1 | 120.0° | 120.0° |
| CBA | CAZ | CAX | OBB | 16.1° | 65.0° |
| CBA | CAZ | CAX | CAW | 135.9° | 175.0° |
| CBA | CAZ | CAX | CAY | 104.0° | 55.0° |
| CAZ | CBA | HBB | HBC | 120.0° | 120.0° |
| CAZ | CBA | HBB | HBA | 120.0° | 120.1° |
| CAZ | CBA | HBC | HBA | 120.0° | 120.0° |
| CBA | CAZ | HA2 | HA1 | 120.0° | 120.0° |
| CAZ | CAX | OBB | CAW | 119.9° | 120.0° |
| CAZ | CAX | OBB | CAY | 120.1° | 120.0° |
| CAZ | CAX | CAW | CAY | 120.0° | 120.0° |
| CAZ | CAX | CAW | OBC | 47.5° | 30.0° |
| CAZ | CAX | CAW | CAV | 132.7° | 150.0° |
| CAX | CAZ | CBA | HBB | 180.0° | 180.0° |
| CAX | CAZ | CBA | HBC | 60.0° | 60.0° |
| CAX | CAZ | CBA | HBA | 60.0° | 60.0° |
| CAX | CAZ | HA2 | HA1 | 119.9° | 120.0° |
| CAZ | CAX | CAY | HAY | 180.0° | 60.0° |
| CAZ | CAX | CAY | HAZ | 60.0° | 180.0° |
| CAZ | CAX | CAY | HA0 | 60.0° | 60.0° |
| CAZ | CAX | OBB | HBE | 180.0° | 60.0° |
| OAR | CAC | CAD | CAB | 170.4° | 179.9° |
| OAR | CAC | CAD | CAE | 170.2° | 179.9° |
| OAR | CAC | CAB | CAJ | 9.5° | 0.0° |
| OAR | CAC | CAB | CAA | 170.6° | 179.9° |
| OAR | CAC | CAD | HAD | 9.8° | 0.0° |
| OAP | CAJ | CAB | CAC | 1.5° | 13.8° |
| OAP | CAJ | CAB | CAI | 178.9° | 179.9° |
| OAP | CAJ | CAB | CAA | 178.4° | 166.2° |
| OAP | CAJ | CAI | CAN | 3.1° | 14.2° |
| OAP | CAJ | CAI | CAH | 178.6° | 166.1° |
| CAC | CAD | CAE | HAD | 180.0° | 180.0° |
| CAD | CAC | CAB | CAJ | 179.6° | 179.9° |
| CAD | CAC | CAB | CAA | 0.3° | 0.2° |
| CAC | CAD | CAE | CAF | 0.1° | 0.0° |
| CAC | CAD | CAE | HAE | 179.9° | 180.0° |
| CAD | CAC | OAR | HAR | 179.4° | 89.9° |
| CAB | CAC | CAD | CAE | 0.2° | 0.0° |
| CAC | CAB | CAJ | CAA | 179.9° | 180.0° |
| CAC | CAB | CAJ | CAI | 179.6° | 166.3° |
| CAC | CAB | CAA | CAF | 0.1° | 0.2° |
| CAC | CAB | CAA | CAG | 180.0° | 179.9° |
| CAB | CAC | CAD | HAD | 179.8° | 179.9° |
| CAB | CAC | OAR | HAR | 9.8° | 90.0° |
| CAD | CAE | CAF | HAE | 180.0° | 180.0° |
| CAD | CAE | CAF | CAA | 0.3° | 0.0° |
| CAD | CAE | CAF | HAF | 179.7° | 179.9° |
| OBB | CAX | CAW | CAY | 120.1° | 120.0° |
| OBB | CAX | CAW | OBC | 167.4° | 150.0° |
| OBB | CAX | CAW | CAV | 12.8° | 30.0° |
| OBB | CAX | CAZ | HA2 | 103.9° | 55.0° |
| OBB | CAX | CAZ | HA1 | 136.1° | 175.0° |
| OBB | CAX | CAY | HAY | 59.9° | 60.0° |
| OBB | CAX | CAY | HAZ | 179.9° | 60.0° |
| OBB | CAX | CAY | HA0 | 60.1° | 180.0° |
| CAX | CAW | OBC | CAV | 179.8° | 180.0° |
| CAX | CAW | CAV | CAT | 153.5° | 180.0° |
| CAW | CAX | CAZ | HA2 | 15.9° | 65.0° |
| CAW | CAX | CAZ | HA1 | 104.0° | 55.0° |
| CAW | CAX | CAY | HAY | 60.0° | 180.0° |
| CAW | CAX | CAY | HAZ | 60.0° | 60.0° |
| CAW | CAX | CAY | HA0 | 179.9° | 60.0° |
| CAW | CAX | OBB | HBE | 60.1° | 60.0° |
| CAX | CAW | CAV | H1 | 32.4° | 60.0° |
| CAX | CAW | CAV | HAV | 85.4° | 60.0° |
| CAY | CAX | CAW | OBC | 72.6° | 90.0° |
| CAY | CAX | CAW | CAV | 107.3° | 90.0° |
| CAY | CAX | CAZ | HA2 | 136.0° | 175.0° |
| CAY | CAX | CAZ | HA1 | 16.0° | 65.0° |
| CAX | CAY | HAY | HAZ | 120.0° | 120.0° |
| CAX | CAY | HAY | HA0 | 120.0° | 120.0° |
| CAX | CAY | HAZ | HA0 | 120.0° | 120.0° |
| CAY | CAX | OBB | HBE | 59.9° | 180.0° |
| OBC | CAW | CAV | CAT | 26.3° | 0.0° |
| OBC | CAW | CAV | H1 | 147.5° | 120.0° |
| OBC | CAW | CAV | HAV | 94.8° | 120.0° |
| CAW | CAV | CAT | H1 | 121.1° | 120.0° |
| CAW | CAV | CAT | HAV | 121.1° | 120.0° |
| CAW | CAV | CAT | OAU | 9.7° | 0.1° |
| CAW | CAV | CAT | CAM | 155.0° | 180.0° |
| CAW | CAV | H1 | HAV | 116.5° | 120.0° |
| CAB | CAJ | CAI | CAN | 178.0° | 165.8° |
| CAB | CAJ | CAI | CAH | 0.3° | 13.8° |
| CAJ | CAB | CAA | CAF | 179.8° | 179.8° |
| CAJ | CAB | CAA | CAG | 0.1° | 0.0° |
| CAI | CAJ | CAB | CAA | 0.5° | 13.8° |
| CAJ | CAI | CAN | OAQ | 30.4° | 0.0° |
| CAJ | CAI | CAN | CAH | 178.3° | 179.7° |
| CAJ | CAI | CAN | CAM | 177.7° | 179.7° |
| CAJ | CAI | CAH | CAG | 0.4° | 0.1° |
| CAJ | CAI | CAH | CAK | 177.8° | 180.0° |
| CAB | CAA | CAF | CAE | 0.2° | 0.1° |
| CAB | CAA | CAF | CAG | 179.9° | 179.8° |
| CAB | CAA | CAG | CAH | 0.6° | 13.7° |
| CAB | CAA | CAG | OAO | 177.6° | 166.2° |
| CAB | CAA | CAF | HAF | 179.8° | 180.0° |
| CAE | CAF | CAA | HAF | 180.0° | 179.9° |
| CAE | CAF | CAA | CAG | 179.7° | 180.0° |
| CAF | CAE | CAD | HAD | 179.9° | 180.0° |
| OAQ | CAN | CAI | CAM | 151.9° | 179.7° |
| OAQ | CAN | CAI | CAH | 151.3° | 179.6° |
| OAQ | CAN | CAM | CAT | 29.1° | 0.0° |
| OAQ | CAN | CAM | CAL | 151.6° | 179.7° |
| CAV | CAT | CAM | CAN | 102.5° | 93.5° |
| CAV | CAT | OAU | CAM | 145.6° | 179.9° |
| CAV | CAT | CAM | CAL | 76.8° | 86.2° |
| CAT | CAV | H1 | HAV | 116.5° | 120.0° |
| CAI | CAN | CAM | CAT | 179.0° | 179.7° |
| CAI | CAN | CAM | CAL | 0.2° | 0.6° |
| CAN | CAI | CAH | CAG | 178.6° | 179.6° |
| CAN | CAI | CAH | CAK | 0.5° | 0.4° |
| CAI | CAN | OAQ | HAQ | 26.4° | 90.0° |
| CAM | CAN | CAI | CAH | 0.6° | 0.6° |
| CAN | CAM | CAT | OAU | 43.1° | 86.4° |
| CAN | CAM | CAT | CAL | 179.2° | 179.7° |
| CAN | CAM | CAL | CAK | 0.4° | 0.2° |
| CAN | CAM | CAL | CAS | 175.1° | 179.8° |
| CAM | CAN | OAQ | HAQ | 179.6° | 90.2° |
| CAI | CAH | CAG | CAA | 0.8° | 13.7° |
| CAI | CAH | CAG | CAK | 178.2° | 179.9° |
| CAI | CAH | CAG | OAO | 177.4° | 166.3° |
| CAI | CAH | CAK | CAL | 0.1° | 0.1° |
| CAI | CAH | CAK | HAK | 179.9° | 180.0° |
| CAF | CAA | CAG | CAH | 179.5° | 166.1° |
| CAF | CAA | CAG | OAO | 2.3° | 13.9° |
| CAA | CAF | CAE | HAE | 179.7° | 180.0° |
| CAA | CAG | CAH | OAO | 178.1° | 179.9° |
| CAA | CAG | CAH | CAK | 177.4° | 166.3° |
| CAG | CAA | CAF | HAF | 0.3° | 0.1° |
| OAU | CAT | CAM | CAL | 137.7° | 93.9° |
| OAU | CAT | CAV | H1 | 130.8° | 120.1° |
| OAU | CAT | CAV | HAV | 111.4° | 120.0° |
| CAT | CAM | CAL | CAK | 179.6° | 180.0° |
| CAT | CAM | CAL | CAS | 4.1° | 0.1° |
| CAM | CAT | CAV | H1 | 83.9° | 60.0° |
| CAM | CAT | CAV | HAV | 33.9° | 59.9° |
| CAM | CAL | CAK | CAH | 0.5° | 0.0° |
| CAM | CAL | CAK | CAS | 175.5° | 180.0° |
| CAM | CAL | CAS | HAS | 87.8° | 84.6° |
| CAM | CAL | CAS | HAT | 152.3° | 155.4° |
| CAM | CAL | CAS | HAU | 32.3° | 35.4° |
| CAM | CAL | CAK | HAK | 179.5° | 180.0° |
| CAG | CAH | CAK | CAL | 178.1° | 179.9° |
| CAG | CAH | CAK | HAK | 1.9° | 0.1° |
| CAK | CAH | CAG | OAO | 4.5° | 13.8° |
| CAH | CAK | CAL | HAK | 180.0° | 180.0° |
| CAH | CAK | CAL | CAS | 175.0° | 180.0° |
| CAK | CAL | CAS | HAS | 87.7° | 95.4° |
| CAK | CAL | CAS | HAT | 32.3° | 24.6° |
| CAK | CAL | CAS | HAU | 152.2° | 144.6° |
| CAL | CAS | HAS | HAT | 120.0° | 120.0° |
| CAL | CAS | HAS | HAU | 120.0° | 119.9° |
| CAL | CAS | HAT | HAU | 120.0° | 119.9° |
| CAS | CAL | CAK | HAK | 5.0° | 0.0° |
| HBB | CBA | HBC | HBA | 120.0° | 120.0° |
| HBB | CBA | CAZ | HA2 | 60.0° | 59.9° |
| HBB | CBA | CAZ | HA1 | 60.0° | 60.0° |
| HBC | CBA | CAZ | HA2 | 60.0° | 60.0° |
| HBC | CBA | CAZ | HA1 | 180.0° | 180.0° |
| HBA | CBA | CAZ | HA2 | 180.0° | NaN° |
| HBA | CBA | CAZ | HA1 | 60.0° | 60.0° |
| HAY | CAY | HAZ | HA0 | 120.0° | 120.0° |
| HAS | CAS | HAT | HAU | 120.0° | 120.1° |
| HAF | CAF | CAE | HAE | 0.3° | 0.1° |
| HAE | CAE | CAD | HAD | 0.1° | 0.0° |
