57T
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| IAZ | CAW | sing | 2.09Å | 2.13Å | |
| CAV | CAW | doub | 1.39Å | 1.39Å | Aromatic |
| CAV | CAU | sing | 1.38Å | 1.39Å | Aromatic |
| CAW | CAX | sing | 1.39Å | 1.40Å | Aromatic |
| CAU | CAS | doub | 1.40Å | 1.40Å | Aromatic |
| CAX | CAY | doub | 1.38Å | 1.39Å | Aromatic |
| CAS | CAY | sing | 1.40Å | 1.39Å | Aromatic |
| CAS | CAM | sing | 1.47Å | 1.41Å | |
| CAM | CAL | doub | 1.36Å | 1.55Å | |
| OAO | CAN | doub | 1.22Å | 1.25Å | |
| CAL | CAN | sing | 1.47Å | 1.53Å | |
| CAL | SAK | sing | 1.76Å | 1.75Å | |
| CAN | OAP | sing | 1.35Å | 1.25Å | |
| SAK | SAJ | sing | 2.05Å | 2.04Å | |
| OAR | CAI | doub | 1.22Å | 1.25Å | |
| CAI | OAQ | sing | 1.35Å | 1.25Å | |
| CAI | CAH | sing | 1.47Å | 1.53Å | |
| SAJ | CAH | sing | 1.76Å | 1.76Å | |
| CAH | CAG | doub | 1.36Å | 1.53Å | |
| CAC | CAD | doub | 1.38Å | 1.37Å | Aromatic |
| CAC | CAB | sing | 1.38Å | 1.38Å | Aromatic |
| CAD | CAE | sing | 1.40Å | 1.38Å | Aromatic |
| IAT | CAB | sing | 2.10Å | 2.11Å | |
| CAB | CAA | doub | 1.39Å | 1.41Å | Aromatic |
| CAG | CAE | sing | 1.47Å | 1.39Å | |
| CAE | CAF | doub | 1.40Å | 1.40Å | Aromatic |
| CAA | CAF | sing | 1.38Å | 1.40Å | Aromatic |
| CAD | H1 | sing | 1.08Å | 1.08Å | |
| CAC | H2 | sing | 1.08Å | 1.08Å | |
| CAA | H3 | sing | 1.08Å | 1.08Å | |
| CAF | H4 | sing | 1.08Å | 1.08Å | |
| CAG | H5 | sing | 1.08Å | 1.08Å | |
| OAQ | H6 | sing | 0.97Å | 0.95Å | |
| OAP | H7 | sing | 0.97Å | 0.95Å | |
| CAM | H8 | sing | 1.08Å | 1.08Å | |
| CAU | H9 | sing | 1.08Å | 1.08Å | |
| CAV | H10 | sing | 1.08Å | 1.08Å | |
| CAX | H11 | sing | 1.08Å | 1.08Å | |
| CAY | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| IAZ | CAW | CAV | 120.1° | 119.8° |
| IAZ | CAW | CAX | 120.7° | 119.8° |
| CAW | CAV | CAU | 120.0° | 120.1° |
| CAV | CAW | CAX | 119.2° | 120.4° |
| CAW | CAV | H10 | 120.0° | 119.9° |
| CAV | CAU | CAS | 120.8° | 119.8° |
| CAV | CAU | H9 | 119.6° | 120.0° |
| CAU | CAV | H10 | 120.0° | 120.0° |
| CAW | CAX | CAY | 120.7° | 120.2° |
| CAW | CAX | H11 | 119.7° | 119.9° |
| CAU | CAS | CAY | 119.4° | 119.7° |
| CAU | CAS | CAM | 118.7° | 120.2° |
| CAS | CAU | H9 | 119.6° | 120.1° |
| CAX | CAY | CAS | 119.9° | 119.8° |
| CAY | CAX | H11 | 119.7° | 119.9° |
| CAX | CAY | H12 | 120.1° | 120.1° |
| CAY | CAS | CAM | 121.9° | 120.1° |
| CAS | CAY | H12 | 120.0° | 120.1° |
| CAS | CAM | CAL | 123.5° | 120.0° |
| CAS | CAM | H8 | 118.2° | 120.0° |
| CAM | CAL | CAN | 119.1° | 120.0° |
| CAM | CAL | SAK | 122.4° | 120.0° |
| CAL | CAM | H8 | 118.2° | 120.1° |
| OAO | CAN | CAL | 119.9° | 120.0° |
| OAO | CAN | OAP | 120.2° | 119.9° |
| CAN | CAL | SAK | 118.4° | 120.0° |
| CAL | CAN | OAP | 119.9° | 120.0° |
| CAL | SAK | SAJ | 104.9° | 103.0° |
| CAN | OAP | H7 | 109.5° | 117.0° |
| SAK | SAJ | CAH | 100.4° | 103.0° |
| OAR | CAI | OAQ | 120.2° | 120.0° |
| OAR | CAI | CAH | 121.0° | 120.0° |
| OAQ | CAI | CAH | 118.9° | 120.0° |
| CAI | OAQ | H6 | 109.5° | 117.0° |
| CAI | CAH | SAJ | 120.8° | 120.0° |
| CAI | CAH | CAG | 117.8° | 120.0° |
| SAJ | CAH | CAG | 121.4° | 120.0° |
| CAH | CAG | CAE | 117.9° | 120.0° |
| CAH | CAG | H5 | 121.1° | 120.0° |
| CAD | CAC | CAB | 120.8° | 120.1° |
| CAC | CAD | CAE | 120.8° | 119.8° |
| CAC | CAD | H1 | 119.6° | 120.1° |
| CAD | CAC | H2 | 119.6° | 119.9° |
| CAC | CAB | IAT | 118.1° | 119.8° |
| CAC | CAB | CAA | 119.5° | 120.4° |
| CAB | CAC | H2 | 119.6° | 119.9° |
| CAD | CAE | CAG | 115.2° | 120.2° |
| CAD | CAE | CAF | 120.1° | 119.6° |
| CAE | CAD | H1 | 119.6° | 120.1° |
| IAT | CAB | CAA | 122.4° | 119.8° |
| CAB | CAA | CAF | 119.7° | 120.1° |
| CAB | CAA | H3 | 120.2° | 120.0° |
| CAG | CAE | CAF | 124.5° | 120.2° |
| CAE | CAG | H5 | 121.1° | 120.1° |
| CAE | CAF | CAA | 119.1° | 119.8° |
| CAE | CAF | H4 | 120.5° | 120.1° |
| CAF | CAA | H3 | 120.2° | 119.9° |
| CAA | CAF | H4 | 120.4° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| IAZ | CAW | CAV | CAX | 179.0° | 180.0° |
| IAZ | CAW | CAV | CAU | 178.3° | 180.0° |
| IAZ | CAW | CAX | CAY | 178.9° | 180.0° |
| IAZ | CAW | CAV | H10 | 1.7° | 0.0° |
| IAZ | CAW | CAX | H11 | 1.1° | 0.0° |
| CAW | CAV | CAU | H10 | 180.0° | 180.0° |
| CAW | CAV | CAU | CAS | 0.5° | 0.0° |
| CAV | CAW | CAX | CAY | 0.1° | 0.0° |
| CAW | CAV | CAU | H9 | 179.4° | 180.0° |
| CAV | CAW | CAX | H11 | 179.9° | 180.0° |
| CAU | CAV | CAW | CAX | 0.7° | 0.0° |
| CAV | CAU | CAS | H9 | 180.0° | 180.0° |
| CAV | CAU | CAS | CAY | 0.3° | 0.0° |
| CAV | CAU | CAS | CAM | 179.8° | 179.7° |
| CAW | CAX | CAY | H11 | 180.0° | 180.0° |
| CAW | CAX | CAY | CAS | 0.8° | 0.0° |
| CAX | CAW | CAV | H10 | 179.3° | 180.0° |
| CAW | CAX | CAY | H12 | 179.3° | 179.7° |
| CAU | CAS | CAY | CAX | 0.9° | 0.1° |
| CAU | CAS | CAY | CAM | 180.0° | 179.7° |
| CAU | CAS | CAM | CAL | 145.2° | 133.5° |
| CAU | CAS | CAM | H8 | 34.8° | 46.4° |
| CAS | CAU | CAV | H10 | 179.5° | 180.0° |
| CAU | CAS | CAY | H12 | 179.1° | 179.7° |
| CAX | CAY | CAS | H12 | 180.0° | 179.8° |
| CAX | CAY | CAS | CAM | 179.1° | 179.7° |
| CAY | CAS | CAM | CAL | 34.8° | 46.8° |
| CAY | CAS | CAM | H8 | 145.2° | 133.3° |
| CAY | CAS | CAU | H9 | 179.8° | 180.0° |
| CAS | CAY | CAX | H11 | 179.2° | 180.0° |
| CAS | CAM | CAL | H8 | 180.0° | 179.9° |
| CAS | CAM | CAL | CAN | 178.2° | 173.2° |
| CAS | CAM | CAL | SAK | 3.6° | 6.8° |
| CAM | CAS | CAU | H9 | 0.2° | 0.3° |
| CAM | CAS | CAY | H12 | 0.9° | 0.1° |
| CAM | CAL | CAN | OAO | 1.9° | 180.0° |
| CAM | CAL | CAN | SAK | 178.3° | 179.9° |
| CAM | CAL | CAN | OAP | 178.3° | 0.1° |
| CAM | CAL | SAK | SAJ | 151.9° | 172.6° |
| OAO | CAN | CAL | OAP | 179.8° | 179.9° |
| OAO | CAN | CAL | SAK | 179.8° | 0.1° |
| OAO | CAN | OAP | H7 | 0.0° | 0.0° |
| CAN | CAL | SAK | SAJ | 29.9° | 7.5° |
| CAL | CAN | OAP | H7 | 179.8° | 180.0° |
| CAN | CAL | CAM | H8 | 1.8° | 6.9° |
| SAK | CAL | CAN | OAP | 0.0° | 180.0° |
| CAL | SAK | SAJ | CAH | 132.4° | 85.2° |
| SAK | CAL | CAM | H8 | 176.4° | 173.1° |
| SAK | SAJ | CAH | CAI | 75.4° | 174.9° |
| SAK | SAJ | CAH | CAG | 105.4° | 5.1° |
| OAR | CAI | OAQ | CAH | 179.6° | 180.0° |
| OAR | CAI | CAH | SAJ | 1.4° | 78.5° |
| OAR | CAI | CAH | CAG | 177.8° | 101.5° |
| OAR | CAI | OAQ | H6 | 0.0° | 5.1° |
| OAQ | CAI | CAH | SAJ | 179.0° | 101.5° |
| OAQ | CAI | CAH | CAG | 1.8° | 78.4° |
| CAI | CAH | SAJ | CAG | 179.2° | 180.0° |
| CAI | CAH | CAG | CAE | 6.8° | 5.9° |
| CAI | CAH | CAG | H5 | 173.3° | 174.1° |
| CAH | CAI | OAQ | H6 | 179.6° | 174.9° |
| SAJ | CAH | CAG | CAE | 174.0° | 174.1° |
| SAJ | CAH | CAG | H5 | 6.0° | 5.9° |
| CAH | CAG | CAE | CAD | 102.1° | 141.9° |
| CAH | CAG | CAE | H5 | 180.0° | 180.0° |
| CAH | CAG | CAE | CAF | 73.3° | 38.3° |
| CAD | CAC | CAB | H2 | 180.0° | 179.9° |
| CAC | CAD | CAE | H1 | 180.0° | 179.7° |
| CAD | CAC | CAB | IAT | 179.3° | 180.0° |
| CAD | CAC | CAB | CAA | 0.1° | 0.0° |
| CAC | CAD | CAE | CAG | 178.1° | 179.7° |
| CAC | CAD | CAE | CAF | 2.5° | 0.1° |
| CAB | CAC | CAD | CAE | 1.3° | 0.0° |
| CAC | CAB | IAT | CAA | 179.4° | 180.0° |
| CAC | CAB | CAA | CAF | 0.2° | 0.1° |
| CAB | CAC | CAD | H1 | 178.7° | 179.8° |
| CAC | CAB | CAA | H3 | 179.8° | 180.0° |
| CAD | CAE | CAG | CAF | 175.4° | 179.8° |
| CAD | CAE | CAF | CAA | 2.6° | 0.1° |
| CAE | CAD | CAC | H2 | 178.7° | 179.9° |
| CAD | CAE | CAF | H4 | 177.4° | 180.0° |
| CAD | CAE | CAG | H5 | 77.9° | 38.1° |
| IAT | CAB | CAA | CAF | 179.2° | 180.0° |
| IAT | CAB | CAC | H2 | 0.7° | 0.1° |
| IAT | CAB | CAA | H3 | 0.8° | 0.0° |
| CAB | CAA | CAF | CAE | 1.4° | 0.1° |
| CAB | CAA | CAF | H3 | 180.0° | 179.9° |
| CAA | CAB | CAC | H2 | 179.9° | 179.9° |
| CAB | CAA | CAF | H4 | 178.6° | 180.0° |
| CAG | CAE | CAF | CAA | 177.7° | 179.7° |
| CAG | CAE | CAD | H1 | 1.9° | 0.0° |
| CAG | CAE | CAF | H4 | 2.3° | 0.2° |
| CAE | CAF | CAA | H4 | 180.0° | 179.9° |
| CAF | CAE | CAD | H1 | 177.5° | 179.8° |
| CAE | CAF | CAA | H3 | 178.6° | 180.0° |
| CAF | CAE | CAG | H5 | 106.7° | 141.7° |
| H1 | CAD | CAC | H2 | 1.3° | 0.3° |
| H3 | CAA | CAF | H4 | 1.4° | 0.1° |
| H9 | CAU | CAV | H10 | 0.6° | 0.0° |
| H11 | CAX | CAY | H12 | 0.7° | 0.2° |
