69K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAP | CAR | sing | 1.53Å | 1.51Å | |
| CAP | CAL | sing | 1.51Å | 1.52Å | |
| CAL | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAL | CAM | sing | 1.38Å | 1.39Å | Aromatic |
| CAH | CAB | sing | 1.39Å | 1.41Å | Aromatic |
| FAQ | CAM | sing | 1.35Å | 1.33Å | |
| CAM | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAB | OAA | sing | 1.36Å | 1.41Å | |
| CAB | CAC | doub | 1.39Å | 1.42Å | Aromatic |
| CAI | CAC | sing | 1.39Å | 1.39Å | Aromatic |
| CAC | OAD | sing | 1.36Å | 1.42Å | |
| OAD | CAE | sing | 1.36Å | 1.39Å | |
| CAJ | CAE | doub | 1.39Å | 1.41Å | Aromatic |
| CAJ | CAN | sing | 1.39Å | 1.40Å | Aromatic |
| CAE | CAF | sing | 1.39Å | 1.40Å | Aromatic |
| CAN | CAO | doub | 1.38Å | 1.40Å | Aromatic |
| CAF | CAG | sing | 1.51Å | 1.50Å | |
| CAF | NAK | doub | 1.32Å | 1.35Å | Aromatic |
| CAO | NAK | sing | 1.32Å | 1.35Å | Aromatic |
| CAG | H1 | sing | 1.09Å | 1.10Å | |
| CAG | H2 | sing | 1.09Å | 1.10Å | |
| CAG | H3 | sing | 1.09Å | 1.10Å | |
| CAO | H4 | sing | 1.08Å | 1.08Å | |
| CAN | H5 | sing | 1.08Å | 1.08Å | |
| CAJ | H6 | sing | 1.08Å | 1.08Å | |
| CAI | H7 | sing | 1.08Å | 1.08Å | |
| CAP | H8 | sing | 1.09Å | 1.10Å | |
| CAP | H9 | sing | 1.09Å | 1.10Å | |
| CAR | H10 | sing | 1.09Å | 1.10Å | |
| CAR | H11 | sing | 1.09Å | 1.10Å | |
| CAR | H12 | sing | 1.09Å | 1.10Å | |
| CAH | H13 | sing | 1.08Å | 1.08Å | |
| OAA | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAR | CAP | CAL | 113.7° | 109.4° |
| CAR | CAP | H8 | 108.4° | 109.5° |
| CAR | CAP | H9 | 108.4° | 109.5° |
| CAP | CAR | H10 | 109.5° | 109.4° |
| CAP | CAR | H11 | 109.5° | 109.4° |
| CAP | CAR | H12 | 109.5° | 109.5° |
| CAP | CAL | CAH | 119.9° | 119.9° |
| CAP | CAL | CAM | 118.7° | 120.0° |
| CAL | CAP | H8 | 108.4° | 109.5° |
| CAL | CAP | H9 | 108.4° | 109.4° |
| CAH | CAL | CAM | 121.4° | 120.1° |
| CAL | CAH | CAB | 119.3° | 120.0° |
| CAL | CAH | H13 | 120.3° | 120.0° |
| CAL | CAM | FAQ | 120.2° | 119.9° |
| CAL | CAM | CAI | 120.2° | 120.1° |
| CAH | CAB | OAA | 120.7° | 120.1° |
| CAH | CAB | CAC | 118.4° | 119.9° |
| CAB | CAH | H13 | 120.3° | 120.0° |
| FAQ | CAM | CAI | 119.7° | 119.9° |
| CAM | CAI | CAC | 119.0° | 120.0° |
| CAM | CAI | H7 | 120.5° | 120.0° |
| OAA | CAB | CAC | 120.9° | 120.0° |
| CAB | OAA | H14 | 109.5° | 114.0° |
| CAB | CAC | CAI | 121.7° | 119.9° |
| CAB | CAC | OAD | 120.3° | 120.0° |
| CAI | CAC | OAD | 118.0° | 120.1° |
| CAC | CAI | H7 | 120.5° | 120.0° |
| CAC | OAD | CAE | 113.1° | 118.0° |
| OAD | CAE | CAJ | 122.1° | 120.5° |
| OAD | CAE | CAF | 116.6° | 120.5° |
| CAE | CAJ | CAN | 118.3° | 118.4° |
| CAJ | CAE | CAF | 121.3° | 119.0° |
| CAE | CAJ | H6 | 120.9° | 120.8° |
| CAJ | CAN | CAO | 117.9° | 119.2° |
| CAJ | CAN | H5 | 121.0° | 120.4° |
| CAN | CAJ | H6 | 120.8° | 120.9° |
| CAE | CAF | CAG | 119.3° | 119.7° |
| CAE | CAF | NAK | 118.6° | 120.7° |
| CAN | CAO | NAK | 121.9° | 120.9° |
| CAN | CAO | H4 | 119.1° | 119.6° |
| CAO | CAN | H5 | 121.0° | 120.4° |
| CAG | CAF | NAK | 122.1° | 119.6° |
| CAF | CAG | H1 | 109.5° | 109.5° |
| CAF | CAG | H2 | 109.5° | 109.5° |
| CAF | CAG | H3 | 109.5° | 109.5° |
| CAF | NAK | CAO | 121.9° | 121.8° |
| NAK | CAO | H4 | 119.0° | 119.5° |
| H1 | CAG | H2 | 109.5° | 109.4° |
| H1 | CAG | H3 | 109.4° | 109.5° |
| H2 | CAG | H3 | 109.4° | 109.4° |
| H8 | CAP | H9 | 109.5° | 109.5° |
| H10 | CAR | H11 | 109.5° | 109.5° |
| H10 | CAR | H12 | 109.5° | 109.5° |
| H11 | CAR | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAR | CAP | CAL | H8 | 120.6° | 119.9° |
| CAR | CAP | CAL | H9 | 120.6° | 120.0° |
| CAR | CAP | CAL | CAH | 102.5° | 100.1° |
| CAR | CAP | CAL | CAM | 75.0° | 79.7° |
| CAR | CAP | H8 | H9 | 118.1° | 120.1° |
| CAP | CAR | H10 | H11 | 120.0° | 119.9° |
| CAP | CAR | H10 | H12 | 120.0° | 120.0° |
| CAP | CAR | H11 | H12 | 120.0° | 120.0° |
| CAP | CAL | CAH | CAM | 177.4° | 179.8° |
| CAP | CAL | CAH | CAB | 179.1° | 180.0° |
| CAP | CAL | CAM | FAQ | 1.2° | 0.3° |
| CAP | CAL | CAM | CAI | 179.1° | 179.8° |
| CAL | CAP | H8 | H9 | 118.1° | 120.0° |
| CAL | CAP | CAR | H10 | 180.0° | 180.0° |
| CAL | CAP | CAR | H11 | 60.0° | 60.0° |
| CAL | CAP | CAR | H12 | 60.0° | 60.0° |
| CAP | CAL | CAH | H13 | 0.9° | 0.2° |
| CAL | CAH | CAB | H13 | 180.0° | 179.8° |
| CAH | CAL | CAM | FAQ | 178.7° | 179.9° |
| CAH | CAL | CAM | CAI | 1.7° | 0.0° |
| CAL | CAH | CAB | OAA | 179.8° | 180.0° |
| CAL | CAH | CAB | CAC | 1.1° | 0.4° |
| CAH | CAL | CAP | H8 | 136.9° | 140.0° |
| CAH | CAL | CAP | H9 | 18.1° | 20.0° |
| CAM | CAL | CAH | CAB | 1.7° | 0.2° |
| CAL | CAM | FAQ | CAI | 179.6° | 180.0° |
| CAL | CAM | CAI | CAC | 1.0° | 0.0° |
| CAL | CAM | CAI | H7 | 179.0° | 180.0° |
| CAM | CAL | CAP | H8 | 45.6° | 40.2° |
| CAM | CAL | CAP | H9 | 164.4° | 160.3° |
| CAM | CAL | CAH | H13 | 178.3° | 180.0° |
| CAH | CAB | OAA | CAC | 179.2° | 179.6° |
| CAH | CAB | CAC | CAI | 0.4° | 0.5° |
| CAH | CAB | CAC | OAD | 179.6° | 179.8° |
| CAH | CAB | OAA | H14 | 180.0° | 89.9° |
| FAQ | CAM | CAI | CAC | 179.4° | 180.0° |
| FAQ | CAM | CAI | H7 | 0.6° | 0.1° |
| CAM | CAI | CAC | CAB | 0.4° | 0.2° |
| CAM | CAI | CAC | H7 | 180.0° | 180.0° |
| CAM | CAI | CAC | OAD | 179.6° | 180.0° |
| OAA | CAB | CAC | CAI | 179.6° | 180.0° |
| OAA | CAB | CAC | OAD | 1.2° | 0.2° |
| OAA | CAB | CAH | H13 | 0.2° | 0.2° |
| CAB | CAC | CAI | OAD | 179.2° | 179.8° |
| CAB | CAC | OAD | CAE | 96.2° | 85.5° |
| CAB | CAC | CAI | H7 | 179.7° | 179.8° |
| CAC | CAB | CAH | H13 | 178.9° | 179.7° |
| CAC | CAB | OAA | H14 | 0.8° | 90.5° |
| CAI | CAC | OAD | CAE | 84.6° | 94.3° |
| CAC | OAD | CAE | CAJ | 2.4° | 5.3° |
| CAC | OAD | CAE | CAF | 177.8° | 175.3° |
| OAD | CAC | CAI | H7 | 0.5° | 0.0° |
| OAD | CAE | CAJ | CAF | 179.8° | 179.4° |
| OAD | CAE | CAJ | CAN | 179.9° | 180.0° |
| OAD | CAE | CAF | CAG | 0.1° | 0.3° |
| OAD | CAE | CAF | NAK | 180.0° | 180.0° |
| OAD | CAE | CAJ | H6 | 0.1° | 0.6° |
| CAE | CAJ | CAN | H6 | 180.0° | 179.4° |
| CAE | CAJ | CAN | CAO | 0.2° | 0.3° |
| CAJ | CAE | CAF | CAG | 179.7° | 179.7° |
| CAJ | CAE | CAF | NAK | 0.1° | 0.6° |
| CAE | CAJ | CAN | H5 | 179.9° | 179.7° |
| CAN | CAJ | CAE | CAF | 0.2° | 0.6° |
| CAJ | CAN | CAO | H5 | 180.0° | 179.9° |
| CAJ | CAN | CAO | NAK | 0.0° | 0.0° |
| CAJ | CAN | CAO | H4 | 180.0° | 179.9° |
| CAE | CAF | CAG | NAK | 179.8° | 179.8° |
| CAE | CAF | NAK | CAO | 0.0° | 0.3° |
| CAE | CAF | CAG | H1 | 179.8° | 90.3° |
| CAE | CAF | CAG | H2 | 60.1° | 29.7° |
| CAE | CAF | CAG | H3 | 59.8° | 149.7° |
| CAF | CAE | CAJ | H6 | 179.8° | 180.0° |
| CAN | CAO | NAK | CAF | 0.1° | 0.0° |
| CAN | CAO | NAK | H4 | 180.0° | 180.0° |
| CAO | CAN | CAJ | H6 | 179.8° | 179.7° |
| CAG | CAF | NAK | CAO | 179.9° | 180.0° |
| CAF | CAG | H1 | H2 | 120.0° | 120.0° |
| CAF | CAG | H1 | H3 | 120.0° | 120.0° |
| CAF | CAG | H2 | H3 | 120.0° | 120.0° |
| NAK | CAF | CAG | H1 | 0.0° | 90.0° |
| NAK | CAF | CAG | H2 | 120.0° | 150.0° |
| NAK | CAF | CAG | H3 | 120.0° | 30.1° |
| CAF | NAK | CAO | H4 | 179.9° | 180.0° |
| NAK | CAO | CAN | H5 | 180.0° | 180.0° |
| H1 | CAG | H2 | H3 | 120.0° | 119.9° |
| H4 | CAO | CAN | H5 | 0.0° | 0.0° |
| H5 | CAN | CAJ | H6 | 0.1° | 0.3° |
| H8 | CAP | CAR | H10 | 59.4° | 60.1° |
| H8 | CAP | CAR | H11 | 60.6° | 180.0° |
| H8 | CAP | CAR | H12 | 179.4° | 60.0° |
| H9 | CAP | CAR | H10 | 59.4° | 60.0° |
| H9 | CAP | CAR | H11 | 179.4° | 59.9° |
| H9 | CAP | CAR | H12 | 60.7° | 180.0° |
| H10 | CAR | H11 | H12 | 120.0° | 120.1° |
