6XB
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAD | CAC | doub | 1.38Å | 1.38Å | Aromatic |
| CAD | CAE | sing | 1.38Å | 1.38Å | Aromatic |
| CAC | CAB | sing | 1.38Å | 1.38Å | Aromatic |
| CAE | CAF | doub | 1.39Å | 1.39Å | Aromatic |
| CAS | CAQ | sing | 1.51Å | 1.54Å | |
| CAB | CAA | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAA | sing | 1.39Å | 1.39Å | Aromatic |
| CAF | NAG | sing | 1.40Å | 1.34Å | |
| NAG | CAH | sing | 1.40Å | 1.35Å | |
| CAP | NAO | sing | 1.47Å | 1.46Å | |
| CAP | CAL | sing | 1.51Å | 1.43Å | |
| CAQ | NAO | sing | 1.35Å | 1.34Å | |
| CAQ | OAR | doub | 1.21Å | 1.22Å | |
| CAH | CAL | sing | 1.40Å | 1.33Å | Aromatic |
| CAH | NAI | doub | 1.32Å | 1.33Å | Aromatic |
| NAO | CAN | sing | 1.47Å | 1.47Å | |
| CAL | CAK | doub | 1.36Å | 1.38Å | Aromatic |
| NAI | NAJ | sing | 1.40Å | 1.29Å | Aromatic |
| CAN | CAM | sing | 1.53Å | 1.51Å | |
| CAK | NAJ | sing | 1.34Å | 1.35Å | Aromatic |
| CAK | CAM | sing | 1.51Å | 1.40Å | |
| CAM | H1 | sing | 1.09Å | 1.10Å | |
| CAM | H2 | sing | 1.09Å | 1.10Å | |
| CAN | H3 | sing | 1.09Å | 1.10Å | |
| CAN | H4 | sing | 1.09Å | 1.10Å | |
| CAS | H5 | sing | 1.09Å | 1.10Å | |
| CAS | H6 | sing | 1.09Å | 1.10Å | |
| CAS | H7 | sing | 1.09Å | 1.10Å | |
| CAP | H8 | sing | 1.09Å | 1.10Å | |
| CAP | H9 | sing | 1.09Å | 1.10Å | |
| NAJ | H10 | sing | 0.97Å | 1.00Å | |
| NAG | H11 | sing | 0.97Å | 1.00Å | |
| CAE | H12 | sing | 1.08Å | 1.08Å | |
| CAD | H13 | sing | 1.08Å | 1.08Å | |
| CAC | H14 | sing | 1.08Å | 1.08Å | |
| CAB | H15 | sing | 1.08Å | 1.08Å | |
| CAA | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAD | CAE | 117.8° | 120.0° |
| CAD | CAC | CAB | 122.1° | 120.1° |
| CAC | CAD | H13 | 121.1° | 119.9° |
| CAD | CAC | H14 | 119.0° | 119.9° |
| CAD | CAE | CAF | 121.1° | 119.9° |
| CAD | CAE | H12 | 119.4° | 120.0° |
| CAE | CAD | H13 | 121.1° | 120.0° |
| CAC | CAB | CAA | 119.7° | 120.1° |
| CAB | CAC | H14 | 118.9° | 120.0° |
| CAC | CAB | H15 | 120.2° | 119.9° |
| CAE | CAF | CAA | 120.3° | 119.8° |
| CAE | CAF | NAG | 116.9° | 120.1° |
| CAF | CAE | H12 | 119.4° | 120.0° |
| CAS | CAQ | NAO | 116.6° | 120.0° |
| CAS | CAQ | OAR | 121.8° | 120.0° |
| CAQ | CAS | H5 | 109.5° | 109.5° |
| CAQ | CAS | H6 | 109.5° | 109.5° |
| CAQ | CAS | H7 | 109.5° | 109.5° |
| CAB | CAA | CAF | 118.7° | 119.9° |
| CAA | CAB | H15 | 120.1° | 119.9° |
| CAB | CAA | H16 | 120.7° | 120.1° |
| CAA | CAF | NAG | 122.7° | 120.1° |
| CAF | CAA | H16 | 120.7° | 120.0° |
| CAF | NAG | CAH | 126.4° | 120.0° |
| CAF | NAG | H11 | 116.8° | 120.0° |
| NAG | CAH | CAL | 125.1° | 126.1° |
| NAG | CAH | NAI | 125.9° | 126.0° |
| CAH | NAG | H11 | 116.8° | 120.0° |
| NAO | CAP | CAL | 107.9° | 107.2° |
| CAP | NAO | CAQ | 125.3° | 120.8° |
| CAP | NAO | CAN | 117.1° | 118.4° |
| NAO | CAP | H8 | 109.9° | 109.9° |
| NAO | CAP | H9 | 109.8° | 109.9° |
| CAP | CAL | CAH | 130.9° | 128.0° |
| CAP | CAL | CAK | 122.8° | 124.0° |
| CAL | CAP | H8 | 109.9° | 109.9° |
| CAL | CAP | H9 | 109.8° | 109.9° |
| NAO | CAQ | OAR | 121.2° | 120.0° |
| CAQ | NAO | CAN | 117.4° | 120.8° |
| CAL | CAH | NAI | 108.2° | 107.9° |
| CAH | CAL | CAK | 106.2° | 108.0° |
| CAH | NAI | NAJ | 110.2° | 108.2° |
| NAO | CAN | CAM | 107.2° | 109.2° |
| NAO | CAN | H3 | 110.0° | 109.5° |
| NAO | CAN | H4 | 110.0° | 109.5° |
| CAL | CAK | NAJ | 107.1° | 107.8° |
| CAL | CAK | CAM | 125.4° | 124.3° |
| NAI | NAJ | CAK | 108.1° | 108.0° |
| NAI | NAJ | H10 | 125.9° | 126.0° |
| CAN | CAM | CAK | 111.3° | 108.9° |
| CAN | CAM | H1 | 109.0° | 109.6° |
| CAN | CAM | H2 | 109.0° | 109.6° |
| CAM | CAN | H3 | 110.0° | 109.5° |
| CAM | CAN | H4 | 110.0° | 109.5° |
| NAJ | CAK | CAM | 127.5° | 127.9° |
| CAK | NAJ | H10 | 126.0° | 126.0° |
| CAK | CAM | H1 | 109.0° | 109.6° |
| CAK | CAM | H2 | 109.0° | 109.5° |
| H1 | CAM | H2 | 109.5° | 109.6° |
| H3 | CAN | H4 | 109.5° | 109.5° |
| H5 | CAS | H6 | 109.5° | 109.5° |
| H5 | CAS | H7 | 109.4° | 109.4° |
| H6 | CAS | H7 | 109.5° | 109.4° |
| H8 | CAP | H9 | 109.5° | 110.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CAD | CAE | H13 | 180.0° | 180.0° |
| CAD | CAC | CAB | H14 | 180.0° | 179.9° |
| CAC | CAD | CAE | CAF | 3.7° | 0.0° |
| CAD | CAC | CAB | CAA | 5.6° | 0.1° |
| CAC | CAD | CAE | H12 | 176.3° | 180.0° |
| CAD | CAC | CAB | H15 | 174.4° | 180.0° |
| CAE | CAD | CAC | CAB | 6.1° | 0.0° |
| CAD | CAE | CAF | H12 | 180.0° | 180.0° |
| CAD | CAE | CAF | CAA | 0.9° | 0.0° |
| CAD | CAE | CAF | NAG | 178.8° | 179.7° |
| CAE | CAD | CAC | H14 | 173.9° | 179.9° |
| CAC | CAB | CAA | H15 | 180.0° | 179.9° |
| CAC | CAB | CAA | CAF | 2.6° | 0.1° |
| CAB | CAC | CAD | H13 | 174.0° | 180.0° |
| CAC | CAB | CAA | H16 | 177.4° | 179.7° |
| CAE | CAF | CAA | CAB | 0.3° | 0.0° |
| CAE | CAF | CAA | NAG | 177.8° | 179.7° |
| CAE | CAF | NAG | CAH | 172.2° | 29.1° |
| CAE | CAF | NAG | H11 | 7.8° | 151.0° |
| CAF | CAE | CAD | H13 | 176.4° | 180.0° |
| CAE | CAF | CAA | H16 | 179.6° | 179.8° |
| CAS | CAQ | NAO | CAP | 14.1° | 180.0° |
| CAS | CAQ | NAO | OAR | 172.7° | 180.0° |
| CAS | CAQ | NAO | CAN | 171.8° | 0.1° |
| CAQ | CAS | H5 | H6 | 120.0° | 120.0° |
| CAQ | CAS | H5 | H7 | 120.0° | 120.1° |
| CAQ | CAS | H6 | H7 | 120.0° | 120.0° |
| CAB | CAA | CAF | H16 | 180.0° | 179.8° |
| CAB | CAA | CAF | NAG | 178.1° | 179.7° |
| CAA | CAB | CAC | H14 | 174.4° | 180.0° |
| CAA | CAF | NAG | CAH | 10.0° | 151.2° |
| CAA | CAF | NAG | H11 | 170.0° | 28.7° |
| CAA | CAF | CAE | H12 | 179.1° | 180.0° |
| CAF | CAA | CAB | H15 | 177.4° | 180.0° |
| CAF | NAG | CAH | H11 | 180.0° | 179.9° |
| CAF | NAG | CAH | CAL | 149.8° | 174.6° |
| CAF | NAG | CAH | NAI | 41.7° | 5.6° |
| NAG | CAF | CAE | H12 | 1.2° | 0.3° |
| NAG | CAF | CAA | H16 | 1.9° | 0.0° |
| NAG | CAH | CAL | CAP | 10.4° | 0.2° |
| NAG | CAH | CAL | NAI | 170.2° | 179.9° |
| NAG | CAH | CAL | CAK | 172.4° | 179.7° |
| NAG | CAH | NAI | NAJ | 169.1° | 179.9° |
| NAO | CAP | CAL | H8 | 119.8° | 119.4° |
| NAO | CAP | CAL | H9 | 119.7° | 119.4° |
| CAP | NAO | CAQ | CAN | 174.2° | 179.9° |
| CAP | NAO | CAQ | OAR | 173.2° | 0.0° |
| NAO | CAP | CAL | CAH | 163.4° | 168.8° |
| NAO | CAP | CAL | CAK | 13.5° | 11.1° |
| CAP | NAO | CAN | CAM | 63.6° | 64.4° |
| CAP | NAO | CAN | H3 | 176.7° | 175.6° |
| CAP | NAO | CAN | H4 | 56.1° | 55.5° |
| NAO | CAP | H8 | H9 | 120.7° | 121.1° |
| CAL | CAP | NAO | CAQ | 127.3° | 135.7° |
| CAP | CAL | CAH | CAK | 177.3° | 179.9° |
| CAP | CAL | CAH | NAI | 179.4° | 179.7° |
| CAL | CAP | NAO | CAN | 46.9° | 44.2° |
| CAP | CAL | CAK | NAJ | 178.1° | 179.7° |
| CAP | CAL | CAK | CAM | 0.5° | 0.2° |
| CAL | CAP | H8 | H9 | 120.7° | 121.1° |
| CAQ | NAO | CAN | CAM | 111.0° | 115.5° |
| CAQ | NAO | CAN | H3 | 8.6° | 4.4° |
| CAQ | NAO | CAN | H4 | 129.3° | 124.6° |
| NAO | CAQ | CAS | H5 | 172.6° | 60.0° |
| NAO | CAQ | CAS | H6 | 67.4° | 180.0° |
| NAO | CAQ | CAS | H7 | 52.7° | 60.1° |
| CAQ | NAO | CAP | H8 | 113.0° | 16.3° |
| CAQ | NAO | CAP | H9 | 7.5° | 104.8° |
| OAR | CAQ | NAO | CAN | 0.9° | 180.0° |
| OAR | CAQ | CAS | H5 | 0.0° | 120.0° |
| OAR | CAQ | CAS | H6 | 120.0° | 0.0° |
| OAR | CAQ | CAS | H7 | 120.0° | 120.0° |
| CAL | CAH | NAI | NAJ | 1.0° | 0.3° |
| CAH | CAL | CAK | NAJ | 4.4° | 0.4° |
| CAH | CAL | CAK | CAM | 178.1° | 179.7° |
| CAH | CAL | CAP | H8 | 76.8° | 49.3° |
| CAH | CAL | CAP | H9 | 43.7° | 71.8° |
| CAL | CAH | NAG | H11 | 30.1° | 5.5° |
| NAI | CAH | CAL | CAK | 2.2° | 0.4° |
| CAH | NAI | NAJ | CAK | 3.8° | 0.0° |
| CAH | NAI | NAJ | H10 | 176.2° | 180.0° |
| NAI | CAH | NAG | H11 | 138.3° | 174.4° |
| NAO | CAN | CAM | H3 | 119.7° | 119.9° |
| NAO | CAN | CAM | H4 | 119.7° | 119.9° |
| NAO | CAN | CAM | CAK | 43.1° | 45.3° |
| NAO | CAN | CAM | H1 | 77.1° | 165.2° |
| NAO | CAN | CAM | H2 | 163.4° | 74.5° |
| NAO | CAN | H3 | H4 | 121.0° | 120.1° |
| CAN | NAO | CAP | H8 | 72.8° | 163.6° |
| CAN | NAO | CAP | H9 | 166.7° | 75.2° |
| CAL | CAK | NAJ | NAI | 5.0° | 0.2° |
| CAL | CAK | CAM | CAN | 15.5° | 17.7° |
| CAL | CAK | NAJ | CAM | 177.5° | 179.9° |
| CAL | CAK | CAM | H1 | 104.7° | 137.7° |
| CAL | CAK | CAM | H2 | 135.8° | 102.1° |
| CAK | CAL | CAP | H8 | 106.3° | 130.6° |
| CAK | CAL | CAP | H9 | 133.2° | 108.3° |
| CAL | CAK | NAJ | H10 | 175.0° | 179.7° |
| NAI | NAJ | CAK | H10 | 180.0° | 180.0° |
| NAI | NAJ | CAK | CAM | 177.5° | 179.9° |
| CAN | CAM | CAK | NAJ | 161.5° | 162.2° |
| CAN | CAM | CAK | H1 | 120.3° | 119.9° |
| CAN | CAM | CAK | H2 | 120.3° | 119.8° |
| CAN | CAM | H1 | H2 | 119.2° | 120.3° |
| CAM | CAN | H3 | H4 | 121.0° | 120.1° |
| NAJ | CAK | CAM | H1 | 78.2° | 42.2° |
| NAJ | CAK | CAM | H2 | 41.3° | 78.0° |
| CAK | CAM | H1 | H2 | 119.2° | 120.2° |
| CAK | CAM | CAN | H3 | 162.8° | 165.2° |
| CAK | CAM | CAN | H4 | 76.5° | 74.7° |
| CAM | CAK | NAJ | H10 | 2.5° | 0.2° |
| H1 | CAM | CAN | H3 | 42.6° | 74.9° |
| H1 | CAM | CAN | H4 | 163.2° | 45.3° |
| H2 | CAM | CAN | H3 | 76.9° | 45.4° |
| H2 | CAM | CAN | H4 | 43.7° | 165.5° |
| H5 | CAS | H6 | H7 | 120.0° | 119.9° |
| H12 | CAE | CAD | H13 | 3.6° | 0.0° |
| H13 | CAD | CAC | H14 | 6.0° | 0.0° |
| H14 | CAC | CAB | H15 | 5.6° | 0.1° |
| H15 | CAB | CAA | H16 | 2.6° | 0.2° |
