Q7B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAN | CAP | sing | 1.53Å | 1.50Å | |
| CAN | CAO | sing | 1.53Å | 1.51Å | |
| CAE | CAF | doub | 1.38Å | 1.38Å | Aromatic |
| CAE | CAD | sing | 1.38Å | 1.37Å | Aromatic |
| CAF | CAA | sing | 1.38Å | 1.38Å | Aromatic |
| CAP | CAD | sing | 1.51Å | 1.45Å | |
| CAP | CAO | sing | 1.53Å | 1.55Å | |
| CAD | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| CAA | CAB | doub | 1.38Å | 1.36Å | Aromatic |
| CAC | CAB | sing | 1.38Å | 1.35Å | Aromatic |
| OAR | CAQ | doub | 1.21Å | 1.26Å | |
| CAO | CAQ | sing | 1.51Å | 1.54Å | |
| CAO | CAM | sing | 1.53Å | 1.52Å | |
| CAQ | OAS | sing | 1.34Å | 1.25Å | |
| CAM | CAK | sing | 1.51Å | 1.44Å | |
| CAL | CAK | doub | 1.38Å | 1.43Å | Aromatic |
| CAL | CAG | sing | 1.38Å | 1.39Å | Aromatic |
| CAK | CAJ | sing | 1.38Å | 1.40Å | Aromatic |
| CAG | CAH | doub | 1.38Å | 1.41Å | Aromatic |
| CAJ | CAI | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAI | sing | 1.38Å | 1.40Å | Aromatic |
| CAH | CAT | sing | 1.51Å | 1.43Å | |
| CAJ | H1 | sing | 1.08Å | 1.08Å | |
| CAI | H2 | sing | 1.08Å | 1.08Å | |
| CAT | H3 | sing | 1.09Å | 1.10Å | |
| CAT | H4 | sing | 1.09Å | 1.10Å | |
| CAT | H5 | sing | 1.09Å | 1.10Å | |
| CAG | H6 | sing | 1.08Å | 1.08Å | |
| CAL | H7 | sing | 1.08Å | 1.08Å | |
| CAM | H8 | sing | 1.09Å | 1.10Å | |
| CAM | H9 | sing | 1.09Å | 1.10Å | |
| OAS | H10 | sing | 0.97Å | 0.95Å | |
| CAN | H11 | sing | 1.09Å | 1.10Å | |
| CAN | H12 | sing | 1.09Å | 1.10Å | |
| CAP | H13 | sing | 1.09Å | 1.10Å | |
| CAC | H14 | sing | 1.08Å | 1.08Å | |
| CAB | H15 | sing | 1.08Å | 1.08Å | |
| CAA | H16 | sing | 1.08Å | 1.08Å | |
| CAF | H17 | sing | 1.08Å | 1.08Å | |
| CAE | H18 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAP | CAN | CAO | 62.0° | 60.0° |
| CAN | CAP | CAD | 125.3° | 117.5° |
| CAN | CAP | CAO | 59.4° | 60.0° |
| CAP | CAN | H11 | 119.7° | 117.5° |
| CAP | CAN | H12 | 119.7° | 117.5° |
| CAN | CAP | H13 | 113.0° | 117.5° |
| CAN | CAO | CAP | 58.7° | 60.0° |
| CAN | CAO | CAQ | 112.2° | 117.5° |
| CAN | CAO | CAM | 120.3° | 117.5° |
| CAO | CAN | H11 | 119.7° | 117.5° |
| CAO | CAN | H12 | 119.7° | 117.5° |
| CAF | CAE | CAD | 119.9° | 120.0° |
| CAE | CAF | CAA | 120.1° | 120.0° |
| CAE | CAF | H17 | 119.9° | 120.0° |
| CAF | CAE | H18 | 120.0° | 120.1° |
| CAE | CAD | CAP | 125.7° | 120.0° |
| CAE | CAD | CAC | 118.7° | 120.0° |
| CAD | CAE | H18 | 120.0° | 120.0° |
| CAF | CAA | CAB | 119.8° | 120.0° |
| CAF | CAA | H16 | 120.1° | 120.0° |
| CAA | CAF | H17 | 119.9° | 119.9° |
| CAD | CAP | CAO | 122.2° | 117.5° |
| CAP | CAD | CAC | 115.6° | 120.0° |
| CAD | CAP | H13 | 113.9° | 115.6° |
| CAP | CAO | CAQ | 118.6° | 117.5° |
| CAP | CAO | CAM | 120.5° | 117.5° |
| CAO | CAP | H13 | 112.2° | 117.5° |
| CAD | CAC | CAB | 121.5° | 120.0° |
| CAD | CAC | H14 | 119.3° | 120.0° |
| CAA | CAB | CAC | 119.8° | 120.0° |
| CAA | CAB | H15 | 120.1° | 120.0° |
| CAB | CAA | H16 | 120.1° | 120.0° |
| CAB | CAC | H14 | 119.2° | 120.0° |
| CAC | CAB | H15 | 120.1° | 120.0° |
| OAR | CAQ | CAO | 117.9° | 120.0° |
| OAR | CAQ | OAS | 125.3° | 120.0° |
| CAQ | CAO | CAM | 114.7° | 115.5° |
| CAO | CAQ | OAS | 116.8° | 120.0° |
| CAO | CAM | CAK | 115.7° | 109.5° |
| CAO | CAM | H8 | 107.9° | 109.5° |
| CAO | CAM | H9 | 107.9° | 109.5° |
| CAQ | OAS | H10 | 109.5° | 117.0° |
| CAM | CAK | CAL | 124.0° | 120.0° |
| CAM | CAK | CAJ | 117.7° | 120.0° |
| CAK | CAM | H8 | 107.9° | 109.4° |
| CAK | CAM | H9 | 107.9° | 109.5° |
| CAK | CAL | CAG | 120.0° | 120.0° |
| CAL | CAK | CAJ | 118.3° | 120.0° |
| CAK | CAL | H7 | 120.0° | 120.0° |
| CAL | CAG | CAH | 121.3° | 120.1° |
| CAL | CAG | H6 | 119.3° | 120.0° |
| CAG | CAL | H7 | 120.0° | 120.0° |
| CAK | CAJ | CAI | 120.8° | 120.0° |
| CAK | CAJ | H1 | 119.6° | 120.0° |
| CAG | CAH | CAI | 118.0° | 120.0° |
| CAG | CAH | CAT | 120.9° | 120.1° |
| CAH | CAG | H6 | 119.4° | 119.9° |
| CAJ | CAI | CAH | 121.6° | 120.0° |
| CAI | CAJ | H1 | 119.6° | 120.0° |
| CAJ | CAI | H2 | 119.2° | 120.0° |
| CAI | CAH | CAT | 121.1° | 120.0° |
| CAH | CAI | H2 | 119.2° | 120.0° |
| CAH | CAT | H3 | 109.5° | 109.5° |
| CAH | CAT | H4 | 109.5° | 109.4° |
| CAH | CAT | H5 | 109.5° | 109.5° |
| H3 | CAT | H4 | 109.5° | 109.4° |
| H3 | CAT | H5 | 109.5° | 109.5° |
| H4 | CAT | H5 | 109.4° | 109.5° |
| H8 | CAM | H9 | 109.5° | 109.5° |
| H11 | CAN | H12 | 109.5° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAP | CAN | CAO | H11 | 110.0° | 107.5° |
| CAP | CAN | CAO | H12 | 110.0° | 107.5° |
| CAN | CAP | CAD | CAE | 4.4° | 8.4° |
| CAN | CAP | CAD | CAO | 73.0° | 68.6° |
| CAN | CAP | CAD | H13 | 146.9° | 145.7° |
| CAN | CAP | CAO | H13 | 104.4° | 107.5° |
| CAN | CAP | CAD | CAC | 173.7° | 171.4° |
| CAP | CAN | CAO | CAQ | 111.0° | 107.5° |
| CAP | CAN | CAO | CAM | 109.4° | 107.5° |
| CAP | CAN | H11 | H12 | 143.7° | 145.7° |
| CAN | CAO | CAQ | OAR | 60.8° | 68.7° |
| CAN | CAO | CAQ | CAM | 142.0° | 145.7° |
| CAN | CAO | CAQ | OAS | 119.0° | 111.3° |
| CAN | CAO | CAM | CAK | 162.9° | 111.2° |
| CAN | CAO | CAM | H8 | 41.9° | 8.7° |
| CAN | CAO | CAM | H9 | 76.2° | 128.7° |
| CAO | CAN | H11 | H12 | 143.7° | 145.7° |
| CAF | CAE | CAD | H18 | 180.0° | 179.5° |
| CAE | CAF | CAA | H17 | 180.0° | 179.8° |
| CAF | CAE | CAD | CAP | 179.3° | 179.8° |
| CAF | CAE | CAD | CAC | 2.6° | 0.5° |
| CAE | CAF | CAA | CAB | 0.3° | 0.2° |
| CAE | CAF | CAA | H16 | 179.7° | 179.8° |
| CAD | CAE | CAF | CAA | 1.0° | 0.5° |
| CAE | CAD | CAP | CAC | 178.2° | 179.8° |
| CAE | CAD | CAP | CAO | 68.6° | 60.2° |
| CAE | CAD | CAC | CAB | 3.0° | 0.2° |
| CAE | CAD | CAP | H13 | 151.3° | 154.1° |
| CAE | CAD | CAC | H14 | 177.0° | 179.8° |
| CAD | CAE | CAF | H17 | 179.0° | 179.7° |
| CAF | CAA | CAB | H16 | 180.0° | 180.0° |
| CAF | CAA | CAB | CAC | 0.1° | 0.1° |
| CAF | CAA | CAB | H15 | 179.9° | 180.0° |
| CAA | CAF | CAE | H18 | 179.0° | 180.0° |
| CAD | CAP | CAO | H13 | 140.7° | 145.1° |
| CAP | CAD | CAC | CAB | 178.7° | 180.0° |
| CAD | CAP | CAO | CAQ | 145.2° | 145.0° |
| CAD | CAP | CAO | CAM | 5.8° | 0.1° |
| CAD | CAP | CAN | H11 | 0.2° | 145.0° |
| CAD | CAP | CAN | H12 | 140.2° | 0.0° |
| CAP | CAD | CAC | H14 | 1.3° | 0.0° |
| CAP | CAD | CAE | H18 | 0.7° | 0.2° |
| CAO | CAP | CAD | CAC | 113.2° | 120.0° |
| CAP | CAO | CAQ | OAR | 4.6° | 0.1° |
| CAP | CAO | CAQ | CAM | 152.6° | 145.6° |
| CAP | CAO | CAQ | OAS | 175.6° | 180.0° |
| CAP | CAO | CAM | CAK | 93.6° | 179.9° |
| CAP | CAO | CAM | H8 | 27.3° | 60.0° |
| CAP | CAO | CAM | H9 | 145.4° | 60.1° |
| CAD | CAC | CAB | CAA | 1.8° | 0.1° |
| CAD | CAC | CAB | H14 | 180.0° | 180.0° |
| CAC | CAD | CAP | H13 | 26.9° | 25.7° |
| CAD | CAC | CAB | H15 | 178.2° | 180.0° |
| CAC | CAD | CAE | H18 | 177.4° | 180.0° |
| CAA | CAB | CAC | H15 | 180.0° | 179.9° |
| CAA | CAB | CAC | H14 | 178.2° | 180.0° |
| CAB | CAA | CAF | H17 | 179.8° | 180.0° |
| CAC | CAB | CAA | H16 | 179.9° | 180.0° |
| OAR | CAQ | CAO | OAS | 179.8° | 180.0° |
| OAR | CAQ | CAO | CAM | 157.2° | 145.5° |
| OAR | CAQ | OAS | H10 | 0.0° | 0.0° |
| CAQ | CAO | CAM | CAK | 58.4° | 34.5° |
| CAQ | CAO | CAM | H8 | 179.3° | 154.4° |
| CAQ | CAO | CAM | H9 | 62.5° | 85.5° |
| CAO | CAQ | OAS | H10 | 179.8° | 180.0° |
| CAQ | CAO | CAN | H11 | 139.0° | 0.0° |
| CAQ | CAO | CAN | H12 | 1.0° | 145.0° |
| CAQ | CAO | CAP | H13 | 4.5° | 0.0° |
| CAM | CAO | CAQ | OAS | 23.0° | 34.4° |
| CAO | CAM | CAK | H8 | 120.9° | 119.9° |
| CAO | CAM | CAK | H9 | 120.9° | 120.1° |
| CAO | CAM | CAK | CAL | 30.9° | 90.0° |
| CAO | CAM | CAK | CAJ | 146.5° | 90.5° |
| CAO | CAM | H8 | H9 | 117.2° | 120.1° |
| CAM | CAO | CAN | H11 | 0.6° | 145.0° |
| CAM | CAO | CAN | H12 | 140.6° | 0.0° |
| CAM | CAO | CAP | H13 | 146.5° | 145.0° |
| CAM | CAK | CAL | CAJ | 177.4° | 179.5° |
| CAM | CAK | CAL | CAG | 179.3° | 180.0° |
| CAM | CAK | CAJ | CAI | 179.8° | 180.0° |
| CAM | CAK | CAJ | H1 | 0.2° | 0.3° |
| CAM | CAK | CAL | H7 | 0.7° | 0.5° |
| CAK | CAM | H8 | H9 | 117.2° | 120.0° |
| CAK | CAL | CAG | H7 | 180.0° | 179.5° |
| CAK | CAL | CAG | CAH | 2.9° | 0.2° |
| CAL | CAK | CAJ | CAI | 2.7° | 0.6° |
| CAL | CAK | CAJ | H1 | 177.3° | 179.7° |
| CAK | CAL | CAG | H6 | 177.1° | 179.7° |
| CAL | CAK | CAM | H8 | 90.0° | 150.0° |
| CAL | CAK | CAM | H9 | 151.8° | 30.0° |
| CAG | CAL | CAK | CAJ | 3.4° | 0.5° |
| CAL | CAG | CAH | H6 | 180.0° | 180.0° |
| CAL | CAG | CAH | CAI | 1.6° | 0.0° |
| CAL | CAG | CAH | CAT | 179.0° | 180.0° |
| CAK | CAJ | CAI | H1 | 180.0° | 179.7° |
| CAK | CAJ | CAI | CAH | 1.5° | 0.3° |
| CAK | CAJ | CAI | H2 | 178.4° | 179.7° |
| CAJ | CAK | CAL | H7 | 176.7° | 180.0° |
| CAJ | CAK | CAM | H8 | 92.6° | 29.4° |
| CAJ | CAK | CAM | H9 | 25.6° | 149.4° |
| CAG | CAH | CAI | CAJ | 0.9° | 0.0° |
| CAG | CAH | CAI | CAT | 179.4° | 180.0° |
| CAG | CAH | CAI | H2 | 179.1° | 180.0° |
| CAG | CAH | CAT | H3 | 89.7° | 90.0° |
| CAG | CAH | CAT | H4 | 150.3° | 30.0° |
| CAG | CAH | CAT | H5 | 30.3° | 150.0° |
| CAH | CAG | CAL | H7 | 177.2° | 179.7° |
| CAJ | CAI | CAH | H2 | 180.0° | 179.9° |
| CAJ | CAI | CAH | CAT | 179.7° | 180.0° |
| CAH | CAI | CAJ | H1 | 178.5° | 180.0° |
| CAI | CAH | CAT | H3 | 89.7° | 90.0° |
| CAI | CAH | CAT | H4 | 30.4° | 150.0° |
| CAI | CAH | CAT | H5 | 150.3° | 30.0° |
| CAI | CAH | CAG | H6 | 178.4° | 180.0° |
| CAT | CAH | CAI | H2 | 0.3° | 0.0° |
| CAH | CAT | H3 | H4 | 120.0° | 119.9° |
| CAH | CAT | H3 | H5 | 120.0° | 120.0° |
| CAH | CAT | H4 | H5 | 120.0° | 120.0° |
| CAT | CAH | CAG | H6 | 1.0° | 0.0° |
| H1 | CAJ | CAI | H2 | 1.5° | 0.1° |
| H3 | CAT | H4 | H5 | 120.0° | 120.1° |
| H6 | CAG | CAL | H7 | 2.8° | 0.3° |
| H11 | CAN | CAP | H13 | 146.9° | 0.0° |
| H12 | CAN | CAP | H13 | 6.9° | 145.0° |
| H14 | CAC | CAB | H15 | 1.8° | 0.1° |
| H15 | CAB | CAA | H16 | 0.1° | 0.1° |
| H16 | CAA | CAF | H17 | 0.2° | 0.1° |
| H17 | CAF | CAE | H18 | 1.1° | 0.2° |
