41F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAD | doub | 1.38Å | 1.40Å | Aromatic |
| CAB | CAC | sing | 1.38Å | 1.39Å | Aromatic |
| CAD | CAF | sing | 1.38Å | 1.40Å | Aromatic |
| CAC | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAT | doub | 1.39Å | 1.40Å | Aromatic |
| CAE | CAT | sing | 1.39Å | 1.40Å | Aromatic |
| CAT | NAX | sing | 1.40Å | 1.35Å | |
| NAX | CAM | sing | 1.47Å | 1.47Å | |
| NAX | CAL | sing | 1.47Å | 1.49Å | |
| CAM | CAK | sing | 1.53Å | 1.52Å | |
| CAL | CAJ | sing | 1.53Å | 1.54Å | |
| CAK | NAW | sing | 1.47Å | 1.49Å | |
| CAJ | NAW | sing | 1.47Å | 1.49Å | |
| NAW | CAR | sing | 1.35Å | 1.35Å | |
| CAR | NAP | sing | 1.35Å | 1.34Å | |
| CAR | OAA | doub | 1.22Å | 1.23Å | |
| NAP | CAS | sing | 1.40Å | 1.32Å | |
| CAG | CAS | sing | 1.39Å | 1.37Å | Aromatic |
| CAG | CAH | doub | 1.37Å | 1.35Å | Aromatic |
| CAS | CAI | doub | 1.38Å | 1.41Å | Aromatic |
| CAH | CAV | sing | 1.38Å | 1.31Å | Aromatic |
| CAI | CAU | sing | 1.41Å | 1.37Å | Aromatic |
| CAV | CAU | doub | 1.41Å | 1.36Å | Aromatic |
| CAV | SAQ | sing | 1.76Å | 1.55Å | Aromatic |
| CAU | NAO | sing | 1.34Å | 1.35Å | Aromatic |
| SAQ | NAN | sing | 1.57Å | 1.66Å | Aromatic |
| NAO | NAN | doub | 1.27Å | 1.34Å | Aromatic |
| CAI | H1 | sing | 1.08Å | 1.08Å | |
| CAH | H2 | sing | 1.08Å | 1.08Å | |
| CAG | H3 | sing | 1.08Å | 1.08Å | |
| NAP | H4 | sing | 0.97Å | 1.00Å | |
| CAK | H5 | sing | 1.09Å | 1.10Å | |
| CAK | H6 | sing | 1.09Å | 1.10Å | |
| CAM | H7 | sing | 1.09Å | 1.10Å | |
| CAM | H8 | sing | 1.09Å | 1.10Å | |
| CAJ | H9 | sing | 1.09Å | 1.10Å | |
| CAJ | H10 | sing | 1.09Å | 1.10Å | |
| CAL | H11 | sing | 1.09Å | 1.10Å | |
| CAL | H12 | sing | 1.09Å | 1.10Å | |
| CAE | H13 | sing | 1.08Å | 1.08Å | |
| CAC | H14 | sing | 1.08Å | 1.08Å | |
| CAB | H15 | sing | 1.08Å | 1.08Å | |
| CAD | H16 | sing | 1.08Å | 1.08Å | |
| CAF | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | CAB | CAC | 120.3° | 120.1° |
| CAB | CAD | CAF | 119.8° | 120.1° |
| CAD | CAB | H15 | 119.8° | 120.0° |
| CAB | CAD | H16 | 120.1° | 120.0° |
| CAB | CAC | CAE | 119.9° | 120.1° |
| CAB | CAC | H14 | 120.0° | 120.0° |
| CAC | CAB | H15 | 119.9° | 119.9° |
| CAD | CAF | CAT | 119.9° | 119.9° |
| CAF | CAD | H16 | 120.1° | 119.9° |
| CAD | CAF | H17 | 120.0° | 120.0° |
| CAC | CAE | CAT | 120.2° | 119.9° |
| CAC | CAE | H13 | 119.9° | 120.0° |
| CAE | CAC | H14 | 120.1° | 120.0° |
| CAF | CAT | CAE | 119.8° | 119.9° |
| CAF | CAT | NAX | 119.8° | 120.0° |
| CAT | CAF | H17 | 120.0° | 120.1° |
| CAE | CAT | NAX | 120.4° | 120.1° |
| CAT | CAE | H13 | 119.9° | 120.1° |
| CAT | NAX | CAM | 117.5° | 111.0° |
| CAT | NAX | CAL | 121.2° | 111.1° |
| CAM | NAX | CAL | 121.3° | 111.4° |
| NAX | CAM | CAK | 110.6° | 109.4° |
| NAX | CAM | H7 | 109.2° | 109.5° |
| NAX | CAM | H8 | 109.2° | 109.5° |
| NAX | CAL | CAJ | 113.5° | 109.3° |
| NAX | CAL | H11 | 108.4° | 109.6° |
| NAX | CAL | H12 | 108.5° | 109.5° |
| CAM | CAK | NAW | 111.5° | 108.6° |
| CAM | CAK | H5 | 109.0° | 109.7° |
| CAM | CAK | H6 | 109.0° | 109.8° |
| CAK | CAM | H7 | 109.2° | 109.5° |
| CAK | CAM | H8 | 109.2° | 109.5° |
| CAL | CAJ | NAW | 112.2° | 108.5° |
| CAL | CAJ | H9 | 108.8° | 109.6° |
| CAL | CAJ | H10 | 108.8° | 109.8° |
| CAJ | CAL | H11 | 108.5° | 109.5° |
| CAJ | CAL | H12 | 108.4° | 109.5° |
| CAK | NAW | CAJ | 121.2° | 118.2° |
| CAK | NAW | CAR | 116.2° | 120.9° |
| NAW | CAK | H5 | 108.9° | 109.6° |
| NAW | CAK | H6 | 108.9° | 109.6° |
| CAJ | NAW | CAR | 122.6° | 120.8° |
| NAW | CAJ | H9 | 108.8° | 109.6° |
| NAW | CAJ | H10 | 108.8° | 109.6° |
| NAW | CAR | NAP | 111.3° | 120.1° |
| NAW | CAR | OAA | 123.4° | 120.0° |
| NAP | CAR | OAA | 125.3° | 120.0° |
| CAR | NAP | CAS | 130.9° | 120.0° |
| CAR | NAP | H4 | 114.6° | 120.0° |
| NAP | CAS | CAG | 107.5° | 119.6° |
| NAP | CAS | CAI | 132.7° | 119.5° |
| CAS | NAP | H4 | 114.5° | 120.0° |
| CAS | CAG | CAH | 121.0° | 120.1° |
| CAG | CAS | CAI | 119.6° | 121.0° |
| CAS | CAG | H3 | 119.5° | 120.0° |
| CAG | CAH | CAV | 119.0° | 119.8° |
| CAG | CAH | H2 | 120.5° | 120.1° |
| CAH | CAG | H3 | 119.5° | 119.9° |
| CAS | CAI | CAU | 117.3° | 119.9° |
| CAS | CAI | H1 | 121.3° | 120.1° |
| CAH | CAV | CAU | 123.2° | 121.3° |
| CAH | CAV | SAQ | 124.1° | 134.8° |
| CAV | CAH | H2 | 120.5° | 120.1° |
| CAI | CAU | CAV | 119.8° | 117.9° |
| CAI | CAU | NAO | 130.5° | 132.0° |
| CAU | CAI | H1 | 121.4° | 120.1° |
| CAU | CAV | SAQ | 112.6° | 103.9° |
| CAV | CAU | NAO | 109.7° | 110.1° |
| CAV | SAQ | NAN | 95.9° | 95.5° |
| CAU | NAO | NAN | 115.2° | 120.0° |
| SAQ | NAN | NAO | 106.6° | 110.5° |
| H5 | CAK | H6 | 109.5° | 109.6° |
| H7 | CAM | H8 | 109.5° | 109.5° |
| H9 | CAJ | H10 | 109.5° | 109.7° |
| H11 | CAL | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAD | CAB | CAC | H15 | 180.0° | 179.7° |
| CAB | CAD | CAF | H16 | 180.0° | 179.7° |
| CAD | CAB | CAC | CAE | 0.4° | 0.0° |
| CAB | CAD | CAF | CAT | 0.2° | 0.5° |
| CAD | CAB | CAC | H14 | 179.6° | 179.9° |
| CAB | CAD | CAF | H17 | 179.8° | 180.0° |
| CAC | CAB | CAD | CAF | 0.4° | 0.3° |
| CAB | CAC | CAE | H14 | 180.0° | 180.0° |
| CAB | CAC | CAE | CAT | 0.1° | 0.0° |
| CAB | CAC | CAE | H13 | 179.9° | 180.0° |
| CAC | CAB | CAD | H16 | 179.5° | 180.0° |
| CAD | CAF | CAT | H17 | 180.0° | 179.6° |
| CAD | CAF | CAT | CAE | 0.1° | 0.5° |
| CAD | CAF | CAT | NAX | 179.4° | 179.8° |
| CAF | CAD | CAB | H15 | 179.6° | 179.9° |
| CAC | CAE | CAT | CAF | 0.2° | 0.2° |
| CAC | CAE | CAT | H13 | 180.0° | 180.0° |
| CAC | CAE | CAT | NAX | 179.4° | 180.0° |
| CAE | CAC | CAB | H15 | 179.6° | 179.7° |
| CAF | CAT | CAE | NAX | 179.3° | 179.8° |
| CAF | CAT | NAX | CAM | 104.7° | 0.3° |
| CAF | CAT | NAX | CAL | 72.0° | 124.3° |
| CAF | CAT | CAE | H13 | 179.8° | 179.8° |
| CAT | CAF | CAD | H16 | 179.8° | 179.8° |
| CAE | CAT | NAX | CAM | 74.6° | 180.0° |
| CAE | CAT | NAX | CAL | 108.8° | 55.4° |
| CAT | CAE | CAC | H14 | 180.0° | 180.0° |
| CAE | CAT | CAF | H17 | 179.9° | 180.0° |
| CAT | NAX | CAM | CAL | 176.7° | 124.4° |
| CAT | NAX | CAM | CAK | 145.4° | 172.8° |
| CAT | NAX | CAL | CAJ | 167.0° | 172.8° |
| CAT | NAX | CAM | H7 | 94.4° | 67.3° |
| CAT | NAX | CAM | H8 | 25.2° | 52.8° |
| CAT | NAX | CAL | H11 | 72.4° | 52.8° |
| CAT | NAX | CAL | H12 | 46.4° | 67.3° |
| NAX | CAT | CAE | H13 | 0.6° | 0.0° |
| NAX | CAT | CAF | H17 | 0.6° | 0.2° |
| NAX | CAM | CAK | H7 | 120.2° | 119.9° |
| NAX | CAM | CAK | H8 | 120.2° | 120.0° |
| CAM | NAX | CAL | CAJ | 16.4° | 62.8° |
| NAX | CAM | CAK | NAW | 53.1° | 53.8° |
| NAX | CAM | CAK | H5 | 173.4° | 173.5° |
| NAX | CAM | CAK | H6 | 67.2° | 66.0° |
| NAX | CAM | H7 | H8 | 119.5° | 120.0° |
| CAM | NAX | CAL | H11 | 104.2° | 177.2° |
| CAM | NAX | CAL | H12 | 137.0° | 57.1° |
| CAL | NAX | CAM | CAK | 31.2° | 62.8° |
| NAX | CAL | CAJ | H11 | 120.6° | 120.0° |
| NAX | CAL | CAJ | H12 | 120.6° | 119.9° |
| NAX | CAL | CAJ | NAW | 41.3° | 53.7° |
| CAL | NAX | CAM | H7 | 88.9° | 57.1° |
| CAL | NAX | CAM | H8 | 151.4° | 177.1° |
| NAX | CAL | CAJ | H9 | 161.7° | 66.0° |
| NAX | CAL | CAJ | H10 | 79.1° | 173.5° |
| NAX | CAL | H11 | H12 | 118.2° | 120.1° |
| CAM | CAK | NAW | H5 | 120.3° | 119.7° |
| CAM | CAK | NAW | H6 | 120.3° | 119.9° |
| CAM | CAK | NAW | CAJ | 28.8° | 51.4° |
| CAM | CAK | NAW | CAR | 150.1° | 128.8° |
| CAM | CAK | H5 | H6 | 119.1° | 120.6° |
| CAK | CAM | H7 | H8 | 119.5° | 120.1° |
| CAL | CAJ | NAW | CAK | 18.8° | 51.4° |
| CAL | CAJ | NAW | H9 | 120.4° | 119.7° |
| CAL | CAJ | NAW | H10 | 120.4° | 119.9° |
| CAL | CAJ | NAW | CAR | 162.4° | 128.8° |
| CAL | CAJ | H9 | H10 | 118.8° | 120.6° |
| CAJ | CAL | H11 | H12 | 118.1° | 120.0° |
| CAK | NAW | CAJ | CAR | 178.9° | 179.7° |
| CAK | NAW | CAR | NAP | 0.8° | 171.6° |
| CAK | NAW | CAR | OAA | 179.6° | 8.4° |
| NAW | CAK | H5 | H6 | 119.0° | 120.3° |
| NAW | CAK | CAM | H7 | 67.1° | 66.1° |
| NAW | CAK | CAM | H8 | 173.2° | 173.8° |
| CAK | NAW | CAJ | H9 | 139.1° | 68.2° |
| CAK | NAW | CAJ | H10 | 101.6° | 171.3° |
| CAJ | NAW | CAR | NAP | 178.1° | 8.1° |
| CAJ | NAW | CAR | OAA | 0.7° | 171.8° |
| CAJ | NAW | CAK | H5 | 149.1° | 171.2° |
| CAJ | NAW | CAK | H6 | 91.5° | 68.5° |
| NAW | CAJ | H9 | H10 | 118.7° | 120.4° |
| NAW | CAJ | CAL | H11 | 79.3° | 173.8° |
| NAW | CAJ | CAL | H12 | 161.9° | 66.2° |
| NAW | CAR | NAP | OAA | 178.8° | 179.9° |
| NAW | CAR | NAP | CAS | 177.0° | 171.0° |
| NAW | CAR | NAP | H4 | 3.0° | 9.1° |
| CAR | NAW | CAK | H5 | 29.8° | 9.1° |
| CAR | NAW | CAK | H6 | 89.5° | 111.3° |
| CAR | NAW | CAJ | H9 | 42.0° | 111.5° |
| CAR | NAW | CAJ | H10 | 77.2° | 8.9° |
| CAR | NAP | CAS | H4 | 180.0° | 179.9° |
| CAR | NAP | CAS | CAG | 136.1° | 27.9° |
| CAR | NAP | CAS | CAI | 49.1° | 151.6° |
| OAA | CAR | NAP | CAS | 4.2° | 9.0° |
| OAA | CAR | NAP | H4 | 175.8° | 170.9° |
| NAP | CAS | CAG | CAI | 175.6° | 179.4° |
| NAP | CAS | CAG | CAH | 177.7° | 180.0° |
| NAP | CAS | CAI | CAU | 176.6° | 180.0° |
| NAP | CAS | CAI | H1 | 3.3° | 0.3° |
| NAP | CAS | CAG | H3 | 2.3° | 0.5° |
| CAS | CAG | CAH | H3 | 180.0° | 179.4° |
| CAS | CAG | CAH | CAV | 0.9° | 0.3° |
| CAG | CAS | CAI | CAU | 2.3° | 0.6° |
| CAG | CAS | CAI | H1 | 177.7° | 179.8° |
| CAS | CAG | CAH | H2 | 179.2° | 179.8° |
| CAG | CAS | NAP | H4 | 43.9° | 152.0° |
| CAH | CAG | CAS | CAI | 2.1° | 0.6° |
| CAG | CAH | CAV | H2 | 180.0° | 180.0° |
| CAG | CAH | CAV | CAU | 0.1° | 0.0° |
| CAG | CAH | CAV | SAQ | 179.9° | 180.0° |
| CAS | CAI | CAU | H1 | 180.0° | 179.6° |
| CAS | CAI | CAU | CAV | 1.4° | 0.3° |
| CAS | CAI | CAU | NAO | 179.0° | 179.7° |
| CAI | CAS | CAG | H3 | 177.9° | 180.0° |
| CAI | CAS | NAP | H4 | 130.9° | 28.5° |
| CAH | CAV | CAU | CAI | 0.2° | 0.1° |
| CAH | CAV | CAU | SAQ | 180.0° | 180.0° |
| CAH | CAV | CAU | NAO | 179.9° | 180.0° |
| CAH | CAV | SAQ | NAN | 180.0° | 180.0° |
| CAV | CAH | CAG | H3 | 179.2° | 179.7° |
| CAI | CAU | CAV | NAO | 179.7° | 179.9° |
| CAI | CAU | CAV | SAQ | 179.8° | 180.0° |
| CAI | CAU | NAO | NAN | 179.7° | 179.9° |
| CAU | CAV | SAQ | NAN | 0.0° | 0.0° |
| CAV | CAU | NAO | NAN | 0.1° | 0.0° |
| CAV | CAU | CAI | H1 | 178.6° | 180.0° |
| CAU | CAV | CAH | H2 | 179.9° | 180.0° |
| SAQ | CAV | CAU | NAO | 0.1° | 0.0° |
| CAV | SAQ | NAN | NAO | 0.0° | 0.0° |
| SAQ | CAV | CAH | H2 | 0.1° | 0.0° |
| CAU | NAO | NAN | SAQ | 0.1° | 0.0° |
| NAO | CAU | CAI | H1 | 1.0° | 0.1° |
| H2 | CAH | CAG | H3 | 0.8° | 0.3° |
| H5 | CAK | CAM | H7 | 53.2° | 53.6° |
| H5 | CAK | CAM | H8 | 66.5° | 66.5° |
| H6 | CAK | CAM | H7 | 172.6° | 174.1° |
| H6 | CAK | CAM | H8 | 53.0° | 54.0° |
| H9 | CAJ | CAL | H11 | 41.1° | 54.1° |
| H9 | CAJ | CAL | H12 | 77.7° | 174.2° |
| H10 | CAJ | CAL | H11 | 160.3° | 66.5° |
| H10 | CAJ | CAL | H12 | 41.5° | 53.6° |
| H13 | CAE | CAC | H14 | 0.1° | 0.0° |
| H14 | CAC | CAB | H15 | 0.4° | 0.3° |
| H15 | CAB | CAD | H16 | 0.5° | 0.3° |
| H16 | CAD | CAF | H17 | 0.2° | 0.2° |
