44F
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| SAR | CAD | sing | 1.76Å | 1.68Å | Aromatic |
| SAR | CAF | sing | 1.76Å | 1.69Å | Aromatic |
| CAD | CAE | doub | 1.33Å | 1.34Å | Aromatic |
| CAE | CAV | sing | 1.39Å | 1.35Å | Aromatic |
| CAF | CAV | doub | 1.34Å | 1.35Å | Aromatic |
| CAV | NAP | sing | 1.41Å | 1.35Å | |
| NAP | CAS | sing | 1.35Å | 1.34Å | |
| OAB | CAS | doub | 1.22Å | 1.23Å | |
| CAS | NAO | sing | 1.35Å | 1.32Å | |
| NAO | CAL | sing | 1.46Å | 1.46Å | |
| CAL | CAJ | sing | 1.53Å | 1.52Å | |
| CAJ | CAK | sing | 1.53Å | 1.53Å | |
| CAK | NAN | sing | 1.47Å | 1.49Å | |
| NAN | CAM | sing | 1.47Å | 1.47Å | |
| CAA | OAQ | sing | 1.43Å | 1.42Å | |
| CAM | CAU | sing | 1.51Å | 1.53Å | |
| CAG | CAU | doub | 1.38Å | 1.40Å | Aromatic |
| CAG | CAT | sing | 1.38Å | 1.38Å | Aromatic |
| CLC | CAT | sing | 1.74Å | 1.71Å | |
| CAU | CAI | sing | 1.38Å | 1.38Å | Aromatic |
| CAT | CAH | doub | 1.38Å | 1.38Å | Aromatic |
| CAI | CAW | doub | 1.39Å | 1.38Å | Aromatic |
| CAH | CAW | sing | 1.39Å | 1.38Å | Aromatic |
| CAW | OAQ | sing | 1.36Å | 1.35Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAI | H4 | sing | 1.08Å | 1.08Å | |
| CAH | H5 | sing | 1.08Å | 1.08Å | |
| CAG | H6 | sing | 1.08Å | 1.08Å | |
| CAM | H7 | sing | 1.09Å | 1.10Å | |
| CAM | H8 | sing | 1.09Å | 1.10Å | |
| NAN | H9 | sing | 1.01Å | 1.00Å | |
| CAK | H11 | sing | 1.09Å | 1.10Å | |
| CAK | H12 | sing | 1.09Å | 1.10Å | |
| CAJ | H13 | sing | 1.09Å | 1.10Å | |
| CAJ | H14 | sing | 1.09Å | 1.10Å | |
| CAL | H15 | sing | 1.09Å | 1.10Å | |
| CAL | H16 | sing | 1.09Å | 1.10Å | |
| NAO | H17 | sing | 0.97Å | 1.00Å | |
| NAP | H18 | sing | 0.97Å | 1.00Å | |
| CAE | H19 | sing | 1.08Å | 1.08Å | |
| CAD | H20 | sing | 1.08Å | 1.08Å | |
| CAF | H21 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAD | SAR | CAF | 95.2° | 91.0° |
| SAR | CAD | CAE | 107.3° | 109.7° |
| SAR | CAD | H20 | 126.4° | 125.2° |
| SAR | CAF | CAV | 107.4° | 109.6° |
| SAR | CAF | H21 | 126.3° | 125.2° |
| CAD | CAE | CAV | 115.8° | 114.9° |
| CAD | CAE | H19 | 122.1° | 122.6° |
| CAE | CAD | H20 | 126.4° | 125.2° |
| CAE | CAV | CAF | 114.3° | 114.7° |
| CAE | CAV | NAP | 118.7° | 122.6° |
| CAV | CAE | H19 | 122.1° | 122.5° |
| CAF | CAV | NAP | 126.9° | 122.6° |
| CAV | CAF | H21 | 126.3° | 125.2° |
| CAV | NAP | CAS | 126.1° | 120.0° |
| CAV | NAP | H18 | 116.9° | 119.9° |
| NAP | CAS | OAB | 124.0° | 120.0° |
| NAP | CAS | NAO | 116.6° | 120.0° |
| CAS | NAP | H18 | 116.9° | 120.1° |
| OAB | CAS | NAO | 119.3° | 120.0° |
| CAS | NAO | CAL | 121.6° | 120.0° |
| CAS | NAO | H17 | 119.2° | 120.0° |
| NAO | CAL | CAJ | 111.3° | 109.5° |
| NAO | CAL | H15 | 108.9° | 109.5° |
| NAO | CAL | H16 | 108.8° | 109.5° |
| CAL | NAO | H17 | 119.2° | 120.0° |
| CAL | CAJ | CAK | 113.2° | 109.5° |
| CAL | CAJ | H13 | 108.3° | 109.5° |
| CAL | CAJ | H14 | 108.3° | 109.5° |
| CAJ | CAL | H15 | 108.9° | 109.4° |
| CAJ | CAL | H16 | 108.9° | 109.5° |
| CAJ | CAK | NAN | 107.0° | 109.5° |
| CAJ | CAK | H11 | 110.3° | 109.5° |
| CAJ | CAK | H12 | 110.3° | 109.5° |
| CAK | CAJ | H13 | 108.2° | 109.4° |
| CAK | CAJ | H14 | 108.2° | 109.5° |
| CAK | NAN | CAM | 113.2° | 111.0° |
| CAK | NAN | H9 | 108.3° | 111.0° |
| NAN | CAK | H11 | 110.3° | 109.5° |
| NAN | CAK | H12 | 110.3° | 109.4° |
| NAN | CAM | CAU | 118.9° | 109.5° |
| NAN | CAM | H7 | 106.4° | 109.4° |
| NAN | CAM | H8 | 106.4° | 109.5° |
| CAM | NAN | H9 | 108.2° | 110.9° |
| CAA | OAQ | CAW | 115.4° | 117.0° |
| OAQ | CAA | H1 | 109.5° | 109.5° |
| OAQ | CAA | H2 | 109.5° | 109.5° |
| OAQ | CAA | H3 | 109.4° | 109.4° |
| CAM | CAU | CAG | 122.7° | 120.0° |
| CAM | CAU | CAI | 117.7° | 120.0° |
| CAU | CAM | H7 | 106.5° | 109.5° |
| CAU | CAM | H8 | 106.5° | 109.5° |
| CAU | CAG | CAT | 118.6° | 120.1° |
| CAG | CAU | CAI | 119.6° | 120.1° |
| CAU | CAG | H6 | 120.7° | 120.0° |
| CAG | CAT | CLC | 122.2° | 120.0° |
| CAG | CAT | CAH | 121.5° | 120.0° |
| CAT | CAG | H6 | 120.7° | 119.9° |
| CLC | CAT | CAH | 116.3° | 120.0° |
| CAU | CAI | CAW | 120.7° | 120.0° |
| CAU | CAI | H4 | 119.7° | 120.0° |
| CAT | CAH | CAW | 119.5° | 119.9° |
| CAT | CAH | H5 | 120.2° | 120.0° |
| CAI | CAW | CAH | 120.0° | 120.0° |
| CAI | CAW | OAQ | 119.5° | 120.0° |
| CAW | CAI | H4 | 119.6° | 120.0° |
| CAH | CAW | OAQ | 120.4° | 120.0° |
| CAW | CAH | H5 | 120.3° | 120.1° |
| H1 | CAA | H2 | 109.4° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.4° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H7 | CAM | H8 | 112.3° | 109.5° |
| H11 | CAK | H12 | 108.6° | 109.5° |
| H13 | CAJ | H14 | 110.7° | 109.4° |
| H15 | CAL | H16 | 110.1° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| SAR | CAD | CAE | H20 | 180.0° | 180.0° |
| SAR | CAD | CAE | CAV | 0.7° | 0.0° |
| CAD | SAR | CAF | CAV | 0.5° | 0.4° |
| SAR | CAD | CAE | H19 | 179.3° | 180.0° |
| CAD | SAR | CAF | H21 | 179.5° | 180.0° |
| CAF | SAR | CAD | CAE | 0.0° | 0.2° |
| SAR | CAF | CAV | CAE | 1.0° | 0.4° |
| SAR | CAF | CAV | H21 | 180.0° | 179.6° |
| SAR | CAF | CAV | NAP | 177.5° | 179.9° |
| CAF | SAR | CAD | H20 | 180.0° | 179.8° |
| CAD | CAE | CAV | H19 | 180.0° | 180.0° |
| CAD | CAE | CAV | CAF | 1.1° | 0.3° |
| CAD | CAE | CAV | NAP | 177.9° | 179.9° |
| CAE | CAV | CAF | NAP | 176.5° | 179.7° |
| CAE | CAV | NAP | CAS | 168.8° | 25.2° |
| CAE | CAV | NAP | H18 | 11.2° | 154.9° |
| CAV | CAE | CAD | H20 | 179.4° | 180.0° |
| CAE | CAV | CAF | H21 | 179.0° | 180.0° |
| CAF | CAV | NAP | CAS | 7.6° | 154.5° |
| CAF | CAV | NAP | H18 | 172.5° | 25.5° |
| CAF | CAV | CAE | H19 | 178.9° | 179.7° |
| CAV | NAP | CAS | H18 | 180.0° | 180.0° |
| CAV | NAP | CAS | OAB | 6.4° | 5.4° |
| CAV | NAP | CAS | NAO | 175.3° | 174.6° |
| NAP | CAV | CAE | H19 | 2.1° | 0.1° |
| NAP | CAV | CAF | H21 | 2.5° | 0.3° |
| NAP | CAS | OAB | NAO | 178.2° | 180.0° |
| NAP | CAS | NAO | CAL | 178.9° | 180.0° |
| NAP | CAS | NAO | H17 | 1.1° | 0.0° |
| OAB | CAS | NAO | CAL | 0.5° | 0.0° |
| OAB | CAS | NAO | H17 | 179.5° | 180.0° |
| OAB | CAS | NAP | H18 | 173.6° | 174.6° |
| CAS | NAO | CAL | H17 | 180.0° | 180.0° |
| CAS | NAO | CAL | CAJ | 179.6° | 180.0° |
| CAS | NAO | CAL | H15 | 59.6° | 60.0° |
| CAS | NAO | CAL | H16 | 60.4° | 60.0° |
| NAO | CAS | NAP | H18 | 4.7° | 5.4° |
| NAO | CAL | CAJ | H15 | 120.0° | 120.0° |
| NAO | CAL | CAJ | H16 | 120.0° | 120.0° |
| NAO | CAL | CAJ | CAK | 79.5° | 180.0° |
| NAO | CAL | CAJ | H13 | 40.5° | 60.1° |
| NAO | CAL | CAJ | H14 | 160.5° | 59.9° |
| NAO | CAL | H15 | H16 | 119.2° | 120.0° |
| CAL | CAJ | CAK | H13 | 120.0° | 120.0° |
| CAL | CAJ | CAK | H14 | 120.0° | 120.1° |
| CAL | CAJ | CAK | NAN | 179.9° | 180.0° |
| CAL | CAJ | CAK | H11 | 60.1° | 60.0° |
| CAL | CAJ | CAK | H12 | 59.8° | 60.0° |
| CAL | CAJ | H13 | H14 | 118.5° | 120.1° |
| CAJ | CAL | H15 | H16 | 119.3° | 120.0° |
| CAJ | CAL | NAO | H17 | 0.4° | 0.0° |
| CAJ | CAK | NAN | H11 | 120.0° | 120.0° |
| CAJ | CAK | NAN | H12 | 120.0° | 120.0° |
| CAJ | CAK | NAN | CAM | 172.3° | 180.0° |
| CAJ | CAK | NAN | H9 | 67.7° | 56.1° |
| CAJ | CAK | H11 | H12 | 121.0° | 120.0° |
| CAK | CAJ | H13 | H14 | 118.5° | 119.9° |
| CAK | CAJ | CAL | H15 | 160.5° | 60.0° |
| CAK | CAJ | CAL | H16 | 40.5° | 60.0° |
| CAK | NAN | CAM | H9 | 120.0° | 123.9° |
| CAK | NAN | CAM | CAU | 54.6° | 179.9° |
| CAK | NAN | CAM | H7 | 174.6° | 60.0° |
| CAK | NAN | CAM | H8 | 65.4° | 60.0° |
| NAN | CAK | H11 | H12 | 121.0° | 120.0° |
| NAN | CAK | CAJ | H13 | 59.9° | 59.9° |
| NAN | CAK | CAJ | H14 | 60.1° | 60.0° |
| NAN | CAM | CAU | H7 | 120.0° | 120.0° |
| NAN | CAM | CAU | H8 | 120.0° | 120.0° |
| NAN | CAM | CAU | CAG | 94.7° | 90.0° |
| NAN | CAM | CAU | CAI | 87.9° | 89.7° |
| NAN | CAM | H7 | H8 | 116.1° | 120.0° |
| CAM | NAN | CAK | H11 | 52.3° | 60.0° |
| CAM | NAN | CAK | H12 | 67.7° | 60.0° |
| CAA | OAQ | CAW | CAI | 145.3° | 180.0° |
| CAA | OAQ | CAW | CAH | 36.0° | 0.3° |
| OAQ | CAA | H1 | H2 | 120.0° | 120.0° |
| OAQ | CAA | H1 | H3 | 120.0° | 119.9° |
| OAQ | CAA | H2 | H3 | 120.0° | 120.0° |
| CAM | CAU | CAG | CAI | 177.3° | 179.7° |
| CAM | CAU | CAG | CAT | 178.8° | 180.0° |
| CAM | CAU | CAI | CAW | 179.6° | 179.7° |
| CAM | CAU | CAI | H4 | 0.4° | 0.2° |
| CAM | CAU | CAG | H6 | 1.2° | 0.3° |
| CAU | CAM | H7 | H8 | 116.1° | 120.0° |
| CAU | CAM | NAN | H9 | 65.5° | 56.0° |
| CAU | CAG | CAT | H6 | 180.0° | 179.7° |
| CAU | CAG | CAT | CLC | 179.4° | 179.7° |
| CAU | CAG | CAT | CAH | 0.3° | 0.3° |
| CAG | CAU | CAI | CAW | 2.1° | 0.0° |
| CAG | CAU | CAI | H4 | 177.9° | 179.9° |
| CAG | CAU | CAM | H7 | 25.3° | 150.0° |
| CAG | CAU | CAM | H8 | 145.3° | 30.0° |
| CAG | CAT | CLC | CAH | 179.7° | 180.0° |
| CAT | CAG | CAU | CAI | 1.5° | 0.3° |
| CAG | CAT | CAH | CAW | 0.4° | 0.0° |
| CAG | CAT | CAH | H5 | 179.6° | 180.0° |
| CLC | CAT | CAH | CAW | 179.9° | 180.0° |
| CLC | CAT | CAH | H5 | 0.1° | 0.0° |
| CLC | CAT | CAG | H6 | 0.6° | 0.0° |
| CAU | CAI | CAW | H4 | 180.0° | 179.9° |
| CAU | CAI | CAW | CAH | 1.4° | 0.3° |
| CAU | CAI | CAW | OAQ | 179.9° | 180.0° |
| CAI | CAU | CAG | H6 | 178.5° | 180.0° |
| CAI | CAU | CAM | H7 | 152.1° | 30.3° |
| CAI | CAU | CAM | H8 | 32.1° | 150.3° |
| CAT | CAH | CAW | CAI | 0.1° | 0.3° |
| CAT | CAH | CAW | H5 | 180.0° | 180.0° |
| CAT | CAH | CAW | OAQ | 178.8° | 180.0° |
| CAH | CAT | CAG | H6 | 179.7° | 180.0° |
| CAI | CAW | CAH | OAQ | 178.6° | 179.7° |
| CAI | CAW | CAH | H5 | 179.9° | 179.7° |
| CAH | CAW | CAI | H4 | 178.6° | 179.8° |
| CAW | OAQ | CAA | H1 | 180.0° | 60.0° |
| CAW | OAQ | CAA | H2 | 60.0° | 60.0° |
| CAW | OAQ | CAA | H3 | 60.0° | 180.0° |
| OAQ | CAW | CAI | H4 | 0.1° | 0.1° |
| OAQ | CAW | CAH | H5 | 1.2° | 0.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H7 | CAM | NAN | H9 | 54.5° | 64.0° |
| H8 | CAM | NAN | H9 | 174.5° | 176.1° |
| H9 | NAN | CAK | H11 | 172.3° | 63.9° |
| H9 | NAN | CAK | H12 | 52.3° | 176.1° |
| H11 | CAK | CAJ | H13 | 179.9° | 180.0° |
| H11 | CAK | CAJ | H14 | 59.9° | 60.1° |
| H12 | CAK | CAJ | H13 | 60.2° | 60.0° |
| H12 | CAK | CAJ | H14 | 179.8° | 179.9° |
| H13 | CAJ | CAL | H15 | 79.5° | 180.0° |
| H13 | CAJ | CAL | H16 | 160.5° | 60.0° |
| H14 | CAJ | CAL | H15 | 40.5° | 60.0° |
| H14 | CAJ | CAL | H16 | 79.5° | 180.0° |
| H15 | CAL | NAO | H17 | 120.4° | 120.0° |
| H16 | CAL | NAO | H17 | 119.6° | 120.0° |
| H19 | CAE | CAD | H20 | 0.6° | 0.0° |
