B0Q
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CAE | doub | 1.38Å | 1.39Å | Aromatic |
| CAC | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAE | CAH | sing | 1.38Å | 1.39Å | Aromatic |
| CAD | CAG | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAS | doub | 1.38Å | 1.39Å | Aromatic |
| CAG | CAS | sing | 1.38Å | 1.39Å | Aromatic |
| CAS | CAM | sing | 1.51Å | 1.40Å | |
| CAM | NAY | sing | 1.47Å | 1.49Å | |
| CAK | NAY | sing | 1.36Å | 1.34Å | Aromatic |
| CAK | CAF | doub | 1.36Å | 1.33Å | Aromatic |
| NAY | CAU | sing | 1.37Å | 1.34Å | Aromatic |
| CAF | NAN | sing | 1.33Å | 1.33Å | Aromatic |
| CAU | NAN | doub | 1.32Å | 1.33Å | Aromatic |
| CAU | CAR | sing | 1.47Å | 1.35Å | |
| OAB | CAR | doub | 1.22Å | 1.23Å | |
| CAR | NAQ | sing | 1.35Å | 1.35Å | |
| NAQ | CAT | sing | 1.40Å | 1.36Å | |
| CAT | CAL | doub | 1.38Å | 1.39Å | Aromatic |
| CAT | CAI | sing | 1.40Å | 1.38Å | Aromatic |
| CAL | CAW | sing | 1.39Å | 1.35Å | Aromatic |
| CAA | NAX | sing | 1.46Å | 1.48Å | |
| CAI | CAJ | doub | 1.36Å | 1.39Å | Aromatic |
| CAW | NAX | sing | 1.38Å | 1.33Å | Aromatic |
| CAW | CAV | doub | 1.41Å | 1.33Å | Aromatic |
| NAX | NAP | sing | 1.40Å | 1.30Å | Aromatic |
| CAV | CAJ | sing | 1.40Å | 1.33Å | Aromatic |
| CAV | NAO | sing | 1.35Å | 1.33Å | Aromatic |
| NAP | NAO | doub | 1.29Å | 1.23Å | Aromatic |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAC | H4 | sing | 1.08Å | 1.08Å | |
| CAD | H5 | sing | 1.08Å | 1.08Å | |
| CAE | H6 | sing | 1.08Å | 1.08Å | |
| CAF | H7 | sing | 1.08Å | 1.08Å | |
| CAG | H8 | sing | 1.08Å | 1.08Å | |
| CAH | H9 | sing | 1.08Å | 1.08Å | |
| CAI | H10 | sing | 1.08Å | 1.08Å | |
| CAJ | H11 | sing | 1.08Å | 1.08Å | |
| CAK | H12 | sing | 1.08Å | 1.08Å | |
| CAL | H13 | sing | 1.08Å | 1.08Å | |
| CAM | H14 | sing | 1.09Å | 1.10Å | |
| CAM | H15 | sing | 1.09Å | 1.10Å | |
| NAQ | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAE | CAC | CAD | 119.7° | 120.0° |
| CAC | CAE | CAH | 120.3° | 120.0° |
| CAE | CAC | H4 | 120.2° | 120.0° |
| CAC | CAE | H6 | 119.9° | 120.0° |
| CAC | CAD | CAG | 119.9° | 120.0° |
| CAD | CAC | H4 | 120.2° | 120.0° |
| CAC | CAD | H5 | 120.0° | 120.0° |
| CAE | CAH | CAS | 120.1° | 120.0° |
| CAH | CAE | H6 | 119.9° | 120.0° |
| CAE | CAH | H9 | 119.9° | 120.0° |
| CAD | CAG | CAS | 120.5° | 120.0° |
| CAG | CAD | H5 | 120.1° | 120.0° |
| CAD | CAG | H8 | 119.8° | 120.0° |
| CAH | CAS | CAG | 119.6° | 120.0° |
| CAH | CAS | CAM | 120.5° | 119.9° |
| CAS | CAH | H9 | 119.9° | 120.1° |
| CAG | CAS | CAM | 120.0° | 120.0° |
| CAS | CAG | H8 | 119.8° | 120.0° |
| CAS | CAM | NAY | 110.9° | 109.5° |
| CAS | CAM | H14 | 109.1° | 109.5° |
| CAS | CAM | H15 | 109.1° | 109.4° |
| CAM | NAY | CAK | 120.8° | 126.5° |
| CAM | NAY | CAU | 132.8° | 126.5° |
| NAY | CAM | H14 | 109.1° | 109.5° |
| NAY | CAM | H15 | 109.1° | 109.5° |
| NAY | CAK | CAF | 108.9° | 107.0° |
| CAK | NAY | CAU | 106.4° | 107.0° |
| NAY | CAK | H12 | 125.5° | 126.4° |
| CAK | CAF | NAN | 107.9° | 108.4° |
| CAK | CAF | H7 | 126.0° | 125.8° |
| CAF | CAK | H12 | 125.5° | 126.5° |
| NAY | CAU | NAN | 109.2° | 108.3° |
| NAY | CAU | CAR | 128.5° | 125.9° |
| CAF | NAN | CAU | 107.6° | 109.2° |
| NAN | CAF | H7 | 126.1° | 125.8° |
| NAN | CAU | CAR | 122.3° | 125.8° |
| CAU | CAR | OAB | 121.9° | 120.0° |
| CAU | CAR | NAQ | 112.5° | 120.0° |
| OAB | CAR | NAQ | 125.6° | 120.0° |
| CAR | NAQ | CAT | 124.4° | 120.0° |
| CAR | NAQ | H16 | 117.8° | 120.0° |
| NAQ | CAT | CAL | 126.9° | 119.8° |
| NAQ | CAT | CAI | 116.5° | 119.9° |
| CAT | NAQ | H16 | 117.8° | 120.0° |
| CAL | CAT | CAI | 116.5° | 120.3° |
| CAT | CAL | CAW | 119.9° | 119.6° |
| CAT | CAL | H13 | 120.0° | 120.2° |
| CAT | CAI | CAJ | 121.5° | 120.6° |
| CAT | CAI | H10 | 119.3° | 119.6° |
| CAL | CAW | NAX | 132.9° | 133.9° |
| CAL | CAW | CAV | 122.4° | 120.0° |
| CAW | CAL | H13 | 120.0° | 120.2° |
| CAA | NAX | CAW | 126.2° | 126.7° |
| CAA | NAX | NAP | 124.7° | 126.8° |
| NAX | CAA | H1 | 109.5° | 109.5° |
| NAX | CAA | H2 | 109.5° | 109.5° |
| NAX | CAA | H3 | 109.5° | 109.5° |
| CAI | CAJ | CAV | 119.0° | 120.0° |
| CAJ | CAI | H10 | 119.2° | 119.7° |
| CAI | CAJ | H11 | 120.5° | 119.9° |
| NAX | CAW | CAV | 104.7° | 106.1° |
| CAW | NAX | NAP | 109.1° | 106.5° |
| CAW | CAV | CAJ | 120.6° | 119.4° |
| CAW | CAV | NAO | 107.5° | 107.7° |
| NAX | NAP | NAO | 109.1° | 109.4° |
| CAJ | CAV | NAO | 131.9° | 132.9° |
| CAV | CAJ | H11 | 120.5° | 120.0° |
| CAV | NAO | NAP | 109.6° | 110.3° |
| H1 | CAA | H2 | 109.5° | 109.4° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.4° | 109.5° |
| H14 | CAM | H15 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAE | CAC | CAD | H4 | 180.0° | 179.6° |
| CAC | CAE | CAH | H6 | 180.0° | 179.9° |
| CAE | CAC | CAD | CAG | 0.1° | 0.1° |
| CAC | CAE | CAH | CAS | 0.2° | 0.1° |
| CAE | CAC | CAD | H5 | 179.9° | 180.0° |
| CAC | CAE | CAH | H9 | 179.8° | 180.0° |
| CAD | CAC | CAE | CAH | 0.1° | 0.1° |
| CAC | CAD | CAG | H5 | 180.0° | 179.9° |
| CAC | CAD | CAG | CAS | 0.2° | 0.0° |
| CAD | CAC | CAE | H6 | 179.9° | 180.0° |
| CAC | CAD | CAG | H8 | 179.8° | 179.9° |
| CAE | CAH | CAS | H9 | 180.0° | 179.9° |
| CAE | CAH | CAS | CAG | 0.1° | 0.0° |
| CAE | CAH | CAS | CAM | 179.7° | 180.0° |
| CAH | CAE | CAC | H4 | 179.9° | 179.7° |
| CAD | CAG | CAS | CAH | 0.1° | 0.0° |
| CAD | CAG | CAS | H8 | 180.0° | 179.9° |
| CAD | CAG | CAS | CAM | 179.9° | 179.9° |
| CAG | CAD | CAC | H4 | 179.9° | 179.7° |
| CAH | CAS | CAG | CAM | 179.8° | 180.0° |
| CAH | CAS | CAM | NAY | 38.1° | 96.1° |
| CAS | CAH | CAE | H6 | 179.8° | 180.0° |
| CAH | CAS | CAG | H8 | 179.9° | 180.0° |
| CAH | CAS | CAM | H14 | 82.2° | 23.9° |
| CAH | CAS | CAM | H15 | 158.3° | 144.0° |
| CAG | CAS | CAM | NAY | 141.7° | 83.9° |
| CAS | CAG | CAD | H5 | 179.8° | 179.9° |
| CAG | CAS | CAH | H9 | 179.9° | 179.9° |
| CAG | CAS | CAM | H14 | 98.1° | 156.0° |
| CAG | CAS | CAM | H15 | 21.5° | 36.0° |
| CAS | CAM | NAY | H14 | 120.2° | 120.0° |
| CAS | CAM | NAY | H15 | 120.3° | 119.9° |
| CAS | CAM | NAY | CAK | 124.4° | 92.7° |
| CAS | CAM | NAY | CAU | 56.6° | 86.9° |
| CAM | CAS | CAG | H8 | 0.2° | 0.0° |
| CAM | CAS | CAH | H9 | 0.3° | 0.1° |
| CAS | CAM | H14 | H15 | 119.3° | 120.0° |
| CAM | NAY | CAK | CAU | 179.2° | 179.7° |
| CAM | NAY | CAK | CAF | 179.5° | 180.0° |
| CAM | NAY | CAU | NAN | 179.9° | 179.8° |
| CAM | NAY | CAU | CAR | 2.2° | 0.3° |
| CAM | NAY | CAK | H12 | 0.5° | 0.0° |
| NAY | CAM | H14 | H15 | 119.3° | 120.0° |
| NAY | CAK | CAF | H12 | 180.0° | 180.0° |
| NAY | CAK | CAF | NAN | 0.3° | 0.0° |
| CAK | NAY | CAU | NAN | 0.8° | 0.5° |
| CAK | NAY | CAU | CAR | 178.8° | 180.0° |
| NAY | CAK | CAF | H7 | 179.7° | 179.7° |
| CAK | NAY | CAM | H14 | 4.2° | 147.2° |
| CAK | NAY | CAM | H15 | 115.3° | 27.2° |
| CAF | CAK | NAY | CAU | 0.3° | 0.3° |
| CAK | CAF | NAN | H7 | 180.0° | 179.7° |
| CAK | CAF | NAN | CAU | 0.8° | 0.3° |
| NAY | CAU | NAN | CAF | 1.0° | 0.5° |
| NAY | CAU | NAN | CAR | 178.1° | 179.5° |
| NAY | CAU | CAR | OAB | 8.4° | 5.3° |
| NAY | CAU | CAR | NAQ | 170.3° | 174.6° |
| CAU | NAY | CAK | H12 | 179.7° | 179.7° |
| CAU | NAY | CAM | H14 | 176.8° | 33.2° |
| CAU | NAY | CAM | H15 | 63.6° | 153.2° |
| CAF | NAN | CAU | CAR | 179.1° | 180.0° |
| NAN | CAF | CAK | H12 | 179.7° | 180.0° |
| NAN | CAU | CAR | OAB | 173.9° | 174.1° |
| NAN | CAU | CAR | NAQ | 7.5° | 5.9° |
| CAU | NAN | CAF | H7 | 179.2° | 180.0° |
| CAU | CAR | OAB | NAQ | 178.5° | 180.0° |
| CAU | CAR | NAQ | CAT | 176.2° | 175.3° |
| CAU | CAR | NAQ | H16 | 3.8° | 4.6° |
| OAB | CAR | NAQ | CAT | 2.4° | 4.8° |
| OAB | CAR | NAQ | H16 | 177.6° | 175.3° |
| CAR | NAQ | CAT | H16 | 180.0° | 179.9° |
| CAR | NAQ | CAT | CAL | 15.8° | 36.9° |
| CAR | NAQ | CAT | CAI | 163.2° | 143.1° |
| NAQ | CAT | CAL | CAI | 179.0° | 180.0° |
| NAQ | CAT | CAL | CAW | 179.6° | 179.4° |
| NAQ | CAT | CAI | CAJ | 179.2° | 180.0° |
| NAQ | CAT | CAI | H10 | 0.8° | 0.2° |
| NAQ | CAT | CAL | H13 | 0.4° | 0.6° |
| CAT | CAL | CAW | H13 | 180.0° | 180.0° |
| CAL | CAT | CAI | CAJ | 0.1° | 0.1° |
| CAT | CAL | CAW | NAX | 179.5° | 180.0° |
| CAT | CAL | CAW | CAV | 0.5° | 0.8° |
| CAL | CAT | CAI | H10 | 179.8° | 179.8° |
| CAL | CAT | NAQ | H16 | 164.2° | 143.2° |
| CAI | CAT | CAL | CAW | 0.6° | 0.6° |
| CAT | CAI | CAJ | H10 | 180.0° | 179.9° |
| CAT | CAI | CAJ | CAV | 0.6° | 0.2° |
| CAT | CAI | CAJ | H11 | 179.5° | 179.7° |
| CAI | CAT | CAL | H13 | 179.4° | 179.4° |
| CAI | CAT | NAQ | H16 | 16.8° | 36.8° |
| CAL | CAW | NAX | CAA | 0.9° | 0.0° |
| CAL | CAW | NAX | CAV | 179.2° | 179.2° |
| CAL | CAW | NAX | NAP | 179.9° | 179.4° |
| CAL | CAW | CAV | CAJ | 0.3° | 0.6° |
| CAL | CAW | CAV | NAO | 179.6° | 179.5° |
| CAA | NAX | CAW | NAP | 179.0° | 179.4° |
| CAA | NAX | CAW | CAV | 179.9° | 179.2° |
| CAA | NAX | NAP | NAO | 179.8° | 179.2° |
| NAX | CAA | H1 | H2 | 120.0° | 119.9° |
| NAX | CAA | H1 | H3 | 120.0° | 120.0° |
| NAX | CAA | H2 | H3 | 120.0° | 120.1° |
| CAI | CAJ | CAV | CAW | 0.7° | 0.1° |
| CAI | CAJ | CAV | H11 | 180.0° | 179.9° |
| CAI | CAJ | CAV | NAO | 180.0° | 180.0° |
| NAX | CAW | CAV | CAJ | 179.1° | 179.9° |
| NAX | CAW | CAV | NAO | 0.3° | 0.1° |
| CAW | NAX | NAP | NAO | 1.2° | 0.1° |
| CAW | NAX | CAA | H1 | 178.8° | 90.1° |
| CAW | NAX | CAA | H2 | 58.8° | 150.0° |
| CAW | NAX | CAA | H3 | 61.1° | 30.0° |
| NAX | CAW | CAL | H13 | 0.4° | 0.0° |
| CAV | CAW | NAX | NAP | 0.9° | 0.1° |
| CAW | CAV | CAJ | NAO | 179.2° | 179.9° |
| CAW | CAV | NAO | NAP | 0.4° | 0.0° |
| CAW | CAV | CAJ | H11 | 179.3° | 180.0° |
| CAV | CAW | CAL | H13 | 179.5° | 179.2° |
| NAX | NAP | NAO | CAV | 1.0° | 0.1° |
| NAP | NAX | CAA | H1 | 0.0° | 90.7° |
| NAP | NAX | CAA | H2 | 120.0° | 29.2° |
| NAP | NAX | CAA | H3 | 120.0° | 149.3° |
| CAJ | CAV | NAO | NAP | 179.7° | 180.0° |
| CAV | CAJ | CAI | H10 | 179.5° | 179.9° |
| NAO | CAV | CAJ | H11 | 0.1° | 0.1° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H4 | CAC | CAD | H5 | 0.1° | 0.4° |
| H4 | CAC | CAE | H6 | 0.1° | 0.4° |
| H5 | CAD | CAG | H8 | 0.2° | 0.0° |
| H6 | CAE | CAH | H9 | 0.2° | 0.1° |
| H7 | CAF | CAK | H12 | 0.3° | 0.2° |
| H10 | CAI | CAJ | H11 | 0.5° | 0.1° |
