HB2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAF | CAE | doub | 1.39Å | 1.40Å | Aromatic |
| CAF | CAD | sing | 1.36Å | 1.39Å | Aromatic |
| CAE | CAC | sing | 1.36Å | 1.39Å | Aromatic |
| CAV | CAT | sing | 1.53Å | 1.50Å | |
| OAW | CAT | sing | 1.43Å | 1.45Å | |
| CAD | CAB | doub | 1.40Å | 1.38Å | Aromatic |
| CAT | CAS | sing | 1.53Å | 1.57Å | |
| CAT | CAU | sing | 1.53Å | 1.51Å | |
| CAC | CAA | doub | 1.40Å | 1.38Å | Aromatic |
| CAS | NAM | sing | 1.47Å | 1.48Å | |
| CAB | CAA | sing | 1.42Å | 1.38Å | Aromatic |
| CAB | CAJ | sing | 1.46Å | 1.41Å | Aromatic |
| CAA | NAI | sing | 1.34Å | 1.35Å | Aromatic |
| CAJ | NAM | sing | 1.37Å | 1.33Å | Aromatic |
| CAJ | CAH | doub | 1.40Å | 1.37Å | Aromatic |
| NAM | CAL | sing | 1.36Å | 1.34Å | Aromatic |
| NAI | CAG | doub | 1.31Å | 1.34Å | Aromatic |
| CAL | CAN | sing | 1.51Å | 1.48Å | |
| CAL | NAK | doub | 1.30Å | 1.34Å | Aromatic |
| CAH | CAG | sing | 1.41Å | 1.38Å | Aromatic |
| CAH | NAK | sing | 1.35Å | 1.34Å | Aromatic |
| CAG | NAR | sing | 1.39Å | 1.36Å | |
| CAP | CAQ | sing | 1.53Å | 1.53Å | |
| CAP | CAO | sing | 1.53Å | 1.53Å | |
| CAN | CAO | sing | 1.53Å | 1.55Å | |
| CAQ | H1 | sing | 1.09Å | 1.10Å | |
| CAQ | H2 | sing | 1.09Å | 1.10Å | |
| CAQ | H3 | sing | 1.09Å | 1.10Å | |
| CAP | H4 | sing | 1.09Å | 1.10Å | |
| CAP | H5 | sing | 1.09Å | 1.10Å | |
| CAO | H6 | sing | 1.09Å | 1.10Å | |
| CAO | H7 | sing | 1.09Å | 1.10Å | |
| CAN | H8 | sing | 1.09Å | 1.10Å | |
| CAN | H9 | sing | 1.09Å | 1.10Å | |
| NAR | H10 | sing | 0.97Å | 1.00Å | |
| NAR | H11 | sing | 0.97Å | 1.00Å | |
| CAC | H12 | sing | 1.08Å | 1.08Å | |
| CAE | H13 | sing | 1.08Å | 1.08Å | |
| CAF | H14 | sing | 1.08Å | 1.08Å | |
| CAD | H15 | sing | 1.08Å | 1.08Å | |
| CAS | H16 | sing | 1.09Å | 1.10Å | |
| CAS | H17 | sing | 1.09Å | 1.10Å | |
| CAU | H18 | sing | 1.09Å | 1.10Å | |
| CAU | H19 | sing | 1.09Å | 1.10Å | |
| CAU | H20 | sing | 1.09Å | 1.10Å | |
| CAV | H21 | sing | 1.09Å | 1.10Å | |
| CAV | H22 | sing | 1.09Å | 1.10Å | |
| CAV | H23 | sing | 1.09Å | 1.10Å | |
| OAW | H24 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAE | CAF | CAD | 121.6° | 120.7° |
| CAF | CAE | CAC | 117.0° | 121.0° |
| CAF | CAE | H13 | 121.5° | 119.5° |
| CAE | CAF | H14 | 119.2° | 119.6° |
| CAF | CAD | CAB | 120.4° | 119.7° |
| CAD | CAF | H14 | 119.2° | 119.7° |
| CAF | CAD | H15 | 119.8° | 120.1° |
| CAE | CAC | CAA | 120.8° | 119.9° |
| CAE | CAC | H12 | 119.6° | 120.0° |
| CAC | CAE | H13 | 121.5° | 119.5° |
| CAV | CAT | OAW | 103.9° | 109.5° |
| CAV | CAT | CAS | 111.0° | 109.5° |
| CAV | CAT | CAU | 107.5° | 109.5° |
| CAT | CAV | H21 | 109.5° | 109.5° |
| CAT | CAV | H22 | 109.5° | 109.5° |
| CAT | CAV | H23 | 109.5° | 109.4° |
| OAW | CAT | CAS | 112.5° | 109.5° |
| OAW | CAT | CAU | 103.7° | 109.5° |
| CAT | OAW | H24 | 109.5° | 114.0° |
| CAD | CAB | CAA | 118.4° | 119.8° |
| CAD | CAB | CAJ | 124.4° | 121.9° |
| CAB | CAD | H15 | 119.8° | 120.2° |
| CAS | CAT | CAU | 117.1° | 109.5° |
| CAT | CAS | NAM | 107.1° | 109.5° |
| CAT | CAS | H16 | 110.1° | 109.5° |
| CAT | CAS | H17 | 110.0° | 109.5° |
| CAT | CAU | H18 | 109.5° | 109.5° |
| CAT | CAU | H19 | 109.5° | 109.5° |
| CAT | CAU | H20 | 109.4° | 109.5° |
| CAC | CAA | CAB | 121.8° | 119.0° |
| CAC | CAA | NAI | 117.6° | 120.9° |
| CAA | CAC | H12 | 119.6° | 120.1° |
| CAS | NAM | CAJ | 130.9° | 126.3° |
| CAS | NAM | CAL | 122.9° | 126.3° |
| NAM | CAS | H16 | 110.1° | 109.4° |
| NAM | CAS | H17 | 110.1° | 109.4° |
| CAA | CAB | CAJ | 117.2° | 118.4° |
| CAB | CAA | NAI | 120.6° | 120.1° |
| CAB | CAJ | NAM | 131.1° | 135.6° |
| CAB | CAJ | CAH | 121.0° | 117.9° |
| CAA | NAI | CAG | 122.3° | 122.8° |
| NAM | CAJ | CAH | 107.9° | 106.5° |
| CAJ | NAM | CAL | 106.2° | 107.3° |
| CAJ | CAH | CAG | 119.1° | 119.0° |
| CAJ | CAH | NAK | 109.2° | 106.9° |
| NAM | CAL | CAN | 124.5° | 125.1° |
| NAM | CAL | NAK | 112.0° | 109.8° |
| NAI | CAG | CAH | 119.8° | 121.8° |
| NAI | CAG | NAR | 120.2° | 119.1° |
| CAN | CAL | NAK | 123.5° | 125.1° |
| CAL | CAN | CAO | 108.1° | 109.5° |
| CAL | CAN | H8 | 109.8° | 109.5° |
| CAL | CAN | H9 | 109.8° | 109.4° |
| CAL | NAK | CAH | 104.8° | 109.5° |
| CAG | CAH | NAK | 131.7° | 134.2° |
| CAH | CAG | NAR | 120.0° | 119.1° |
| CAG | NAR | H10 | 109.5° | 120.0° |
| CAG | NAR | H11 | 109.5° | 120.0° |
| CAQ | CAP | CAO | 111.8° | 109.5° |
| CAP | CAQ | H1 | 109.5° | 109.4° |
| CAP | CAQ | H2 | 109.4° | 109.5° |
| CAP | CAQ | H3 | 109.5° | 109.5° |
| CAQ | CAP | H4 | 108.9° | 109.5° |
| CAQ | CAP | H5 | 108.9° | 109.5° |
| CAP | CAO | CAN | 119.5° | 109.5° |
| CAO | CAP | H4 | 108.9° | 109.4° |
| CAO | CAP | H5 | 108.9° | 109.5° |
| CAP | CAO | H6 | 106.9° | 109.5° |
| CAP | CAO | H7 | 106.9° | 109.5° |
| CAN | CAO | H6 | 106.9° | 109.5° |
| CAN | CAO | H7 | 106.9° | 109.4° |
| CAO | CAN | H8 | 109.8° | 109.5° |
| CAO | CAN | H9 | 109.8° | 109.5° |
| H1 | CAQ | H2 | 109.5° | 109.5° |
| H1 | CAQ | H3 | 109.4° | 109.5° |
| H2 | CAQ | H3 | 109.5° | 109.5° |
| H4 | CAP | H5 | 109.5° | 109.4° |
| H6 | CAO | H7 | 109.5° | 109.5° |
| H8 | CAN | H9 | 109.5° | 109.4° |
| H10 | NAR | H11 | 109.4° | 120.0° |
| H16 | CAS | H17 | 109.4° | 109.5° |
| H18 | CAU | H19 | 109.5° | 109.4° |
| H18 | CAU | H20 | 109.5° | 109.4° |
| H19 | CAU | H20 | 109.5° | 109.5° |
| H21 | CAV | H22 | 109.5° | 109.5° |
| H21 | CAV | H23 | 109.5° | 109.5° |
| H22 | CAV | H23 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAE | CAF | CAD | H14 | 180.0° | 179.9° |
| CAF | CAE | CAC | H13 | 180.0° | 179.9° |
| CAE | CAF | CAD | CAB | 0.3° | 0.1° |
| CAF | CAE | CAC | CAA | 0.0° | 0.1° |
| CAF | CAE | CAC | H12 | 179.9° | 180.0° |
| CAE | CAF | CAD | H15 | 179.7° | 179.9° |
| CAD | CAF | CAE | CAC | 0.2° | 0.1° |
| CAF | CAD | CAB | H15 | 180.0° | 180.0° |
| CAF | CAD | CAB | CAA | 0.2° | 0.0° |
| CAF | CAD | CAB | CAJ | 178.2° | 180.0° |
| CAD | CAF | CAE | H13 | 179.8° | 180.0° |
| CAE | CAC | CAA | H12 | 180.0° | 179.9° |
| CAE | CAC | CAA | CAB | 0.1° | 0.0° |
| CAE | CAC | CAA | NAI | 179.9° | 179.9° |
| CAC | CAE | CAF | H14 | 179.8° | 180.0° |
| CAV | CAT | OAW | CAS | 120.2° | 120.0° |
| CAV | CAT | OAW | CAU | 112.3° | 120.0° |
| CAV | CAT | CAS | CAU | 124.0° | 120.0° |
| CAV | CAT | CAS | NAM | 175.7° | 55.0° |
| CAV | CAT | CAS | H16 | 64.7° | 175.0° |
| CAV | CAT | CAS | H17 | 56.0° | 65.0° |
| CAV | CAT | CAU | H18 | 180.0° | 60.0° |
| CAV | CAT | CAU | H19 | 60.0° | 60.0° |
| CAV | CAT | CAU | H20 | 60.0° | 180.0° |
| CAT | CAV | H21 | H22 | 120.0° | 120.0° |
| CAT | CAV | H21 | H23 | 120.0° | 120.0° |
| CAT | CAV | H22 | H23 | 120.0° | 119.9° |
| CAV | CAT | OAW | H24 | 180.0° | 60.1° |
| OAW | CAT | CAS | CAU | 120.0° | 120.0° |
| OAW | CAT | CAS | NAM | 68.3° | 65.0° |
| OAW | CAT | CAS | H16 | 51.3° | 55.0° |
| OAW | CAT | CAS | H17 | 172.0° | 175.0° |
| OAW | CAT | CAU | H18 | 70.3° | 180.0° |
| OAW | CAT | CAU | H19 | 169.7° | 60.0° |
| OAW | CAT | CAU | H20 | 49.7° | 60.0° |
| OAW | CAT | CAV | H21 | 180.0° | 60.0° |
| OAW | CAT | CAV | H22 | 60.0° | 60.1° |
| OAW | CAT | CAV | H23 | 60.0° | 180.0° |
| CAD | CAB | CAA | CAC | 0.0° | 0.0° |
| CAD | CAB | CAA | CAJ | 178.6° | 179.9° |
| CAD | CAB | CAA | NAI | 179.7° | 180.0° |
| CAD | CAB | CAJ | NAM | 1.0° | 0.4° |
| CAD | CAB | CAJ | CAH | 177.7° | 180.0° |
| CAB | CAD | CAF | H14 | 179.7° | 180.0° |
| CAT | CAS | NAM | H16 | 119.7° | 120.0° |
| CAT | CAS | NAM | H17 | 119.6° | 120.0° |
| CAT | CAS | NAM | CAJ | 91.3° | 90.0° |
| CAT | CAS | NAM | CAL | 87.3° | 90.1° |
| CAT | CAS | H16 | H17 | 121.1° | 120.1° |
| CAS | CAT | CAU | H18 | 54.3° | 60.0° |
| CAS | CAT | CAU | H19 | 65.7° | 180.0° |
| CAS | CAT | CAU | H20 | 174.3° | 60.0° |
| CAS | CAT | CAV | H21 | 58.8° | 60.0° |
| CAS | CAT | CAV | H22 | 61.2° | 179.9° |
| CAS | CAT | CAV | H23 | 178.8° | 60.0° |
| CAS | CAT | OAW | H24 | 59.8° | 179.9° |
| CAU | CAT | CAS | NAM | 51.7° | 175.0° |
| CAU | CAT | CAS | H16 | 171.3° | 65.0° |
| CAU | CAT | CAS | H17 | 68.0° | 55.0° |
| CAT | CAU | H18 | H19 | 120.0° | 120.1° |
| CAT | CAU | H18 | H20 | 120.0° | 120.0° |
| CAT | CAU | H19 | H20 | 119.9° | 120.0° |
| CAU | CAT | CAV | H21 | 70.5° | 180.0° |
| CAU | CAT | CAV | H22 | 169.6° | 60.0° |
| CAU | CAT | CAV | H23 | 49.6° | 60.0° |
| CAU | CAT | OAW | H24 | 67.7° | 59.9° |
| CAC | CAA | CAB | NAI | 179.7° | 180.0° |
| CAC | CAA | CAB | CAJ | 178.6° | 179.9° |
| CAC | CAA | NAI | CAG | 177.5° | 180.0° |
| CAA | CAC | CAE | H13 | 180.0° | 179.9° |
| CAS | NAM | CAJ | CAB | 3.0° | 0.0° |
| CAS | NAM | CAJ | CAL | 178.8° | 179.9° |
| CAS | NAM | CAJ | CAH | 178.2° | 179.7° |
| CAS | NAM | CAL | CAN | 4.1° | 0.1° |
| CAS | NAM | CAL | NAK | 177.2° | 179.7° |
| NAM | CAS | H16 | H17 | 121.1° | 120.0° |
| CAA | CAB | CAJ | NAM | 179.5° | 179.7° |
| CAA | CAB | CAJ | CAH | 0.8° | 0.1° |
| CAB | CAA | NAI | CAG | 2.8° | 0.0° |
| CAB | CAA | CAC | H12 | 179.8° | 180.0° |
| CAA | CAB | CAD | H15 | 179.8° | 179.9° |
| CAJ | CAB | CAA | NAI | 1.7° | 0.0° |
| CAB | CAJ | NAM | CAH | 178.9° | 179.6° |
| CAB | CAJ | NAM | CAL | 178.2° | 180.0° |
| CAB | CAJ | CAH | CAG | 2.3° | 0.1° |
| CAB | CAJ | CAH | NAK | 179.6° | 180.0° |
| CAJ | CAB | CAD | H15 | 1.8° | 0.0° |
| CAA | NAI | CAG | CAH | 1.2° | 0.0° |
| CAA | NAI | CAG | NAR | 179.6° | 180.0° |
| NAI | CAA | CAC | H12 | 0.1° | 0.0° |
| CAJ | NAM | CAL | CAN | 176.9° | 179.8° |
| CAJ | NAM | CAL | NAK | 1.7° | 0.3° |
| NAM | CAJ | CAH | CAG | 178.7° | 179.8° |
| NAM | CAJ | CAH | NAK | 0.6° | 0.3° |
| CAJ | NAM | CAS | H16 | 28.4° | 150.0° |
| CAJ | NAM | CAS | H17 | 149.1° | 30.0° |
| CAH | CAJ | NAM | CAL | 0.6° | 0.4° |
| CAJ | CAH | CAG | NAI | 1.3° | 0.1° |
| CAJ | CAH | NAK | CAL | 1.6° | 0.1° |
| CAJ | CAH | CAG | NAK | 177.6° | 179.8° |
| CAJ | CAH | CAG | NAR | 177.9° | 179.9° |
| NAM | CAL | CAN | NAK | 178.5° | 179.8° |
| NAM | CAL | NAK | CAH | 2.1° | 0.1° |
| NAM | CAL | CAN | CAO | 71.5° | 90.2° |
| NAM | CAL | CAN | H8 | 48.2° | 149.7° |
| NAM | CAL | CAN | H9 | 168.7° | 29.8° |
| CAL | NAM | CAS | H16 | 153.0° | 30.0° |
| CAL | NAM | CAS | H17 | 32.3° | 149.9° |
| NAI | CAG | CAH | NAR | 179.2° | 180.0° |
| NAI | CAG | CAH | NAK | 178.9° | 179.9° |
| NAI | CAG | NAR | H10 | 0.0° | 180.0° |
| NAI | CAG | NAR | H11 | 120.0° | 0.0° |
| CAN | CAL | NAK | CAH | 176.6° | 180.0° |
| CAL | CAN | CAO | CAP | 16.4° | 180.0° |
| CAL | CAN | CAO | H8 | 119.8° | 120.1° |
| CAL | CAN | CAO | H9 | 119.8° | 119.9° |
| CAL | CAN | CAO | H6 | 137.8° | 60.0° |
| CAL | CAN | CAO | H7 | 105.1° | 60.0° |
| CAL | CAN | H8 | H9 | 120.6° | 119.9° |
| CAL | NAK | CAH | CAG | 179.4° | 180.0° |
| NAK | CAL | CAN | CAO | 107.0° | 90.0° |
| NAK | CAL | CAN | H8 | 133.2° | 30.1° |
| NAK | CAL | CAN | H9 | 12.8° | 150.0° |
| CAH | CAG | NAR | H10 | 179.2° | 0.0° |
| CAH | CAG | NAR | H11 | 60.8° | 180.0° |
| NAK | CAH | CAG | NAR | 0.3° | 0.1° |
| CAG | NAR | H10 | H11 | 120.0° | 179.9° |
| CAQ | CAP | CAO | H4 | 120.3° | 120.0° |
| CAQ | CAP | CAO | H5 | 120.4° | 120.1° |
| CAQ | CAP | CAO | CAN | 178.4° | 180.0° |
| CAP | CAQ | H1 | H2 | 120.0° | 120.0° |
| CAP | CAQ | H1 | H3 | 120.0° | 120.0° |
| CAP | CAQ | H2 | H3 | 120.0° | 120.0° |
| CAQ | CAP | H4 | H5 | 119.0° | 120.0° |
| CAQ | CAP | CAO | H6 | 60.3° | 60.0° |
| CAQ | CAP | CAO | H7 | 57.0° | 60.0° |
| CAP | CAO | CAN | H6 | 121.4° | 120.0° |
| CAP | CAO | CAN | H7 | 121.4° | 120.0° |
| CAO | CAP | CAQ | H1 | 180.0° | 180.0° |
| CAO | CAP | CAQ | H2 | 60.0° | 60.0° |
| CAO | CAP | CAQ | H3 | 60.0° | 60.0° |
| CAO | CAP | H4 | H5 | 118.9° | 120.0° |
| CAP | CAO | H6 | H7 | 115.5° | 120.0° |
| CAP | CAO | CAN | H8 | 136.1° | 60.0° |
| CAP | CAO | CAN | H9 | 103.4° | 60.0° |
| CAN | CAO | CAP | H4 | 58.0° | 60.0° |
| CAN | CAO | CAP | H5 | 61.3° | 60.0° |
| CAN | CAO | H6 | H7 | 115.4° | 120.0° |
| CAO | CAN | H8 | H9 | 120.7° | 120.0° |
| H1 | CAQ | H2 | H3 | 120.0° | 120.1° |
| H1 | CAQ | CAP | H4 | 59.7° | 60.0° |
| H1 | CAQ | CAP | H5 | 59.6° | 60.0° |
| H2 | CAQ | CAP | H4 | 60.3° | 60.0° |
| H2 | CAQ | CAP | H5 | 179.6° | 180.0° |
| H3 | CAQ | CAP | H4 | 179.7° | 180.0° |
| H3 | CAQ | CAP | H5 | 60.3° | 60.0° |
| H4 | CAP | CAO | H6 | 179.4° | 180.0° |
| H4 | CAP | CAO | H7 | 63.4° | 60.0° |
| H5 | CAP | CAO | H6 | 60.1° | 60.0° |
| H5 | CAP | CAO | H7 | 177.3° | 179.9° |
| H6 | CAO | CAN | H8 | 102.5° | 180.0° |
| H6 | CAO | CAN | H9 | 18.0° | 60.0° |
| H7 | CAO | CAN | H8 | 14.7° | 60.0° |
| H7 | CAO | CAN | H9 | 135.2° | 180.0° |
| H12 | CAC | CAE | H13 | 0.1° | 0.1° |
| H13 | CAE | CAF | H14 | 0.2° | 0.1° |
| H14 | CAF | CAD | H15 | 0.3° | 0.0° |
| H18 | CAU | H19 | H20 | 120.0° | 119.9° |
| H21 | CAV | H22 | H23 | 120.0° | 120.0° |
