9B2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAI | CAH | doub | 1.38Å | 1.40Å | Aromatic |
| CAI | CAJ | sing | 1.39Å | 1.39Å | Aromatic |
| CAH | CAG | sing | 1.39Å | 1.40Å | Aromatic |
| CAJ | CAK | doub | 1.37Å | 1.39Å | Aromatic |
| OAA | CAB | doub | 1.22Å | 1.24Å | |
| CAG | CAB | sing | 1.47Å | 1.40Å | |
| CAG | CAF | doub | 1.41Å | 1.40Å | Aromatic |
| CAB | NAC | sing | 1.35Å | 1.38Å | |
| CAK | CAF | sing | 1.40Å | 1.40Å | Aromatic |
| CAF | NAE | sing | 1.35Å | 1.35Å | |
| NAC | CAD | sing | 1.37Å | 1.41Å | |
| NAE | CAD | doub | 1.31Å | 1.35Å | |
| CAD | CAL | sing | 1.48Å | 1.40Å | |
| CAL | CAQ | doub | 1.40Å | 1.41Å | Aromatic |
| CAL | CAM | sing | 1.40Å | 1.40Å | Aromatic |
| CAQ | CAP | sing | 1.38Å | 1.39Å | Aromatic |
| CAM | CAN | doub | 1.38Å | 1.39Å | Aromatic |
| CAP | CAO | doub | 1.39Å | 1.41Å | Aromatic |
| CAN | CAO | sing | 1.39Å | 1.41Å | Aromatic |
| CAO | NAR | sing | 1.39Å | 1.37Å | |
| NAR | CAS | sing | 1.47Å | 1.51Å | |
| NAR | CAW | sing | 1.47Å | 1.51Å | |
| CAS | CAT | sing | 1.53Å | 1.49Å | |
| CAW | CAV | sing | 1.53Å | 1.52Å | |
| CAT | CAU | sing | 1.53Å | 1.50Å | |
| CAV | CAU | sing | 1.53Å | 1.49Å | |
| CAS | H1 | sing | 1.09Å | 1.10Å | |
| CAS | H2 | sing | 1.09Å | 1.10Å | |
| CAT | H3 | sing | 1.09Å | 1.10Å | |
| CAT | H4 | sing | 1.09Å | 1.10Å | |
| CAU | H5 | sing | 1.09Å | 1.10Å | |
| CAU | H6 | sing | 1.09Å | 1.10Å | |
| CAV | H7 | sing | 1.09Å | 1.10Å | |
| CAV | H8 | sing | 1.09Å | 1.10Å | |
| CAW | H9 | sing | 1.09Å | 1.10Å | |
| CAW | H10 | sing | 1.09Å | 1.10Å | |
| CAP | H11 | sing | 1.08Å | 1.08Å | |
| CAQ | H12 | sing | 1.08Å | 1.08Å | |
| CAN | H13 | sing | 1.08Å | 1.08Å | |
| CAM | H14 | sing | 1.08Å | 1.08Å | |
| CAK | H15 | sing | 1.08Å | 1.08Å | |
| CAJ | H16 | sing | 1.08Å | 1.08Å | |
| CAI | H17 | sing | 1.08Å | 1.08Å | |
| CAH | H18 | sing | 1.08Å | 1.08Å | |
| NAC | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAH | CAI | CAJ | 120.2° | 120.6° |
| CAI | CAH | CAG | 119.0° | 119.4° |
| CAH | CAI | H17 | 119.9° | 119.7° |
| CAI | CAH | H18 | 120.5° | 120.3° |
| CAI | CAJ | CAK | 121.2° | 120.9° |
| CAI | CAJ | H16 | 119.4° | 119.5° |
| CAJ | CAI | H17 | 119.9° | 119.7° |
| CAH | CAG | CAB | 121.2° | 121.9° |
| CAH | CAG | CAF | 120.5° | 119.9° |
| CAG | CAH | H18 | 120.5° | 120.3° |
| CAJ | CAK | CAF | 119.0° | 119.8° |
| CAJ | CAK | H15 | 120.5° | 120.0° |
| CAK | CAJ | H16 | 119.4° | 119.5° |
| OAA | CAB | CAG | 123.7° | 121.2° |
| OAA | CAB | NAC | 118.5° | 121.2° |
| CAB | CAG | CAF | 118.3° | 118.2° |
| CAG | CAB | NAC | 117.7° | 117.5° |
| CAG | CAF | CAK | 120.2° | 119.3° |
| CAG | CAF | NAE | 122.0° | 119.2° |
| CAB | NAC | CAD | 122.5° | 120.4° |
| CAB | NAC | H19 | 118.8° | 119.8° |
| CAK | CAF | NAE | 117.8° | 121.5° |
| CAF | CAK | H15 | 120.5° | 120.1° |
| CAF | NAE | CAD | 121.4° | 121.6° |
| NAC | CAD | NAE | 118.0° | 123.0° |
| NAC | CAD | CAL | 122.2° | 118.5° |
| CAD | NAC | H19 | 118.7° | 119.8° |
| NAE | CAD | CAL | 119.6° | 118.5° |
| CAD | CAL | CAQ | 120.9° | 120.1° |
| CAD | CAL | CAM | 121.2° | 120.0° |
| CAQ | CAL | CAM | 117.6° | 119.8° |
| CAL | CAQ | CAP | 120.9° | 120.0° |
| CAL | CAQ | H12 | 119.5° | 120.0° |
| CAL | CAM | CAN | 121.2° | 120.0° |
| CAL | CAM | H14 | 119.4° | 120.0° |
| CAQ | CAP | CAO | 121.9° | 120.0° |
| CAQ | CAP | H11 | 119.1° | 120.0° |
| CAP | CAQ | H12 | 119.5° | 120.0° |
| CAM | CAN | CAO | 122.0° | 120.0° |
| CAM | CAN | H13 | 119.0° | 120.0° |
| CAN | CAM | H14 | 119.4° | 120.0° |
| CAP | CAO | CAN | 116.3° | 120.2° |
| CAP | CAO | NAR | 121.5° | 119.9° |
| CAO | CAP | H11 | 119.0° | 120.0° |
| CAN | CAO | NAR | 122.1° | 119.9° |
| CAO | CAN | H13 | 119.0° | 120.0° |
| CAO | NAR | CAS | 118.0° | 111.0° |
| CAO | NAR | CAW | 121.7° | 111.0° |
| CAS | NAR | CAW | 119.5° | 111.2° |
| NAR | CAS | CAT | 119.9° | 109.5° |
| NAR | CAS | H1 | 106.8° | 109.5° |
| NAR | CAS | H2 | 106.8° | 109.4° |
| NAR | CAW | CAV | 113.7° | 109.6° |
| NAR | CAW | H9 | 108.4° | 109.4° |
| NAR | CAW | H10 | 108.4° | 109.5° |
| CAS | CAT | CAU | 109.1° | 109.2° |
| CAT | CAS | H1 | 106.8° | 109.5° |
| CAT | CAS | H2 | 106.8° | 109.5° |
| CAS | CAT | H3 | 109.6° | 109.5° |
| CAS | CAT | H4 | 109.6° | 109.5° |
| CAW | CAV | CAU | 109.0° | 109.3° |
| CAW | CAV | H7 | 109.6° | 109.5° |
| CAW | CAV | H8 | 109.6° | 109.5° |
| CAV | CAW | H9 | 108.4° | 109.4° |
| CAV | CAW | H10 | 108.4° | 109.5° |
| CAT | CAU | CAV | 109.4° | 109.2° |
| CAU | CAT | H3 | 109.6° | 109.5° |
| CAU | CAT | H4 | 109.6° | 109.5° |
| CAT | CAU | H5 | 109.5° | 109.5° |
| CAT | CAU | H6 | 109.5° | 109.5° |
| CAV | CAU | H5 | 109.5° | 109.5° |
| CAV | CAU | H6 | 109.5° | 109.6° |
| CAU | CAV | H7 | 109.6° | 109.5° |
| CAU | CAV | H8 | 109.6° | 109.5° |
| H1 | CAS | H2 | 109.5° | 109.5° |
| H3 | CAT | H4 | 109.5° | 109.6° |
| H5 | CAU | H6 | 109.5° | 109.5° |
| H7 | CAV | H8 | 109.5° | 109.5° |
| H9 | CAW | H10 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAH | CAI | CAJ | H17 | 180.0° | 179.9° |
| CAI | CAH | CAG | H18 | 180.0° | 180.0° |
| CAH | CAI | CAJ | CAK | 0.5° | 0.1° |
| CAI | CAH | CAG | CAB | 179.0° | 180.0° |
| CAI | CAH | CAG | CAF | 0.3° | 0.1° |
| CAH | CAI | CAJ | H16 | 179.5° | 180.0° |
| CAJ | CAI | CAH | CAG | 0.5° | 0.1° |
| CAI | CAJ | CAK | H16 | 180.0° | 179.9° |
| CAI | CAJ | CAK | CAF | 0.3° | 0.1° |
| CAI | CAJ | CAK | H15 | 179.7° | 180.0° |
| CAJ | CAI | CAH | H18 | 179.5° | 180.0° |
| CAH | CAG | CAB | OAA | 0.4° | 0.1° |
| CAH | CAG | CAB | CAF | 178.8° | 179.9° |
| CAH | CAG | CAB | NAC | 178.9° | 179.8° |
| CAH | CAG | CAF | CAK | 0.0° | 0.1° |
| CAH | CAG | CAF | NAE | 179.0° | 179.9° |
| CAG | CAH | CAI | H17 | 179.5° | 180.0° |
| CAJ | CAK | CAF | CAG | 0.0° | 0.1° |
| CAJ | CAK | CAF | H15 | 180.0° | 179.9° |
| CAJ | CAK | CAF | NAE | 179.1° | 180.0° |
| CAK | CAJ | CAI | H17 | 179.5° | 180.0° |
| OAA | CAB | CAG | NAC | 179.2° | 179.8° |
| OAA | CAB | CAG | CAF | 178.4° | 179.9° |
| OAA | CAB | NAC | CAD | 177.8° | 179.7° |
| OAA | CAB | NAC | H19 | 2.2° | 0.2° |
| CAB | CAG | CAF | CAK | 178.8° | 180.0° |
| CAB | CAG | CAF | NAE | 2.2° | 0.1° |
| CAG | CAB | NAC | CAD | 2.9° | 0.5° |
| CAB | CAG | CAH | H18 | 1.0° | 0.1° |
| CAG | CAB | NAC | H19 | 177.1° | 180.0° |
| CAF | CAG | CAB | NAC | 2.3° | 0.3° |
| CAG | CAF | CAK | NAE | 179.0° | 180.0° |
| CAG | CAF | NAE | CAD | 2.5° | 0.0° |
| CAG | CAF | CAK | H15 | 179.9° | 180.0° |
| CAF | CAG | CAH | H18 | 179.7° | 179.9° |
| CAB | NAC | CAD | H19 | 180.0° | 179.5° |
| CAB | NAC | CAD | NAE | 3.2° | 0.5° |
| CAB | NAC | CAD | CAL | 176.8° | 179.7° |
| CAK | CAF | NAE | CAD | 178.5° | 180.0° |
| CAF | CAK | CAJ | H16 | 179.7° | 180.0° |
| CAF | NAE | CAD | NAC | 2.9° | 0.2° |
| CAF | NAE | CAD | CAL | 176.7° | 180.0° |
| NAE | CAF | CAK | H15 | 0.9° | 0.0° |
| NAC | CAD | NAE | CAL | 173.8° | 179.8° |
| NAC | CAD | CAL | CAQ | 16.3° | 179.8° |
| NAC | CAD | CAL | CAM | 170.6° | 0.0° |
| NAE | CAD | CAL | CAQ | 157.2° | 0.0° |
| NAE | CAD | CAL | CAM | 15.9° | 179.8° |
| NAE | CAD | NAC | H19 | 176.8° | 180.0° |
| CAD | CAL | CAQ | CAM | 173.3° | 179.8° |
| CAD | CAL | CAQ | CAP | 176.9° | 180.0° |
| CAD | CAL | CAM | CAN | 176.6° | 180.0° |
| CAD | CAL | CAQ | H12 | 3.1° | 0.0° |
| CAD | CAL | CAM | H14 | 3.4° | 0.1° |
| CAL | CAD | NAC | H19 | 3.2° | 0.2° |
| CAL | CAQ | CAP | H12 | 180.0° | 179.9° |
| CAQ | CAL | CAM | CAN | 3.3° | 0.2° |
| CAL | CAQ | CAP | CAO | 1.9° | 0.0° |
| CAL | CAQ | CAP | H11 | 178.1° | 180.0° |
| CAQ | CAL | CAM | H14 | 176.7° | 179.7° |
| CAM | CAL | CAQ | CAP | 3.6° | 0.3° |
| CAL | CAM | CAN | H14 | 180.0° | 179.9° |
| CAL | CAM | CAN | CAO | 1.3° | 0.0° |
| CAM | CAL | CAQ | H12 | 176.4° | 179.8° |
| CAL | CAM | CAN | H13 | 178.7° | 180.0° |
| CAQ | CAP | CAO | H11 | 180.0° | 180.0° |
| CAQ | CAP | CAO | CAN | 0.2° | 0.2° |
| CAQ | CAP | CAO | NAR | 177.6° | 180.0° |
| CAM | CAN | CAO | CAP | 0.5° | 0.3° |
| CAM | CAN | CAO | H13 | 180.0° | 180.0° |
| CAM | CAN | CAO | NAR | 177.8° | 180.0° |
| CAP | CAO | CAN | NAR | 177.3° | 179.7° |
| CAP | CAO | NAR | CAS | 12.6° | 180.0° |
| CAP | CAO | NAR | CAW | 177.3° | 55.8° |
| CAO | CAP | CAQ | H12 | 178.1° | 180.0° |
| CAP | CAO | CAN | H13 | 179.5° | 179.7° |
| CAN | CAO | NAR | CAS | 164.6° | 0.3° |
| CAN | CAO | NAR | CAW | 5.5° | 124.5° |
| CAN | CAO | CAP | H11 | 179.8° | 179.8° |
| CAO | CAN | CAM | H14 | 178.7° | 179.9° |
| CAO | NAR | CAS | CAW | 170.3° | 124.1° |
| CAO | NAR | CAS | CAT | 168.0° | 174.2° |
| CAO | NAR | CAW | CAV | 159.3° | 174.2° |
| CAO | NAR | CAS | H1 | 46.5° | 54.1° |
| CAO | NAR | CAS | H2 | 70.6° | 65.8° |
| CAO | NAR | CAW | H9 | 80.2° | 65.8° |
| CAO | NAR | CAW | H10 | 38.6° | 54.1° |
| NAR | CAO | CAP | H11 | 2.4° | 0.0° |
| NAR | CAO | CAN | H13 | 2.2° | 0.0° |
| NAR | CAS | CAT | H1 | 121.5° | 120.0° |
| NAR | CAS | CAT | H2 | 121.5° | 120.0° |
| CAS | NAR | CAW | CAV | 10.7° | 61.7° |
| NAR | CAS | CAT | CAU | 26.8° | 59.1° |
| NAR | CAS | H1 | H2 | 115.3° | 119.9° |
| NAR | CAS | CAT | H3 | 93.2° | 179.1° |
| NAR | CAS | CAT | H4 | 146.7° | 60.8° |
| CAS | NAR | CAW | H9 | 109.9° | 58.3° |
| CAS | NAR | CAW | H10 | 131.3° | 178.3° |
| CAW | NAR | CAS | CAT | 2.3° | 61.7° |
| NAR | CAW | CAV | H9 | 120.6° | 120.0° |
| NAR | CAW | CAV | H10 | 120.6° | 120.1° |
| NAR | CAW | CAV | CAU | 43.8° | 59.1° |
| CAW | NAR | CAS | H1 | 123.8° | 178.3° |
| CAW | NAR | CAS | H2 | 119.1° | 58.3° |
| NAR | CAW | CAV | H7 | 163.7° | 179.1° |
| NAR | CAW | CAV | H8 | 76.1° | 60.8° |
| NAR | CAW | H9 | H10 | 118.1° | 120.0° |
| CAS | CAT | CAU | H3 | 120.0° | 119.9° |
| CAS | CAT | CAU | H4 | 119.9° | 119.9° |
| CAS | CAT | CAU | CAV | 61.6° | 57.6° |
| CAT | CAS | H1 | H2 | 115.3° | 120.0° |
| CAS | CAT | H3 | H4 | 120.2° | 120.1° |
| CAS | CAT | CAU | H5 | 178.4° | 62.3° |
| CAS | CAT | CAU | H6 | 58.4° | 177.7° |
| CAW | CAV | CAU | CAT | 71.8° | 57.7° |
| CAW | CAV | CAU | H7 | 119.9° | 120.0° |
| CAW | CAV | CAU | H8 | 119.9° | 119.9° |
| CAW | CAV | CAU | H5 | 168.2° | 62.3° |
| CAW | CAV | CAU | H6 | 48.1° | 177.6° |
| CAW | CAV | H7 | H8 | 120.2° | 120.1° |
| CAV | CAW | H9 | H10 | 118.1° | 120.0° |
| CAT | CAU | CAV | H5 | 120.0° | 119.9° |
| CAT | CAU | CAV | H6 | 120.0° | 119.9° |
| CAU | CAT | CAS | H1 | 148.2° | 179.2° |
| CAU | CAT | CAS | H2 | 94.7° | 60.8° |
| CAU | CAT | H3 | H4 | 120.2° | 120.2° |
| CAT | CAU | H5 | H6 | 120.0° | 120.0° |
| CAT | CAU | CAV | H7 | 168.2° | 177.6° |
| CAT | CAU | CAV | H8 | 48.1° | 62.3° |
| CAV | CAU | CAT | H3 | 58.4° | 177.6° |
| CAV | CAU | CAT | H4 | 178.5° | 62.2° |
| CAV | CAU | H5 | H6 | 120.1° | 120.2° |
| CAU | CAV | H7 | H8 | 120.3° | 120.1° |
| CAU | CAV | CAW | H9 | 76.8° | 60.9° |
| CAU | CAV | CAW | H10 | 164.4° | 179.2° |
| H1 | CAS | CAT | H3 | 28.3° | 60.9° |
| H1 | CAS | CAT | H4 | 91.8° | 59.3° |
| H2 | CAS | CAT | H3 | 145.3° | 59.1° |
| H2 | CAS | CAT | H4 | 25.2° | 179.3° |
| H3 | CAT | CAU | H5 | 61.6° | 57.6° |
| H3 | CAT | CAU | H6 | 178.4° | 62.4° |
| H4 | CAT | CAU | H5 | 58.5° | 177.8° |
| H4 | CAT | CAU | H6 | 61.5° | 57.8° |
| H5 | CAU | CAV | H7 | 48.2° | 57.7° |
| H5 | CAU | CAV | H8 | 71.9° | 177.8° |
| H6 | CAU | CAV | H7 | 71.8° | 62.4° |
| H6 | CAU | CAV | H8 | 168.0° | 57.6° |
| H7 | CAV | CAW | H9 | 43.1° | 59.1° |
| H7 | CAV | CAW | H10 | 75.6° | 60.8° |
| H8 | CAV | CAW | H9 | 163.3° | 179.2° |
| H8 | CAV | CAW | H10 | 44.5° | 59.3° |
| H11 | CAP | CAQ | H12 | 1.9° | 0.0° |
| H13 | CAN | CAM | H14 | 1.3° | 0.1° |
| H15 | CAK | CAJ | H16 | 0.3° | 0.1° |
| H16 | CAJ | CAI | H17 | 0.5° | 0.1° |
| H17 | CAI | CAH | H18 | 0.5° | 0.0° |
