H0B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAP | CAO | doub | 1.38Å | 1.37Å | Aromatic |
| CAP | CAQ | sing | 1.39Å | 1.37Å | Aromatic |
| CAO | CAN | sing | 1.40Å | 1.39Å | Aromatic |
| CAQ | NAR | doub | 1.32Å | 1.35Å | Aromatic |
| OAM | CAL | doub | 1.22Å | 1.19Å | |
| CAN | CAL | sing | 1.47Å | 1.36Å | |
| CAN | CAS | doub | 1.41Å | 1.38Å | Aromatic |
| CAL | NAK | sing | 1.35Å | 1.32Å | |
| NAR | CAS | sing | 1.33Å | 1.31Å | Aromatic |
| CAS | CAI | sing | 1.47Å | 1.37Å | |
| NAK | CAU | sing | 1.46Å | 1.44Å | |
| NAK | CAJ | sing | 1.35Å | 1.39Å | |
| CBA | CAZ | doub | 1.38Å | 1.39Å | Aromatic |
| CBA | CAV | sing | 1.38Å | 1.38Å | Aromatic |
| CAU | CAV | sing | 1.51Å | 1.43Å | |
| CAI | CAJ | doub | 1.36Å | 1.38Å | |
| CAI | CAB | sing | 1.47Å | 1.41Å | |
| CAZ | CAY | sing | 1.38Å | 1.37Å | Aromatic |
| CAV | CAW | doub | 1.38Å | 1.39Å | Aromatic |
| NAC | CAB | sing | 1.35Å | 1.35Å | |
| NAC | CAD | sing | 1.41Å | 1.32Å | |
| CAB | OAA | doub | 1.22Å | 1.20Å | |
| CAY | CL2 | sing | 1.74Å | 1.59Å | |
| CAY | CAX | doub | 1.38Å | 1.38Å | Aromatic |
| CAE | CAD | sing | 1.40Å | 1.34Å | Aromatic |
| CAE | NAF | doub | 1.31Å | 1.31Å | Aromatic |
| CAW | CAX | sing | 1.38Å | 1.39Å | Aromatic |
| CAD | CAT | doub | 1.36Å | 1.31Å | Aromatic |
| CAX | CL1 | sing | 1.74Å | 1.74Å | |
| NAF | NAG | sing | 1.40Å | 1.33Å | Aromatic |
| CAT | NAG | sing | 1.36Å | 1.30Å | Aromatic |
| NAG | CAH | sing | 1.46Å | 1.43Å | |
| CAH | H1 | sing | 1.09Å | 1.10Å | |
| CAH | H2 | sing | 1.09Å | 1.10Å | |
| CAH | H3 | sing | 1.09Å | 1.10Å | |
| CAT | H4 | sing | 1.08Å | 1.08Å | |
| CAE | H5 | sing | 1.08Å | 1.08Å | |
| NAC | H6 | sing | 0.97Å | 1.00Å | |
| CAJ | H7 | sing | 1.08Å | 1.08Å | |
| CAQ | H8 | sing | 1.08Å | 1.08Å | |
| CAP | H9 | sing | 1.08Å | 1.08Å | |
| CAO | H10 | sing | 1.08Å | 1.08Å | |
| CAU | H11 | sing | 1.09Å | 1.10Å | |
| CAU | H12 | sing | 1.09Å | 1.10Å | |
| CAW | H13 | sing | 1.08Å | 1.08Å | |
| CAZ | H14 | sing | 1.08Å | 1.08Å | |
| CBA | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAO | CAP | CAQ | 117.5° | 119.7° |
| CAP | CAO | CAN | 120.2° | 117.9° |
| CAO | CAP | H9 | 121.3° | 120.2° |
| CAP | CAO | H10 | 119.9° | 121.1° |
| CAP | CAQ | NAR | 121.8° | 121.6° |
| CAP | CAQ | H8 | 119.1° | 119.2° |
| CAQ | CAP | H9 | 121.2° | 120.1° |
| CAO | CAN | CAL | 119.6° | 122.1° |
| CAO | CAN | CAS | 119.4° | 119.2° |
| CAN | CAO | H10 | 119.9° | 121.0° |
| CAQ | NAR | CAS | 121.4° | 121.3° |
| NAR | CAQ | H8 | 119.1° | 119.2° |
| OAM | CAL | CAN | 119.2° | 120.3° |
| OAM | CAL | NAK | 120.1° | 120.2° |
| CAL | CAN | CAS | 121.0° | 118.7° |
| CAN | CAL | NAK | 120.7° | 119.5° |
| CAN | CAS | NAR | 119.6° | 120.3° |
| CAN | CAS | CAI | 120.1° | 117.9° |
| CAL | NAK | CAU | 119.4° | 118.8° |
| CAL | NAK | CAJ | 118.5° | 122.4° |
| NAR | CAS | CAI | 120.3° | 121.8° |
| CAS | CAI | CAJ | 116.7° | 119.2° |
| CAS | CAI | CAB | 122.4° | 120.4° |
| CAU | NAK | CAJ | 121.8° | 118.8° |
| NAK | CAU | CAV | 104.6° | 109.5° |
| NAK | CAU | H11 | 110.7° | 109.4° |
| NAK | CAU | H12 | 110.7° | 109.5° |
| NAK | CAJ | CAI | 122.9° | 122.3° |
| NAK | CAJ | H7 | 118.5° | 118.9° |
| CAZ | CBA | CAV | 122.8° | 120.0° |
| CBA | CAZ | CAY | 121.5° | 120.0° |
| CBA | CAZ | H14 | 119.2° | 120.0° |
| CAZ | CBA | H15 | 118.6° | 120.0° |
| CBA | CAV | CAU | 122.3° | 120.0° |
| CBA | CAV | CAW | 114.7° | 120.1° |
| CAV | CBA | H15 | 118.6° | 120.0° |
| CAU | CAV | CAW | 123.0° | 120.0° |
| CAV | CAU | H11 | 110.7° | 109.4° |
| CAV | CAU | H12 | 110.7° | 109.5° |
| CAJ | CAI | CAB | 120.8° | 120.4° |
| CAI | CAJ | H7 | 118.5° | 118.8° |
| CAI | CAB | NAC | 117.4° | 120.0° |
| CAI | CAB | OAA | 119.9° | 120.0° |
| CAZ | CAY | CL2 | 122.6° | 120.0° |
| CAZ | CAY | CAX | 117.3° | 119.9° |
| CAY | CAZ | H14 | 119.3° | 120.0° |
| CAV | CAW | CAX | 123.3° | 120.0° |
| CAV | CAW | H13 | 118.3° | 120.0° |
| CAB | NAC | CAD | 119.7° | 120.0° |
| NAC | CAB | OAA | 122.7° | 120.0° |
| CAB | NAC | H6 | 120.2° | 120.0° |
| NAC | CAD | CAE | 127.5° | 126.1° |
| NAC | CAD | CAT | 124.1° | 126.1° |
| CAD | NAC | H6 | 120.2° | 120.0° |
| CL2 | CAY | CAX | 120.1° | 120.0° |
| CAY | CAX | CAW | 120.4° | 120.0° |
| CAY | CAX | CL1 | 117.2° | 120.0° |
| CAD | CAE | NAF | 107.3° | 108.3° |
| CAE | CAD | CAT | 108.3° | 107.8° |
| CAD | CAE | H5 | 126.4° | 125.8° |
| CAE | NAF | NAG | 107.3° | 108.4° |
| NAF | CAE | H5 | 126.4° | 125.8° |
| CAW | CAX | CL1 | 122.4° | 120.0° |
| CAX | CAW | H13 | 118.4° | 120.0° |
| CAD | CAT | NAG | 107.9° | 107.6° |
| CAD | CAT | H4 | 126.0° | 126.2° |
| NAF | NAG | CAT | 109.1° | 107.8° |
| NAF | NAG | CAH | 131.2° | 126.0° |
| CAT | NAG | CAH | 119.6° | 126.1° |
| NAG | CAT | H4 | 126.0° | 126.2° |
| NAG | CAH | H1 | 109.5° | 109.5° |
| NAG | CAH | H2 | 109.5° | 109.5° |
| NAG | CAH | H3 | 109.5° | 109.5° |
| H1 | CAH | H2 | 109.5° | 109.5° |
| H1 | CAH | H3 | 109.4° | 109.4° |
| H2 | CAH | H3 | 109.5° | 109.5° |
| H11 | CAU | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAO | CAP | CAQ | H9 | 180.0° | 179.9° |
| CAP | CAO | CAN | H10 | 180.0° | 180.0° |
| CAO | CAP | CAQ | NAR | 0.3° | 0.1° |
| CAP | CAO | CAN | CAL | 179.5° | 180.0° |
| CAP | CAO | CAN | CAS | 1.2° | 0.0° |
| CAO | CAP | CAQ | H8 | 179.7° | 180.0° |
| CAQ | CAP | CAO | CAN | 0.7° | 0.1° |
| CAP | CAQ | NAR | H8 | 180.0° | 179.9° |
| CAP | CAQ | NAR | CAS | 0.8° | 0.1° |
| CAQ | CAP | CAO | H10 | 179.4° | 180.0° |
| CAO | CAN | CAL | OAM | 1.5° | 0.0° |
| CAO | CAN | CAL | CAS | 178.3° | 180.0° |
| CAO | CAN | CAL | NAK | 179.2° | 179.8° |
| CAO | CAN | CAS | NAR | 0.7° | 0.0° |
| CAO | CAN | CAS | CAI | 179.3° | 180.0° |
| CAN | CAO | CAP | H9 | 179.3° | 180.0° |
| CAQ | NAR | CAS | CAN | 0.2° | 0.0° |
| CAQ | NAR | CAS | CAI | 179.7° | 180.0° |
| NAR | CAQ | CAP | H9 | 179.7° | 180.0° |
| OAM | CAL | CAN | NAK | 179.3° | 179.8° |
| OAM | CAL | CAN | CAS | 179.8° | 180.0° |
| OAM | CAL | NAK | CAU | 4.5° | 0.3° |
| OAM | CAL | NAK | CAJ | 179.0° | 179.7° |
| CAL | CAN | CAS | NAR | 179.0° | 180.0° |
| CAL | CAN | CAS | CAI | 1.0° | 0.0° |
| CAN | CAL | NAK | CAU | 174.8° | 180.0° |
| CAN | CAL | NAK | CAJ | 0.3° | 0.5° |
| CAL | CAN | CAO | H10 | 0.5° | 0.0° |
| CAS | CAN | CAL | NAK | 0.9° | 0.2° |
| CAN | CAS | NAR | CAI | 179.9° | 180.0° |
| CAN | CAS | CAI | CAJ | 0.0° | 0.0° |
| CAN | CAS | CAI | CAB | 179.9° | 179.7° |
| CAS | CAN | CAO | H10 | 178.8° | 180.0° |
| CAL | NAK | CAU | CAJ | 174.3° | 179.5° |
| CAL | NAK | CAU | CAV | 77.5° | 90.0° |
| CAL | NAK | CAJ | CAI | 1.4° | 0.6° |
| CAL | NAK | CAJ | H7 | 178.6° | 179.5° |
| CAL | NAK | CAU | H11 | 41.8° | 150.1° |
| CAL | NAK | CAU | H12 | 163.3° | 30.0° |
| NAR | CAS | CAI | CAJ | 179.9° | 180.0° |
| NAR | CAS | CAI | CAB | 0.2° | 0.3° |
| CAS | NAR | CAQ | H8 | 179.2° | 180.0° |
| CAS | CAI | CAJ | NAK | 1.3° | 0.3° |
| CAS | CAI | CAJ | CAB | 179.9° | 179.7° |
| CAS | CAI | CAB | NAC | 17.0° | 5.1° |
| CAS | CAI | CAB | OAA | 163.1° | 174.9° |
| CAS | CAI | CAJ | H7 | 178.8° | 179.7° |
| NAK | CAU | CAV | CBA | 92.6° | 90.3° |
| NAK | CAU | CAV | H11 | 119.2° | 119.9° |
| NAK | CAU | CAV | H12 | 119.2° | 120.0° |
| CAU | NAK | CAJ | CAI | 175.8° | 180.0° |
| NAK | CAU | CAV | CAW | 85.7° | 90.0° |
| CAU | NAK | CAJ | H7 | 4.3° | 0.0° |
| NAK | CAU | H11 | H12 | 122.3° | 120.0° |
| CAJ | NAK | CAU | CAV | 96.8° | 90.5° |
| NAK | CAJ | CAI | H7 | 180.0° | 180.0° |
| NAK | CAJ | CAI | CAB | 178.6° | 180.0° |
| CAJ | NAK | CAU | H11 | 144.0° | 29.4° |
| CAJ | NAK | CAU | H12 | 22.4° | 149.5° |
| CAZ | CBA | CAV | H15 | 180.0° | 179.4° |
| CAZ | CBA | CAV | CAU | 177.8° | 179.7° |
| CBA | CAZ | CAY | H14 | 180.0° | 179.7° |
| CAZ | CBA | CAV | CAW | 0.6° | 0.6° |
| CBA | CAZ | CAY | CL2 | 179.3° | 179.7° |
| CBA | CAZ | CAY | CAX | 0.3° | 0.3° |
| CBA | CAV | CAU | CAW | 178.3° | 179.7° |
| CAV | CBA | CAZ | CAY | 0.2° | 0.6° |
| CBA | CAV | CAW | CAX | 1.2° | 0.2° |
| CBA | CAV | CAU | H11 | 26.6° | 149.7° |
| CBA | CAV | CAU | H12 | 148.2° | 29.7° |
| CBA | CAV | CAW | H13 | 178.8° | 179.7° |
| CAV | CBA | CAZ | H14 | 179.8° | 179.7° |
| CAU | CAV | CAW | CAX | 177.3° | 179.9° |
| CAV | CAU | H11 | H12 | 122.3° | 120.0° |
| CAU | CAV | CAW | H13 | 2.7° | 0.0° |
| CAU | CAV | CBA | H15 | 2.2° | 0.3° |
| CAJ | CAI | CAB | NAC | 163.1° | 174.6° |
| CAJ | CAI | CAB | OAA | 16.8° | 5.4° |
| CAI | CAB | NAC | OAA | 179.9° | 180.0° |
| CAI | CAB | NAC | CAD | 177.8° | 174.7° |
| CAI | CAB | NAC | H6 | 2.2° | 5.3° |
| CAB | CAI | CAJ | H7 | 1.4° | 0.0° |
| CAZ | CAY | CL2 | CAX | 179.0° | 180.0° |
| CAZ | CAY | CAX | CAW | 0.8° | 0.0° |
| CAZ | CAY | CAX | CL1 | 178.8° | 180.0° |
| CAY | CAZ | CBA | H15 | 179.8° | 180.0° |
| CAV | CAW | CAX | CAY | 1.3° | 0.0° |
| CAV | CAW | CAX | H13 | 180.0° | 179.9° |
| CAV | CAW | CAX | CL1 | 179.2° | 180.0° |
| CAW | CAV | CAU | H11 | 155.0° | 30.0° |
| CAW | CAV | CAU | H12 | 33.5° | 150.0° |
| CAW | CAV | CBA | H15 | 179.4° | 180.0° |
| CAB | NAC | CAD | H6 | 180.0° | 180.0° |
| CAB | NAC | CAD | CAE | 136.4° | 0.1° |
| CAB | NAC | CAD | CAT | 44.0° | 180.0° |
| CAD | NAC | CAB | OAA | 2.0° | 5.3° |
| NAC | CAD | CAE | CAT | 179.7° | 179.9° |
| NAC | CAD | CAE | NAF | 179.5° | 180.0° |
| NAC | CAD | CAT | NAG | 180.0° | 179.8° |
| NAC | CAD | CAT | H4 | 0.0° | 0.2° |
| NAC | CAD | CAE | H5 | 0.5° | 0.1° |
| OAA | CAB | NAC | H6 | 178.0° | 174.8° |
| CL2 | CAY | CAX | CAW | 179.9° | 180.0° |
| CL2 | CAY | CAX | CL1 | 2.1° | 0.0° |
| CL2 | CAY | CAZ | H14 | 0.7° | 0.0° |
| CAY | CAX | CAW | CL1 | 177.9° | 180.0° |
| CAY | CAX | CAW | H13 | 178.7° | 180.0° |
| CAX | CAY | CAZ | H14 | 179.7° | 180.0° |
| CAD | CAE | NAF | H5 | 180.0° | 180.0° |
| CAD | CAE | NAF | NAG | 0.6° | 0.2° |
| CAE | CAD | CAT | NAG | 0.3° | 0.1° |
| CAE | CAD | CAT | H4 | 179.7° | 179.9° |
| CAE | CAD | NAC | H6 | 43.6° | 179.9° |
| NAF | CAE | CAD | CAT | 0.2° | 0.0° |
| CAE | NAF | NAG | CAT | 0.8° | 0.2° |
| CAE | NAF | NAG | CAH | 179.9° | 180.0° |
| CAD | CAT | NAG | NAF | 0.7° | 0.2° |
| CAD | CAT | NAG | H4 | 180.0° | 180.0° |
| CAD | CAT | NAG | CAH | 179.9° | 180.0° |
| CAT | CAD | CAE | H5 | 179.8° | 180.0° |
| CAT | CAD | NAC | H6 | 136.0° | 0.0° |
| CL1 | CAX | CAW | H13 | 0.8° | 0.0° |
| NAF | NAG | CAT | CAH | 179.4° | 179.8° |
| NAF | NAG | CAH | H1 | 0.0° | 90.3° |
| NAF | NAG | CAH | H2 | 120.0° | 29.7° |
| NAF | NAG | CAH | H3 | 120.0° | 149.7° |
| NAF | NAG | CAT | H4 | 179.3° | 179.8° |
| NAG | NAF | CAE | H5 | 179.4° | 179.9° |
| CAT | NAG | CAH | H1 | 179.2° | 89.9° |
| CAT | NAG | CAH | H2 | 59.2° | 150.0° |
| CAT | NAG | CAH | H3 | 60.8° | 30.0° |
| NAG | CAH | H1 | H2 | 120.0° | 120.0° |
| NAG | CAH | H1 | H3 | 120.0° | 120.0° |
| NAG | CAH | H2 | H3 | 120.0° | 120.0° |
| CAH | NAG | CAT | H4 | 0.1° | 0.0° |
| H1 | CAH | H2 | H3 | 120.0° | 120.0° |
| H8 | CAQ | CAP | H9 | 0.3° | 0.1° |
| H9 | CAP | CAO | H10 | 0.7° | 0.0° |
| H14 | CAZ | CBA | H15 | 0.2° | 0.3° |
