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° |