B05
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
OAB | NBA | doub | 1.22Å | 1.37Å | |
CAN | CAM | doub | 1.38Å | 1.38Å | Aromatic |
CAN | CAW | sing | 1.38Å | 1.36Å | Aromatic |
CAM | CAV | sing | 1.38Å | 1.37Å | Aromatic |
NBA | CAW | sing | 1.48Å | 1.36Å | |
NBA | OAC | sing | 1.22Å | 1.38Å | |
CAW | CAP | doub | 1.38Å | 1.36Å | Aromatic |
CAV | CAZ | doub | 1.40Å | 1.38Å | Aromatic |
CAE | CAF | doub | 1.38Å | 1.38Å | Aromatic |
CAE | CAG | sing | 1.38Å | 1.37Å | Aromatic |
CAF | CAJ | sing | 1.38Å | 1.38Å | Aromatic |
CAP | CAZ | sing | 1.40Å | 1.37Å | Aromatic |
CAZ | CAT | sing | 1.48Å | 1.48Å | |
CAG | CAK | doub | 1.38Å | 1.38Å | Aromatic |
CAJ | CAU | doub | 1.38Å | 1.38Å | Aromatic |
CAT | OAA | doub | 1.22Å | 1.18Å | |
CAT | NAR | sing | 1.35Å | 1.31Å | |
CAK | CAU | sing | 1.38Å | 1.38Å | Aromatic |
CAU | CAQ | sing | 1.51Å | 1.50Å | |
NAR | CAX | sing | 1.40Å | 1.36Å | |
CAQ | OAS | sing | 1.43Å | 1.43Å | |
OAS | CAY | sing | 1.36Å | 1.36Å | |
CAX | CAY | doub | 1.39Å | 1.38Å | Aromatic |
CAX | CAL | sing | 1.39Å | 1.36Å | Aromatic |
CAY | CAO | sing | 1.39Å | 1.37Å | Aromatic |
CAL | CAH | doub | 1.38Å | 1.38Å | Aromatic |
CAO | CAI | doub | 1.38Å | 1.38Å | Aromatic |
CAH | CAI | sing | 1.38Å | 1.37Å | Aromatic |
CAK | H1 | sing | 1.08Å | 1.08Å | |
CAJ | H2 | sing | 1.08Å | 1.08Å | |
CAI | H3 | sing | 1.08Å | 1.08Å | |
CAV | H4 | sing | 1.08Å | 1.08Å | |
CAQ | H5 | sing | 1.09Å | 1.10Å | |
CAQ | H6 | sing | 1.09Å | 1.10Å | |
CAP | H7 | sing | 1.08Å | 1.08Å | |
CAO | H8 | sing | 1.08Å | 1.08Å | |
CAN | H9 | sing | 1.08Å | 1.08Å | |
CAM | H10 | sing | 1.08Å | 1.08Å | |
CAL | H11 | sing | 1.08Å | 1.08Å | |
NAR | H12 | sing | 0.97Å | 1.00Å | |
CAH | H13 | sing | 1.08Å | 1.08Å | |
CAF | H14 | sing | 1.08Å | 1.08Å | |
CAE | H15 | sing | 1.08Å | 1.08Å | |
CAG | H16 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
OAB | NBA | CAW | 119.2° | 120.0° |
OAB | NBA | OAC | 121.2° | 120.0° |
CAM | CAN | CAW | 119.5° | 120.3° |
CAN | CAM | CAV | 121.1° | 120.1° |
CAM | CAN | H9 | 120.3° | 119.9° |
CAN | CAM | H10 | 119.4° | 119.9° |
CAN | CAW | NBA | 120.8° | 120.0° |
CAN | CAW | CAP | 120.5° | 120.1° |
CAW | CAN | H9 | 120.2° | 119.8° |
CAM | CAV | CAZ | 118.0° | 119.9° |
CAM | CAV | H4 | 121.0° | 120.0° |
CAV | CAM | H10 | 119.5° | 120.0° |
CAW | NBA | OAC | 119.5° | 120.0° |
NBA | CAW | CAP | 118.7° | 119.9° |
CAW | CAP | CAZ | 120.2° | 119.9° |
CAW | CAP | H7 | 119.9° | 120.0° |
CAV | CAZ | CAP | 120.7° | 119.7° |
CAV | CAZ | CAT | 126.0° | 120.2° |
CAZ | CAV | H4 | 121.0° | 120.1° |
CAF | CAE | CAG | 120.7° | 120.0° |
CAE | CAF | CAJ | 120.3° | 120.0° |
CAE | CAF | H14 | 119.9° | 120.0° |
CAF | CAE | H15 | 119.6° | 120.0° |
CAE | CAG | CAK | 118.9° | 120.0° |
CAG | CAE | H15 | 119.7° | 120.0° |
CAE | CAG | H16 | 120.5° | 120.0° |
CAF | CAJ | CAU | 119.5° | 120.0° |
CAF | CAJ | H2 | 120.3° | 120.0° |
CAJ | CAF | H14 | 119.9° | 120.0° |
CAP | CAZ | CAT | 113.3° | 120.2° |
CAZ | CAP | H7 | 119.9° | 120.1° |
CAZ | CAT | OAA | 117.2° | 120.0° |
CAZ | CAT | NAR | 121.7° | 120.0° |
CAG | CAK | CAU | 120.8° | 120.0° |
CAG | CAK | H1 | 119.6° | 120.0° |
CAK | CAG | H16 | 120.6° | 120.1° |
CAJ | CAU | CAK | 119.9° | 120.0° |
CAJ | CAU | CAQ | 120.9° | 120.0° |
CAU | CAJ | H2 | 120.3° | 120.0° |
OAA | CAT | NAR | 121.0° | 120.1° |
CAT | NAR | CAX | 125.2° | 120.0° |
CAT | NAR | H12 | 117.4° | 120.0° |
CAK | CAU | CAQ | 119.2° | 120.0° |
CAU | CAK | H1 | 119.6° | 120.0° |
CAU | CAQ | OAS | 108.8° | 109.5° |
CAU | CAQ | H5 | 109.7° | 109.5° |
CAU | CAQ | H6 | 109.7° | 109.5° |
NAR | CAX | CAY | 117.5° | 120.1° |
NAR | CAX | CAL | 121.5° | 120.1° |
CAX | NAR | H12 | 117.4° | 120.0° |
CAQ | OAS | CAY | 117.0° | 117.0° |
OAS | CAQ | H5 | 109.6° | 109.5° |
OAS | CAQ | H6 | 109.7° | 109.4° |
OAS | CAY | CAX | 120.1° | 120.1° |
OAS | CAY | CAO | 120.5° | 120.0° |
CAY | CAX | CAL | 120.9° | 119.8° |
CAX | CAY | CAO | 119.4° | 119.9° |
CAX | CAL | CAH | 119.0° | 119.9° |
CAX | CAL | H11 | 120.5° | 120.0° |
CAY | CAO | CAI | 120.4° | 120.0° |
CAY | CAO | H8 | 119.8° | 120.0° |
CAL | CAH | CAI | 121.0° | 120.2° |
CAH | CAL | H11 | 120.5° | 120.1° |
CAL | CAH | H13 | 119.5° | 119.9° |
CAO | CAI | CAH | 119.3° | 120.2° |
CAO | CAI | H3 | 120.3° | 119.8° |
CAI | CAO | H8 | 119.8° | 120.0° |
CAH | CAI | H3 | 120.3° | 120.0° |
CAI | CAH | H13 | 119.5° | 119.9° |
H5 | CAQ | H6 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
OAB | NBA | CAW | CAN | 11.1° | 180.0° |
OAB | NBA | CAW | OAC | 179.5° | 179.9° |
OAB | NBA | CAW | CAP | 169.3° | 0.1° |
CAM | CAN | CAW | H9 | 180.0° | 179.8° |
CAN | CAM | CAV | H10 | 180.0° | 179.8° |
CAM | CAN | CAW | NBA | 179.5° | 179.8° |
CAM | CAN | CAW | CAP | 0.0° | 0.3° |
CAN | CAM | CAV | CAZ | 0.8° | 0.1° |
CAN | CAM | CAV | H4 | 179.2° | 180.0° |
CAW | CAN | CAM | CAV | 0.2° | 0.2° |
CAN | CAW | NBA | CAP | 179.6° | 180.0° |
CAN | CAW | NBA | OAC | 168.4° | 0.1° |
CAN | CAW | CAP | CAZ | 0.4° | 0.0° |
CAN | CAW | CAP | H7 | 179.7° | 180.0° |
CAW | CAN | CAM | H10 | 179.8° | 180.0° |
CAM | CAV | CAZ | H4 | 180.0° | 180.0° |
CAM | CAV | CAZ | CAP | 1.2° | 0.3° |
CAM | CAV | CAZ | CAT | 179.3° | 180.0° |
CAV | CAM | CAN | H9 | 179.8° | 180.0° |
NBA | CAW | CAP | CAZ | 179.9° | 180.0° |
NBA | CAW | CAP | H7 | 0.1° | 0.0° |
NBA | CAW | CAN | H9 | 0.5° | 0.0° |
OAC | NBA | CAW | CAP | 11.2° | 180.0° |
CAW | CAP | CAZ | CAV | 1.0° | 0.3° |
CAW | CAP | CAZ | H7 | 180.0° | 180.0° |
CAW | CAP | CAZ | CAT | 179.4° | 180.0° |
CAP | CAW | CAN | H9 | 180.0° | 180.0° |
CAV | CAZ | CAP | CAT | 179.6° | 179.7° |
CAV | CAZ | CAT | OAA | 132.2° | 180.0° |
CAV | CAZ | CAT | NAR | 50.2° | 0.1° |
CAV | CAZ | CAP | H7 | 179.1° | 179.7° |
CAZ | CAV | CAM | H10 | 179.2° | 179.7° |
CAF | CAE | CAG | H15 | 180.0° | 179.2° |
CAE | CAF | CAJ | H14 | 180.0° | 179.4° |
CAF | CAE | CAG | CAK | 0.0° | 0.6° |
CAE | CAF | CAJ | CAU | 0.1° | 0.6° |
CAE | CAF | CAJ | H2 | 179.9° | 179.5° |
CAF | CAE | CAG | H16 | 180.0° | 179.4° |
CAG | CAE | CAF | CAJ | 0.1° | 0.9° |
CAE | CAG | CAK | H16 | 180.0° | 180.0° |
CAE | CAG | CAK | CAU | 0.1° | 0.0° |
CAE | CAG | CAK | H1 | 179.9° | 179.8° |
CAG | CAE | CAF | H14 | 179.9° | 179.8° |
CAF | CAJ | CAU | H2 | 180.0° | 179.9° |
CAF | CAJ | CAU | CAK | 0.1° | 0.1° |
CAF | CAJ | CAU | CAQ | 179.7° | 180.0° |
CAJ | CAF | CAE | H15 | 179.9° | 179.9° |
CAP | CAZ | CAT | OAA | 47.4° | 0.3° |
CAP | CAZ | CAT | NAR | 130.1° | 179.7° |
CAP | CAZ | CAV | H4 | 178.9° | 179.7° |
CAZ | CAT | OAA | NAR | 177.5° | 179.9° |
CAZ | CAT | NAR | CAX | 158.7° | 174.4° |
CAT | CAZ | CAV | H4 | 0.7° | 0.0° |
CAT | CAZ | CAP | H7 | 0.6° | 0.0° |
CAZ | CAT | NAR | H12 | 21.3° | 5.6° |
CAG | CAK | CAU | CAJ | 0.0° | 0.2° |
CAG | CAK | CAU | H1 | 180.0° | 179.8° |
CAG | CAK | CAU | CAQ | 179.8° | 179.7° |
CAK | CAG | CAE | H15 | 180.0° | 179.8° |
CAJ | CAU | CAK | CAQ | 179.8° | 180.0° |
CAJ | CAU | CAQ | OAS | 139.7° | 90.0° |
CAJ | CAU | CAK | H1 | 180.0° | 180.0° |
CAJ | CAU | CAQ | H5 | 100.4° | 30.0° |
CAJ | CAU | CAQ | H6 | 19.8° | 150.0° |
CAU | CAJ | CAF | H14 | 179.9° | 180.0° |
OAA | CAT | NAR | CAX | 18.8° | 5.5° |
OAA | CAT | NAR | H12 | 161.3° | 174.5° |
CAT | NAR | CAX | H12 | 180.0° | 180.0° |
CAT | NAR | CAX | CAY | 163.9° | 155.4° |
CAT | NAR | CAX | CAL | 21.2° | 24.8° |
CAK | CAU | CAQ | OAS | 40.1° | 89.9° |
CAK | CAU | CAJ | H2 | 179.9° | 180.0° |
CAK | CAU | CAQ | H5 | 79.8° | 150.0° |
CAK | CAU | CAQ | H6 | 160.0° | 30.0° |
CAU | CAK | CAG | H16 | 179.9° | 179.9° |
CAU | CAQ | OAS | H5 | 119.9° | 120.0° |
CAU | CAQ | OAS | H6 | 119.9° | 120.0° |
CAU | CAQ | OAS | CAY | 166.0° | 180.0° |
CAQ | CAU | CAK | H1 | 0.2° | 0.0° |
CAQ | CAU | CAJ | H2 | 0.3° | 0.0° |
CAU | CAQ | H5 | H6 | 120.3° | 120.0° |
NAR | CAX | CAY | OAS | 1.5° | 0.0° |
NAR | CAX | CAY | CAL | 175.0° | 179.8° |
NAR | CAX | CAY | CAO | 177.5° | 180.0° |
NAR | CAX | CAL | CAH | 178.1° | 180.0° |
NAR | CAX | CAL | H11 | 1.9° | 0.3° |
CAQ | OAS | CAY | CAX | 97.1° | 179.9° |
CAQ | OAS | CAY | CAO | 83.9° | 0.0° |
OAS | CAQ | H5 | H6 | 120.3° | 120.0° |
OAS | CAY | CAX | CAO | 179.0° | 179.9° |
OAS | CAY | CAX | CAL | 176.5° | 179.7° |
OAS | CAY | CAO | CAI | 178.8° | 180.0° |
CAY | OAS | CAQ | H5 | 74.1° | 60.0° |
CAY | OAS | CAQ | H6 | 46.1° | 60.0° |
OAS | CAY | CAO | H8 | 1.2° | 0.1° |
CAY | CAX | CAL | CAH | 3.3° | 0.2° |
CAX | CAY | CAO | CAI | 0.2° | 0.1° |
CAX | CAY | CAO | H8 | 179.8° | 180.0° |
CAY | CAX | CAL | H11 | 176.7° | 180.0° |
CAY | CAX | NAR | H12 | 16.1° | 24.6° |
CAL | CAX | CAY | CAO | 2.5° | 0.2° |
CAX | CAL | CAH | H11 | 180.0° | 179.8° |
CAX | CAL | CAH | CAI | 1.9° | 0.0° |
CAL | CAX | NAR | H12 | 158.8° | 155.1° |
CAX | CAL | CAH | H13 | 178.2° | 180.0° |
CAY | CAO | CAI | H8 | 180.0° | 179.9° |
CAY | CAO | CAI | CAH | 1.2° | 0.3° |
CAY | CAO | CAI | H3 | 178.8° | 180.0° |
CAL | CAH | CAI | CAO | 0.4° | 0.3° |
CAL | CAH | CAI | H13 | 180.0° | 180.0° |
CAL | CAH | CAI | H3 | 179.6° | 180.0° |
CAO | CAI | CAH | H3 | 180.0° | 179.7° |
CAO | CAI | CAH | H13 | 179.6° | 179.7° |
CAH | CAI | CAO | H8 | 178.8° | 179.8° |
CAI | CAH | CAL | H11 | 178.1° | 179.7° |
H1 | CAK | CAG | H16 | 0.1° | 0.3° |
H2 | CAJ | CAF | H14 | 0.1° | 0.1° |
H3 | CAI | CAO | H8 | 1.2° | 0.1° |
H3 | CAI | CAH | H13 | 0.4° | 0.1° |
H4 | CAV | CAM | H10 | 0.7° | 0.2° |
H9 | CAN | CAM | H10 | 0.2° | 0.2° |
H11 | CAL | CAH | H13 | 1.9° | 0.2° |
H14 | CAF | CAE | H15 | 0.1° | 0.6° |
H15 | CAE | CAG | H16 | 0.0° | 0.2° |