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° |
