9A8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAC | CAB | sing | 1.53Å | 1.53Å | |
| CAB | CAA | sing | 1.53Å | 1.52Å | |
| CAB | OAD | sing | 1.43Å | 1.43Å | |
| OAD | CAE | sing | 1.36Å | 1.37Å | |
| CAE | CAJ | doub | 1.39Å | 1.39Å | Aromatic |
| CAE | CAF | sing | 1.39Å | 1.39Å | Aromatic |
| CAJ | CAI | sing | 1.38Å | 1.39Å | Aromatic |
| CAF | CAG | doub | 1.38Å | 1.40Å | Aromatic |
| CAI | CAH | doub | 1.40Å | 1.39Å | Aromatic |
| CAG | CAH | sing | 1.40Å | 1.39Å | Aromatic |
| CAH | CAK | sing | 1.48Å | 1.40Å | |
| CAK | NAL | doub | 1.31Å | 1.34Å | |
| CAK | NAU | sing | 1.37Å | 1.40Å | |
| NAL | CAM | sing | 1.35Å | 1.34Å | |
| NAU | CAS | sing | 1.35Å | 1.40Å | |
| CAM | CAR | doub | 1.40Å | 1.39Å | Aromatic |
| CAM | CAN | sing | 1.41Å | 1.39Å | Aromatic |
| CAR | CAQ | sing | 1.38Å | 1.38Å | Aromatic |
| CAS | CAN | sing | 1.47Å | 1.40Å | |
| CAS | OAT | doub | 1.22Å | 1.23Å | |
| CAN | CAO | doub | 1.39Å | 1.39Å | Aromatic |
| CAQ | CAP | doub | 1.39Å | 1.39Å | Aromatic |
| CAO | CAP | sing | 1.38Å | 1.39Å | Aromatic |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAB | H4 | sing | 1.09Å | 1.10Å | |
| CAC | H5 | sing | 1.09Å | 1.10Å | |
| CAC | H6 | sing | 1.09Å | 1.10Å | |
| CAC | H7 | sing | 1.09Å | 1.10Å | |
| CAJ | H8 | sing | 1.08Å | 1.08Å | |
| CAI | H9 | sing | 1.08Å | 1.08Å | |
| CAF | H10 | sing | 1.08Å | 1.08Å | |
| CAG | H11 | sing | 1.08Å | 1.08Å | |
| CAR | H12 | sing | 1.08Å | 1.08Å | |
| CAQ | H13 | sing | 1.08Å | 1.08Å | |
| CAP | H14 | sing | 1.08Å | 1.08Å | |
| CAO | H15 | sing | 1.08Å | 1.08Å | |
| NAU | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAB | CAA | 108.2° | 109.5° |
| CAC | CAB | OAD | 108.9° | 109.5° |
| CAC | CAB | H4 | 109.2° | 109.4° |
| CAB | CAC | H5 | 109.5° | 109.5° |
| CAB | CAC | H6 | 109.4° | 109.5° |
| CAB | CAC | H7 | 109.5° | 109.5° |
| CAA | CAB | OAD | 110.7° | 109.5° |
| CAB | CAA | H1 | 109.5° | 109.5° |
| CAB | CAA | H2 | 109.5° | 109.5° |
| CAB | CAA | H3 | 109.4° | 109.5° |
| CAA | CAB | H4 | 109.3° | 109.5° |
| CAB | OAD | CAE | 117.2° | 117.0° |
| OAD | CAB | H4 | 110.6° | 109.5° |
| OAD | CAE | CAJ | 119.9° | 119.9° |
| OAD | CAE | CAF | 120.6° | 119.9° |
| CAJ | CAE | CAF | 119.5° | 120.2° |
| CAE | CAJ | CAI | 120.3° | 120.1° |
| CAE | CAJ | H8 | 119.8° | 119.9° |
| CAE | CAF | CAG | 120.1° | 120.1° |
| CAE | CAF | H10 | 120.0° | 120.0° |
| CAJ | CAI | CAH | 120.6° | 119.9° |
| CAI | CAJ | H8 | 119.8° | 120.0° |
| CAJ | CAI | H9 | 119.7° | 120.0° |
| CAF | CAG | CAH | 120.1° | 119.9° |
| CAG | CAF | H10 | 119.9° | 119.9° |
| CAF | CAG | H11 | 119.9° | 120.0° |
| CAI | CAH | CAG | 119.3° | 119.8° |
| CAI | CAH | CAK | 118.1° | 120.1° |
| CAH | CAI | H9 | 119.7° | 120.1° |
| CAG | CAH | CAK | 122.6° | 120.1° |
| CAH | CAG | H11 | 119.9° | 120.1° |
| CAH | CAK | NAL | 117.5° | 118.5° |
| CAH | CAK | NAU | 122.3° | 118.5° |
| NAL | CAK | NAU | 120.2° | 123.0° |
| CAK | NAL | CAM | 121.3° | 121.7° |
| CAK | NAU | CAS | 119.8° | 120.4° |
| CAK | NAU | H16 | 120.1° | 119.7° |
| NAL | CAM | CAR | 117.6° | 121.5° |
| NAL | CAM | CAN | 121.3° | 119.2° |
| NAU | CAS | CAN | 118.3° | 117.5° |
| NAU | CAS | OAT | 119.0° | 121.2° |
| CAS | NAU | H16 | 120.1° | 119.9° |
| CAR | CAM | CAN | 121.0° | 119.3° |
| CAM | CAR | CAQ | 119.8° | 119.7° |
| CAM | CAR | H12 | 120.1° | 120.1° |
| CAM | CAN | CAS | 119.0° | 118.2° |
| CAM | CAN | CAO | 119.2° | 120.0° |
| CAR | CAQ | CAP | 119.9° | 120.8° |
| CAQ | CAR | H12 | 120.1° | 120.2° |
| CAR | CAQ | H13 | 120.0° | 119.6° |
| CAN | CAS | OAT | 122.7° | 121.3° |
| CAS | CAN | CAO | 121.8° | 121.8° |
| CAN | CAO | CAP | 119.9° | 119.6° |
| CAN | CAO | H15 | 120.0° | 120.2° |
| CAQ | CAP | CAO | 120.2° | 120.6° |
| CAP | CAQ | H13 | 120.0° | 119.6° |
| CAQ | CAP | H14 | 119.9° | 119.7° |
| CAO | CAP | H14 | 119.9° | 119.7° |
| CAP | CAO | H15 | 120.1° | 120.2° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H5 | CAC | H6 | 109.5° | 109.4° |
| H5 | CAC | H7 | 109.5° | 109.5° |
| H6 | CAC | H7 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CAB | CAA | OAD | 119.2° | 120.0° |
| CAC | CAB | CAA | H4 | 118.8° | 120.0° |
| CAC | CAB | OAD | H4 | 119.9° | 119.9° |
| CAC | CAB | OAD | CAE | 153.0° | 84.6° |
| CAC | CAB | CAA | H1 | 180.0° | 60.0° |
| CAC | CAB | CAA | H2 | 60.0° | 60.0° |
| CAC | CAB | CAA | H3 | 60.0° | 180.0° |
| CAB | CAC | H5 | H6 | 120.0° | 120.0° |
| CAB | CAC | H5 | H7 | 120.0° | 120.1° |
| CAB | CAC | H6 | H7 | 120.0° | 120.0° |
| CAA | CAB | OAD | H4 | 121.3° | 120.0° |
| CAA | CAB | OAD | CAE | 34.2° | 155.4° |
| CAB | CAA | H1 | H2 | 120.0° | 120.0° |
| CAB | CAA | H1 | H3 | 120.0° | 120.0° |
| CAB | CAA | H2 | H3 | 120.0° | 120.1° |
| CAA | CAB | CAC | H5 | 180.0° | 59.9° |
| CAA | CAB | CAC | H6 | 60.0° | 60.0° |
| CAA | CAB | CAC | H7 | 60.0° | 180.0° |
| CAB | OAD | CAE | CAJ | 73.5° | 174.6° |
| CAB | OAD | CAE | CAF | 107.9° | 5.0° |
| OAD | CAB | CAA | H1 | 60.8° | 60.0° |
| OAD | CAB | CAA | H2 | 179.2° | 180.0° |
| OAD | CAB | CAA | H3 | 59.2° | 60.0° |
| OAD | CAB | CAC | H5 | 59.6° | 180.0° |
| OAD | CAB | CAC | H6 | 60.4° | 60.0° |
| OAD | CAB | CAC | H7 | 179.6° | 60.0° |
| OAD | CAE | CAJ | CAF | 178.6° | 179.7° |
| OAD | CAE | CAJ | CAI | 179.9° | 180.0° |
| OAD | CAE | CAF | CAG | 179.5° | 180.0° |
| CAE | OAD | CAB | H4 | 87.1° | 35.4° |
| OAD | CAE | CAJ | H8 | 0.1° | 0.1° |
| OAD | CAE | CAF | H10 | 0.5° | 0.1° |
| CAE | CAJ | CAI | H8 | 180.0° | 179.9° |
| CAJ | CAE | CAF | CAG | 0.9° | 0.3° |
| CAE | CAJ | CAI | CAH | 0.3° | 0.0° |
| CAE | CAJ | CAI | H9 | 179.6° | 180.0° |
| CAJ | CAE | CAF | H10 | 179.1° | 179.7° |
| CAF | CAE | CAJ | CAI | 1.3° | 0.3° |
| CAE | CAF | CAG | H10 | 180.0° | 180.0° |
| CAE | CAF | CAG | CAH | 0.6° | 0.0° |
| CAF | CAE | CAJ | H8 | 178.7° | 179.7° |
| CAE | CAF | CAG | H11 | 179.4° | 180.0° |
| CAJ | CAI | CAH | H9 | 180.0° | 180.0° |
| CAJ | CAI | CAH | CAG | 1.1° | 0.3° |
| CAJ | CAI | CAH | CAK | 178.9° | 180.0° |
| CAF | CAG | CAH | CAI | 1.6° | 0.3° |
| CAF | CAG | CAH | H11 | 180.0° | 180.0° |
| CAF | CAG | CAH | CAK | 179.2° | 180.0° |
| CAI | CAH | CAG | CAK | 177.7° | 179.7° |
| CAI | CAH | CAK | NAL | 15.0° | 0.0° |
| CAI | CAH | CAK | NAU | 165.3° | 179.7° |
| CAH | CAI | CAJ | H8 | 179.7° | 180.0° |
| CAI | CAH | CAG | H11 | 178.4° | 179.7° |
| CAG | CAH | CAK | NAL | 162.7° | 179.7° |
| CAG | CAH | CAK | NAU | 17.0° | 0.1° |
| CAG | CAH | CAI | H9 | 178.9° | 179.7° |
| CAH | CAG | CAF | H10 | 179.4° | 179.9° |
| CAH | CAK | NAL | NAU | 179.7° | 179.8° |
| CAH | CAK | NAL | CAM | 179.4° | 180.0° |
| CAH | CAK | NAU | CAS | 179.2° | 179.7° |
| CAK | CAH | CAI | H9 | 1.1° | 0.0° |
| CAK | CAH | CAG | H11 | 0.8° | 0.0° |
| CAH | CAK | NAU | H16 | 0.8° | 0.0° |
| NAL | CAK | NAU | CAS | 0.5° | 0.5° |
| CAK | NAL | CAM | CAR | 179.7° | 180.0° |
| CAK | NAL | CAM | CAN | 0.7° | 0.0° |
| NAL | CAK | NAU | H16 | 179.5° | 179.7° |
| NAU | CAK | NAL | CAM | 0.3° | 0.3° |
| CAK | NAU | CAS | H16 | 180.0° | 179.7° |
| CAK | NAU | CAS | CAN | 0.2° | 0.5° |
| CAK | NAU | CAS | OAT | 179.4° | 179.8° |
| NAL | CAM | CAR | CAN | 179.0° | 179.9° |
| NAL | CAM | CAR | CAQ | 180.0° | 179.9° |
| NAL | CAM | CAN | CAS | 1.4° | 0.1° |
| NAL | CAM | CAN | CAO | 179.8° | 180.0° |
| NAL | CAM | CAR | H12 | 0.0° | 0.0° |
| NAU | CAS | CAN | CAM | 1.2° | 0.3° |
| NAU | CAS | CAN | OAT | 179.7° | 179.7° |
| NAU | CAS | CAN | CAO | 180.0° | 179.7° |
| CAM | CAR | CAQ | H12 | 180.0° | 180.0° |
| CAR | CAM | CAN | CAS | 179.6° | 180.0° |
| CAR | CAM | CAN | CAO | 0.8° | 0.0° |
| CAM | CAR | CAQ | CAP | 1.1° | 0.1° |
| CAM | CAR | CAQ | H13 | 178.9° | 180.0° |
| CAN | CAM | CAR | CAQ | 0.9° | 0.0° |
| CAM | CAN | CAS | CAO | 178.8° | 179.9° |
| CAM | CAN | CAS | OAT | 178.5° | 180.0° |
| CAM | CAN | CAO | CAP | 0.7° | 0.0° |
| CAN | CAM | CAR | H12 | 179.0° | 180.0° |
| CAM | CAN | CAO | H15 | 179.3° | 180.0° |
| CAR | CAQ | CAP | H13 | 180.0° | 179.9° |
| CAR | CAQ | CAP | CAO | 1.1° | 0.1° |
| CAR | CAQ | CAP | H14 | 179.0° | 179.9° |
| CAS | CAN | CAO | CAP | 179.5° | 180.0° |
| CAS | CAN | CAO | H15 | 0.5° | 0.0° |
| CAN | CAS | NAU | H16 | 179.8° | 179.7° |
| OAT | CAS | CAN | CAO | 0.3° | 0.1° |
| OAT | CAS | NAU | H16 | 0.5° | 0.1° |
| CAN | CAO | CAP | CAQ | 0.9° | 0.0° |
| CAN | CAO | CAP | H15 | 180.0° | 180.0° |
| CAN | CAO | CAP | H14 | 179.1° | 180.0° |
| CAQ | CAP | CAO | H14 | 180.0° | 180.0° |
| CAP | CAQ | CAR | H12 | 178.9° | 180.0° |
| CAQ | CAP | CAO | H15 | 179.1° | 180.0° |
| CAO | CAP | CAQ | H13 | 178.9° | 180.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H1 | CAA | CAB | H4 | 61.2° | 180.0° |
| H2 | CAA | CAB | H4 | 58.8° | 60.0° |
| H3 | CAA | CAB | H4 | 178.8° | 60.0° |
| H4 | CAB | CAC | H5 | 61.1° | 60.1° |
| H4 | CAB | CAC | H6 | 178.8° | 180.0° |
| H4 | CAB | CAC | H7 | 58.9° | 60.0° |
| H5 | CAC | H6 | H7 | 120.0° | 120.0° |
| H8 | CAJ | CAI | H9 | 0.3° | 0.1° |
| H10 | CAF | CAG | H11 | 0.6° | 0.0° |
| H12 | CAR | CAQ | H13 | 1.1° | 0.0° |
| H13 | CAQ | CAP | H14 | 1.1° | 0.0° |
| H14 | CAP | CAO | H15 | 0.9° | 0.0° |
