39R
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAE | CAF | doub | 1.38Å | 1.38Å | Aromatic |
| CAE | CAI | sing | 1.38Å | 1.41Å | Aromatic |
| CAF | CAN | sing | 1.39Å | 1.43Å | Aromatic |
| CAI | CAP | doub | 1.40Å | 1.41Å | Aromatic |
| CAN | NAA | sing | 1.40Å | 1.39Å | |
| CAN | CAJ | doub | 1.39Å | 1.39Å | Aromatic |
| CAP | CAJ | sing | 1.39Å | 1.39Å | Aromatic |
| CAP | CAQ | sing | 1.48Å | 1.51Å | |
| CAH | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| CAH | CAO | sing | 1.40Å | 1.39Å | Aromatic |
| CAD | CAB | sing | 1.38Å | 1.39Å | Aromatic |
| NAL | CAQ | sing | 1.37Å | 1.34Å | Aromatic |
| NAL | CAR | sing | 1.37Å | 1.37Å | Aromatic |
| CAQ | NAK | doub | 1.32Å | 1.39Å | Aromatic |
| CAR | CAO | sing | 1.48Å | 1.52Å | |
| CAR | NAM | doub | 1.32Å | 1.36Å | Aromatic |
| CAO | CAG | doub | 1.40Å | 1.39Å | Aromatic |
| CAB | CAC | doub | 1.38Å | 1.39Å | Aromatic |
| NAK | NAM | sing | 1.28Å | 1.34Å | Aromatic |
| CAG | CAC | sing | 1.38Å | 1.39Å | Aromatic |
| CAJ | H1 | sing | 1.08Å | 1.08Å | |
| NAA | H2 | sing | 0.97Å | 1.00Å | |
| NAA | H3 | sing | 0.97Å | 1.00Å | |
| CAF | H4 | sing | 1.08Å | 1.08Å | |
| CAE | H5 | sing | 1.08Å | 1.08Å | |
| CAI | H6 | sing | 1.08Å | 1.08Å | |
| NAL | H7 | sing | 0.97Å | 1.00Å | |
| CAG | H8 | sing | 1.08Å | 1.08Å | |
| CAC | H9 | sing | 1.08Å | 1.08Å | |
| CAB | H10 | sing | 1.08Å | 1.08Å | |
| CAD | H11 | sing | 1.08Å | 1.08Å | |
| CAH | H12 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | CAE | CAI | 118.9° | 120.2° |
| CAE | CAF | CAN | 117.0° | 120.3° |
| CAE | CAF | H4 | 121.5° | 119.9° |
| CAF | CAE | H5 | 120.5° | 119.9° |
| CAE | CAI | CAP | 123.7° | 120.0° |
| CAI | CAE | H5 | 120.5° | 119.9° |
| CAE | CAI | H6 | 118.2° | 120.0° |
| CAF | CAN | NAA | 123.4° | 120.1° |
| CAF | CAN | CAJ | 123.8° | 120.0° |
| CAN | CAF | H4 | 121.5° | 119.8° |
| CAI | CAP | CAJ | 117.6° | 119.8° |
| CAI | CAP | CAQ | 125.4° | 120.1° |
| CAP | CAI | H6 | 118.1° | 120.0° |
| NAA | CAN | CAJ | 112.7° | 120.0° |
| CAN | NAA | H2 | 109.5° | 120.0° |
| CAN | NAA | H3 | 109.4° | 120.0° |
| CAN | CAJ | CAP | 119.0° | 119.8° |
| CAN | CAJ | H1 | 120.5° | 120.1° |
| CAJ | CAP | CAQ | 117.0° | 120.1° |
| CAP | CAJ | H1 | 120.5° | 120.1° |
| CAP | CAQ | NAL | 126.9° | 126.4° |
| CAP | CAQ | NAK | 123.4° | 126.4° |
| CAD | CAH | CAO | 119.9° | 119.9° |
| CAH | CAD | CAB | 119.9° | 120.1° |
| CAH | CAD | H11 | 120.1° | 119.9° |
| CAD | CAH | H12 | 120.1° | 120.1° |
| CAH | CAO | CAR | 119.5° | 120.1° |
| CAH | CAO | CAG | 120.4° | 119.7° |
| CAO | CAH | H12 | 120.0° | 120.0° |
| CAD | CAB | CAC | 120.0° | 120.3° |
| CAD | CAB | H10 | 120.0° | 119.8° |
| CAB | CAD | H11 | 120.1° | 120.0° |
| CAQ | NAL | CAR | 106.9° | 105.7° |
| NAL | CAQ | NAK | 109.6° | 107.2° |
| CAQ | NAL | H7 | 126.5° | 127.2° |
| NAL | CAR | CAO | 128.2° | 126.4° |
| NAL | CAR | NAM | 107.6° | 107.2° |
| CAR | NAL | H7 | 126.5° | 127.1° |
| CAQ | NAK | NAM | 105.7° | 110.0° |
| CAO | CAR | NAM | 124.1° | 126.4° |
| CAR | CAO | CAG | 120.0° | 120.2° |
| CAR | NAM | NAK | 110.1° | 109.9° |
| CAO | CAG | CAC | 119.2° | 119.9° |
| CAO | CAG | H8 | 120.4° | 120.1° |
| CAB | CAC | CAG | 120.6° | 120.1° |
| CAB | CAC | H9 | 119.7° | 120.0° |
| CAC | CAB | H10 | 120.0° | 119.8° |
| CAC | CAG | H8 | 120.4° | 120.1° |
| CAG | CAC | H9 | 119.7° | 119.9° |
| H2 | NAA | H3 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAF | CAE | CAI | H5 | 180.0° | 180.0° |
| CAE | CAF | CAN | H4 | 180.0° | 179.9° |
| CAF | CAE | CAI | CAP | 1.2° | 0.3° |
| CAE | CAF | CAN | NAA | 179.6° | 180.0° |
| CAE | CAF | CAN | CAJ | 1.8° | 0.0° |
| CAF | CAE | CAI | H6 | 178.8° | 180.0° |
| CAI | CAE | CAF | CAN | 1.5° | 0.0° |
| CAE | CAI | CAP | H6 | 180.0° | 179.7° |
| CAE | CAI | CAP | CAJ | 0.8° | 0.6° |
| CAE | CAI | CAP | CAQ | 179.4° | 180.0° |
| CAI | CAE | CAF | H4 | 178.5° | 180.0° |
| CAF | CAN | NAA | CAJ | 178.8° | 180.0° |
| CAF | CAN | CAJ | CAP | 1.5° | 0.3° |
| CAF | CAN | CAJ | H1 | 178.5° | 180.0° |
| CAF | CAN | NAA | H2 | 180.0° | 179.9° |
| CAF | CAN | NAA | H3 | 60.0° | 0.0° |
| CAN | CAF | CAE | H5 | 178.5° | 180.0° |
| CAI | CAP | CAJ | CAN | 0.9° | 0.6° |
| CAI | CAP | CAJ | CAQ | 179.8° | 179.4° |
| CAI | CAP | CAQ | NAL | 3.4° | 0.3° |
| CAI | CAP | CAQ | NAK | 176.2° | 180.0° |
| CAI | CAP | CAJ | H1 | 179.1° | 179.7° |
| CAP | CAI | CAE | H5 | 178.8° | 179.7° |
| NAA | CAN | CAJ | CAP | 179.8° | 179.7° |
| NAA | CAN | CAJ | H1 | 0.2° | 0.0° |
| CAN | NAA | H2 | H3 | 120.0° | 179.9° |
| NAA | CAN | CAF | H4 | 0.4° | 0.0° |
| CAN | CAJ | CAP | H1 | 180.0° | 179.7° |
| CAN | CAJ | CAP | CAQ | 179.3° | 180.0° |
| CAJ | CAN | NAA | H2 | 1.3° | 0.1° |
| CAJ | CAN | NAA | H3 | 118.8° | 180.0° |
| CAJ | CAN | CAF | H4 | 178.2° | 180.0° |
| CAJ | CAP | CAQ | NAL | 176.3° | 179.7° |
| CAJ | CAP | CAQ | NAK | 4.1° | 0.7° |
| CAJ | CAP | CAI | H6 | 179.1° | 179.7° |
| CAP | CAQ | NAL | NAK | 179.6° | 179.7° |
| CAP | CAQ | NAL | CAR | 179.0° | 179.9° |
| CAP | CAQ | NAK | NAM | 179.9° | 180.0° |
| CAQ | CAP | CAJ | H1 | 0.7° | 0.3° |
| CAQ | CAP | CAI | H6 | 0.6° | 0.3° |
| CAP | CAQ | NAL | H7 | 1.0° | 0.1° |
| CAD | CAH | CAO | H12 | 180.0° | 179.4° |
| CAH | CAD | CAB | H11 | 180.0° | 179.7° |
| CAD | CAH | CAO | CAR | 178.4° | 179.7° |
| CAD | CAH | CAO | CAG | 2.0° | 0.6° |
| CAH | CAD | CAB | CAC | 0.1° | 0.2° |
| CAH | CAD | CAB | H10 | 179.9° | 179.7° |
| CAO | CAH | CAD | CAB | 1.1° | 0.6° |
| CAH | CAO | CAR | NAL | 25.2° | 0.2° |
| CAH | CAO | CAR | CAG | 176.4° | 179.7° |
| CAH | CAO | CAR | NAM | 150.1° | 179.8° |
| CAH | CAO | CAG | CAC | 1.9° | 0.3° |
| CAH | CAO | CAG | H8 | 178.1° | 179.8° |
| CAO | CAH | CAD | H11 | 178.9° | 179.7° |
| CAD | CAB | CAC | H10 | 180.0° | 180.0° |
| CAD | CAB | CAC | CAG | 0.0° | 0.0° |
| CAD | CAB | CAC | H9 | 180.0° | 180.0° |
| CAB | CAD | CAH | H12 | 178.9° | 180.0° |
| CAQ | NAL | CAR | H7 | 180.0° | 180.0° |
| CAQ | NAL | CAR | CAO | 177.2° | 179.9° |
| CAQ | NAL | CAR | NAM | 1.3° | 0.1° |
| NAL | CAQ | NAK | NAM | 0.3° | 0.3° |
| CAR | NAL | CAQ | NAK | 0.7° | 0.3° |
| NAL | CAR | CAO | NAM | 175.3° | 180.0° |
| NAL | CAR | CAO | CAG | 158.4° | 180.0° |
| NAL | CAR | NAM | NAK | 1.5° | 0.1° |
| CAQ | NAK | NAM | CAR | 1.1° | 0.2° |
| NAK | CAQ | NAL | H7 | 179.3° | 179.8° |
| CAO | CAR | NAM | NAK | 177.6° | 179.9° |
| CAR | CAO | CAG | CAC | 178.3° | 180.0° |
| CAO | CAR | NAL | H7 | 2.8° | 0.1° |
| CAR | CAO | CAG | H8 | 1.7° | 0.1° |
| CAR | CAO | CAH | H12 | 1.6° | 0.3° |
| NAM | CAR | CAO | CAG | 26.3° | 0.1° |
| NAM | CAR | NAL | H7 | 178.7° | 179.9° |
| CAO | CAG | CAC | CAB | 0.9° | 0.0° |
| CAO | CAG | CAC | H8 | 180.0° | 179.9° |
| CAO | CAG | CAC | H9 | 179.1° | 180.0° |
| CAG | CAO | CAH | H12 | 177.9° | 180.0° |
| CAB | CAC | CAG | H9 | 180.0° | 180.0° |
| CAB | CAC | CAG | H8 | 179.1° | 179.9° |
| CAC | CAB | CAD | H11 | 179.9° | 180.0° |
| CAG | CAC | CAB | H10 | 180.0° | 180.0° |
| H4 | CAF | CAE | H5 | 1.5° | 0.1° |
| H5 | CAE | CAI | H6 | 1.2° | 0.0° |
| H8 | CAG | CAC | H9 | 0.9° | 0.1° |
| H9 | CAC | CAB | H10 | 0.1° | 0.0° |
| H10 | CAB | CAD | H11 | 0.0° | 0.0° |
| H11 | CAD | CAH | H12 | 1.1° | 0.3° |
