DYC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | NAA | sing | 1.36Å | 1.33Å | Aromatic |
| CAB | NAC | doub | 1.31Å | 1.32Å | Aromatic |
| CAB | SAH | sing | 1.77Å | 1.68Å | Aromatic |
| CAD | CAE | doub | 1.34Å | 1.31Å | Aromatic |
| CAD | NAC | sing | 1.34Å | 1.32Å | Aromatic |
| CAE | NAA | sing | 1.39Å | 1.34Å | Aromatic |
| CAF | CAG | doub | 1.34Å | 1.34Å | Aromatic |
| CAF | CAI | sing | 1.48Å | 1.33Å | |
| CAF | NAA | sing | 1.38Å | 1.35Å | Aromatic |
| CAG | SAH | sing | 1.77Å | 1.65Å | Aromatic |
| CAI | CAJ | doub | 1.40Å | 1.39Å | Aromatic |
| CAI | CAN | sing | 1.40Å | 1.39Å | Aromatic |
| CAJ | CAK | sing | 1.38Å | 1.38Å | Aromatic |
| CAK | CAL | doub | 1.38Å | 1.38Å | Aromatic |
| CAL | CAM | sing | 1.39Å | 1.40Å | Aromatic |
| CAL | BRA | sing | 1.89Å | 1.94Å | |
| CAM | CAN | doub | 1.38Å | 1.40Å | Aromatic |
| CAD | H1 | sing | 1.08Å | 1.08Å | |
| CAE | H2 | sing | 1.08Å | 1.08Å | |
| CAG | H3 | sing | 1.08Å | 1.08Å | |
| CAJ | H5 | sing | 1.08Å | 1.08Å | |
| CAK | H6 | sing | 1.08Å | 1.08Å | |
| CAM | H7 | sing | 1.08Å | 1.08Å | |
| CAN | H8 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| NAA | CAB | NAC | 106.0° | 109.6° |
| NAA | CAB | SAH | 108.8° | 106.1° |
| CAB | NAA | CAE | 107.2° | 105.6° |
| CAB | NAA | CAF | 111.8° | 115.6° |
| NAC | CAB | SAH | 145.2° | 144.3° |
| CAB | NAC | CAD | 111.7° | 109.0° |
| CAB | SAH | CAG | 95.8° | 94.5° |
| CAE | CAD | NAC | 105.1° | 108.4° |
| CAD | CAE | NAA | 109.9° | 107.4° |
| CAE | CAD | H1 | 127.5° | 125.8° |
| CAD | CAE | H2 | 125.0° | 126.3° |
| NAC | CAD | H1 | 127.4° | 125.8° |
| CAE | NAA | CAF | 141.0° | 138.7° |
| NAA | CAE | H2 | 125.0° | 126.3° |
| CAG | CAF | CAI | 123.7° | 120.9° |
| CAG | CAF | NAA | 117.9° | 118.2° |
| CAF | CAG | SAH | 105.7° | 105.6° |
| CAF | CAG | H3 | 127.1° | 127.2° |
| CAI | CAF | NAA | 118.5° | 120.9° |
| CAF | CAI | CAJ | 118.8° | 120.1° |
| CAF | CAI | CAN | 122.3° | 120.1° |
| SAH | CAG | H3 | 127.2° | 127.2° |
| CAJ | CAI | CAN | 118.9° | 119.8° |
| CAI | CAJ | CAK | 121.9° | 119.8° |
| CAI | CAJ | H5 | 119.0° | 120.0° |
| CAI | CAN | CAM | 119.0° | 119.9° |
| CAI | CAN | H8 | 120.5° | 120.1° |
| CAJ | CAK | CAL | 120.3° | 120.2° |
| CAK | CAJ | H5 | 119.0° | 120.2° |
| CAJ | CAK | H6 | 119.9° | 119.9° |
| CAK | CAL | CAM | 118.1° | 120.3° |
| CAK | CAL | BRA | 117.9° | 119.9° |
| CAL | CAK | H6 | 119.8° | 119.9° |
| CAM | CAL | BRA | 124.0° | 119.9° |
| CAL | CAM | CAN | 121.7° | 120.1° |
| CAL | CAM | H7 | 119.1° | 119.9° |
| CAN | CAM | H7 | 119.1° | 120.0° |
| CAM | CAN | H8 | 120.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| NAA | CAB | NAC | SAH | 180.0° | 179.7° |
| CAB | NAA | CAE | CAD | 0.5° | 0.0° |
| NAA | CAB | NAC | CAD | 0.3° | 0.0° |
| CAB | NAA | CAE | CAF | 179.3° | 180.0° |
| CAB | NAA | CAF | CAG | 0.2° | 0.3° |
| CAB | NAA | CAF | CAI | 179.7° | 180.0° |
| NAA | CAB | SAH | CAG | 0.3° | 0.0° |
| CAB | NAA | CAE | H2 | 179.5° | 180.0° |
| CAB | NAC | CAD | CAE | 0.6° | 0.1° |
| NAC | CAB | NAA | CAE | 0.1° | 0.0° |
| NAC | CAB | NAA | CAF | 179.7° | 180.0° |
| NAC | CAB | SAH | CAG | 179.7° | 179.7° |
| CAB | NAC | CAD | H1 | 179.4° | 180.0° |
| SAH | CAB | NAC | CAD | 179.7° | 179.7° |
| SAH | CAB | NAA | CAE | 179.8° | 179.8° |
| CAB | SAH | CAG | CAF | 0.2° | 0.2° |
| SAH | CAB | NAA | CAF | 0.3° | 0.2° |
| CAB | SAH | CAG | H3 | 179.8° | 179.8° |
| CAE | CAD | NAC | H1 | 180.0° | 179.9° |
| CAD | CAE | NAA | H2 | 180.0° | 180.0° |
| CAD | CAE | NAA | CAF | 179.8° | 180.0° |
| NAC | CAD | CAE | NAA | 0.7° | 0.1° |
| NAC | CAD | CAE | H2 | 179.3° | 180.0° |
| CAE | NAA | CAF | CAG | 179.5° | 179.7° |
| CAE | NAA | CAF | CAI | 0.4° | 0.0° |
| NAA | CAE | CAD | H1 | 179.3° | 180.0° |
| CAG | CAF | CAI | NAA | 179.9° | 179.6° |
| CAF | CAG | SAH | H3 | 180.0° | 179.9° |
| CAG | CAF | CAI | CAJ | 143.8° | 64.9° |
| CAG | CAF | CAI | CAN | 37.3° | 115.3° |
| CAI | CAF | CAG | SAH | 179.9° | 179.9° |
| CAF | CAI | CAJ | CAN | 179.0° | 179.8° |
| CAF | CAI | CAJ | CAK | 179.0° | 180.0° |
| CAF | CAI | CAN | CAM | 179.2° | 179.7° |
| CAI | CAF | CAG | H3 | 0.1° | 0.0° |
| CAF | CAI | CAJ | H5 | 1.0° | 0.0° |
| CAF | CAI | CAN | H8 | 0.8° | 0.0° |
| NAA | CAF | CAG | SAH | 0.0° | 0.3° |
| NAA | CAF | CAI | CAJ | 36.4° | 114.7° |
| NAA | CAF | CAI | CAN | 142.6° | 65.1° |
| CAF | NAA | CAE | H2 | 0.2° | 0.0° |
| NAA | CAF | CAG | H3 | 180.0° | 179.6° |
| CAI | CAJ | CAK | H5 | 180.0° | 180.0° |
| CAI | CAJ | CAK | CAL | 0.3° | 0.0° |
| CAJ | CAI | CAN | CAM | 0.2° | 0.5° |
| CAI | CAJ | CAK | H6 | 179.7° | 180.0° |
| CAJ | CAI | CAN | H8 | 179.8° | 179.8° |
| CAN | CAI | CAJ | CAK | 0.0° | 0.2° |
| CAI | CAN | CAM | CAL | 0.2° | 0.5° |
| CAI | CAN | CAM | H8 | 180.0° | 179.7° |
| CAN | CAI | CAJ | H5 | 180.0° | 179.7° |
| CAI | CAN | CAM | H7 | 179.8° | 179.8° |
| CAJ | CAK | CAL | H6 | 180.0° | 180.0° |
| CAJ | CAK | CAL | CAM | 0.3° | 0.0° |
| CAJ | CAK | CAL | BRA | 179.6° | 180.0° |
| CAK | CAL | CAM | BRA | 179.9° | 179.9° |
| CAK | CAL | CAM | CAN | 0.1° | 0.3° |
| CAL | CAK | CAJ | H5 | 179.7° | 180.0° |
| CAK | CAL | CAM | H7 | 180.0° | 180.0° |
| CAL | CAM | CAN | H7 | 180.0° | 179.7° |
| CAM | CAL | CAK | H6 | 179.7° | 180.0° |
| CAL | CAM | CAN | H8 | 179.8° | 179.8° |
| BRA | CAL | CAM | CAN | 179.8° | 179.8° |
| BRA | CAL | CAK | H6 | 0.4° | 0.0° |
| BRA | CAL | CAM | H7 | 0.2° | 0.0° |
| H1 | CAD | CAE | H2 | 0.7° | 0.1° |
| H5 | CAJ | CAK | H6 | 0.2° | 0.1° |
| H7 | CAM | CAN | H8 | 0.2° | 0.0° |
