9DU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAL | CAK | doub | 1.38Å | 1.39Å | Aromatic |
| CAL | CAN | sing | 1.38Å | 1.39Å | Aromatic |
| CAK | CAJ | sing | 1.38Å | 1.40Å | Aromatic |
| CAN | CAM | doub | 1.38Å | 1.40Å | Aromatic |
| CAJ | CAI | doub | 1.38Å | 1.40Å | Aromatic |
| CAM | CAI | sing | 1.38Å | 1.40Å | Aromatic |
| CAI | CAH | sing | 1.51Å | 1.41Å | |
| CAH | NAG | sing | 1.46Å | 1.47Å | |
| NAG | CAD | sing | 1.35Å | 1.35Å | |
| CAD | OAE | doub | 1.21Å | 1.24Å | |
| CAD | CAC | sing | 1.51Å | 1.53Å | |
| SAA | CAB | sing | 1.81Å | 1.79Å | |
| CAB | CAC | sing | 1.53Å | 1.52Å | |
| CAC | CAF | sing | 1.53Å | 1.53Å | |
| CAJ | H1 | sing | 1.08Å | 1.08Å | |
| CAK | H2 | sing | 1.08Å | 1.08Å | |
| CAL | H3 | sing | 1.08Å | 1.08Å | |
| CAN | H4 | sing | 1.08Å | 1.08Å | |
| CAM | H5 | sing | 1.08Å | 1.08Å | |
| CAH | H6 | sing | 1.09Å | 1.10Å | |
| CAH | H7 | sing | 1.09Å | 1.10Å | |
| NAG | H8 | sing | 0.97Å | 1.00Å | |
| CAC | H9 | sing | 1.09Å | 1.10Å | |
| CAF | H10 | sing | 1.09Å | 1.10Å | |
| CAF | H11 | sing | 1.09Å | 1.10Å | |
| CAF | H12 | sing | 1.09Å | 1.10Å | |
| CAB | H13 | sing | 1.09Å | 1.10Å | |
| CAB | H14 | sing | 1.09Å | 1.10Å | |
| SAA | H15 | sing | 1.34Å | 1.30Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAK | CAL | CAN | 119.6° | 120.0° |
| CAL | CAK | CAJ | 120.1° | 120.0° |
| CAL | CAK | H2 | 119.9° | 120.0° |
| CAK | CAL | H3 | 120.2° | 120.0° |
| CAL | CAN | CAM | 120.8° | 120.0° |
| CAN | CAL | H3 | 120.2° | 119.9° |
| CAL | CAN | H4 | 119.6° | 120.1° |
| CAK | CAJ | CAI | 120.5° | 120.0° |
| CAK | CAJ | H1 | 119.7° | 120.0° |
| CAJ | CAK | H2 | 119.9° | 120.0° |
| CAN | CAM | CAI | 119.7° | 120.0° |
| CAM | CAN | H4 | 119.6° | 120.0° |
| CAN | CAM | H5 | 120.1° | 120.0° |
| CAJ | CAI | CAM | 119.2° | 120.0° |
| CAJ | CAI | CAH | 119.5° | 120.0° |
| CAI | CAJ | H1 | 119.7° | 120.0° |
| CAM | CAI | CAH | 121.2° | 120.0° |
| CAI | CAM | H5 | 120.1° | 120.0° |
| CAI | CAH | NAG | 113.3° | 109.5° |
| CAI | CAH | H6 | 108.5° | 109.4° |
| CAI | CAH | H7 | 108.5° | 109.5° |
| CAH | NAG | CAD | 123.4° | 120.0° |
| NAG | CAH | H6 | 108.5° | 109.5° |
| NAG | CAH | H7 | 108.5° | 109.5° |
| CAH | NAG | H8 | 118.3° | 120.0° |
| NAG | CAD | OAE | 124.5° | 120.0° |
| NAG | CAD | CAC | 113.7° | 120.0° |
| CAD | NAG | H8 | 118.3° | 120.0° |
| OAE | CAD | CAC | 121.8° | 120.0° |
| CAD | CAC | CAB | 111.7° | 109.5° |
| CAD | CAC | CAF | 108.9° | 109.5° |
| CAD | CAC | H9 | 107.3° | 109.5° |
| SAA | CAB | CAC | 115.9° | 109.5° |
| SAA | CAB | H13 | 107.8° | 109.4° |
| SAA | CAB | H14 | 107.8° | 109.5° |
| CAB | SAA | H15 | 102.0° | 103.0° |
| CAB | CAC | CAF | 113.8° | 109.5° |
| CAB | CAC | H9 | 107.4° | 109.4° |
| CAC | CAB | H13 | 107.9° | 109.4° |
| CAC | CAB | H14 | 107.9° | 109.5° |
| CAF | CAC | H9 | 107.3° | 109.5° |
| CAC | CAF | H10 | 109.5° | 109.5° |
| CAC | CAF | H11 | 109.5° | 109.5° |
| CAC | CAF | H12 | 109.5° | 109.4° |
| H6 | CAH | H7 | 109.4° | 109.5° |
| H10 | CAF | H11 | 109.5° | 109.5° |
| H10 | CAF | H12 | 109.5° | 109.4° |
| H11 | CAF | H12 | 109.5° | 109.5° |
| H13 | CAB | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAK | CAL | CAN | H3 | 180.0° | 179.9° |
| CAL | CAK | CAJ | H2 | 180.0° | 180.0° |
| CAK | CAL | CAN | CAM | 0.8° | 0.1° |
| CAL | CAK | CAJ | CAI | 0.1° | 0.0° |
| CAL | CAK | CAJ | H1 | 179.9° | 179.7° |
| CAK | CAL | CAN | H4 | 179.2° | 180.0° |
| CAN | CAL | CAK | CAJ | 0.8° | 0.0° |
| CAL | CAN | CAM | H4 | 180.0° | 180.0° |
| CAL | CAN | CAM | CAI | 0.1° | 0.1° |
| CAN | CAL | CAK | H2 | 179.2° | 180.0° |
| CAL | CAN | CAM | H5 | 179.9° | 179.9° |
| CAK | CAJ | CAI | H1 | 180.0° | 179.7° |
| CAK | CAJ | CAI | CAM | 0.6° | 0.0° |
| CAK | CAJ | CAI | CAH | 179.4° | 179.7° |
| CAJ | CAK | CAL | H3 | 179.2° | 179.9° |
| CAN | CAM | CAI | CAJ | 0.6° | 0.1° |
| CAN | CAM | CAI | H5 | 180.0° | 179.8° |
| CAN | CAM | CAI | CAH | 179.4° | 179.8° |
| CAM | CAN | CAL | H3 | 179.1° | 180.0° |
| CAJ | CAI | CAM | CAH | 178.7° | 179.7° |
| CAJ | CAI | CAH | NAG | 131.2° | 90.0° |
| CAI | CAJ | CAK | H2 | 179.9° | 180.0° |
| CAJ | CAI | CAM | H5 | 179.4° | 179.9° |
| CAJ | CAI | CAH | H6 | 10.6° | 150.0° |
| CAJ | CAI | CAH | H7 | 108.2° | 30.0° |
| CAM | CAI | CAH | NAG | 50.1° | 90.3° |
| CAM | CAI | CAJ | H1 | 179.4° | 179.7° |
| CAI | CAM | CAN | H4 | 179.9° | 179.9° |
| CAM | CAI | CAH | H6 | 170.6° | 29.7° |
| CAM | CAI | CAH | H7 | 70.5° | 149.7° |
| CAI | CAH | NAG | H6 | 120.6° | 120.0° |
| CAI | CAH | NAG | H7 | 120.6° | 120.0° |
| CAI | CAH | NAG | CAD | 104.9° | 180.0° |
| CAH | CAI | CAJ | H1 | 0.6° | 0.0° |
| CAH | CAI | CAM | H5 | 0.7° | 0.4° |
| CAI | CAH | H6 | H7 | 118.2° | 120.0° |
| CAI | CAH | NAG | H8 | 75.1° | 0.1° |
| CAH | NAG | CAD | H8 | 180.0° | 179.9° |
| CAH | NAG | CAD | OAE | 0.5° | 0.1° |
| CAH | NAG | CAD | CAC | 177.1° | 180.0° |
| NAG | CAH | H6 | H7 | 118.2° | 120.0° |
| NAG | CAD | OAE | CAC | 177.5° | 179.9° |
| NAG | CAD | CAC | CAB | 86.2° | 180.0° |
| NAG | CAD | CAC | CAF | 147.2° | 60.0° |
| CAD | NAG | CAH | H6 | 134.5° | 60.0° |
| CAD | NAG | CAH | H7 | 15.7° | 60.0° |
| NAG | CAD | CAC | H9 | 31.3° | 60.0° |
| OAE | CAD | CAC | CAB | 96.1° | 0.1° |
| OAE | CAD | CAC | CAF | 30.5° | 119.9° |
| OAE | CAD | NAG | H8 | 179.5° | 180.0° |
| OAE | CAD | CAC | H9 | 146.4° | 120.0° |
| CAD | CAC | CAB | SAA | 73.0° | 175.0° |
| CAD | CAC | CAB | CAF | 123.9° | 120.0° |
| CAD | CAC | CAB | H9 | 117.4° | 120.0° |
| CAD | CAC | CAF | H9 | 115.9° | 120.0° |
| CAC | CAD | NAG | H8 | 2.8° | 0.1° |
| CAD | CAC | CAF | H10 | 180.0° | 60.0° |
| CAD | CAC | CAF | H11 | 60.0° | 180.0° |
| CAD | CAC | CAF | H12 | 60.0° | 60.0° |
| CAD | CAC | CAB | H13 | 166.0° | 65.0° |
| CAD | CAC | CAB | H14 | 47.9° | 55.0° |
| SAA | CAB | CAC | H13 | 120.9° | 119.9° |
| SAA | CAB | CAC | H14 | 120.9° | 120.1° |
| SAA | CAB | CAC | CAF | 50.9° | 64.9° |
| SAA | CAB | CAC | H9 | 169.5° | 55.0° |
| SAA | CAB | H13 | H14 | 117.1° | 120.0° |
| CAB | CAC | CAF | H9 | 118.7° | 119.9° |
| CAB | CAC | CAF | H10 | 54.6° | 60.1° |
| CAB | CAC | CAF | H11 | 174.6° | 60.0° |
| CAB | CAC | CAF | H12 | 65.4° | 180.0° |
| CAC | CAB | H13 | H14 | 117.1° | 120.0° |
| CAC | CAB | SAA | H15 | 180.0° | 180.0° |
| CAC | CAF | H10 | H11 | 120.0° | 120.0° |
| CAC | CAF | H10 | H12 | 120.0° | 119.9° |
| CAC | CAF | H11 | H12 | 120.0° | 120.0° |
| CAF | CAC | CAB | H13 | 70.1° | 55.0° |
| CAF | CAC | CAB | H14 | 171.8° | 175.0° |
| H1 | CAJ | CAK | H2 | 0.1° | 0.3° |
| H2 | CAK | CAL | H3 | 0.9° | 0.1° |
| H3 | CAL | CAN | H4 | 0.8° | 0.0° |
| H4 | CAN | CAM | H5 | 0.1° | 0.1° |
| H6 | CAH | NAG | H8 | 45.5° | 120.0° |
| H7 | CAH | NAG | H8 | 164.3° | 119.9° |
| H9 | CAC | CAF | H10 | 64.1° | NaN° |
| H9 | CAC | CAF | H11 | 55.9° | 60.0° |
| H9 | CAC | CAF | H12 | 175.9° | 60.1° |
| H9 | CAC | CAB | H13 | 48.6° | 175.0° |
| H9 | CAC | CAB | H14 | 69.6° | 65.0° |
| H10 | CAF | H11 | H12 | 120.0° | 120.0° |
| H13 | CAB | SAA | H15 | 59.1° | 60.1° |
| H14 | CAB | SAA | H15 | 59.1° | 60.0° |
