A1ESU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAA | doub | 1.38Å | 1.39Å | Aromatic |
| CAB | CAC | sing | 1.38Å | 1.39Å | Aromatic |
| CAA | CAF | sing | 1.39Å | 1.39Å | Aromatic |
| CAC | CAD | doub | 1.38Å | 1.39Å | Aromatic |
| CAF | CAG | sing | 1.48Å | 1.51Å | |
| CAF | CAE | doub | 1.41Å | 1.40Å | Aromatic |
| OAI | CAG | doub | 1.21Å | 1.26Å | |
| CAD | CAE | sing | 1.39Å | 1.39Å | Aromatic |
| CAG | OAH | sing | 1.35Å | 1.26Å | |
| CAE | CAJ | sing | 1.48Å | 1.53Å | |
| CAJ | OAL | sing | 1.35Å | 1.41Å | |
| CAJ | OAK | doub | 1.21Å | 1.22Å | |
| OAL | CAM | sing | 1.45Å | 1.42Å | |
| CAM | CAN | sing | 1.53Å | 1.51Å | |
| CAN | CAO | sing | 1.53Å | 1.52Å | |
| CAO | CAP | sing | 1.53Å | 1.52Å | |
| OAH | H1 | sing | 0.97Å | 0.95Å | |
| CAA | H2 | sing | 1.08Å | 1.08Å | |
| CAB | H3 | sing | 1.08Å | 1.08Å | |
| CAC | H4 | sing | 1.08Å | 1.08Å | |
| CAD | H5 | sing | 1.08Å | 1.08Å | |
| CAM | H6 | sing | 1.09Å | 1.10Å | |
| CAM | H7 | sing | 1.09Å | 1.10Å | |
| CAN | H8 | sing | 1.09Å | 1.10Å | |
| CAN | H9 | sing | 1.09Å | 1.10Å | |
| CAO | H10 | sing | 1.09Å | 1.10Å | |
| CAO | H11 | sing | 1.09Å | 1.10Å | |
| CAP | H12 | sing | 1.09Å | 1.10Å | |
| CAP | H13 | sing | 1.09Å | 1.10Å | |
| CAP | H14 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAB | CAC | 119.5° | 120.4° |
| CAB | CAA | CAF | 120.5° | 120.0° |
| CAB | CAA | H2 | 119.8° | 120.0° |
| CAA | CAB | H3 | 120.2° | 119.8° |
| CAB | CAC | CAD | 119.9° | 120.4° |
| CAC | CAB | H3 | 120.3° | 119.8° |
| CAB | CAC | H4 | 120.0° | 119.8° |
| CAA | CAF | CAG | 117.7° | 120.2° |
| CAA | CAF | CAE | 120.3° | 119.5° |
| CAF | CAA | H2 | 119.7° | 120.0° |
| CAC | CAD | CAE | 121.3° | 120.0° |
| CAD | CAC | H4 | 120.0° | 119.8° |
| CAC | CAD | H5 | 119.3° | 120.0° |
| CAG | CAF | CAE | 122.0° | 120.3° |
| CAF | CAG | OAI | 119.5° | 120.0° |
| CAF | CAG | OAH | 121.2° | 120.0° |
| CAF | CAE | CAD | 118.4° | 119.6° |
| CAF | CAE | CAJ | 122.9° | 120.2° |
| OAI | CAG | OAH | 119.2° | 120.0° |
| CAD | CAE | CAJ | 118.7° | 120.2° |
| CAE | CAD | H5 | 119.4° | 120.0° |
| CAG | OAH | H1 | 109.5° | 116.9° |
| CAE | CAJ | OAL | 124.8° | 120.0° |
| CAE | CAJ | OAK | 118.9° | 120.0° |
| OAL | CAJ | OAK | 116.3° | 120.0° |
| CAJ | OAL | CAM | 112.7° | 117.0° |
| OAL | CAM | CAN | 110.6° | 109.5° |
| OAL | CAM | H6 | 109.2° | 109.5° |
| OAL | CAM | H7 | 109.2° | 109.5° |
| CAM | CAN | CAO | 112.1° | 109.4° |
| CAN | CAM | H6 | 109.2° | 109.5° |
| CAN | CAM | H7 | 109.2° | 109.5° |
| CAM | CAN | H8 | 108.8° | 109.5° |
| CAM | CAN | H9 | 108.8° | 109.4° |
| CAN | CAO | CAP | 112.8° | 109.4° |
| CAO | CAN | H8 | 108.8° | 109.4° |
| CAO | CAN | H9 | 108.8° | 109.5° |
| CAN | CAO | H10 | 108.7° | 109.5° |
| CAN | CAO | H11 | 108.6° | 109.5° |
| CAP | CAO | H10 | 108.6° | 109.4° |
| CAP | CAO | H11 | 108.6° | 109.5° |
| CAO | CAP | H12 | 109.5° | 109.5° |
| CAO | CAP | H13 | 109.5° | 109.4° |
| CAO | CAP | H14 | 109.5° | 109.5° |
| H6 | CAM | H7 | 109.5° | 109.5° |
| H8 | CAN | H9 | 109.5° | 109.5° |
| H10 | CAO | H11 | 109.5° | 109.5° |
| H12 | CAP | H13 | 109.5° | 109.5° |
| H12 | CAP | H14 | 109.5° | 109.4° |
| H13 | CAP | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAB | CAC | H3 | 180.0° | 179.9° |
| CAB | CAA | CAF | H2 | 180.0° | 180.0° |
| CAA | CAB | CAC | CAD | 0.3° | 0.1° |
| CAB | CAA | CAF | CAG | 179.8° | 180.0° |
| CAB | CAA | CAF | CAE | 0.8° | 0.3° |
| CAA | CAB | CAC | H4 | 179.7° | 180.0° |
| CAC | CAB | CAA | CAF | 0.3° | 0.1° |
| CAB | CAC | CAD | H4 | 180.0° | 179.9° |
| CAB | CAC | CAD | CAE | 0.4° | 0.3° |
| CAC | CAB | CAA | H2 | 179.7° | 179.9° |
| CAB | CAC | CAD | H5 | 179.6° | 180.0° |
| CAA | CAF | CAG | CAE | 179.4° | 179.7° |
| CAA | CAF | CAG | OAI | 45.1° | 125.6° |
| CAA | CAF | CAE | CAD | 0.6° | 0.6° |
| CAA | CAF | CAG | OAH | 134.1° | 54.5° |
| CAA | CAF | CAE | CAJ | 179.0° | 179.7° |
| CAF | CAA | CAB | H3 | 179.7° | 180.0° |
| CAC | CAD | CAE | CAF | 0.0° | 0.6° |
| CAC | CAD | CAE | H5 | 180.0° | 179.7° |
| CAC | CAD | CAE | CAJ | 178.5° | 179.7° |
| CAD | CAC | CAB | H3 | 179.7° | 180.0° |
| CAF | CAG | OAI | OAH | 179.2° | 179.9° |
| CAG | CAF | CAE | CAD | 180.0° | 179.7° |
| CAG | CAF | CAE | CAJ | 1.6° | 0.0° |
| CAF | CAG | OAH | H1 | 179.2° | 179.9° |
| CAG | CAF | CAA | H2 | 0.2° | 0.0° |
| CAE | CAF | CAG | OAI | 135.5° | 54.7° |
| CAF | CAE | CAD | CAJ | 178.5° | 179.6° |
| CAE | CAF | CAG | OAH | 45.3° | 125.2° |
| CAF | CAE | CAJ | OAL | 58.5° | 173.5° |
| CAF | CAE | CAJ | OAK | 121.0° | 6.5° |
| CAE | CAF | CAA | H2 | 179.2° | 179.7° |
| CAF | CAE | CAD | H5 | 179.9° | 179.7° |
| OAI | CAG | OAH | H1 | 0.0° | 0.0° |
| CAD | CAE | CAJ | OAL | 123.1° | 6.1° |
| CAD | CAE | CAJ | OAK | 57.4° | 173.8° |
| CAE | CAD | CAC | H4 | 179.6° | 179.7° |
| CAE | CAJ | OAL | OAK | 179.5° | 179.9° |
| CAE | CAJ | OAL | CAM | 174.6° | 179.9° |
| CAJ | CAE | CAD | H5 | 1.5° | 0.0° |
| CAJ | OAL | CAM | CAN | 145.3° | 180.0° |
| CAJ | OAL | CAM | H6 | 25.1° | 60.0° |
| CAJ | OAL | CAM | H7 | 94.6° | 60.0° |
| OAK | CAJ | OAL | CAM | 5.0° | 0.0° |
| OAL | CAM | CAN | H6 | 120.2° | 120.0° |
| OAL | CAM | CAN | H7 | 120.2° | 120.0° |
| OAL | CAM | CAN | CAO | 134.3° | 180.0° |
| OAL | CAM | H6 | H7 | 119.5° | 120.0° |
| OAL | CAM | CAN | H8 | 13.9° | 60.0° |
| OAL | CAM | CAN | H9 | 105.4° | 60.1° |
| CAM | CAN | CAO | H8 | 120.4° | 120.0° |
| CAM | CAN | CAO | H9 | 120.4° | 120.0° |
| CAM | CAN | CAO | CAP | 161.4° | 180.0° |
| CAN | CAM | H6 | H7 | 119.5° | 120.0° |
| CAM | CAN | H8 | H9 | 118.8° | 120.0° |
| CAM | CAN | CAO | H10 | 40.9° | 60.0° |
| CAM | CAN | CAO | H11 | 78.1° | 60.0° |
| CAN | CAO | CAP | H10 | 120.5° | 120.0° |
| CAN | CAO | CAP | H11 | 120.5° | 120.0° |
| CAO | CAN | CAM | H6 | 105.6° | 60.0° |
| CAO | CAN | CAM | H7 | 14.1° | 60.0° |
| CAO | CAN | H8 | H9 | 118.8° | 120.0° |
| CAN | CAO | H10 | H11 | 118.5° | 120.1° |
| CAN | CAO | CAP | H12 | 180.0° | 60.0° |
| CAN | CAO | CAP | H13 | 60.0° | 60.0° |
| CAN | CAO | CAP | H14 | 60.0° | 180.0° |
| CAP | CAO | CAN | H8 | 78.2° | 60.0° |
| CAP | CAO | CAN | H9 | 41.0° | 60.0° |
| CAP | CAO | H10 | H11 | 118.5° | 120.0° |
| CAO | CAP | H12 | H13 | 120.0° | 120.0° |
| CAO | CAP | H12 | H14 | 120.0° | 120.0° |
| CAO | CAP | H13 | H14 | 120.0° | 120.0° |
| H2 | CAA | CAB | H3 | 0.3° | 0.0° |
| H3 | CAB | CAC | H4 | 0.3° | 0.0° |
| H4 | CAC | CAD | H5 | 0.4° | 0.0° |
| H6 | CAM | CAN | H8 | 134.0° | 180.0° |
| H6 | CAM | CAN | H9 | 14.8° | 60.0° |
| H7 | CAM | CAN | H8 | 106.3° | 60.0° |
| H7 | CAM | CAN | H9 | 134.5° | 180.0° |
| H8 | CAN | CAO | H10 | 161.3° | 180.0° |
| H8 | CAN | CAO | H11 | 42.3° | 60.0° |
| H9 | CAN | CAO | H10 | 79.5° | 59.9° |
| H9 | CAN | CAO | H11 | 161.5° | 180.0° |
| H10 | CAO | CAP | H12 | 59.5° | 179.9° |
| H10 | CAO | CAP | H13 | 179.5° | 60.0° |
| H10 | CAO | CAP | H14 | 60.5° | 60.0° |
| H11 | CAO | CAP | H12 | 59.5° | 60.0° |
| H11 | CAO | CAP | H13 | 60.5° | 180.0° |
| H11 | CAO | CAP | H14 | 179.5° | 60.0° |
| H12 | CAP | H13 | H14 | 120.0° | 120.0° |
