IJ1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAA | CAM | sing | 1.51Å | 1.53Å | |
| CAF | CAM | doub | 1.38Å | 1.44Å | Aromatic |
| CAF | CAE | sing | 1.38Å | 1.39Å | Aromatic |
| CAM | CAH | sing | 1.38Å | 1.37Å | Aromatic |
| CAE | CAG | doub | 1.38Å | 1.44Å | Aromatic |
| CAH | CAN | doub | 1.38Å | 1.46Å | Aromatic |
| CAG | CAN | sing | 1.38Å | 1.38Å | Aromatic |
| CAN | CAK | sing | 1.51Å | 1.50Å | |
| CAK | NAL | sing | 1.47Å | 1.42Å | |
| NAL | CAI | sing | 1.47Å | 1.48Å | |
| CAI | CAJ | sing | 1.53Å | 1.51Å | |
| CAJ | SAO | sing | 1.81Å | 1.79Å | |
| OAB | SAO | doub | 1.42Å | 1.47Å | |
| SAO | OAD | doub | 1.42Å | 1.51Å | |
| SAO | OAC | sing | 1.52Å | 1.52Å | |
| CAA | H1 | sing | 1.09Å | 1.10Å | |
| CAA | H2 | sing | 1.09Å | 1.10Å | |
| CAA | H3 | sing | 1.09Å | 1.10Å | |
| CAH | H4 | sing | 1.08Å | 1.08Å | |
| CAF | H5 | sing | 1.08Å | 1.08Å | |
| CAE | H6 | sing | 1.08Å | 1.08Å | |
| CAG | H7 | sing | 1.08Å | 1.08Å | |
| CAK | H8 | sing | 1.09Å | 1.10Å | |
| CAK | H9 | sing | 1.09Å | 1.10Å | |
| NAL | H10 | sing | 1.01Å | 1.00Å | |
| CAI | H12 | sing | 1.09Å | 1.10Å | |
| CAI | H13 | sing | 1.09Å | 1.10Å | |
| CAJ | H14 | sing | 1.09Å | 1.10Å | |
| CAJ | H15 | sing | 1.09Å | 1.10Å | |
| OAC | H11 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAA | CAM | CAF | 119.7° | 120.0° |
| CAA | CAM | CAH | 120.1° | 120.0° |
| CAM | CAA | H1 | 109.5° | 109.5° |
| CAM | CAA | H2 | 109.5° | 109.5° |
| CAM | CAA | H3 | 109.4° | 109.5° |
| CAM | CAF | CAE | 120.1° | 120.0° |
| CAF | CAM | CAH | 120.2° | 120.0° |
| CAM | CAF | H5 | 119.9° | 120.0° |
| CAF | CAE | CAG | 120.0° | 120.0° |
| CAE | CAF | H5 | 119.9° | 120.0° |
| CAF | CAE | H6 | 120.0° | 120.0° |
| CAM | CAH | CAN | 119.8° | 120.0° |
| CAM | CAH | H4 | 120.1° | 120.0° |
| CAE | CAG | CAN | 119.8° | 120.0° |
| CAG | CAE | H6 | 120.0° | 120.0° |
| CAE | CAG | H7 | 120.1° | 120.0° |
| CAH | CAN | CAG | 120.2° | 120.0° |
| CAH | CAN | CAK | 119.2° | 120.0° |
| CAN | CAH | H4 | 120.1° | 120.0° |
| CAG | CAN | CAK | 120.6° | 120.0° |
| CAN | CAG | H7 | 120.1° | 120.0° |
| CAN | CAK | NAL | 115.0° | 109.5° |
| CAN | CAK | H8 | 108.1° | 109.5° |
| CAN | CAK | H9 | 108.1° | 109.5° |
| CAK | NAL | CAI | 110.9° | 111.0° |
| NAL | CAK | H8 | 108.1° | 109.4° |
| NAL | CAK | H9 | 108.1° | 109.5° |
| CAK | NAL | H10 | 109.1° | 110.9° |
| NAL | CAI | CAJ | 116.2° | 109.5° |
| CAI | NAL | H10 | 109.1° | 111.0° |
| NAL | CAI | H12 | 107.7° | 109.5° |
| NAL | CAI | H13 | 107.8° | 109.4° |
| CAI | CAJ | SAO | 117.3° | 109.5° |
| CAJ | CAI | H12 | 107.8° | 109.5° |
| CAJ | CAI | H13 | 107.7° | 109.5° |
| CAI | CAJ | H14 | 107.5° | 109.5° |
| CAI | CAJ | H15 | 107.5° | 109.4° |
| CAJ | SAO | OAB | 106.8° | 110.6° |
| CAJ | SAO | OAD | 109.4° | 110.5° |
| CAJ | SAO | OAC | 110.8° | 104.4° |
| SAO | CAJ | H14 | 107.5° | 109.5° |
| SAO | CAJ | H15 | 107.5° | 109.5° |
| OAB | SAO | OAD | 110.6° | 121.1° |
| OAB | SAO | OAC | 110.1° | 104.3° |
| OAD | SAO | OAC | 109.1° | 104.3° |
| SAO | OAC | H11 | 109.5° | 114.0° |
| H1 | CAA | H2 | 109.5° | 109.4° |
| H1 | CAA | H3 | 109.5° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H8 | CAK | H9 | 109.5° | 109.5° |
| H12 | CAI | H13 | 109.5° | 109.5° |
| H14 | CAJ | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAA | CAM | CAF | CAH | 179.8° | 179.6° |
| CAA | CAM | CAF | CAE | 179.4° | 180.0° |
| CAA | CAM | CAH | CAN | 179.9° | 180.0° |
| CAM | CAA | H1 | H2 | 120.0° | 120.0° |
| CAM | CAA | H1 | H3 | 120.0° | 120.0° |
| CAM | CAA | H2 | H3 | 120.0° | 120.1° |
| CAA | CAM | CAH | H4 | 0.1° | 0.1° |
| CAA | CAM | CAF | H5 | 0.6° | 0.0° |
| CAM | CAF | CAE | H5 | 180.0° | 180.0° |
| CAM | CAF | CAE | CAG | 0.4° | 0.1° |
| CAF | CAM | CAH | CAN | 0.0° | 0.4° |
| CAF | CAM | CAA | H1 | 90.1° | 90.3° |
| CAF | CAM | CAA | H2 | 149.9° | 29.6° |
| CAF | CAM | CAA | H3 | 29.9° | 149.7° |
| CAF | CAM | CAH | H4 | 180.0° | 179.7° |
| CAM | CAF | CAE | H6 | 179.6° | 180.0° |
| CAE | CAF | CAM | CAH | 0.4° | 0.4° |
| CAF | CAE | CAG | H6 | 180.0° | 179.9° |
| CAF | CAE | CAG | CAN | 0.2° | 0.3° |
| CAF | CAE | CAG | H7 | 179.8° | 180.0° |
| CAM | CAH | CAN | H4 | 180.0° | 179.9° |
| CAM | CAH | CAN | CAG | 0.6° | 0.0° |
| CAM | CAH | CAN | CAK | 179.4° | 179.9° |
| CAH | CAM | CAA | H1 | 90.1° | 90.1° |
| CAH | CAM | CAA | H2 | 29.9° | 150.0° |
| CAH | CAM | CAA | H3 | 149.9° | 29.9° |
| CAH | CAM | CAF | H5 | 179.6° | 179.6° |
| CAE | CAG | CAN | CAH | 0.7° | 0.3° |
| CAE | CAG | CAN | H7 | 180.0° | 179.7° |
| CAE | CAG | CAN | CAK | 179.4° | 179.8° |
| CAG | CAE | CAF | H5 | 179.6° | 180.0° |
| CAH | CAN | CAG | CAK | 178.8° | 180.0° |
| CAH | CAN | CAK | NAL | 47.0° | 90.0° |
| CAH | CAN | CAG | H7 | 179.3° | 180.0° |
| CAH | CAN | CAK | H8 | 73.8° | 150.0° |
| CAH | CAN | CAK | H9 | 167.8° | 30.0° |
| CAG | CAN | CAK | NAL | 131.8° | 90.0° |
| CAG | CAN | CAH | H4 | 179.4° | 179.9° |
| CAN | CAG | CAE | H6 | 179.8° | 179.6° |
| CAG | CAN | CAK | H8 | 107.4° | 29.9° |
| CAG | CAN | CAK | H9 | 11.0° | 149.9° |
| CAN | CAK | NAL | H8 | 120.8° | 120.0° |
| CAN | CAK | NAL | H9 | 120.8° | 120.0° |
| CAN | CAK | NAL | CAI | 161.3° | 180.0° |
| CAK | CAN | CAH | H4 | 0.6° | 0.0° |
| CAK | CAN | CAG | H7 | 0.6° | 0.1° |
| CAN | CAK | H8 | H9 | 117.5° | 120.0° |
| CAN | CAK | NAL | H10 | 41.1° | 56.1° |
| CAK | NAL | CAI | H10 | 120.2° | 123.9° |
| CAK | NAL | CAI | CAJ | 164.0° | 180.0° |
| NAL | CAK | H8 | H9 | 117.5° | 120.0° |
| CAK | NAL | CAI | H12 | 75.0° | 60.0° |
| CAK | NAL | CAI | H13 | 43.1° | 60.0° |
| NAL | CAI | CAJ | H12 | 121.0° | 120.1° |
| NAL | CAI | CAJ | H13 | 121.0° | 120.0° |
| NAL | CAI | CAJ | SAO | 124.2° | 180.0° |
| CAI | NAL | CAK | H8 | 77.9° | 59.9° |
| CAI | NAL | CAK | H9 | 40.5° | 60.0° |
| NAL | CAI | H12 | H13 | 116.9° | 120.0° |
| NAL | CAI | CAJ | H14 | 114.7° | 59.9° |
| NAL | CAI | CAJ | H15 | 3.1° | 60.0° |
| CAI | CAJ | SAO | H14 | 121.1° | 120.0° |
| CAI | CAJ | SAO | H15 | 121.1° | 120.0° |
| CAI | CAJ | SAO | OAB | 67.4° | 68.4° |
| CAI | CAJ | SAO | OAD | 172.8° | 68.4° |
| CAI | CAJ | SAO | OAC | 52.5° | 180.0° |
| CAJ | CAI | NAL | H10 | 43.8° | 56.1° |
| CAJ | CAI | H12 | H13 | 116.9° | 120.0° |
| CAI | CAJ | H14 | H15 | 116.5° | 119.9° |
| CAJ | SAO | OAB | OAD | 119.0° | 131.6° |
| CAJ | SAO | OAB | OAC | 120.3° | 111.7° |
| CAJ | SAO | OAD | OAC | 121.3° | 111.7° |
| SAO | CAJ | CAI | H12 | 3.2° | 59.9° |
| SAO | CAJ | CAI | H13 | 114.8° | 60.0° |
| SAO | CAJ | H14 | H15 | 116.4° | 120.1° |
| CAJ | SAO | OAC | H11 | 117.9° | 180.0° |
| OAB | SAO | OAD | OAC | 121.2° | 116.7° |
| OAB | SAO | CAJ | H14 | 171.5° | 171.6° |
| OAB | SAO | CAJ | H15 | 53.7° | 51.6° |
| OAB | SAO | OAC | H11 | 0.0° | 63.9° |
| OAD | SAO | CAJ | H14 | 51.7° | 51.6° |
| OAD | SAO | CAJ | H15 | 66.1° | 171.6° |
| OAD | SAO | OAC | H11 | 121.6° | 63.9° |
| OAC | SAO | CAJ | H14 | 68.6° | 60.0° |
| OAC | SAO | CAJ | H15 | 173.6° | 60.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.0° |
| H5 | CAF | CAE | H6 | 0.4° | 0.0° |
| H6 | CAE | CAG | H7 | 0.2° | 0.0° |
| H8 | CAK | NAL | H10 | 161.9° | 176.1° |
| H9 | CAK | NAL | H10 | 79.7° | 64.0° |
| H10 | NAL | CAI | H12 | 164.8° | 176.1° |
| H10 | NAL | CAI | H13 | 77.2° | 63.9° |
| H12 | CAI | CAJ | H14 | 124.3° | NaN° |
| H12 | CAI | CAJ | H15 | 117.9° | 60.1° |
| H13 | CAI | CAJ | H14 | 6.3° | 60.0° |
| H13 | CAI | CAJ | H15 | 124.1° | 180.0° |
