NMI
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAD | CAF | doub | 1.37Å | 1.40Å | Aromatic |
| CAD | CAE | sing | 1.39Å | 1.40Å | Aromatic |
| CAF | CAL | sing | 1.40Å | 1.40Å | Aromatic |
| CAE | CAG | doub | 1.38Å | 1.40Å | Aromatic |
| CAL | CAM | doub | 1.41Å | 1.40Å | Aromatic |
| CAL | CAK | sing | 1.47Å | 1.40Å | Aromatic |
| CAG | CAM | sing | 1.39Å | 1.41Å | Aromatic |
| CAI | CAJ | sing | 1.53Å | 1.54Å | |
| CAI | CAC | sing | 1.51Å | 1.55Å | |
| CAJ | CAK | sing | 1.51Å | 1.52Å | |
| CAM | NAN | sing | 1.38Å | 1.35Å | Aromatic |
| CAK | CAH | doub | 1.34Å | 1.35Å | Aromatic |
| OAB | CAC | doub | 1.21Å | 1.23Å | |
| NAN | CAH | sing | 1.37Å | 1.34Å | Aromatic |
| NAN | CAA | sing | 1.47Å | 1.51Å | |
| CAC | O1 | sing | 1.34Å | 1.59Å | |
| 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 | |
| CAG | H5 | sing | 1.08Å | 1.08Å | |
| CAE | H6 | sing | 1.08Å | 1.08Å | |
| CAD | H7 | sing | 1.08Å | 1.08Å | |
| CAF | H8 | sing | 1.08Å | 1.08Å | |
| CAJ | H9 | sing | 1.09Å | 1.10Å | |
| CAJ | H10 | sing | 1.09Å | 1.10Å | |
| CAI | H11 | sing | 1.09Å | 1.10Å | |
| CAI | H12 | sing | 1.09Å | 1.10Å | |
| O1 | H13 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAF | CAD | CAE | 121.6° | 120.6° |
| CAD | CAF | CAL | 118.3° | 119.7° |
| CAF | CAD | H7 | 119.2° | 119.8° |
| CAD | CAF | H8 | 120.9° | 120.1° |
| CAD | CAE | CAG | 119.6° | 120.6° |
| CAD | CAE | H6 | 120.2° | 119.6° |
| CAE | CAD | H7 | 119.2° | 119.7° |
| CAF | CAL | CAM | 121.0° | 120.0° |
| CAF | CAL | CAK | 133.3° | 134.0° |
| CAL | CAF | H8 | 120.8° | 120.1° |
| CAE | CAG | CAM | 119.3° | 119.8° |
| CAE | CAG | H5 | 120.4° | 120.0° |
| CAG | CAE | H6 | 120.2° | 119.7° |
| CAM | CAL | CAK | 105.7° | 106.1° |
| CAL | CAM | CAG | 120.2° | 119.3° |
| CAL | CAM | NAN | 106.8° | 107.2° |
| CAL | CAK | CAJ | 123.6° | 126.5° |
| CAL | CAK | CAH | 109.0° | 106.9° |
| CAG | CAM | NAN | 133.1° | 133.5° |
| CAM | CAG | H5 | 120.4° | 120.1° |
| CAJ | CAI | CAC | 110.5° | 109.4° |
| CAI | CAJ | CAK | 108.4° | 109.5° |
| CAI | CAJ | H9 | 109.8° | 109.5° |
| CAI | CAJ | H10 | 109.8° | 109.5° |
| CAJ | CAI | H11 | 109.2° | 109.5° |
| CAJ | CAI | H12 | 109.2° | 109.4° |
| CAI | CAC | OAB | 126.9° | 120.0° |
| CAI | CAC | O1 | 100.2° | 120.0° |
| CAC | CAI | H11 | 109.2° | 109.5° |
| CAC | CAI | H12 | 109.2° | 109.5° |
| CAJ | CAK | CAH | 127.4° | 126.6° |
| CAK | CAJ | H9 | 109.7° | 109.5° |
| CAK | CAJ | H10 | 109.7° | 109.5° |
| CAM | NAN | CAH | 111.4° | 109.8° |
| CAM | NAN | CAA | 122.6° | 125.1° |
| CAK | CAH | NAN | 107.1° | 110.0° |
| CAK | CAH | H4 | 126.5° | 125.0° |
| OAB | CAC | O1 | 128.2° | 120.0° |
| CAH | NAN | CAA | 126.0° | 125.1° |
| NAN | CAH | H4 | 126.4° | 125.0° |
| NAN | CAA | H1 | 109.5° | 109.5° |
| NAN | CAA | H2 | 109.5° | 109.4° |
| NAN | CAA | H3 | 109.5° | 109.4° |
| CAC | O1 | H13 | 109.5° | 116.9° |
| H1 | CAA | H2 | 109.5° | 109.5° |
| H1 | CAA | H3 | 109.4° | 109.5° |
| H2 | CAA | H3 | 109.5° | 109.5° |
| H9 | CAJ | H10 | 109.5° | 109.5° |
| H11 | CAI | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAF | CAD | CAE | H7 | 180.0° | 179.9° |
| CAD | CAF | CAL | H8 | 180.0° | 179.9° |
| CAF | CAD | CAE | CAG | 1.8° | 0.1° |
| CAD | CAF | CAL | CAM | 1.8° | 0.1° |
| CAD | CAF | CAL | CAK | 179.6° | 179.8° |
| CAF | CAD | CAE | H6 | 178.2° | 179.9° |
| CAE | CAD | CAF | CAL | 2.3° | 0.1° |
| CAD | CAE | CAG | H6 | 180.0° | 180.0° |
| CAD | CAE | CAG | CAM | 0.6° | 0.0° |
| CAD | CAE | CAG | H5 | 179.4° | 179.9° |
| CAE | CAD | CAF | H8 | 177.7° | 180.0° |
| CAF | CAL | CAM | CAK | 178.9° | 179.8° |
| CAF | CAL | CAM | CAG | 0.7° | 0.0° |
| CAF | CAL | CAK | CAJ | 1.9° | 0.0° |
| CAF | CAL | CAM | NAN | 179.3° | 180.0° |
| CAF | CAL | CAK | CAH | 178.8° | 179.9° |
| CAL | CAF | CAD | H7 | 177.6° | 180.0° |
| CAE | CAG | CAM | CAL | 0.1° | 0.0° |
| CAE | CAG | CAM | H5 | 180.0° | 179.8° |
| CAE | CAG | CAM | NAN | 179.9° | 179.9° |
| CAG | CAE | CAD | H7 | 178.2° | 179.9° |
| CAL | CAM | CAG | NAN | 180.0° | 180.0° |
| CAM | CAL | CAK | CAJ | 179.4° | 179.7° |
| CAM | CAL | CAK | CAH | 0.1° | 0.4° |
| CAL | CAM | NAN | CAH | 0.5° | 0.0° |
| CAL | CAM | NAN | CAA | 179.9° | 179.8° |
| CAL | CAM | CAG | H5 | 179.9° | 179.9° |
| CAM | CAL | CAF | H8 | 178.2° | 180.0° |
| CAK | CAL | CAM | CAG | 179.6° | 179.8° |
| CAL | CAK | CAJ | CAI | 78.1° | 85.0° |
| CAL | CAK | CAJ | CAH | 179.2° | 179.9° |
| CAK | CAL | CAM | NAN | 0.3° | 0.2° |
| CAL | CAK | CAH | NAN | 0.2° | 0.4° |
| CAL | CAK | CAH | H4 | 179.8° | 179.7° |
| CAK | CAL | CAF | H8 | 0.4° | 0.3° |
| CAL | CAK | CAJ | H9 | 162.1° | 155.0° |
| CAL | CAK | CAJ | H10 | 41.7° | 35.0° |
| CAG | CAM | NAN | CAH | 179.4° | 180.0° |
| CAG | CAM | NAN | CAA | 0.1° | 0.2° |
| CAM | CAG | CAE | H6 | 179.3° | 180.0° |
| CAJ | CAI | CAC | H11 | 120.2° | 120.0° |
| CAJ | CAI | CAC | H12 | 120.2° | 120.0° |
| CAI | CAJ | CAK | H9 | 119.8° | 120.0° |
| CAI | CAJ | CAK | H10 | 119.8° | 120.0° |
| CAI | CAJ | CAK | CAH | 101.1° | 95.1° |
| CAJ | CAI | CAC | OAB | 123.5° | 0.0° |
| CAJ | CAI | CAC | O1 | 79.5° | 180.0° |
| CAI | CAJ | H9 | H10 | 120.5° | 120.0° |
| CAJ | CAI | H11 | H12 | 119.5° | 120.0° |
| CAC | CAI | CAJ | CAK | 51.7° | 180.0° |
| CAI | CAC | OAB | O1 | 150.7° | 180.0° |
| CAC | CAI | CAJ | H9 | 68.2° | 60.0° |
| CAC | CAI | CAJ | H10 | 171.5° | 60.0° |
| CAC | CAI | H11 | H12 | 119.5° | 120.0° |
| CAI | CAC | O1 | H13 | 156.6° | 180.0° |
| CAJ | CAK | CAH | NAN | 179.0° | 179.7° |
| CAJ | CAK | CAH | H4 | 1.0° | 0.3° |
| CAK | CAJ | H9 | H10 | 120.5° | 120.0° |
| CAK | CAJ | CAI | H11 | 68.5° | 60.0° |
| CAK | CAJ | CAI | H12 | 171.8° | 60.0° |
| CAM | NAN | CAH | CAK | 0.5° | 0.2° |
| CAM | NAN | CAH | CAA | 179.4° | 179.8° |
| CAM | NAN | CAA | H1 | 180.0° | 90.3° |
| CAM | NAN | CAA | H2 | 60.0° | 29.8° |
| CAM | NAN | CAA | H3 | 60.0° | 149.7° |
| CAM | NAN | CAH | H4 | 179.5° | 179.8° |
| NAN | CAM | CAG | H5 | 0.1° | 0.1° |
| CAK | CAH | NAN | H4 | 180.0° | 180.0° |
| CAK | CAH | NAN | CAA | 179.8° | 180.0° |
| CAH | CAK | CAJ | H9 | 18.8° | 24.9° |
| CAH | CAK | CAJ | H10 | 139.1° | 144.9° |
| OAB | CAC | CAI | H11 | 3.3° | 120.0° |
| OAB | CAC | CAI | H12 | 116.4° | 120.0° |
| OAB | CAC | O1 | H13 | 0.0° | 0.0° |
| CAH | NAN | CAA | H1 | 0.7° | 90.0° |
| CAH | NAN | CAA | H2 | 119.3° | 150.0° |
| CAH | NAN | CAA | H3 | 120.7° | 30.0° |
| NAN | CAA | H1 | H2 | 120.0° | 120.0° |
| NAN | CAA | H1 | H3 | 120.0° | 119.9° |
| NAN | CAA | H2 | H3 | 120.0° | 119.9° |
| CAA | NAN | CAH | H4 | 0.2° | 0.0° |
| O1 | CAC | CAI | H11 | 160.3° | 60.0° |
| O1 | CAC | CAI | H12 | 40.6° | 60.0° |
| H1 | CAA | H2 | H3 | 120.0° | 120.1° |
| H5 | CAG | CAE | H6 | 0.7° | 0.2° |
| H6 | CAE | CAD | H7 | 1.8° | 0.1° |
| H7 | CAD | CAF | H8 | 2.4° | 0.1° |
| H9 | CAJ | CAI | H11 | 171.7° | 180.0° |
| H9 | CAJ | CAI | H12 | 52.0° | 60.0° |
| H10 | CAJ | CAI | H11 | 51.3° | 60.0° |
| H10 | CAJ | CAI | H12 | 68.4° | 180.0° |
