68N
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CAB | CAC | doub | 1.38Å | 1.38Å | Aromatic |
| CAB | CAD | sing | 1.38Å | 1.39Å | Aromatic |
| CAC | CAE | sing | 1.38Å | 1.41Å | Aromatic |
| CAD | CAJ | doub | 1.39Å | 1.40Å | Aromatic |
| CAE | CAK | doub | 1.39Å | 1.41Å | Aromatic |
| CAJ | CAK | sing | 1.38Å | 1.41Å | Aromatic |
| CAJ | CAH | sing | 1.51Å | 1.41Å | |
| CAK | CAL | sing | 1.51Å | 1.42Å | |
| OAA | CAF | sing | 1.43Å | 1.43Å | |
| CAF | CAL | sing | 1.53Å | 1.54Å | |
| CAH | CAG | sing | 1.53Å | 1.51Å | |
| CAL | NAI | sing | 1.46Å | 1.49Å | |
| CAG | NAI | sing | 1.47Å | 1.47Å | |
| CAD | H1 | sing | 1.08Å | 1.08Å | |
| CAB | H2 | sing | 1.08Å | 1.08Å | |
| CAC | H3 | sing | 1.08Å | 1.08Å | |
| CAE | H4 | sing | 1.08Å | 1.08Å | |
| CAH | H5 | sing | 1.09Å | 1.10Å | |
| CAH | H6 | sing | 1.09Å | 1.10Å | |
| CAG | H7 | sing | 1.09Å | 1.10Å | |
| CAG | H8 | sing | 1.09Å | 1.10Å | |
| NAI | H9 | sing | 1.01Å | 1.00Å | |
| CAL | H11 | sing | 1.09Å | 1.10Å | |
| CAF | H12 | sing | 1.09Å | 1.10Å | |
| CAF | H13 | sing | 1.09Å | 1.10Å | |
| OAA | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CAC | CAB | CAD | 120.0° | 119.8° |
| CAB | CAC | CAE | 119.0° | 119.9° |
| CAC | CAB | H2 | 120.0° | 120.1° |
| CAB | CAC | H3 | 120.5° | 120.1° |
| CAB | CAD | CAJ | 121.1° | 120.3° |
| CAB | CAD | H1 | 119.4° | 119.8° |
| CAD | CAB | H2 | 120.0° | 120.1° |
| CAC | CAE | CAK | 122.5° | 120.4° |
| CAE | CAC | H3 | 120.5° | 120.1° |
| CAC | CAE | H4 | 118.7° | 119.8° |
| CAD | CAJ | CAK | 120.7° | 119.9° |
| CAD | CAJ | CAH | 116.0° | 118.5° |
| CAJ | CAD | H1 | 119.4° | 119.9° |
| CAE | CAK | CAJ | 116.6° | 119.7° |
| CAE | CAK | CAL | 121.4° | 118.4° |
| CAK | CAE | H4 | 118.8° | 119.8° |
| CAK | CAJ | CAH | 123.3° | 121.6° |
| CAJ | CAK | CAL | 122.1° | 121.9° |
| CAJ | CAH | CAG | 110.6° | 110.0° |
| CAJ | CAH | H5 | 109.2° | 109.4° |
| CAJ | CAH | H6 | 109.2° | 109.4° |
| CAK | CAL | CAF | 109.9° | 109.3° |
| CAK | CAL | NAI | 112.0° | 110.5° |
| CAK | CAL | H11 | 108.6° | 109.3° |
| OAA | CAF | CAL | 111.2° | 109.5° |
| OAA | CAF | H12 | 109.1° | 109.5° |
| OAA | CAF | H13 | 109.0° | 109.4° |
| CAF | OAA | H14 | 109.5° | 114.0° |
| CAF | CAL | NAI | 111.4° | 109.3° |
| CAF | CAL | H11 | 107.0° | 109.1° |
| CAL | CAF | H12 | 109.1° | 109.5° |
| CAL | CAF | H13 | 109.0° | 109.5° |
| CAH | CAG | NAI | 110.4° | 108.5° |
| CAG | CAH | H5 | 109.2° | 109.4° |
| CAG | CAH | H6 | 109.2° | 109.4° |
| CAH | CAG | H7 | 109.2° | 109.6° |
| CAH | CAG | H8 | 109.2° | 109.6° |
| CAL | NAI | CAG | 111.5° | 110.5° |
| CAL | NAI | H9 | 109.0° | 111.0° |
| NAI | CAL | H11 | 107.7° | 109.3° |
| NAI | CAG | H7 | 109.3° | 109.7° |
| NAI | CAG | H8 | 109.2° | 109.6° |
| CAG | NAI | H9 | 109.0° | 111.0° |
| H5 | CAH | H6 | 109.5° | 109.2° |
| H7 | CAG | H8 | 109.5° | 109.8° |
| H12 | CAF | H13 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CAC | CAB | CAD | H2 | 180.0° | 179.9° |
| CAB | CAC | CAE | H3 | 180.0° | 179.9° |
| CAC | CAB | CAD | CAJ | 0.3° | 0.1° |
| CAB | CAC | CAE | CAK | 0.1° | 0.0° |
| CAC | CAB | CAD | H1 | 179.7° | 179.8° |
| CAB | CAC | CAE | H4 | 179.8° | 179.9° |
| CAD | CAB | CAC | CAE | 0.2° | 0.0° |
| CAB | CAD | CAJ | H1 | 180.0° | 179.7° |
| CAB | CAD | CAJ | CAK | 0.0° | 0.3° |
| CAB | CAD | CAJ | CAH | 179.6° | 179.2° |
| CAD | CAB | CAC | H3 | 179.8° | 179.9° |
| CAC | CAE | CAK | H4 | 180.0° | 179.9° |
| CAC | CAE | CAK | CAJ | 0.4° | 0.2° |
| CAC | CAE | CAK | CAL | 179.7° | 179.8° |
| CAE | CAC | CAB | H2 | 179.8° | 179.9° |
| CAD | CAJ | CAK | CAE | 0.4° | 0.3° |
| CAD | CAJ | CAK | CAH | 179.5° | 179.5° |
| CAD | CAJ | CAK | CAL | 179.7° | 179.7° |
| CAD | CAJ | CAH | CAG | 162.9° | 163.3° |
| CAJ | CAD | CAB | H2 | 179.7° | 180.0° |
| CAD | CAJ | CAH | H5 | 42.8° | 76.5° |
| CAD | CAJ | CAH | H6 | 76.9° | 43.1° |
| CAE | CAK | CAJ | CAL | 179.3° | 180.0° |
| CAE | CAK | CAJ | CAH | 179.9° | 179.2° |
| CAE | CAK | CAL | CAF | 69.2° | 42.1° |
| CAE | CAK | CAL | NAI | 166.4° | 162.4° |
| CAK | CAE | CAC | H3 | 179.9° | 180.0° |
| CAE | CAK | CAL | H11 | 47.6° | 77.3° |
| CAJ | CAK | CAL | CAF | 110.1° | 138.0° |
| CAK | CAJ | CAH | CAG | 17.5° | 17.2° |
| CAJ | CAK | CAL | NAI | 14.3° | 17.7° |
| CAK | CAJ | CAD | H1 | 180.0° | 179.9° |
| CAJ | CAK | CAE | H4 | 179.6° | 179.9° |
| CAK | CAJ | CAH | H5 | 137.7° | 103.0° |
| CAK | CAJ | CAH | H6 | 102.7° | 137.4° |
| CAJ | CAK | CAL | H11 | 133.1° | 102.6° |
| CAH | CAJ | CAK | CAL | 0.8° | 0.9° |
| CAJ | CAH | CAG | H5 | 120.1° | 120.2° |
| CAJ | CAH | CAG | H6 | 120.2° | 120.2° |
| CAJ | CAH | CAG | NAI | 48.1° | 50.4° |
| CAH | CAJ | CAD | H1 | 0.4° | 0.4° |
| CAJ | CAH | H5 | H6 | 119.5° | 119.7° |
| CAJ | CAH | CAG | H7 | 72.1° | 170.1° |
| CAJ | CAH | CAG | H8 | 168.2° | 69.3° |
| CAK | CAL | CAF | OAA | 85.4° | 175.0° |
| CAK | CAL | CAF | NAI | 124.8° | 121.0° |
| CAK | CAL | CAF | H11 | 117.8° | 119.5° |
| CAK | CAL | NAI | H11 | 119.4° | 120.3° |
| CAK | CAL | NAI | CAG | 45.6° | 52.4° |
| CAL | CAK | CAE | H4 | 0.2° | 0.1° |
| CAK | CAL | NAI | H9 | 74.7° | 176.0° |
| CAK | CAL | CAF | H12 | 154.3° | 55.0° |
| CAK | CAL | CAF | H13 | 34.9° | 65.0° |
| OAA | CAF | CAL | H12 | 120.3° | 120.0° |
| OAA | CAF | CAL | H13 | 120.3° | 120.0° |
| OAA | CAF | CAL | NAI | 149.8° | 63.9° |
| OAA | CAF | CAL | H11 | 32.4° | 55.6° |
| OAA | CAF | H12 | H13 | 119.2° | 119.9° |
| CAF | CAL | NAI | H11 | 117.1° | 119.4° |
| CAF | CAL | NAI | CAG | 78.0° | 172.7° |
| CAF | CAL | NAI | H9 | 161.7° | 63.7° |
| CAL | CAF | H12 | H13 | 119.2° | 120.1° |
| CAL | CAF | OAA | H14 | 180.0° | 180.0° |
| CAH | CAG | NAI | CAL | 64.0° | 71.1° |
| CAH | CAG | NAI | H7 | 120.1° | 119.7° |
| CAH | CAG | NAI | H8 | 120.1° | 119.6° |
| CAG | CAH | H5 | H6 | 119.5° | 119.7° |
| CAH | CAG | H7 | H8 | 119.5° | 120.5° |
| CAH | CAG | NAI | H9 | 56.3° | 165.4° |
| CAL | NAI | CAG | H9 | 120.3° | 123.6° |
| CAL | NAI | CAG | H7 | 56.1° | 169.2° |
| CAL | NAI | CAG | H8 | 175.8° | 48.6° |
| NAI | CAL | CAF | H12 | 29.5° | 176.1° |
| NAI | CAL | CAF | H13 | 89.9° | 56.0° |
| NAI | CAG | CAH | H5 | 168.2° | 69.9° |
| NAI | CAG | CAH | H6 | 72.1° | 170.5° |
| NAI | CAG | H7 | H8 | 119.6° | 120.5° |
| CAG | NAI | CAL | H11 | 165.0° | 67.9° |
| H1 | CAD | CAB | H2 | 0.3° | 0.3° |
| H2 | CAB | CAC | H3 | 0.2° | 0.2° |
| H3 | CAC | CAE | H4 | 0.1° | 0.1° |
| H5 | CAH | CAG | H7 | 48.1° | 49.9° |
| H5 | CAH | CAG | H8 | 71.6° | 170.5° |
| H6 | CAH | CAG | H7 | 167.7° | 69.7° |
| H6 | CAH | CAG | H8 | 48.0° | 50.9° |
| H7 | CAG | NAI | H9 | 176.4° | 45.7° |
| H8 | CAG | NAI | H9 | 63.9° | 75.0° |
| H9 | NAI | CAL | H11 | 44.7° | 55.7° |
| H11 | CAL | CAF | H12 | 87.9° | 64.4° |
| H11 | CAL | CAF | H13 | 152.6° | 175.5° |
| H12 | CAF | OAA | H14 | 59.7° | 60.0° |
| H13 | CAF | OAA | H14 | 59.7° | 60.0° |
