342
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C36 | C31 | doub | 1.39Å | 1.41Å | Aromatic |
| C36 | C35 | sing | 1.38Å | 1.41Å | Aromatic |
| C36 | H36 | sing | 1.08Å | 1.08Å | |
| C35 | O39 | sing | 1.36Å | 1.36Å | |
| C35 | C34 | doub | 1.38Å | 1.41Å | Aromatic |
| O39 | C38 | sing | 1.44Å | 1.44Å | |
| C38 | O37 | sing | 1.44Å | 1.43Å | |
| C38 | H381 | sing | 1.10Å | 1.10Å | |
| C38 | H382 | sing | 1.10Å | 1.10Å | |
| O37 | C34 | sing | 1.36Å | 1.36Å | |
| C34 | C33 | sing | 1.38Å | 1.41Å | Aromatic |
| C33 | C32 | doub | 1.40Å | 1.41Å | Aromatic |
| C33 | H33 | sing | 1.08Å | 1.08Å | |
| C32 | C31 | sing | 1.40Å | 1.41Å | Aromatic |
| C32 | H32 | sing | 1.09Å | 1.08Å | |
| C31 | C27 | sing | 1.50Å | 1.54Å | |
| C27 | N23 | sing | 1.46Å | 1.48Å | |
| C27 | H271 | sing | 1.10Å | 1.10Å | |
| C27 | H272 | sing | 1.10Å | 1.10Å | |
| N23 | C24 | sing | 1.47Å | 1.49Å | |
| N23 | C22 | sing | 1.47Å | 1.49Å | |
| C22 | C21 | sing | 1.53Å | 1.55Å | |
| C22 | H221 | sing | 1.10Å | 1.10Å | |
| C22 | H222 | sing | 1.10Å | 1.10Å | |
| C24 | C25 | sing | 1.53Å | 1.54Å | |
| C24 | H241 | sing | 1.10Å | 1.10Å | |
| C24 | H242 | sing | 1.10Å | 1.10Å | |
| C25 | C26 | sing | 1.53Å | 1.54Å | |
| C25 | H251 | sing | 1.10Å | 1.10Å | |
| C25 | H252 | sing | 1.10Å | 1.10Å | |
| C26 | C21 | sing | 1.53Å | 1.54Å | |
| C26 | H261 | sing | 1.10Å | 1.10Å | |
| C26 | H262 | sing | 1.10Å | 1.10Å | |
| C21 | O17 | sing | 1.43Å | 1.48Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| O17 | C14 | sing | 1.37Å | 1.38Å | |
| C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.40Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.09Å | 1.08Å | |
| C16 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C16 | H16 | sing | 1.09Å | 1.08Å | |
| C13 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | H13 | sing | 1.09Å | 1.08Å | |
| C12 | C11 | sing | 1.39Å | 1.41Å | Aromatic |
| C12 | H12 | sing | 1.09Å | 1.08Å | |
| C11 | N3 | sing | 1.38Å | 1.35Å | Aromatic |
| N3 | C4 | sing | 1.37Å | 1.34Å | Aromatic |
| N3 | C2 | sing | 1.37Å | 1.33Å | Aromatic |
| C4 | C5 | doub | 1.37Å | 1.33Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | NFE | sing | 1.37Å | 1.33Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| NFE | C2 | doub | 1.31Å | 1.32Å | Aromatic |
| C2 | H2 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C31 | C36 | C35 | 120.5° | 117.4° |
| C31 | C36 | H36 | 119.8° | 121.6° |
| C36 | C31 | C32 | 119.6° | 121.2° |
| C36 | C31 | C27 | 120.6° | 119.5° |
| C35 | C36 | H36 | 119.8° | 121.0° |
| C36 | C35 | O39 | 130.9° | 125.9° |
| C36 | C35 | C34 | 119.9° | 121.7° |
| O39 | C35 | C34 | 109.2° | 112.3° |
| C35 | O39 | C38 | 106.4° | 101.0° |
| C35 | C34 | O37 | 109.3° | 112.3° |
| C35 | C34 | C33 | 119.7° | 121.8° |
| O39 | C38 | O37 | 106.8° | 113.3° |
| O39 | C38 | H381 | 110.3° | 108.7° |
| O39 | C38 | H382 | 110.9° | 108.7° |
| O37 | C38 | H381 | 110.4° | 108.6° |
| O37 | C38 | H382 | 110.9° | 108.7° |
| C38 | O37 | C34 | 106.4° | 101.0° |
| H381 | C38 | H382 | 107.5° | 108.7° |
| O37 | C34 | C33 | 131.0° | 125.9° |
| C34 | C33 | C32 | 120.3° | 117.6° |
| C34 | C33 | H33 | 119.8° | 121.5° |
| C32 | C33 | H33 | 119.8° | 120.8° |
| C33 | C32 | C31 | 120.1° | 120.3° |
| C33 | C32 | H32 | 120.0° | 119.3° |
| C31 | C32 | H32 | 120.0° | 120.4° |
| C32 | C31 | C27 | 119.8° | 119.3° |
| C31 | C27 | N23 | 111.8° | 112.0° |
| C31 | C27 | H271 | 108.7° | 110.7° |
| C31 | C27 | H272 | 108.1° | 111.0° |
| N23 | C27 | H271 | 108.7° | 107.9° |
| N23 | C27 | H272 | 108.2° | 107.8° |
| C27 | N23 | C24 | 108.8° | 110.5° |
| C27 | N23 | C22 | 110.4° | 110.5° |
| H271 | C27 | H272 | 111.3° | 107.2° |
| C24 | N23 | C22 | 110.0° | 111.4° |
| N23 | C24 | C25 | 109.8° | 111.1° |
| N23 | C24 | H241 | 109.3° | 110.7° |
| N23 | C24 | H242 | 109.3° | 109.6° |
| N23 | C22 | C21 | 110.0° | 111.8° |
| N23 | C22 | H221 | 109.3° | 108.6° |
| N23 | C22 | H222 | 109.2° | 110.3° |
| C21 | C22 | H221 | 109.3° | 108.7° |
| C21 | C22 | H222 | 109.2° | 109.5° |
| C22 | C21 | C26 | 106.6° | 111.7° |
| C22 | C21 | O17 | 112.0° | 108.8° |
| C22 | C21 | H21 | 109.2° | 109.7° |
| H221 | C22 | H222 | 109.9° | 107.8° |
| C25 | C24 | H241 | 109.4° | 109.8° |
| C25 | C24 | H242 | 109.3° | 108.4° |
| C24 | C25 | C26 | 110.6° | 111.3° |
| C24 | C25 | H251 | 109.1° | 109.7° |
| C24 | C25 | H252 | 108.9° | 109.6° |
| H241 | C24 | H242 | 109.8° | 107.2° |
| C26 | C25 | H251 | 109.1° | 109.6° |
| C26 | C25 | H252 | 108.9° | 109.8° |
| C25 | C26 | C21 | 110.6° | 111.0° |
| C25 | C26 | H261 | 109.1° | 109.1° |
| C25 | C26 | H262 | 108.8° | 109.2° |
| H251 | C25 | H252 | 110.3° | 106.8° |
| C21 | C26 | H261 | 109.1° | 110.3° |
| C21 | C26 | H262 | 108.8° | 109.4° |
| C26 | C21 | O17 | 107.7° | 110.1° |
| C26 | C21 | H21 | 113.3° | 109.6° |
| H261 | C26 | H262 | 110.4° | 107.8° |
| O17 | C21 | H21 | 108.1° | 106.8° |
| C21 | O17 | C14 | 117.0° | 116.6° |
| O17 | C14 | C15 | 118.4° | 119.8° |
| O17 | C14 | C13 | 122.2° | 119.7° |
| C15 | C14 | C13 | 119.4° | 120.5° |
| C14 | C15 | C16 | 120.5° | 119.8° |
| C14 | C15 | H15 | 119.8° | 120.6° |
| C14 | C13 | C12 | 120.2° | 119.7° |
| C14 | C13 | H13 | 119.9° | 120.5° |
| C16 | C15 | H15 | 119.7° | 119.7° |
| C15 | C16 | C11 | 120.4° | 120.0° |
| C15 | C16 | H16 | 119.8° | 119.2° |
| C11 | C16 | H16 | 119.8° | 120.8° |
| C16 | C11 | C12 | 119.1° | 120.0° |
| C16 | C11 | N3 | 120.5° | 120.0° |
| C12 | C13 | H13 | 119.9° | 119.7° |
| C13 | C12 | C11 | 120.5° | 120.0° |
| C13 | C12 | H12 | 119.8° | 119.2° |
| C11 | C12 | H12 | 119.8° | 120.8° |
| C12 | C11 | N3 | 120.4° | 120.0° |
| C11 | N3 | C4 | 126.8° | 126.6° |
| C11 | N3 | C2 | 126.2° | 126.5° |
| C4 | N3 | C2 | 107.0° | 106.9° |
| N3 | C4 | C5 | 108.1° | 105.1° |
| N3 | C4 | H4 | 125.9° | 122.5° |
| N3 | C2 | NFE | 108.8° | 112.1° |
| N3 | C2 | H2 | 125.6° | 122.4° |
| C5 | C4 | H4 | 125.9° | 132.4° |
| C4 | C5 | NFE | 108.2° | 111.2° |
| C4 | C5 | H5 | 125.9° | 127.5° |
| NFE | C5 | H5 | 125.9° | 121.3° |
| C5 | NFE | C2 | 107.8° | 104.8° |
| NFE | C2 | H2 | 125.6° | 125.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C31 | C36 | C35 | H36 | 180.0° | 180.0° |
| C31 | C36 | C35 | O39 | 179.7° | 180.0° |
| C31 | C36 | C35 | C34 | 0.4° | 0.0° |
| C36 | C31 | C32 | C33 | 0.2° | 0.0° |
| C36 | C31 | C32 | C27 | 179.9° | 179.9° |
| C36 | C31 | C32 | H32 | 179.8° | 179.9° |
| C36 | C31 | C27 | N23 | 51.9° | 44.9° |
| C36 | C31 | C27 | H271 | 171.9° | 165.4° |
| C36 | C31 | C27 | H272 | 67.1° | 75.6° |
| C36 | C35 | O39 | C34 | 179.9° | 179.9° |
| C36 | C35 | O39 | C38 | 173.0° | 180.0° |
| C36 | C35 | C34 | O37 | 178.2° | 179.9° |
| C36 | C35 | C34 | C33 | 0.4° | 0.0° |
| C35 | C36 | C31 | C32 | 0.3° | 0.0° |
| C35 | C36 | C31 | C27 | 179.8° | 180.0° |
| H36 | C36 | C35 | O39 | 0.3° | 0.1° |
| H36 | C36 | C35 | C34 | 179.6° | 180.0° |
| H36 | C36 | C31 | C32 | 179.7° | 180.0° |
| H36 | C36 | C31 | C27 | 0.1° | 0.0° |
| C35 | O39 | C38 | O37 | 13.0° | 0.1° |
| C35 | O39 | C38 | H381 | 133.0° | 120.8° |
| C35 | O39 | C38 | H382 | 108.0° | 121.0° |
| O39 | C35 | C34 | O37 | 1.8° | 0.0° |
| O39 | C35 | C34 | C33 | 179.7° | 179.9° |
| C34 | C35 | O39 | C38 | 7.1° | 0.0° |
| C35 | C34 | O37 | C38 | 9.9° | 0.0° |
| C35 | C34 | O37 | C33 | 178.3° | 179.9° |
| C35 | C34 | C33 | C32 | 0.3° | 0.0° |
| C35 | C34 | C33 | H33 | 179.7° | 180.0° |
| O39 | C38 | O37 | H381 | 120.0° | 120.9° |
| O39 | C38 | O37 | H382 | 121.0° | 121.0° |
| O39 | C38 | H381 | H382 | 121.1° | 118.2° |
| O39 | C38 | O37 | C34 | 14.0° | 0.0° |
| O37 | C38 | H381 | H382 | 121.1° | 118.1° |
| C38 | O37 | C34 | C33 | 171.8° | 180.0° |
| H381 | C38 | O37 | C34 | 134.0° | 120.8° |
| H382 | C38 | O37 | C34 | 107.0° | 121.0° |
| O37 | C34 | C33 | C32 | 177.9° | 180.0° |
| O37 | C34 | C33 | H33 | 2.1° | 0.1° |
| C34 | C33 | C32 | H33 | 180.0° | 179.9° |
| C34 | C33 | C32 | C31 | 0.2° | 0.0° |
| C34 | C33 | C32 | H32 | 179.8° | 180.0° |
| C33 | C32 | C31 | H32 | 180.0° | 179.9° |
| C33 | C32 | C31 | C27 | 179.9° | 179.9° |
| H33 | C33 | C32 | C31 | 179.8° | 180.0° |
| H33 | C33 | C32 | H32 | 0.2° | 0.1° |
| C32 | C31 | C27 | N23 | 128.2° | 135.0° |
| C32 | C31 | C27 | H271 | 8.2° | 14.5° |
| C32 | C31 | C27 | H272 | 112.8° | 104.4° |
| H32 | C32 | C31 | C27 | 0.0° | 0.0° |
| C31 | C27 | N23 | H271 | 120.0° | 122.1° |
| C31 | C27 | N23 | H272 | 119.0° | 122.4° |
| C31 | C27 | H271 | H272 | 119.0° | 121.2° |
| C31 | C27 | N23 | C24 | 177.2° | 60.0° |
| C31 | C27 | N23 | C22 | 62.0° | 176.2° |
| N23 | C27 | H271 | H272 | 119.0° | 115.9° |
| C27 | N23 | C24 | C22 | 121.0° | 123.2° |
| C27 | N23 | C22 | C21 | 175.6° | 178.9° |
| C27 | N23 | C22 | H221 | 64.4° | 59.0° |
| C27 | N23 | C22 | H222 | 55.9° | 58.9° |
| C27 | N23 | C24 | C25 | 178.7° | 177.4° |
| C27 | N23 | C24 | H241 | 61.3° | 60.3° |
| C27 | N23 | C24 | H242 | 58.9° | 57.7° |
| H271 | C27 | N23 | C24 | 62.8° | 62.0° |
| H271 | C27 | N23 | C22 | 58.0° | 61.7° |
| H272 | C27 | N23 | C24 | 58.3° | 177.6° |
| H272 | C27 | N23 | C22 | 179.0° | 53.8° |
| C24 | N23 | C22 | C21 | 64.3° | 57.8° |
| C24 | N23 | C22 | H221 | 55.7° | 177.7° |
| C24 | N23 | C22 | H222 | 175.9° | 64.3° |
| N23 | C24 | C25 | H241 | 120.0° | 122.7° |
| N23 | C24 | C25 | H242 | 119.8° | 120.4° |
| N23 | C24 | H241 | H242 | 119.8° | 119.5° |
| N23 | C24 | C25 | C26 | 56.3° | 56.6° |
| N23 | C24 | C25 | H251 | 176.3° | 178.0° |
| N23 | C24 | C25 | H252 | 63.3° | 65.1° |
| N23 | C22 | C21 | H221 | 120.0° | 119.8° |
| N23 | C22 | C21 | H222 | 119.8° | 122.6° |
| N23 | C22 | H221 | H222 | 119.8° | 119.5° |
| C22 | N23 | C24 | C25 | 60.3° | 59.3° |
| C22 | N23 | C24 | H241 | 59.8° | 62.9° |
| C22 | N23 | C24 | H242 | 179.9° | 179.1° |
| N23 | C22 | C21 | C26 | 62.0° | 53.4° |
| N23 | C22 | C21 | O17 | 55.6° | 68.4° |
| N23 | C22 | C21 | H21 | 175.3° | 175.2° |
| C21 | C22 | H221 | H222 | 119.8° | 118.7° |
| C22 | C21 | C26 | C25 | 57.9° | 50.4° |
| C22 | C21 | C26 | O17 | 120.4° | 121.0° |
| C22 | C21 | C26 | H21 | 120.1° | 121.8° |
| C22 | C21 | C26 | H261 | 177.9° | 171.4° |
| C22 | C21 | C26 | H262 | 61.6° | 70.2° |
| C22 | C21 | O17 | H21 | 120.3° | 118.3° |
| C22 | C21 | O17 | C14 | 61.8° | 118.3° |
| H221 | C22 | C21 | C26 | 58.0° | 173.2° |
| H221 | C22 | C21 | O17 | 175.6° | 51.5° |
| H221 | C22 | C21 | H21 | 64.7° | 65.0° |
| H222 | C22 | C21 | C26 | 178.3° | 69.2° |
| H222 | C22 | C21 | O17 | 64.2° | 169.1° |
| H222 | C22 | C21 | H21 | 55.5° | 52.6° |
| C25 | C24 | H241 | H242 | 119.9° | 117.6° |
| C24 | C25 | C26 | H251 | 120.0° | 121.4° |
| C24 | C25 | C26 | H252 | 119.5° | 121.5° |
| C24 | C25 | H251 | H252 | 119.5° | 118.7° |
| C24 | C25 | C26 | C21 | 56.5° | 52.0° |
| C24 | C25 | C26 | H261 | 176.5° | 173.8° |
| C24 | C25 | C26 | H262 | 63.0° | 68.7° |
| H241 | C24 | C25 | C26 | 63.7° | 66.2° |
| H241 | C24 | C25 | H251 | 56.3° | 55.2° |
| H241 | C24 | C25 | H252 | 176.7° | 172.2° |
| H242 | C24 | C25 | C26 | 176.1° | 177.0° |
| H242 | C24 | C25 | H251 | 63.9° | 61.6° |
| H242 | C24 | C25 | H252 | 56.6° | 55.4° |
| C26 | C25 | H251 | H252 | 119.5° | 118.9° |
| C25 | C26 | C21 | H261 | 120.0° | 121.0° |
| C25 | C26 | C21 | H262 | 119.5° | 120.6° |
| C25 | C26 | H261 | H262 | 119.5° | 118.5° |
| C25 | C26 | C21 | O17 | 62.5° | 70.6° |
| C25 | C26 | C21 | H21 | 178.0° | 172.2° |
| H251 | C25 | C26 | C21 | 176.5° | 173.4° |
| H251 | C25 | C26 | H261 | 63.5° | 64.8° |
| H251 | C25 | C26 | H262 | 57.0° | 52.7° |
| H252 | C25 | C26 | C21 | 63.1° | 69.5° |
| H252 | C25 | C26 | H261 | 57.0° | 52.2° |
| H252 | C25 | C26 | H262 | 177.4° | 169.8° |
| C21 | C26 | H261 | H262 | 119.6° | 119.4° |
| C26 | C21 | O17 | H21 | 122.8° | 119.0° |
| C26 | C21 | O17 | C14 | 178.7° | 119.0° |
| H261 | C26 | C21 | O17 | 57.5° | 50.4° |
| H261 | C26 | C21 | H21 | 61.9° | 66.8° |
| H262 | C26 | C21 | O17 | 178.0° | 168.8° |
| H262 | C26 | C21 | H21 | 58.6° | 51.6° |
| C21 | O17 | C14 | C15 | 147.8° | 120.0° |
| C21 | O17 | C14 | C13 | 32.6° | 60.1° |
| H21 | C21 | O17 | C14 | 58.5° | 0.0° |
| O17 | C14 | C15 | C13 | 179.6° | 179.9° |
| O17 | C14 | C15 | C16 | 179.4° | 180.0° |
| O17 | C14 | C15 | H15 | 0.6° | 0.1° |
| O17 | C14 | C13 | C12 | 179.5° | 179.9° |
| O17 | C14 | C13 | H13 | 0.6° | 0.1° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C11 | 0.3° | 0.1° |
| C14 | C15 | C16 | H16 | 179.7° | 180.0° |
| C15 | C14 | C13 | C12 | 0.1° | 0.1° |
| C15 | C14 | C13 | H13 | 179.8° | 179.9° |
| C13 | C14 | C15 | C16 | 0.3° | 0.1° |
| C13 | C14 | C15 | H15 | 179.8° | 180.0° |
| C14 | C13 | C12 | H13 | 180.0° | 180.0° |
| C14 | C13 | C12 | C11 | 0.1° | 0.0° |
| C14 | C13 | C12 | H12 | 179.9° | 179.9° |
| C15 | C16 | C11 | H16 | 180.0° | 179.9° |
| C15 | C16 | C11 | C12 | 0.2° | 0.1° |
| C15 | C16 | C11 | N3 | 179.4° | 180.0° |
| H15 | C15 | C16 | C11 | 179.7° | 180.0° |
| H15 | C15 | C16 | H16 | 0.3° | 0.1° |
| C16 | C11 | C12 | C13 | 0.1° | 0.1° |
| C16 | C11 | C12 | N3 | 179.2° | 179.9° |
| C16 | C11 | C12 | H12 | 179.9° | 179.9° |
| C16 | C11 | N3 | C4 | 1.1° | 0.1° |
| C16 | C11 | N3 | C2 | 179.5° | 180.0° |
| H16 | C16 | C11 | C12 | 179.8° | 179.9° |
| H16 | C16 | C11 | N3 | 0.6° | 0.1° |
| C13 | C12 | C11 | H12 | 180.0° | 180.0° |
| C13 | C12 | C11 | N3 | 179.3° | 180.0° |
| H13 | C13 | C12 | C11 | 179.9° | 180.0° |
| H13 | C13 | C12 | H12 | 0.1° | 0.0° |
| C12 | C11 | N3 | C4 | 179.7° | 180.0° |
| C12 | C11 | N3 | C2 | 0.3° | 0.1° |
| H12 | C12 | C11 | N3 | 0.7° | 0.0° |
| C11 | N3 | C4 | C2 | 179.5° | 179.9° |
| C11 | N3 | C4 | C5 | 179.4° | 180.0° |
| C11 | N3 | C4 | H4 | 0.6° | 0.0° |
| C11 | N3 | C2 | NFE | 179.4° | 180.0° |
| C11 | N3 | C2 | H2 | 0.6° | 0.1° |
| N3 | C4 | C5 | H4 | 180.0° | 180.0° |
| N3 | C4 | C5 | NFE | 0.0° | 0.0° |
| N3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | N3 | C2 | NFE | 0.0° | 0.1° |
| C4 | N3 | C2 | H2 | 180.0° | 180.0° |
| C2 | N3 | C4 | C5 | 0.0° | 0.1° |
| C2 | N3 | C4 | H4 | 180.0° | 180.0° |
| N3 | C2 | NFE | C5 | 0.0° | 0.1° |
| N3 | C2 | NFE | H2 | 180.0° | 179.8° |
| C4 | C5 | NFE | H5 | 180.0° | 180.0° |
| C4 | C5 | NFE | C2 | 0.0° | 0.0° |
| H4 | C4 | C5 | NFE | 180.0° | 180.0° |
| H4 | C4 | C5 | H5 | 0.0° | 0.0° |
| C5 | NFE | C2 | H2 | 180.0° | 179.9° |
| H5 | C5 | NFE | C2 | 180.0° | 180.0° |
