340
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.47Å | 1.51Å | |
| C1 | C6 | doub | 1.35Å | 1.40Å | |
| C1 | H11 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | sing | 1.47Å | 1.40Å | |
| C2 | O11 | doub | 1.22Å | 1.24Å | |
| C3 | C4 | doub | 1.39Å | 1.44Å | Aromatic |
| C3 | N7 | sing | 1.37Å | 1.42Å | Aromatic |
| C4 | C5 | sing | 1.48Å | 1.40Å | |
| C4 | C9 | sing | 1.41Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.49Å | 1.53Å | |
| C5 | O10 | doub | 1.21Å | 1.21Å | |
| C6 | O44 | sing | 1.35Å | 1.41Å | |
| N7 | C8 | sing | 1.36Å | 1.42Å | Aromatic |
| N7 | C12 | sing | 1.46Å | 1.49Å | |
| C8 | C9 | doub | 1.36Å | 1.32Å | Aromatic |
| C8 | C37 | sing | 1.51Å | 1.54Å | |
| C9 | C19 | sing | 1.51Å | 1.50Å | |
| C12 | H121 | sing | 1.09Å | 1.12Å | |
| C12 | H122 | sing | 1.09Å | 1.11Å | |
| C12 | H123 | sing | 1.09Å | 1.12Å | |
| C19 | O20 | sing | 1.43Å | 1.43Å | |
| C19 | H191 | sing | 1.09Å | 1.12Å | |
| C19 | H192 | sing | 1.09Å | 1.12Å | |
| O20 | C24 | sing | 1.36Å | 1.44Å | |
| C24 | C25 | doub | 1.39Å | 1.46Å | Aromatic |
| C24 | C29 | sing | 1.39Å | 1.44Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.44Å | Aromatic |
| C25 | H251 | sing | 1.08Å | 1.10Å | |
| C26 | C27 | doub | 1.38Å | 1.44Å | Aromatic |
| C26 | H261 | sing | 1.08Å | 1.10Å | |
| C27 | C28 | sing | 1.38Å | 1.45Å | Aromatic |
| C27 | H271 | sing | 1.08Å | 1.10Å | |
| C28 | C29 | doub | 1.38Å | 1.44Å | Aromatic |
| C28 | H281 | sing | 1.08Å | 1.10Å | |
| C29 | H291 | sing | 1.08Å | 1.10Å | |
| C37 | H371 | sing | 1.09Å | 1.11Å | |
| C37 | H372 | sing | 1.09Å | 1.11Å | |
| C37 | H373 | sing | 1.09Å | 1.12Å | |
| O44 | C45 | sing | 1.43Å | 1.43Å | |
| C45 | H451 | sing | 1.09Å | 1.11Å | |
| C45 | H452 | sing | 1.09Å | 1.12Å | |
| C45 | H453 | sing | 1.09Å | 1.11Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 119.6° | 120.7° |
| C2 | C1 | H11 | 124.0° | 119.7° |
| C1 | C2 | C3 | 120.5° | 120.1° |
| C1 | C2 | O11 | 117.3° | 119.9° |
| C6 | C1 | H11 | 116.4° | 119.6° |
| C1 | C6 | C5 | 118.3° | 120.3° |
| C1 | C6 | O44 | 125.2° | 119.9° |
| C3 | C2 | O11 | 122.1° | 119.9° |
| C2 | C3 | C4 | 120.3° | 119.6° |
| C2 | C3 | N7 | 131.3° | 133.0° |
| C4 | C3 | N7 | 108.4° | 107.5° |
| C3 | C4 | C5 | 121.1° | 119.7° |
| C3 | C4 | C9 | 101.6° | 106.9° |
| C3 | N7 | C8 | 108.3° | 109.1° |
| C3 | N7 | C12 | 129.8° | 125.4° |
| C5 | C4 | C9 | 137.4° | 133.4° |
| C4 | C5 | C6 | 120.2° | 119.6° |
| C4 | C5 | O10 | 122.5° | 120.2° |
| C4 | C9 | C8 | 116.6° | 107.4° |
| C4 | C9 | C19 | 123.9° | 126.3° |
| C6 | C5 | O10 | 117.3° | 120.2° |
| C5 | C6 | O44 | 116.4° | 119.8° |
| C6 | O44 | C45 | 120.4° | 106.8° |
| C8 | N7 | C12 | 121.8° | 125.5° |
| N7 | C8 | C9 | 105.1° | 109.1° |
| N7 | C8 | C37 | 123.6° | 125.4° |
| N7 | C12 | H121 | 129.8° | 109.5° |
| N7 | C12 | H122 | 105.2° | 109.5° |
| N7 | C12 | H123 | 105.1° | 109.5° |
| C9 | C8 | C37 | 131.3° | 125.5° |
| C8 | C9 | C19 | 119.5° | 126.3° |
| C8 | C37 | H371 | 123.6° | 109.5° |
| C8 | C37 | H372 | 107.2° | 109.4° |
| C8 | C37 | H373 | 107.2° | 109.5° |
| C9 | C19 | O20 | 129.6° | 109.5° |
| C9 | C19 | H191 | 105.2° | 109.4° |
| C9 | C19 | H192 | 105.2° | 109.4° |
| H121 | C12 | H122 | 105.1° | 109.4° |
| H121 | C12 | H123 | 105.1° | 109.4° |
| H122 | C12 | H123 | 104.0° | 109.5° |
| O20 | C19 | H191 | 105.2° | 109.5° |
| O20 | C19 | H192 | 105.2° | 109.5° |
| C19 | O20 | C24 | 129.9° | 106.8° |
| H191 | C19 | H192 | 104.0° | 109.4° |
| O20 | C24 | C25 | 153.1° | 120.1° |
| O20 | C24 | C29 | 88.1° | 120.1° |
| C25 | C24 | C29 | 118.8° | 119.8° |
| C24 | C25 | C26 | 120.7° | 120.0° |
| C24 | C25 | H251 | 120.4° | 120.0° |
| C24 | C29 | C28 | 120.4° | 120.0° |
| C24 | C29 | H291 | 119.8° | 120.0° |
| C26 | C25 | H251 | 118.9° | 120.0° |
| C25 | C26 | C27 | 119.8° | 120.0° |
| C25 | C26 | H261 | 120.0° | 120.0° |
| C27 | C26 | H261 | 120.2° | 120.0° |
| C26 | C27 | C28 | 119.8° | 120.1° |
| C26 | C27 | H271 | 119.9° | 119.9° |
| C28 | C27 | H271 | 120.4° | 120.0° |
| C27 | C28 | C29 | 120.4° | 120.0° |
| C27 | C28 | H281 | 120.1° | 120.0° |
| C29 | C28 | H281 | 119.4° | 120.0° |
| C28 | C29 | H291 | 119.7° | 120.0° |
| H371 | C37 | H372 | 107.2° | 109.5° |
| H371 | C37 | H373 | 107.2° | 109.5° |
| H372 | C37 | H373 | 102.5° | 109.5° |
| O44 | C45 | H451 | 120.4° | 109.5° |
| O44 | C45 | H452 | 108.3° | 109.4° |
| O44 | C45 | H453 | 108.3° | 109.6° |
| H451 | C45 | H452 | 108.3° | 109.5° |
| H451 | C45 | H453 | 108.3° | 109.5° |
| H452 | C45 | H453 | 101.6° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H11 | 180.0° | 179.9° |
| C1 | C2 | C3 | O11 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.0° | 0.0° |
| C1 | C2 | C3 | N7 | 179.8° | 179.9° |
| C2 | C1 | C6 | C5 | 0.2° | 0.2° |
| C2 | C1 | C6 | O44 | 179.5° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C6 | C1 | C2 | O11 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.0° | 0.4° |
| C1 | C6 | C5 | O44 | 179.7° | 179.8° |
| C1 | C6 | C5 | O10 | 180.0° | 179.8° |
| C1 | C6 | O44 | C45 | 0.1° | 5.1° |
| H11 | C1 | C2 | C3 | 179.9° | 180.0° |
| H11 | C1 | C2 | O11 | 0.2° | 0.0° |
| H11 | C1 | C6 | C5 | 179.9° | 179.8° |
| H11 | C1 | C6 | O44 | 0.4° | 0.1° |
| C2 | C3 | C4 | N7 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.2° |
| C2 | C3 | C4 | C9 | 179.9° | 180.0° |
| C2 | C3 | N7 | C8 | 180.0° | 180.0° |
| C2 | C3 | N7 | C12 | 0.1° | 0.1° |
| O11 | C2 | C3 | C4 | 180.0° | 180.0° |
| O11 | C2 | C3 | N7 | 0.1° | 0.1° |
| C3 | C4 | C5 | C9 | 179.8° | 179.8° |
| C3 | C4 | C5 | C6 | 0.2° | 0.4° |
| C3 | C4 | C5 | O10 | 179.9° | 179.8° |
| C4 | C3 | N7 | C8 | 0.1° | 0.0° |
| C4 | C3 | N7 | C12 | 180.0° | 179.9° |
| C3 | C4 | C9 | C8 | 0.2° | 0.1° |
| C3 | C4 | C9 | C19 | 179.8° | 180.0° |
| N7 | C3 | C4 | C5 | 179.7° | 179.8° |
| N7 | C3 | C4 | C9 | 0.2° | 0.0° |
| C3 | N7 | C8 | C12 | 179.9° | 179.9° |
| C3 | N7 | C8 | C9 | 0.0° | 0.1° |
| C3 | N7 | C8 | C37 | 179.8° | 180.0° |
| C3 | N7 | C12 | H121 | 180.0° | 89.9° |
| C3 | N7 | C12 | H122 | 54.7° | 150.1° |
| C3 | N7 | C12 | H123 | 54.8° | 30.0° |
| C4 | C5 | C6 | O10 | 180.0° | 179.8° |
| C4 | C5 | C6 | O44 | 179.7° | 179.8° |
| C5 | C4 | C9 | C8 | 179.6° | 179.7° |
| C5 | C4 | C9 | C19 | 0.4° | 0.2° |
| C9 | C4 | C5 | C6 | 180.0° | 179.8° |
| C9 | C4 | C5 | O10 | 0.0° | 0.0° |
| C4 | C9 | C8 | N7 | 0.2° | 0.1° |
| C4 | C9 | C8 | C19 | 180.0° | 179.9° |
| C4 | C9 | C8 | C37 | 179.7° | 180.0° |
| C4 | C9 | C19 | O20 | 82.7° | 90.0° |
| C4 | C9 | C19 | H191 | 152.0° | 30.1° |
| C4 | C9 | C19 | H192 | 42.6° | 150.0° |
| C5 | C6 | O44 | C45 | 179.8° | 174.7° |
| O10 | C5 | C6 | O44 | 0.3° | 0.0° |
| C6 | O44 | C45 | H451 | 180.0° | 180.0° |
| C6 | O44 | C45 | H452 | 54.7° | 60.0° |
| C6 | O44 | C45 | H453 | 54.7° | 60.0° |
| N7 | C8 | C9 | C37 | 179.8° | 179.9° |
| N7 | C8 | C9 | C19 | 179.8° | 180.0° |
| C8 | N7 | C12 | H121 | 0.1° | 89.9° |
| C8 | N7 | C12 | H122 | 125.2° | 30.1° |
| C8 | N7 | C12 | H123 | 125.3° | 150.1° |
| N7 | C8 | C37 | H371 | 180.0° | 90.1° |
| N7 | C8 | C37 | H372 | 54.7° | 149.9° |
| N7 | C8 | C37 | H373 | 54.7° | 30.0° |
| C12 | N7 | C8 | C9 | 179.9° | 179.9° |
| C12 | N7 | C8 | C37 | 0.3° | 0.1° |
| N7 | C12 | H121 | H122 | 125.3° | 120.0° |
| N7 | C12 | H121 | H123 | 125.2° | 120.0° |
| N7 | C12 | H122 | H123 | 110.3° | 120.1° |
| C8 | C9 | C19 | O20 | 97.3° | 89.9° |
| C8 | C9 | C19 | H191 | 28.0° | 150.0° |
| C8 | C9 | C19 | H192 | 137.4° | 30.1° |
| C9 | C8 | C37 | H371 | 0.2° | 90.0° |
| C9 | C8 | C37 | H372 | 125.5° | 30.0° |
| C9 | C8 | C37 | H373 | 125.0° | 150.0° |
| C37 | C8 | C9 | C19 | 0.3° | 0.0° |
| C8 | C37 | H371 | H372 | 125.3° | 120.0° |
| C8 | C37 | H371 | H373 | 125.2° | 120.0° |
| C8 | C37 | H372 | H373 | 112.7° | 120.0° |
| C9 | C19 | O20 | H191 | 125.3° | 120.0° |
| C9 | C19 | O20 | H192 | 125.3° | 120.0° |
| C9 | C19 | H191 | H192 | 110.3° | 119.9° |
| C9 | C19 | O20 | C24 | 62.9° | 180.0° |
| H121 | C12 | H122 | H123 | 110.2° | 119.9° |
| O20 | C19 | H191 | H192 | 110.4° | 120.0° |
| C19 | O20 | C24 | C25 | 16.1° | 180.0° |
| C19 | O20 | C24 | C29 | 164.0° | 0.3° |
| H191 | C19 | O20 | C24 | 171.9° | 60.0° |
| H192 | C19 | O20 | C24 | 62.4° | 60.0° |
| O20 | C24 | C25 | C29 | 179.9° | 179.7° |
| O20 | C24 | C25 | C26 | 179.8° | 180.0° |
| O20 | C24 | C25 | H251 | 0.2° | 0.1° |
| O20 | C24 | C29 | C28 | 179.8° | 179.7° |
| O20 | C24 | C29 | H291 | 0.2° | 0.4° |
| C24 | C25 | C26 | H251 | 180.0° | 179.9° |
| C24 | C25 | C26 | C27 | 0.0° | 0.1° |
| C24 | C25 | C26 | H261 | 180.0° | 180.0° |
| C25 | C24 | C29 | C28 | 0.1° | 0.6° |
| C25 | C24 | C29 | H291 | 179.9° | 180.0° |
| C29 | C24 | C25 | C26 | 0.1° | 0.3° |
| C29 | C24 | C25 | H251 | 179.9° | 179.7° |
| C24 | C29 | C28 | C27 | 0.0° | 0.6° |
| C24 | C29 | C28 | H291 | 180.0° | 179.3° |
| C24 | C29 | C28 | H281 | 180.0° | 179.7° |
| C25 | C26 | C27 | H261 | 180.0° | 179.9° |
| C25 | C26 | C27 | C28 | 0.1° | 0.1° |
| C25 | C26 | C27 | H271 | 179.9° | 180.0° |
| H251 | C25 | C26 | C27 | 180.0° | 180.0° |
| H251 | C25 | C26 | H261 | 0.0° | 0.1° |
| C26 | C27 | C28 | H271 | 180.0° | 179.9° |
| C26 | C27 | C28 | C29 | 0.1° | 0.3° |
| C26 | C27 | C28 | H281 | 179.8° | 179.9° |
| H261 | C26 | C27 | C28 | 179.9° | 180.0° |
| H261 | C26 | C27 | H271 | 0.1° | 0.1° |
| C27 | C28 | C29 | H281 | 180.0° | 179.7° |
| C27 | C28 | C29 | H291 | 180.0° | 180.0° |
| H271 | C27 | C28 | C29 | 179.9° | 179.7° |
| H271 | C27 | C28 | H281 | 0.2° | 0.0° |
| H281 | C28 | C29 | H291 | 0.0° | 0.3° |
| H371 | C37 | H372 | H373 | 112.7° | 120.0° |
| O44 | C45 | H451 | H452 | 125.2° | 120.0° |
| O44 | C45 | H451 | H453 | 125.3° | 120.1° |
| O44 | C45 | H452 | H453 | 113.9° | 120.0° |
| H451 | C45 | H452 | H453 | 114.0° | 119.9° |
