M38
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.40Å | 1.42Å | Aromatic |
| C1 | C6 | doub | 1.40Å | 1.43Å | Aromatic |
| C1 | H1 | sing | 1.08Å | 1.10Å | |
| C2 | C3 | doub | 1.39Å | 1.42Å | Aromatic |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.39Å | 1.42Å | Aromatic |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | C5 | doub | 1.40Å | 1.43Å | Aromatic |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | C6 | sing | 1.40Å | 1.44Å | Aromatic |
| C5 | C9 | sing | 1.49Å | 1.55Å | Aromatic |
| C6 | C7 | sing | 1.45Å | 1.54Å | Aromatic |
| C7 | C8 | doub | 1.35Å | 1.37Å | Aromatic |
| C7 | C11 | sing | 1.48Å | 1.52Å | |
| C8 | N10 | sing | 1.39Å | 1.51Å | Aromatic |
| C8 | C13 | sing | 1.47Å | 1.52Å | Aromatic |
| C9 | N10 | sing | 1.41Å | 1.41Å | Aromatic |
| C9 | O21 | doub | 1.23Å | 1.25Å | |
| N10 | C22 | sing | 1.46Å | 1.51Å | |
| C11 | C12 | sing | 1.45Å | 1.48Å | |
| C11 | O18 | doub | 1.21Å | 1.24Å | |
| C12 | C13 | sing | 1.39Å | 1.43Å | Aromatic |
| C12 | C14 | doub | 1.39Å | 1.44Å | Aromatic |
| C13 | C17 | doub | 1.39Å | 1.45Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.42Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.10Å | |
| C15 | C16 | doub | 1.40Å | 1.42Å | Aromatic |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | C17 | sing | 1.40Å | 1.42Å | Aromatic |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.08Å | 1.10Å | |
| O19 | C24 | sing | 1.42Å | 1.25Å | |
| O20 | C24 | doub | 1.42Å | 1.26Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C22 | H221 | sing | 1.09Å | 1.11Å | |
| C22 | H222 | sing | 1.09Å | 1.11Å | |
| C23 | C25 | sing | 1.53Å | 1.55Å | |
| C23 | H231 | sing | 1.10Å | 1.11Å | |
| C23 | H232 | sing | 1.10Å | 1.12Å | |
| C24 | C25 | sing | 1.53Å | 1.53Å | |
| C25 | H251 | sing | 1.10Å | 1.12Å | |
| C25 | H252 | sing | 1.10Å | 1.11Å | |
| HO1 | O19 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.8° | 120.6° |
| C2 | C1 | H1 | 119.5° | 117.8° |
| C1 | C2 | C3 | 119.8° | 120.2° |
| C1 | C2 | H2 | 120.4° | 119.9° |
| C6 | C1 | H1 | 119.8° | 121.6° |
| C1 | C6 | C5 | 119.5° | 118.9° |
| C1 | C6 | C7 | 121.5° | 123.3° |
| C3 | C2 | H2 | 119.8° | 119.9° |
| C2 | C3 | C4 | 120.2° | 119.9° |
| C2 | C3 | H3 | 119.7° | 120.1° |
| C4 | C3 | H3 | 120.1° | 120.0° |
| C3 | C4 | C5 | 120.8° | 120.0° |
| C3 | C4 | H4 | 119.1° | 118.7° |
| C5 | C4 | H4 | 120.0° | 121.4° |
| C4 | C5 | C6 | 118.9° | 120.4° |
| C4 | C5 | C9 | 121.7° | 119.4° |
| C6 | C5 | C9 | 119.4° | 120.2° |
| C5 | C6 | C7 | 119.0° | 117.8° |
| C5 | C9 | N10 | 119.3° | 117.3° |
| C5 | C9 | O21 | 119.2° | 118.2° |
| C6 | C7 | C8 | 119.9° | 121.7° |
| C6 | C7 | C11 | 127.8° | 129.6° |
| C8 | C7 | C11 | 112.3° | 108.7° |
| C7 | C8 | N10 | 122.4° | 121.9° |
| C7 | C8 | C13 | 106.6° | 109.2° |
| C7 | C11 | C12 | 103.6° | 106.2° |
| C7 | C11 | O18 | 129.7° | 128.5° |
| N10 | C8 | C13 | 131.0° | 128.9° |
| C8 | N10 | C9 | 120.0° | 121.1° |
| C8 | N10 | C22 | 121.9° | 119.4° |
| C8 | C13 | C12 | 108.2° | 108.1° |
| C8 | C13 | C17 | 132.9° | 134.2° |
| N10 | C9 | O21 | 121.5° | 124.5° |
| C9 | N10 | C22 | 118.2° | 119.4° |
| N10 | C22 | C23 | 114.0° | 112.4° |
| N10 | C22 | H221 | 110.5° | 107.9° |
| N10 | C22 | H222 | 110.5° | 106.9° |
| C12 | C11 | O18 | 126.7° | 125.3° |
| C11 | C12 | C13 | 109.3° | 107.9° |
| C11 | C12 | C14 | 129.7° | 127.7° |
| C13 | C12 | C14 | 121.0° | 124.4° |
| C12 | C13 | C17 | 118.8° | 117.7° |
| C12 | C14 | C15 | 119.0° | 117.2° |
| C12 | C14 | H14 | 121.0° | 121.9° |
| C13 | C17 | C16 | 119.7° | 119.4° |
| C13 | C17 | H17 | 121.2° | 122.8° |
| C15 | C14 | H14 | 120.0° | 121.0° |
| C14 | C15 | C16 | 120.8° | 120.1° |
| C14 | C15 | H15 | 119.6° | 120.0° |
| C16 | C15 | H15 | 119.5° | 119.8° |
| C15 | C16 | C17 | 120.6° | 121.1° |
| C15 | C16 | H16 | 119.6° | 119.4° |
| C17 | C16 | H16 | 119.8° | 119.5° |
| C16 | C17 | H17 | 119.1° | 117.8° |
| O19 | C24 | O20 | 122.9° | 110.6° |
| O19 | C24 | C25 | 117.8° | 108.0° |
| C24 | O19 | HO1 | 109.5° | 107.1° |
| O20 | C24 | C25 | 119.3° | 109.2° |
| C23 | C22 | H221 | 110.6° | 111.3° |
| C23 | C22 | H222 | 110.6° | 110.0° |
| C22 | C23 | C25 | 112.1° | 112.6° |
| C22 | C23 | H231 | 111.2° | 109.5° |
| C22 | C23 | H232 | 111.2° | 108.5° |
| H221 | C22 | H222 | 99.8° | 108.1° |
| C25 | C23 | H231 | 111.3° | 109.9° |
| C25 | C23 | H232 | 111.2° | 109.0° |
| C23 | C25 | C24 | 113.6° | 112.4° |
| C23 | C25 | H251 | 110.7° | 109.6° |
| C23 | C25 | H252 | 110.7° | 110.0° |
| H231 | C23 | H232 | 99.1° | 107.1° |
| C24 | C25 | H251 | 110.7° | 109.0° |
| C24 | C25 | H252 | 110.7° | 109.3° |
| H251 | C25 | H252 | 99.7° | 106.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 180.0° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.0° |
| C1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | C1 | C6 | C5 | 0.1° | 0.1° |
| C2 | C1 | C6 | C7 | 179.6° | 180.0° |
| C6 | C1 | C2 | C3 | 0.2° | 0.0° |
| C6 | C1 | C2 | H2 | 179.8° | 180.0° |
| C1 | C6 | C5 | C4 | 0.1° | 0.1° |
| C1 | C6 | C5 | C7 | 179.6° | 179.9° |
| C1 | C6 | C5 | C9 | 179.8° | 179.9° |
| C1 | C6 | C7 | C8 | 179.6° | 179.8° |
| C1 | C6 | C7 | C11 | 0.5° | 0.2° |
| H1 | C1 | C2 | C3 | 179.8° | 180.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.0° |
| H1 | C1 | C6 | C5 | 179.9° | 179.9° |
| H1 | C1 | C6 | C7 | 0.4° | 0.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.0° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| H2 | C2 | C3 | C4 | 179.9° | 179.9° |
| H2 | C2 | C3 | H3 | 0.2° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.1° |
| C3 | C4 | C5 | C9 | 179.7° | 180.0° |
| H3 | C3 | C4 | C5 | 180.0° | 179.9° |
| H3 | C3 | C4 | H4 | 0.0° | 0.0° |
| C4 | C5 | C6 | C9 | 179.9° | 180.0° |
| C4 | C5 | C6 | C7 | 179.8° | 180.0° |
| C4 | C5 | C9 | N10 | 179.5° | 179.9° |
| C4 | C5 | C9 | O21 | 0.0° | 0.1° |
| H4 | C4 | C5 | C6 | 179.8° | 180.0° |
| H4 | C4 | C5 | C9 | 0.3° | 0.0° |
| C5 | C6 | C7 | C8 | 0.0° | 0.1° |
| C5 | C6 | C7 | C11 | 179.8° | 179.9° |
| C6 | C5 | C9 | N10 | 0.4° | 0.1° |
| C6 | C5 | C9 | O21 | 180.0° | 179.9° |
| C9 | C5 | C6 | C7 | 0.2° | 0.0° |
| C5 | C9 | N10 | C8 | 0.5° | 0.1° |
| C5 | C9 | N10 | O21 | 179.5° | 180.0° |
| C5 | C9 | N10 | C22 | 179.5° | 179.9° |
| C6 | C7 | C8 | C11 | 179.9° | 180.0° |
| C6 | C7 | C8 | N10 | 0.0° | 0.1° |
| C6 | C7 | C8 | C13 | 179.5° | 180.0° |
| C6 | C7 | C11 | C12 | 179.5° | 180.0° |
| C6 | C7 | C11 | O18 | 0.0° | 0.1° |
| C7 | C8 | N10 | C13 | 179.3° | 180.0° |
| C7 | C8 | N10 | C9 | 0.3° | 0.1° |
| C7 | C8 | N10 | C22 | 179.7° | 180.0° |
| C8 | C7 | C11 | C12 | 0.7° | 0.1° |
| C8 | C7 | C11 | O18 | 179.9° | 179.9° |
| C7 | C8 | C13 | C12 | 0.4° | 0.1° |
| C7 | C8 | C13 | C17 | 179.5° | 180.0° |
| C11 | C7 | C8 | N10 | 179.9° | 179.9° |
| C11 | C7 | C8 | C13 | 0.7° | 0.1° |
| C7 | C11 | C12 | O18 | 179.5° | 179.9° |
| C7 | C11 | C12 | C13 | 0.4° | 0.0° |
| C7 | C11 | C12 | C14 | 179.7° | 180.0° |
| C8 | N10 | C9 | C22 | 180.0° | 180.0° |
| C8 | N10 | C9 | O21 | 180.0° | 179.9° |
| N10 | C8 | C13 | C12 | 179.8° | 179.9° |
| N10 | C8 | C13 | C17 | 0.1° | 0.1° |
| C8 | N10 | C22 | C23 | 97.9° | 90.0° |
| C8 | N10 | C22 | H221 | 27.3° | 33.1° |
| C8 | N10 | C22 | H222 | 136.8° | 149.2° |
| C13 | C8 | N10 | C9 | 179.6° | 179.9° |
| C13 | C8 | N10 | C22 | 0.4° | 0.0° |
| C8 | C13 | C12 | C11 | 0.0° | 0.0° |
| C8 | C13 | C12 | C17 | 179.9° | 180.0° |
| C8 | C13 | C12 | C14 | 180.0° | 179.9° |
| C8 | C13 | C17 | C16 | 179.8° | 179.9° |
| C8 | C13 | C17 | H17 | 0.2° | 0.1° |
| C9 | N10 | C22 | C23 | 82.1° | 90.0° |
| C9 | N10 | C22 | H221 | 152.6° | 146.9° |
| C9 | N10 | C22 | H222 | 43.1° | 30.9° |
| O21 | C9 | N10 | C22 | 0.0° | 0.1° |
| N10 | C22 | C23 | H221 | 125.2° | 121.2° |
| N10 | C22 | C23 | H222 | 125.2° | 119.1° |
| N10 | C22 | H221 | H222 | 116.4° | 115.3° |
| N10 | C22 | C23 | C25 | 141.4° | 178.9° |
| N10 | C22 | C23 | H231 | 93.3° | 58.5° |
| N10 | C22 | C23 | H232 | 16.1° | 58.1° |
| C11 | C12 | C13 | C14 | 180.0° | 179.9° |
| C11 | C12 | C13 | C17 | 179.9° | 180.0° |
| C11 | C12 | C14 | C15 | 179.7° | 180.0° |
| C11 | C12 | C14 | H14 | 0.3° | 0.1° |
| O18 | C11 | C12 | C13 | 179.9° | 179.9° |
| O18 | C11 | C12 | C14 | 0.2° | 0.0° |
| C13 | C12 | C14 | C15 | 0.3° | 0.0° |
| C13 | C12 | C14 | H14 | 179.6° | 180.0° |
| C12 | C13 | C17 | C16 | 0.1° | 0.0° |
| C12 | C13 | C17 | H17 | 179.9° | 179.9° |
| C14 | C12 | C13 | C17 | 0.1° | 0.0° |
| C12 | C14 | C15 | H14 | 180.0° | 180.0° |
| C12 | C14 | C15 | C16 | 0.3° | 0.0° |
| C12 | C14 | C15 | H15 | 179.7° | 180.0° |
| C13 | C17 | C16 | C15 | 0.1° | 0.0° |
| C13 | C17 | C16 | H17 | 180.0° | 180.0° |
| C13 | C17 | C16 | H16 | 179.9° | 180.0° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C17 | 0.1° | 0.0° |
| C14 | C15 | C16 | H16 | 179.9° | 179.9° |
| H14 | C14 | C15 | C16 | 179.7° | 180.0° |
| H14 | C14 | C15 | H15 | 0.3° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C15 | C16 | C17 | H17 | 179.9° | 179.9° |
| H15 | C15 | C16 | C17 | 179.9° | 180.0° |
| H15 | C15 | C16 | H16 | 0.1° | 0.1° |
| H16 | C16 | C17 | H17 | 0.1° | 0.0° |
| O19 | C24 | O20 | C25 | 179.8° | 118.7° |
| O19 | C24 | C25 | C23 | 86.7° | 179.2° |
| O19 | C24 | C25 | H251 | 148.1° | 59.0° |
| O19 | C24 | C25 | H252 | 38.6° | 56.8° |
| O20 | C24 | C25 | C23 | 93.1° | 60.5° |
| O20 | C24 | C25 | H251 | 32.1° | 61.3° |
| O20 | C24 | C25 | H252 | 141.6° | 177.1° |
| O20 | C24 | O19 | HO1 | 71.2° | 84.4° |
| C23 | C22 | H221 | H222 | 116.4° | 120.9° |
| C22 | C23 | C25 | H231 | 125.3° | 122.4° |
| C22 | C23 | C25 | H232 | 125.3° | 120.4° |
| C22 | C23 | H231 | H232 | 117.1° | 117.5° |
| C22 | C23 | C25 | C24 | 170.3° | 178.6° |
| C22 | C23 | C25 | H251 | 64.5° | 59.9° |
| C22 | C23 | C25 | H252 | 45.0° | 56.6° |
| H221 | C22 | C23 | C25 | 16.2° | 60.0° |
| H221 | C22 | C23 | H231 | 141.5° | 62.6° |
| H221 | C22 | C23 | H232 | 109.1° | 179.3° |
| H222 | C22 | C23 | C25 | 93.4° | 59.8° |
| H222 | C22 | C23 | H231 | 31.9° | 177.6° |
| H222 | C22 | C23 | H232 | 141.3° | 60.9° |
| C25 | C23 | H231 | H232 | 117.1° | 118.4° |
| C23 | C25 | C24 | H251 | 125.2° | 121.7° |
| C23 | C25 | C24 | H252 | 125.3° | 122.5° |
| C23 | C25 | H251 | H252 | 116.5° | 118.9° |
| H231 | C23 | C25 | C24 | 45.0° | 59.0° |
| H231 | C23 | C25 | H251 | 170.3° | 62.4° |
| H231 | C23 | C25 | H252 | 80.2° | 179.0° |
| H232 | C23 | C25 | C24 | 64.4° | 58.2° |
| H232 | C23 | C25 | H251 | 60.8° | 179.6° |
| H232 | C23 | C25 | H252 | 170.3° | 63.8° |
| C24 | C25 | H251 | H252 | 116.6° | 117.7° |
| C25 | C24 | O19 | HO1 | 109.0° | 156.2° |
