V39
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C3 | sing | 1.36Å | 1.44Å | |
| C1 | C2 | sing | 1.51Å | 1.54Å | |
| C3 | C2 | doub | 1.39Å | 1.35Å | Aromatic |
| C3 | C4 | sing | 1.39Å | 1.43Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.46Å | Aromatic |
| C18 | C16 | sing | 1.51Å | 1.55Å | |
| C18 | O19 | sing | 1.43Å | 1.39Å | |
| C4 | C5 | doub | 1.38Å | 1.43Å | Aromatic |
| C7 | O10 | sing | 1.36Å | 1.42Å | |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| O10 | C11 | sing | 1.43Å | 1.39Å | |
| C16 | N17 | doub | 1.32Å | 1.37Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.41Å | Aromatic |
| N17 | C12 | sing | 1.32Å | 1.34Å | Aromatic |
| C15 | C14 | doub | 1.39Å | 1.44Å | Aromatic |
| C12 | C11 | sing | 1.51Å | 1.52Å | |
| C12 | C13 | doub | 1.38Å | 1.43Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.45Å | Aromatic |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O8 | H7 | sing | 0.97Å | 0.95Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.09Å | 1.10Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| O19 | H15 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O8 | C3 | C2 | 119.8° | 120.0° |
| O8 | C3 | C4 | 120.2° | 120.0° |
| C3 | O8 | H7 | 109.5° | 114.1° |
| C1 | C2 | C3 | 120.4° | 120.1° |
| C1 | C2 | C7 | 119.4° | 120.0° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.4° | 109.5° |
| C2 | C1 | H3 | 109.5° | 109.4° |
| C2 | C3 | C4 | 120.0° | 119.9° |
| C3 | C2 | C7 | 120.3° | 119.9° |
| C3 | C4 | C5 | 119.7° | 120.1° |
| C3 | C4 | H4 | 120.1° | 120.0° |
| C2 | C7 | O10 | 118.7° | 120.1° |
| C2 | C7 | C6 | 120.0° | 119.9° |
| C16 | C18 | O19 | 109.4° | 109.5° |
| C18 | C16 | N17 | 119.3° | 119.6° |
| C18 | C16 | C15 | 119.6° | 119.6° |
| C16 | C18 | H13 | 109.5° | 109.4° |
| C16 | C18 | H14 | 109.5° | 109.5° |
| O19 | C18 | H13 | 109.5° | 109.5° |
| O19 | C18 | H14 | 109.5° | 109.5° |
| C18 | O19 | H15 | 109.5° | 114.0° |
| C4 | C5 | C6 | 120.2° | 120.1° |
| C5 | C4 | H4 | 120.1° | 120.0° |
| C4 | C5 | H5 | 119.9° | 119.9° |
| O10 | C7 | C6 | 121.3° | 120.0° |
| C7 | O10 | C11 | 116.4° | 117.0° |
| C7 | C6 | C5 | 119.8° | 120.1° |
| C7 | C6 | H6 | 120.1° | 120.0° |
| O10 | C11 | C12 | 106.7° | 109.5° |
| O10 | C11 | H8 | 110.2° | 109.4° |
| O10 | C11 | H9 | 110.2° | 109.5° |
| N17 | C16 | C15 | 121.2° | 120.8° |
| C16 | N17 | C12 | 122.4° | 121.7° |
| C16 | C15 | C14 | 118.9° | 119.1° |
| C16 | C15 | H12 | 120.6° | 120.5° |
| N17 | C12 | C11 | 119.4° | 119.6° |
| N17 | C12 | C13 | 120.1° | 120.8° |
| C15 | C14 | C13 | 117.6° | 118.4° |
| C15 | C14 | H11 | 121.2° | 120.8° |
| C14 | C15 | H12 | 120.5° | 120.4° |
| C11 | C12 | C13 | 120.5° | 119.6° |
| C12 | C11 | H8 | 110.2° | 109.5° |
| C12 | C11 | H9 | 110.1° | 109.5° |
| C12 | C13 | C14 | 119.8° | 119.1° |
| C12 | C13 | H10 | 120.1° | 120.4° |
| C6 | C5 | H5 | 119.9° | 120.0° |
| C5 | C6 | H6 | 120.1° | 119.9° |
| C14 | C13 | H10 | 120.1° | 120.4° |
| C13 | C14 | H11 | 121.2° | 120.8° |
| H1 | C1 | H2 | 109.4° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.5° | 109.5° |
| H8 | C11 | H9 | 109.5° | 109.5° |
| H13 | C18 | H14 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C3 | C2 | C1 | 0.2° | 0.1° |
| O8 | C3 | C2 | C4 | 180.0° | 180.0° |
| O8 | C3 | C2 | C7 | 180.0° | 179.7° |
| O8 | C3 | C4 | C5 | 179.9° | 180.0° |
| O8 | C3 | C4 | H4 | 0.0° | 0.0° |
| C1 | C2 | C3 | C7 | 179.8° | 179.6° |
| C1 | C2 | C3 | C4 | 179.8° | 179.9° |
| C1 | C2 | C7 | O10 | 0.4° | 0.1° |
| C1 | C2 | C7 | C6 | 180.0° | 179.8° |
| C2 | C1 | H1 | H2 | 120.0° | 120.0° |
| C2 | C1 | H1 | H3 | 120.0° | 120.0° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C3 | C2 | C7 | O10 | 179.8° | 179.8° |
| C3 | C2 | C7 | C6 | 0.2° | 0.6° |
| C3 | C2 | C1 | H1 | 89.9° | 89.7° |
| C3 | C2 | C1 | H2 | 150.1° | 30.3° |
| C3 | C2 | C1 | H3 | 30.1° | 150.3° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C2 | C3 | O8 | H7 | 180.0° | 90.0° |
| C4 | C3 | C2 | C7 | 0.0° | 0.3° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.0° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| C4 | C3 | O8 | H7 | 0.1° | 90.0° |
| C2 | C7 | O10 | C6 | 179.6° | 179.7° |
| C2 | C7 | O10 | C11 | 151.5° | 180.0° |
| C2 | C7 | C6 | C5 | 0.3° | 0.6° |
| C7 | C2 | C1 | H1 | 89.9° | 90.0° |
| C7 | C2 | C1 | H2 | 30.1° | 150.0° |
| C7 | C2 | C1 | H3 | 150.1° | 30.1° |
| C2 | C7 | C6 | H6 | 179.6° | 179.7° |
| C16 | C18 | O19 | H13 | 120.0° | 119.9° |
| C16 | C18 | O19 | H14 | 120.0° | 120.1° |
| C18 | C16 | N17 | C15 | 179.7° | 179.5° |
| C18 | C16 | N17 | C12 | 179.9° | 179.9° |
| C18 | C16 | C15 | C14 | 179.8° | 179.8° |
| C18 | C16 | C15 | H12 | 0.2° | 0.3° |
| C16 | C18 | H13 | H14 | 120.0° | 120.0° |
| C16 | C18 | O19 | H15 | 180.0° | 180.0° |
| O19 | C18 | C16 | N17 | 117.6° | 180.0° |
| O19 | C18 | C16 | C15 | 62.7° | 0.5° |
| O19 | C18 | H13 | H14 | 120.0° | 120.0° |
| C4 | C5 | C6 | C7 | 0.3° | 0.3° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.7° | 180.0° |
| C7 | O10 | C11 | C12 | 171.7° | 180.0° |
| O10 | C7 | C6 | C5 | 180.0° | 179.8° |
| O10 | C7 | C6 | H6 | 0.0° | 0.0° |
| C7 | O10 | C11 | H8 | 52.2° | 60.1° |
| C7 | O10 | C11 | H9 | 68.7° | 59.9° |
| C6 | C7 | O10 | C11 | 28.9° | 0.3° |
| C7 | C6 | C5 | H6 | 180.0° | 179.8° |
| C7 | C6 | C5 | H5 | 179.7° | 179.8° |
| O10 | C11 | C12 | N17 | 68.9° | 179.7° |
| O10 | C11 | C12 | H8 | 119.6° | 120.0° |
| O10 | C11 | C12 | H9 | 119.5° | 120.0° |
| O10 | C11 | C12 | C13 | 110.6° | 0.0° |
| O10 | C11 | H8 | H9 | 121.3° | 120.0° |
| N17 | C16 | C15 | C14 | 0.2° | 0.2° |
| C16 | N17 | C12 | C11 | 179.8° | 179.7° |
| C16 | N17 | C12 | C13 | 0.3° | 0.5° |
| N17 | C16 | C15 | H12 | 179.8° | 179.8° |
| N17 | C16 | C18 | H13 | 122.3° | 60.0° |
| N17 | C16 | C18 | H14 | 2.3° | 59.9° |
| C15 | C16 | N17 | C12 | 0.2° | 0.5° |
| C16 | C15 | C14 | H12 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.1° | 0.0° |
| C16 | C15 | C14 | H11 | 179.8° | 180.0° |
| C15 | C16 | C18 | H13 | 57.3° | 119.5° |
| C15 | C16 | C18 | H14 | 177.3° | 120.5° |
| N17 | C12 | C11 | C13 | 179.5° | 179.7° |
| N17 | C12 | C13 | C14 | 0.3° | 0.3° |
| N17 | C12 | C11 | H8 | 50.6° | 59.7° |
| N17 | C12 | C11 | H9 | 171.5° | 60.3° |
| N17 | C12 | C13 | H10 | 179.7° | 179.8° |
| C15 | C14 | C13 | C12 | 0.2° | 0.0° |
| C15 | C14 | C13 | H11 | 180.0° | 180.0° |
| C15 | C14 | C13 | H10 | 179.8° | 180.0° |
| C11 | C12 | C13 | C14 | 179.8° | 180.0° |
| C12 | C11 | H8 | H9 | 121.3° | 120.0° |
| C11 | C12 | C13 | H10 | 0.2° | 0.0° |
| C12 | C13 | C14 | H10 | 180.0° | 180.0° |
| C13 | C12 | C11 | H8 | 129.8° | 120.0° |
| C13 | C12 | C11 | H9 | 9.0° | 120.0° |
| C12 | C13 | C14 | H11 | 179.8° | 180.0° |
| C6 | C5 | C4 | H4 | 179.9° | 180.0° |
| C13 | C14 | C15 | H12 | 179.9° | 179.9° |
| H1 | C1 | H2 | H3 | 120.0° | 120.0° |
| H4 | C4 | C5 | H5 | 0.1° | 0.0° |
| H5 | C5 | C6 | H6 | 0.3° | 0.0° |
| H10 | C13 | C14 | H11 | 0.2° | 0.0° |
| H11 | C14 | C15 | H12 | 0.2° | 0.0° |
| H13 | C18 | O19 | H15 | 60.0° | 60.1° |
| H14 | C18 | O19 | H15 | 60.0° | 59.9° |
