JV1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O21 | C22 | sing | 1.44Å | 1.44Å | |
| O21 | C16 | sing | 1.36Å | 1.37Å | |
| C22 | O20 | sing | 1.44Å | 1.45Å | |
| C15 | C16 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.38Å | Aromatic |
| O20 | C17 | sing | 1.37Å | 1.37Å | |
| C14 | C13 | doub | 1.40Å | 1.41Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.40Å | Aromatic |
| C13 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.47Å | 1.47Å | |
| C11 | C12 | doub | 1.35Å | 1.33Å | |
| C11 | C1 | sing | 1.42Å | 1.48Å | |
| O19 | C1 | doub | 1.22Å | 1.22Å | |
| C1 | C2 | sing | 1.48Å | 1.49Å | |
| O10 | N8 | sing | 1.22Å | 1.23Å | |
| C3 | C2 | doub | 1.40Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C2 | C7 | sing | 1.40Å | 1.40Å | Aromatic |
| N8 | C4 | sing | 1.48Å | 1.42Å | |
| N8 | O9 | doub | 1.22Å | 1.41Å | |
| C4 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C7 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.41Å | Aromatic |
| C3 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C7 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.08Å | 1.08Å | |
| C12 | H6 | sing | 1.08Å | 1.08Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C22 | H10 | sing | 1.09Å | 1.10Å | |
| C22 | H12 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | O21 | C16 | 108.6° | 105.5° |
| O21 | C22 | O20 | 104.0° | 103.8° |
| O21 | C22 | H10 | 110.8° | 110.6° |
| O21 | C22 | H12 | 110.8° | 110.6° |
| O21 | C16 | C15 | 127.5° | 131.3° |
| O21 | C16 | C17 | 109.9° | 108.6° |
| C22 | O20 | C17 | 109.2° | 105.5° |
| O20 | C22 | H10 | 110.8° | 110.5° |
| O20 | C22 | H12 | 110.8° | 110.6° |
| C16 | C15 | C14 | 116.4° | 120.3° |
| C15 | C16 | C17 | 122.6° | 120.1° |
| C16 | C15 | H8 | 121.8° | 119.9° |
| C15 | C14 | C13 | 120.9° | 120.0° |
| C15 | C14 | H7 | 119.5° | 120.0° |
| C14 | C15 | H8 | 121.8° | 119.8° |
| C16 | C17 | O20 | 108.2° | 108.6° |
| C16 | C17 | C18 | 122.1° | 120.1° |
| O20 | C17 | C18 | 129.6° | 131.4° |
| C14 | C13 | C18 | 122.1° | 119.8° |
| C14 | C13 | C12 | 117.9° | 120.1° |
| C13 | C14 | H7 | 119.5° | 120.0° |
| C17 | C18 | C13 | 115.8° | 119.9° |
| C17 | C18 | H9 | 122.1° | 120.1° |
| C18 | C13 | C12 | 119.9° | 120.1° |
| C13 | C18 | H9 | 122.1° | 120.0° |
| C13 | C12 | C11 | 120.0° | 120.0° |
| C13 | C12 | H6 | 120.0° | 120.0° |
| C12 | C11 | C1 | 119.1° | 120.0° |
| C12 | C11 | H5 | 120.4° | 119.9° |
| C11 | C12 | H6 | 120.0° | 119.9° |
| C11 | C1 | O19 | 120.5° | 120.1° |
| C11 | C1 | C2 | 120.9° | 120.0° |
| C1 | C11 | H5 | 120.5° | 120.1° |
| O19 | C1 | C2 | 118.6° | 120.0° |
| C1 | C2 | C3 | 116.1° | 120.2° |
| C1 | C2 | C7 | 121.9° | 120.2° |
| O10 | N8 | C4 | 120.6° | 119.9° |
| O10 | N8 | O9 | 118.5° | 120.1° |
| C2 | C3 | C4 | 120.2° | 119.9° |
| C3 | C2 | C7 | 122.0° | 119.7° |
| C2 | C3 | H1 | 119.9° | 120.0° |
| C3 | C4 | N8 | 119.9° | 119.9° |
| C3 | C4 | C5 | 117.9° | 120.1° |
| C4 | C3 | H1 | 119.9° | 120.1° |
| C2 | C7 | C6 | 118.4° | 119.9° |
| C2 | C7 | H4 | 120.8° | 120.1° |
| C4 | N8 | O9 | 120.9° | 120.0° |
| N8 | C4 | C5 | 122.2° | 120.0° |
| C4 | C5 | C6 | 121.7° | 120.4° |
| C4 | C5 | H2 | 119.1° | 119.8° |
| C7 | C6 | C5 | 119.8° | 120.1° |
| C7 | C6 | H3 | 120.1° | 119.9° |
| C6 | C7 | H4 | 120.8° | 120.0° |
| C6 | C5 | H2 | 119.1° | 119.8° |
| C5 | C6 | H3 | 120.1° | 120.0° |
| H10 | C22 | H12 | 109.4° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O21 | C22 | O20 | H10 | 119.2° | 118.6° |
| O21 | C22 | O20 | H12 | 119.1° | 118.6° |
| C22 | O21 | C16 | C15 | 179.6° | 162.7° |
| C22 | O21 | C16 | C17 | 1.1° | 17.4° |
| O21 | C22 | O20 | C17 | 2.1° | 27.2° |
| O21 | C22 | H10 | H12 | 122.5° | 122.8° |
| C16 | O21 | C22 | O20 | 1.9° | 27.3° |
| O21 | C16 | C15 | C17 | 179.2° | 179.9° |
| O21 | C16 | C15 | C14 | 178.7° | 179.9° |
| O21 | C16 | C17 | O20 | 0.2° | 0.1° |
| O21 | C16 | C17 | C18 | 179.0° | 180.0° |
| O21 | C16 | C15 | H8 | 1.3° | 0.1° |
| C16 | O21 | C22 | H10 | 121.1° | 91.3° |
| C16 | O21 | C22 | H12 | 117.3° | 145.9° |
| C22 | O20 | C17 | C16 | 1.5° | 17.3° |
| C22 | O20 | C17 | C18 | 177.7° | 162.7° |
| O20 | C22 | H10 | H12 | 122.5° | 122.8° |
| C16 | C15 | C14 | H8 | 180.0° | 180.0° |
| C15 | C16 | C17 | O20 | 179.1° | 180.0° |
| C16 | C15 | C14 | C13 | 1.2° | 0.0° |
| C15 | C16 | C17 | C18 | 1.7° | 0.0° |
| C16 | C15 | C14 | H7 | 178.8° | 180.0° |
| C14 | C15 | C16 | C17 | 2.1° | 0.0° |
| C15 | C14 | C13 | H7 | 180.0° | 179.9° |
| C15 | C14 | C13 | C18 | 0.1° | 0.0° |
| C15 | C14 | C13 | C12 | 179.7° | 179.7° |
| C16 | C17 | O20 | C18 | 179.2° | 179.9° |
| C16 | C17 | C18 | C13 | 0.2° | 0.1° |
| C17 | C16 | C15 | H8 | 177.9° | 180.0° |
| C16 | C17 | C18 | H9 | 179.8° | 179.7° |
| O20 | C17 | C18 | C13 | 179.2° | 180.0° |
| O20 | C17 | C18 | H9 | 0.8° | 0.3° |
| C17 | O20 | C22 | H10 | 121.2° | 91.4° |
| C17 | O20 | C22 | H12 | 117.1° | 145.8° |
| C14 | C13 | C18 | C17 | 0.7° | 0.1° |
| C14 | C13 | C18 | C12 | 179.6° | 179.7° |
| C14 | C13 | C12 | C11 | 74.5° | 0.3° |
| C14 | C13 | C12 | H6 | 105.5° | 179.7° |
| C13 | C14 | C15 | H8 | 178.8° | 180.0° |
| C14 | C13 | C18 | H9 | 179.3° | 179.7° |
| C17 | C18 | C13 | H9 | 180.0° | 179.7° |
| C17 | C18 | C13 | C12 | 179.8° | 179.7° |
| C18 | C13 | C12 | C11 | 105.9° | 180.0° |
| C18 | C13 | C12 | H6 | 74.1° | 0.0° |
| C18 | C13 | C14 | H7 | 179.9° | 180.0° |
| C13 | C12 | C11 | H6 | 180.0° | 180.0° |
| C13 | C12 | C11 | C1 | 177.8° | 180.0° |
| C13 | C12 | C11 | H5 | 2.2° | 0.0° |
| C12 | C13 | C14 | H7 | 0.3° | 0.4° |
| C12 | C13 | C18 | H9 | 0.3° | 0.0° |
| C12 | C11 | C1 | H5 | 180.0° | 179.9° |
| C12 | C11 | C1 | O19 | 95.8° | 0.3° |
| C12 | C11 | C1 | C2 | 84.6° | 180.0° |
| C11 | C1 | O19 | C2 | 179.6° | 179.7° |
| C11 | C1 | C2 | C3 | 90.8° | 179.7° |
| C11 | C1 | C2 | C7 | 91.4° | 0.1° |
| C1 | C11 | C12 | H6 | 2.2° | 0.1° |
| O19 | C1 | C2 | C3 | 88.8° | 0.0° |
| O19 | C1 | C2 | C7 | 89.0° | 179.7° |
| O19 | C1 | C11 | H5 | 84.2° | 179.7° |
| C1 | C2 | C3 | C7 | 177.8° | 179.8° |
| C1 | C2 | C3 | C4 | 179.5° | 180.0° |
| C1 | C2 | C7 | C6 | 179.8° | 179.7° |
| C1 | C2 | C3 | H1 | 0.5° | 0.1° |
| C1 | C2 | C7 | H4 | 0.2° | 0.1° |
| C2 | C1 | C11 | H5 | 95.4° | 0.1° |
| O10 | N8 | C4 | C3 | 58.6° | 180.0° |
| O10 | N8 | C4 | O9 | 178.8° | 179.9° |
| O10 | N8 | C4 | C5 | 121.4° | 0.0° |
| C2 | C3 | C4 | H1 | 180.0° | 179.9° |
| C2 | C3 | C4 | N8 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.2° | 0.0° |
| C3 | C2 | C7 | C6 | 2.6° | 0.5° |
| C3 | C2 | C7 | H4 | 177.4° | 179.7° |
| C4 | C3 | C2 | C7 | 1.7° | 0.2° |
| C3 | C4 | N8 | C5 | 179.9° | 180.0° |
| C3 | C4 | N8 | O9 | 120.2° | 0.1° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | H2 | 179.7° | 180.0° |
| C2 | C7 | C6 | H4 | 180.0° | 179.8° |
| C2 | C7 | C6 | C5 | 2.0° | 0.5° |
| C7 | C2 | C3 | H1 | 178.3° | 179.8° |
| C2 | C7 | C6 | H3 | 178.0° | 179.8° |
| N8 | C4 | C5 | C6 | 179.6° | 180.0° |
| N8 | C4 | C3 | H1 | 0.2° | 0.1° |
| N8 | C4 | C5 | H2 | 0.3° | 0.0° |
| O9 | N8 | C4 | C5 | 59.8° | 179.9° |
| C4 | C5 | C6 | C7 | 0.6° | 0.2° |
| C4 | C5 | C6 | H2 | 180.0° | 180.0° |
| C5 | C4 | C3 | H1 | 179.8° | 179.9° |
| C4 | C5 | C6 | H3 | 179.4° | 180.0° |
| C7 | C6 | C5 | H3 | 180.0° | 179.8° |
| C7 | C6 | C5 | H2 | 179.4° | 179.7° |
| C5 | C6 | C7 | H4 | 178.0° | 179.7° |
| H2 | C5 | C6 | H3 | 0.6° | 0.0° |
| H3 | C6 | C7 | H4 | 2.0° | 0.1° |
| H5 | C11 | C12 | H6 | 177.8° | 180.0° |
| H7 | C14 | C15 | H8 | 1.2° | 0.1° |
