MVJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.38Å | Aromatic |
| C3 | C4 | doub | 1.39Å | 1.37Å | Aromatic |
| C3 | N21 | sing | 1.40Å | 1.40Å | |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C13 | sing | 1.51Å | 1.50Å | |
| C5 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | C8 | sing | 1.53Å | 1.52Å | |
| C7 | C12 | sing | 1.53Å | 1.52Å | |
| C8 | C9 | sing | 1.53Å | 1.52Å | |
| C9 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.52Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | C18 | sing | 1.53Å | 1.53Å | |
| C13 | C19 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | O16 | sing | 1.43Å | 1.43Å | |
| O16 | C17 | sing | 1.43Å | 1.43Å | |
| C17 | C18 | sing | 1.53Å | 1.53Å | |
| C19 | O20 | doub | 1.21Å | 1.23Å | |
| C19 | N21 | sing | 1.35Å | 1.38Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.09Å | 1.10Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C9 | H9 | sing | 1.09Å | 1.10Å | |
| C9 | H9A | sing | 1.09Å | 1.10Å | |
| C10 | H10 | sing | 1.09Å | 1.10Å | |
| C10 | H10A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| N21 | HN21 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.9° | 120.4° |
| C1 | C2 | C3 | 117.8° | 120.1° |
| C2 | C1 | H1 | 119.5° | 119.9° |
| C1 | C2 | H2 | 121.1° | 120.0° |
| C1 | C6 | C5 | 119.9° | 119.8° |
| C1 | C6 | C7 | 118.6° | 120.1° |
| C6 | C1 | H1 | 119.6° | 119.8° |
| C2 | C3 | C4 | 122.4° | 119.0° |
| C2 | C3 | N21 | 127.5° | 130.8° |
| C3 | C2 | H2 | 121.1° | 119.9° |
| C4 | C3 | N21 | 110.1° | 110.2° |
| C3 | C4 | C5 | 119.4° | 120.7° |
| C3 | C4 | C13 | 110.2° | 106.1° |
| C3 | N21 | C19 | 109.7° | 112.2° |
| C3 | N21 | HN21 | 125.1° | 123.9° |
| C5 | C4 | C13 | 130.4° | 133.2° |
| C4 | C5 | C6 | 119.5° | 120.0° |
| C4 | C5 | H5 | 120.2° | 120.0° |
| C4 | C13 | C14 | 112.3° | 110.5° |
| C4 | C13 | C18 | 111.8° | 110.6° |
| C4 | C13 | C19 | 100.9° | 104.5° |
| C5 | C6 | C7 | 121.5° | 120.1° |
| C6 | C5 | H5 | 120.2° | 120.0° |
| C6 | C7 | C8 | 110.5° | 109.5° |
| C6 | C7 | C12 | 111.8° | 109.5° |
| C6 | C7 | H7 | 107.7° | 109.5° |
| C8 | C7 | C12 | 111.9° | 109.5° |
| C7 | C8 | C9 | 113.4° | 109.5° |
| C8 | C7 | H7 | 107.4° | 109.5° |
| C7 | C8 | H8 | 108.5° | 109.5° |
| C7 | C8 | H8A | 108.5° | 109.5° |
| C7 | C12 | C11 | 110.5° | 109.5° |
| C12 | C7 | H7 | 107.3° | 109.4° |
| C7 | C12 | H12 | 109.2° | 109.5° |
| C7 | C12 | H12A | 109.2° | 109.5° |
| C8 | C9 | C10 | 113.2° | 109.5° |
| C9 | C8 | H8 | 108.5° | 109.4° |
| C9 | C8 | H8A | 108.5° | 109.5° |
| C8 | C9 | H9 | 108.5° | 109.5° |
| C8 | C9 | H9A | 108.5° | 109.5° |
| C9 | C10 | C11 | 112.6° | 109.5° |
| C10 | C9 | H9 | 108.5° | 109.5° |
| C10 | C9 | H9A | 108.5° | 109.5° |
| C9 | C10 | H10 | 108.7° | 109.5° |
| C9 | C10 | H10A | 108.7° | 109.5° |
| C10 | C11 | C12 | 111.7° | 109.5° |
| C11 | C10 | H10 | 108.7° | 109.5° |
| C11 | C10 | H10A | 108.7° | 109.5° |
| C10 | C11 | H11 | 108.9° | 109.5° |
| C10 | C11 | H11A | 108.9° | 109.5° |
| C12 | C11 | H11 | 108.9° | 109.5° |
| C12 | C11 | H11A | 108.9° | 109.4° |
| C11 | C12 | H12 | 109.2° | 109.5° |
| C11 | C12 | H12A | 109.2° | 109.5° |
| C14 | C13 | C18 | 112.8° | 110.3° |
| C14 | C13 | C19 | 109.7° | 110.4° |
| C13 | C14 | C15 | 112.0° | 109.2° |
| C13 | C14 | H14 | 108.8° | 109.5° |
| C13 | C14 | H14A | 108.9° | 109.5° |
| C18 | C13 | C19 | 108.6° | 110.4° |
| C13 | C18 | C17 | 112.0° | 109.2° |
| C13 | C18 | H18 | 108.8° | 109.5° |
| C13 | C18 | H18A | 108.8° | 109.5° |
| C13 | C19 | O20 | 126.2° | 126.5° |
| C13 | C19 | N21 | 108.9° | 106.9° |
| C14 | C15 | O16 | 110.8° | 109.3° |
| C15 | C14 | H14 | 108.9° | 109.5° |
| C15 | C14 | H14A | 108.8° | 109.5° |
| C14 | C15 | H15 | 109.1° | 109.5° |
| C14 | C15 | H15A | 109.1° | 109.5° |
| C15 | O16 | C17 | 111.8° | 114.2° |
| O16 | C15 | H15 | 109.1° | 109.5° |
| O16 | C15 | H15A | 109.1° | 109.5° |
| O16 | C17 | C18 | 109.3° | 109.3° |
| O16 | C17 | H17 | 109.5° | 109.5° |
| O16 | C17 | H17A | 109.5° | 109.5° |
| C18 | C17 | H17 | 109.5° | 109.5° |
| C18 | C17 | H17A | 109.5° | 109.5° |
| C17 | C18 | H18 | 108.8° | 109.5° |
| C17 | C18 | H18A | 108.8° | 109.6° |
| O20 | C19 | N21 | 124.9° | 126.5° |
| C19 | N21 | HN21 | 125.1° | 123.9° |
| H8 | C8 | H8A | 109.5° | 109.5° |
| H9 | C9 | H9A | 109.5° | 109.4° |
| H10 | C10 | H10A | 109.5° | 109.5° |
| H11 | C11 | H11A | 109.5° | 109.5° |
| H12 | C12 | H12A | 109.5° | 109.4° |
| H14 | C14 | H14A | 109.4° | 109.6° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H17 | C17 | H17A | 109.5° | 109.5° |
| H18 | C18 | H18A | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H1 | 180.0° | 179.8° |
| C1 | C2 | C3 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | C4 | 0.2° | 0.1° |
| C1 | C2 | C3 | N21 | 179.9° | 179.9° |
| C2 | C1 | C6 | C5 | 0.2° | 0.0° |
| C2 | C1 | C6 | C7 | 179.9° | 180.0° |
| C6 | C1 | C2 | C3 | 0.1° | 0.0° |
| C1 | C6 | C5 | C4 | 0.4° | 0.0° |
| C1 | C6 | C5 | C7 | 179.9° | 180.0° |
| C1 | C6 | C7 | C8 | 114.8° | 60.0° |
| C1 | C6 | C7 | C12 | 119.8° | 60.0° |
| C6 | C1 | C2 | H2 | 180.0° | 180.0° |
| C1 | C6 | C5 | H5 | 179.6° | 180.0° |
| C1 | C6 | C7 | H7 | 2.2° | 180.0° |
| C2 | C3 | C4 | N21 | 179.9° | 180.0° |
| C2 | C3 | C4 | C5 | 0.5° | 0.1° |
| C2 | C3 | C4 | C13 | 179.6° | 179.9° |
| C2 | C3 | N21 | C19 | 178.1° | 179.9° |
| C3 | C2 | C1 | H1 | 180.0° | 179.7° |
| C2 | C3 | N21 | HN21 | 1.9° | 0.1° |
| C3 | C4 | C5 | C13 | 178.9° | 180.0° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| C3 | C4 | C13 | C14 | 119.0° | 118.7° |
| C3 | C4 | C13 | C18 | 113.0° | 119.0° |
| C3 | C4 | C13 | C19 | 2.3° | 0.1° |
| C4 | C3 | N21 | C19 | 1.8° | 0.0° |
| C4 | C3 | C2 | H2 | 179.8° | 179.9° |
| C3 | C4 | C5 | H5 | 179.4° | 180.0° |
| C4 | C3 | N21 | HN21 | 178.2° | 179.9° |
| N21 | C3 | C4 | C5 | 179.6° | 179.9° |
| N21 | C3 | C4 | C13 | 0.5° | 0.1° |
| C3 | N21 | C19 | C13 | 3.3° | 0.1° |
| C3 | N21 | C19 | O20 | 177.5° | 180.0° |
| C3 | N21 | C19 | HN21 | 180.0° | 180.0° |
| N21 | C3 | C2 | H2 | 0.1° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 179.6° | 180.0° |
| C5 | C4 | C13 | C14 | 62.0° | 61.3° |
| C5 | C4 | C13 | C18 | 66.0° | 61.1° |
| C5 | C4 | C13 | C19 | 178.7° | 179.9° |
| C13 | C4 | C5 | C6 | 179.5° | 179.9° |
| C4 | C13 | C14 | C18 | 127.4° | 122.6° |
| C4 | C13 | C14 | C19 | 111.3° | 115.1° |
| C4 | C13 | C18 | C19 | 110.5° | 115.2° |
| C4 | C13 | C14 | C15 | 84.3° | 178.3° |
| C4 | C13 | C18 | C17 | 83.0° | 178.2° |
| C4 | C13 | C19 | O20 | 177.5° | 180.0° |
| C4 | C13 | C19 | N21 | 3.4° | 0.1° |
| C13 | C4 | C5 | H5 | 0.5° | 0.1° |
| C4 | C13 | C14 | H14 | 36.1° | 58.4° |
| C4 | C13 | C14 | H14A | 155.3° | 61.8° |
| C4 | C13 | C18 | H18 | 156.6° | 61.8° |
| C4 | C13 | C18 | H18A | 37.4° | 58.2° |
| C5 | C6 | C7 | C8 | 65.3° | 120.0° |
| C5 | C6 | C7 | C12 | 60.1° | 120.0° |
| C5 | C6 | C1 | H1 | 179.9° | 179.8° |
| C5 | C6 | C7 | H7 | 177.7° | 0.0° |
| C6 | C7 | C8 | C12 | 125.3° | 120.0° |
| C6 | C7 | C8 | H7 | 117.2° | 120.0° |
| C6 | C7 | C12 | H7 | 117.9° | 120.0° |
| C6 | C7 | C8 | C9 | 176.8° | 180.0° |
| C6 | C7 | C12 | C11 | 179.4° | 180.0° |
| C7 | C6 | C1 | H1 | 0.0° | 0.2° |
| C7 | C6 | C5 | H5 | 0.3° | 0.0° |
| C6 | C7 | C8 | H8 | 62.7° | 60.0° |
| C6 | C7 | C8 | H8A | 56.2° | 60.0° |
| C6 | C7 | C12 | H12 | 60.5° | 60.0° |
| C6 | C7 | C12 | H12A | 59.2° | 60.0° |
| C8 | C7 | C12 | H7 | 117.5° | 120.0° |
| C7 | C8 | C9 | H8 | 120.6° | 120.0° |
| C7 | C8 | C9 | H8A | 120.6° | 120.0° |
| C7 | C8 | C9 | C10 | 47.5° | 60.0° |
| C8 | C7 | C12 | C11 | 56.0° | 60.0° |
| C7 | C8 | H8 | H8A | 118.2° | 120.0° |
| C7 | C8 | C9 | H9 | 73.1° | 60.0° |
| C7 | C8 | C9 | H9A | 168.1° | 180.0° |
| C8 | C7 | C12 | H12 | 64.2° | 60.0° |
| C8 | C7 | C12 | H12A | 176.1° | 180.0° |
| C12 | C7 | C8 | C9 | 51.4° | 60.0° |
| C7 | C12 | C11 | C10 | 57.2° | 60.0° |
| C7 | C12 | C11 | H12 | 120.1° | 120.0° |
| C7 | C12 | C11 | H12A | 120.2° | 120.0° |
| C12 | C7 | C8 | H8 | 172.0° | 180.0° |
| C12 | C7 | C8 | H8A | 69.2° | 60.0° |
| C7 | C12 | C11 | H11 | 63.1° | 60.0° |
| C7 | C12 | C11 | H11A | 177.5° | 180.0° |
| C7 | C12 | H12 | H12A | 119.6° | 120.0° |
| C8 | C9 | C10 | H9 | 120.5° | 120.0° |
| C8 | C9 | C10 | H9A | 120.5° | 120.0° |
| C8 | C9 | C10 | C11 | 48.4° | 60.0° |
| C9 | C8 | C7 | H7 | 66.1° | 60.0° |
| C9 | C8 | H8 | H8A | 118.2° | 120.0° |
| C8 | C9 | H9 | H9A | 118.3° | 120.0° |
| C8 | C9 | C10 | H10 | 168.9° | 180.0° |
| C8 | C9 | C10 | H10A | 72.1° | 60.0° |
| C9 | C10 | C11 | H10 | 120.5° | 120.0° |
| C9 | C10 | C11 | H10A | 120.5° | 120.0° |
| C9 | C10 | C11 | C12 | 53.7° | 60.0° |
| C10 | C9 | C8 | H8 | 168.0° | 180.0° |
| C10 | C9 | C8 | H8A | 73.1° | 60.0° |
| C10 | C9 | H9 | H9A | 118.3° | 120.0° |
| C9 | C10 | H10 | H10A | 118.5° | 120.0° |
| C9 | C10 | C11 | H11 | 66.7° | 60.0° |
| C9 | C10 | C11 | H11A | 174.0° | 180.0° |
| C10 | C11 | C12 | H11 | 120.3° | 120.0° |
| C10 | C11 | C12 | H11A | 120.3° | 120.0° |
| C11 | C10 | C9 | H9 | 72.1° | 60.0° |
| C11 | C10 | C9 | H9A | 169.0° | 180.0° |
| C11 | C10 | H10 | H10A | 118.6° | 120.0° |
| C10 | C11 | H11 | H11A | 119.0° | 120.0° |
| C10 | C11 | C12 | H12 | 62.9° | 60.0° |
| C10 | C11 | C12 | H12A | 177.4° | 179.9° |
| C11 | C12 | C7 | H7 | 61.5° | 60.0° |
| C12 | C11 | C10 | H10 | 174.1° | 180.0° |
| C12 | C11 | C10 | H10A | 66.8° | 60.0° |
| C12 | C11 | H11 | H11A | 119.0° | 120.0° |
| C11 | C12 | H12 | H12A | 119.5° | 120.0° |
| C14 | C13 | C18 | C19 | 121.8° | 122.3° |
| C13 | C14 | C15 | H14 | 120.4° | 119.9° |
| C13 | C14 | C15 | H14A | 120.4° | 119.9° |
| C13 | C14 | C15 | O16 | 51.8° | 56.8° |
| C14 | C13 | C18 | C17 | 44.6° | 55.7° |
| C14 | C13 | C19 | O20 | 58.8° | 61.2° |
| C14 | C13 | C19 | N21 | 122.0° | 118.7° |
| C13 | C14 | H14 | H14A | 118.8° | 120.1° |
| C13 | C14 | C15 | H15 | 68.4° | 176.7° |
| C13 | C14 | C15 | H15A | 172.0° | 63.2° |
| C14 | C13 | C18 | H18 | 75.7° | 175.6° |
| C14 | C13 | C18 | H18A | 165.0° | 64.3° |
| C18 | C13 | C14 | C15 | 43.1° | 55.7° |
| C13 | C18 | C17 | O16 | 54.2° | 56.8° |
| C13 | C18 | C17 | H18 | 120.4° | 119.9° |
| C13 | C18 | C17 | H18A | 120.4° | 120.0° |
| C18 | C13 | C19 | O20 | 64.9° | 61.0° |
| C18 | C13 | C19 | N21 | 114.3° | 119.1° |
| C18 | C13 | C14 | H14 | 163.5° | 64.2° |
| C18 | C13 | C14 | H14A | 77.3° | 175.6° |
| C13 | C18 | C17 | H17 | 65.8° | 176.8° |
| C13 | C18 | C17 | H17A | 174.2° | 63.2° |
| C13 | C18 | H18 | H18A | 118.9° | 120.1° |
| C19 | C13 | C14 | C15 | 164.3° | 66.6° |
| C19 | C13 | C18 | C17 | 166.5° | 66.6° |
| C13 | C19 | O20 | N21 | 179.1° | 179.9° |
| C19 | C13 | C14 | H14 | 75.3° | 173.5° |
| C19 | C13 | C14 | H14A | 43.9° | 53.3° |
| C19 | C13 | C18 | H18 | 46.1° | 53.3° |
| C19 | C13 | C18 | H18A | 73.1° | 173.4° |
| C13 | C19 | N21 | HN21 | 176.7° | 180.0° |
| C14 | C15 | O16 | H15 | 120.2° | 120.0° |
| C14 | C15 | O16 | H15A | 120.2° | 119.9° |
| C14 | C15 | O16 | C17 | 64.1° | 61.6° |
| C15 | C14 | H14 | H14A | 118.9° | 120.2° |
| C14 | C15 | H15 | H15A | 119.4° | 120.1° |
| C15 | O16 | C17 | C18 | 64.9° | 61.6° |
| O16 | C15 | C14 | H14 | 172.2° | 63.1° |
| O16 | C15 | C14 | H14A | 68.6° | 176.7° |
| O16 | C15 | H15 | H15A | 119.4° | 120.1° |
| C15 | O16 | C17 | H17 | 55.1° | 178.4° |
| C15 | O16 | C17 | H17A | 175.1° | 58.4° |
| O16 | C17 | C18 | H17 | 120.0° | 120.0° |
| O16 | C17 | C18 | H17A | 120.0° | 120.0° |
| C17 | O16 | C15 | H15 | 56.1° | 178.4° |
| C17 | O16 | C15 | H15A | 175.7° | 58.3° |
| O16 | C17 | H17 | H17A | 120.1° | 120.1° |
| O16 | C17 | C18 | H18 | 66.1° | 176.7° |
| O16 | C17 | C18 | H18A | 174.7° | 63.2° |
| C18 | C17 | H17 | H17A | 120.1° | 120.1° |
| C17 | C18 | H18 | H18A | 118.8° | 120.1° |
| O20 | C19 | N21 | HN21 | 2.5° | 0.1° |
| H1 | C1 | C2 | H2 | 0.0° | 0.3° |
| H7 | C7 | C8 | H8 | 54.5° | 60.0° |
| H7 | C7 | C8 | H8A | 173.3° | 180.0° |
| H7 | C7 | C12 | H12 | 178.3° | 180.0° |
| H7 | C7 | C12 | H12A | 58.6° | 60.0° |
| H8 | C8 | C9 | H9 | 47.5° | 60.0° |
| H8 | C8 | C9 | H9A | 71.4° | 60.0° |
| H8A | C8 | C9 | H9 | 166.4° | 179.9° |
| H8A | C8 | C9 | H9A | 47.5° | 60.0° |
| H9 | C9 | C10 | H10 | 48.3° | 60.0° |
| H9 | C9 | C10 | H10A | 167.4° | 180.0° |
| H9A | C9 | C10 | H10 | 70.6° | 60.0° |
| H9A | C9 | C10 | H10A | 48.5° | 60.1° |
| H10 | C10 | C11 | H11 | 53.8° | 60.0° |
| H10 | C10 | C11 | H11A | 65.6° | 60.1° |
| H10A | C10 | C11 | H11 | 172.9° | 180.0° |
| H10A | C10 | C11 | H11A | 53.5° | 60.0° |
| H11 | C11 | C12 | H12 | 176.7° | 179.9° |
| H11 | C11 | C12 | H12A | 57.1° | 60.0° |
| H11A | C11 | C12 | H12 | 57.4° | 60.0° |
| H11A | C11 | C12 | H12A | 62.3° | 59.9° |
| H14 | C14 | C15 | H15 | 52.0° | 56.8° |
| H14 | C14 | C15 | H15A | 67.6° | 176.9° |
| H14A | C14 | C15 | H15 | 171.2° | 63.4° |
| H14A | C14 | C15 | H15A | 51.6° | 56.7° |
| H17 | C17 | C18 | H18 | 173.9° | 63.3° |
| H17 | C17 | C18 | H18A | 54.7° | 56.8° |
| H17A | C17 | C18 | H18 | 53.8° | 56.7° |
| H17A | C17 | C18 | H18A | 65.4° | 176.8° |
