JVQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O8 | C7 | sing | 1.37Å | 1.36Å | |
| O8 | C9 | sing | 1.44Å | 1.44Å | |
| C6 | C7 | doub | 1.38Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.40Å | Aromatic |
| C7 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | O10 | sing | 1.44Å | 1.44Å | |
| C4 | C5 | sing | 1.50Å | 1.51Å | |
| C4 | N3 | sing | 1.46Å | 1.48Å | |
| C5 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | N3 | sing | 1.47Å | 1.47Å | |
| C2 | C1 | sing | 1.53Å | 1.54Å | |
| N3 | C17 | sing | 1.35Å | 1.36Å | |
| C11 | O10 | sing | 1.37Å | 1.36Å | |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N14 | sing | 1.40Å | 1.41Å | |
| C17 | C16 | sing | 1.50Å | 1.51Å | |
| C17 | O18 | doub | 1.21Å | 1.22Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | N14 | sing | 1.46Å | 1.46Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C2 | H4 | sing | 1.09Å | 1.10Å | |
| C2 | H5 | sing | 1.09Å | 1.10Å | |
| C4 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C6 | H8 | sing | 1.08Å | 1.08Å | |
| C12 | H9 | sing | 1.08Å | 1.08Å | |
| C15 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.09Å | 1.10Å | |
| C16 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| N14 | H16 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C7 | O8 | C9 | 106.9° | 105.5° |
| O8 | C7 | C6 | 131.2° | 131.5° |
| O8 | C7 | C11 | 109.4° | 108.5° |
| O8 | C9 | O10 | 105.3° | 103.8° |
| O8 | C9 | H14 | 110.5° | 110.6° |
| O8 | C9 | H15 | 110.5° | 110.6° |
| C7 | C6 | C5 | 120.7° | 120.2° |
| C6 | C7 | C11 | 119.4° | 120.0° |
| C7 | C6 | H8 | 119.7° | 119.9° |
| C6 | C5 | C4 | 118.4° | 119.8° |
| C6 | C5 | C13 | 119.6° | 119.8° |
| C5 | C6 | H8 | 119.6° | 119.9° |
| C7 | C11 | O10 | 109.1° | 108.7° |
| C7 | C11 | C12 | 120.3° | 119.8° |
| C9 | O10 | C11 | 107.3° | 105.5° |
| O10 | C9 | H14 | 110.5° | 110.6° |
| O10 | C9 | H15 | 110.5° | 110.5° |
| C5 | C4 | N3 | 110.1° | 110.0° |
| C4 | C5 | C13 | 121.9° | 120.4° |
| C5 | C4 | H6 | 109.3° | 109.4° |
| C5 | C4 | H7 | 109.3° | 109.4° |
| C4 | N3 | C2 | 117.5° | 119.7° |
| C4 | N3 | C17 | 123.0° | 120.5° |
| N3 | C4 | H6 | 109.3° | 109.4° |
| N3 | C4 | H7 | 109.3° | 109.4° |
| C5 | C13 | C12 | 119.2° | 120.1° |
| C5 | C13 | N14 | 122.6° | 119.9° |
| N3 | C2 | C1 | 110.3° | 109.5° |
| C2 | N3 | C17 | 118.9° | 119.7° |
| N3 | C2 | H4 | 109.3° | 109.5° |
| N3 | C2 | H5 | 109.3° | 109.5° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H2 | 109.5° | 109.4° |
| C2 | C1 | H3 | 109.5° | 109.5° |
| C1 | C2 | H4 | 109.3° | 109.5° |
| C1 | C2 | H5 | 109.2° | 109.4° |
| N3 | C17 | C16 | 122.7° | 120.5° |
| N3 | C17 | O18 | 119.3° | 119.7° |
| O10 | C11 | C12 | 130.6° | 131.5° |
| C11 | C12 | C13 | 120.7° | 120.0° |
| C11 | C12 | H9 | 119.7° | 120.0° |
| C12 | C13 | N14 | 118.1° | 120.0° |
| C13 | C12 | H9 | 119.6° | 120.0° |
| C13 | N14 | C15 | 124.7° | 120.2° |
| C13 | N14 | H16 | 105.5° | 119.9° |
| C16 | C17 | O18 | 118.0° | 119.7° |
| C17 | C16 | C15 | 114.0° | 110.0° |
| C17 | C16 | H12 | 108.3° | 109.4° |
| C17 | C16 | H13 | 108.3° | 109.3° |
| C16 | C15 | N14 | 114.2° | 109.9° |
| C16 | C15 | H10 | 108.3° | 109.3° |
| C16 | C15 | H11 | 108.3° | 109.3° |
| C15 | C16 | H12 | 108.3° | 109.4° |
| C15 | C16 | H13 | 108.3° | 109.4° |
| N14 | C15 | H10 | 108.2° | 109.4° |
| N14 | C15 | H11 | 108.2° | 109.4° |
| C15 | N14 | H16 | 105.5° | 119.9° |
| H1 | C1 | H2 | 109.4° | 109.4° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H4 | C2 | H5 | 109.5° | 109.5° |
| H6 | C4 | H7 | 109.5° | 109.3° |
| H10 | C15 | H11 | 109.5° | 109.4° |
| H12 | C16 | H13 | 109.5° | 109.4° |
| H14 | C9 | H15 | 109.5° | 110.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O8 | C7 | C6 | C11 | 179.4° | 179.9° |
| O8 | C7 | C6 | C5 | 180.0° | 179.9° |
| C7 | O8 | C9 | O10 | 13.8° | 27.2° |
| O8 | C7 | C11 | O10 | 0.4° | 0.1° |
| O8 | C7 | C11 | C12 | 179.4° | 180.0° |
| O8 | C7 | C6 | H8 | 0.0° | 0.1° |
| C7 | O8 | C9 | H14 | 105.6° | 145.8° |
| C7 | O8 | C9 | H15 | 133.1° | 91.4° |
| C9 | O8 | C7 | C6 | 171.5° | 162.6° |
| C9 | O8 | C7 | C11 | 9.0° | 17.3° |
| O8 | C9 | O10 | H14 | 119.4° | 118.6° |
| O8 | C9 | O10 | H15 | 119.3° | 118.6° |
| O8 | C9 | O10 | C11 | 13.6° | 27.1° |
| O8 | C9 | H14 | H15 | 121.9° | 122.8° |
| C7 | C6 | C5 | H8 | 180.0° | 179.9° |
| C7 | C6 | C5 | C4 | 178.5° | 179.9° |
| C7 | C6 | C5 | C13 | 0.9° | 0.1° |
| C6 | C7 | C11 | O10 | 179.9° | 179.9° |
| C6 | C7 | C11 | C12 | 0.2° | 0.1° |
| C5 | C6 | C7 | C11 | 0.6° | 0.0° |
| C6 | C5 | C4 | C13 | 177.5° | 179.9° |
| C6 | C5 | C4 | N3 | 120.4° | 91.5° |
| C6 | C5 | C13 | C12 | 0.5° | 0.1° |
| C6 | C5 | C13 | N14 | 177.0° | 179.9° |
| C6 | C5 | C4 | H6 | 0.4° | 28.7° |
| C6 | C5 | C4 | H7 | 119.5° | 148.4° |
| C7 | C11 | O10 | C9 | 8.5° | 17.2° |
| C7 | C11 | O10 | C12 | 179.7° | 180.0° |
| C7 | C11 | C12 | C13 | 0.5° | 0.1° |
| C11 | C7 | C6 | H8 | 179.4° | 179.9° |
| C7 | C11 | C12 | H9 | 179.5° | 179.9° |
| C9 | O10 | C11 | C12 | 171.8° | 162.7° |
| O10 | C9 | H14 | H15 | 121.9° | 122.8° |
| C5 | C4 | N3 | H6 | 120.1° | 120.2° |
| C5 | C4 | N3 | H7 | 120.1° | 120.2° |
| C5 | C4 | N3 | C2 | 74.2° | 87.0° |
| C5 | C4 | N3 | C17 | 96.6° | 93.0° |
| C4 | C5 | C13 | C12 | 178.0° | 179.8° |
| C4 | C5 | C13 | N14 | 0.5° | 0.2° |
| C5 | C4 | H6 | H7 | 119.7° | 119.7° |
| C4 | C5 | C6 | H8 | 1.5° | 0.2° |
| N3 | C4 | C5 | C13 | 57.1° | 88.4° |
| C4 | N3 | C2 | C17 | 171.2° | 180.0° |
| C4 | N3 | C2 | C1 | 96.2° | 90.0° |
| C4 | N3 | C17 | C16 | 1.0° | 0.1° |
| C4 | N3 | C17 | O18 | 179.1° | 179.9° |
| C4 | N3 | C2 | H4 | 23.9° | 30.0° |
| C4 | N3 | C2 | H5 | 143.7° | 150.0° |
| N3 | C4 | H6 | H7 | 119.7° | 119.7° |
| C5 | C13 | C12 | C11 | 0.2° | 0.0° |
| C5 | C13 | C12 | N14 | 177.7° | 179.9° |
| C5 | C13 | N14 | C15 | 47.3° | 75.7° |
| C13 | C5 | C4 | H6 | 177.1° | 151.4° |
| C13 | C5 | C4 | H7 | 63.0° | 31.7° |
| C13 | C5 | C6 | H8 | 179.1° | 179.9° |
| C5 | C13 | C12 | H9 | 179.8° | 180.0° |
| C5 | C13 | N14 | H16 | 169.4° | 104.4° |
| N3 | C2 | C1 | H4 | 120.1° | 120.0° |
| N3 | C2 | C1 | H5 | 120.1° | 120.0° |
| C2 | N3 | C17 | C16 | 171.7° | 179.9° |
| C2 | N3 | C17 | O18 | 8.4° | 0.1° |
| N3 | C2 | C1 | H1 | 180.0° | 179.9° |
| N3 | C2 | C1 | H2 | 60.0° | 60.0° |
| N3 | C2 | C1 | H3 | 60.0° | 60.0° |
| N3 | C2 | H4 | H5 | 119.6° | 120.0° |
| C2 | N3 | C4 | H6 | 45.9° | 33.2° |
| C2 | N3 | C4 | H7 | 165.7° | 152.8° |
| C1 | C2 | N3 | C17 | 75.0° | 90.0° |
| C2 | C1 | H1 | H2 | 120.0° | 119.9° |
| C2 | C1 | H1 | H3 | 120.0° | 120.1° |
| C2 | C1 | H2 | H3 | 120.0° | 120.0° |
| C1 | C2 | H4 | H5 | 119.6° | 120.0° |
| N3 | C17 | C16 | O18 | 179.9° | 180.0° |
| N3 | C17 | C16 | C15 | 55.7° | 78.5° |
| C17 | N3 | C2 | H4 | 164.9° | 150.0° |
| C17 | N3 | C2 | H5 | 45.1° | 30.0° |
| C17 | N3 | C4 | H6 | 143.3° | 146.8° |
| C17 | N3 | C4 | H7 | 23.5° | 27.2° |
| N3 | C17 | C16 | H12 | 176.3° | 41.6° |
| N3 | C17 | C16 | H13 | 65.0° | 161.4° |
| O10 | C11 | C12 | C13 | 179.8° | 179.9° |
| O10 | C11 | C12 | H9 | 0.2° | 0.1° |
| C11 | O10 | C9 | H14 | 105.8° | 145.7° |
| C11 | O10 | C9 | H15 | 132.9° | 91.5° |
| C11 | C12 | C13 | H9 | 180.0° | 180.0° |
| C11 | C12 | C13 | N14 | 177.8° | 179.9° |
| C12 | C13 | N14 | C15 | 135.2° | 104.4° |
| C12 | C13 | N14 | H16 | 13.1° | 75.6° |
| C13 | N14 | C15 | C16 | 101.0° | 96.1° |
| C13 | N14 | C15 | H16 | 122.1° | 180.0° |
| N14 | C13 | C12 | H9 | 2.2° | 0.0° |
| C13 | N14 | C15 | H10 | 138.3° | 24.0° |
| C13 | N14 | C15 | H11 | 19.7° | 143.8° |
| C17 | C16 | C15 | H12 | 120.7° | 120.1° |
| C17 | C16 | C15 | H13 | 120.7° | 120.0° |
| C17 | C16 | C15 | N14 | 16.6° | 94.1° |
| C17 | C16 | C15 | H10 | 137.3° | 25.9° |
| C17 | C16 | C15 | H11 | 104.0° | 145.7° |
| C17 | C16 | H12 | H13 | 117.9° | 119.7° |
| O18 | C17 | C16 | C15 | 124.4° | 101.4° |
| O18 | C17 | C16 | H12 | 3.8° | 138.4° |
| O18 | C17 | C16 | H13 | 114.9° | 18.6° |
| C16 | C15 | N14 | H10 | 120.7° | 120.1° |
| C16 | C15 | N14 | H11 | 120.7° | 120.1° |
| C16 | C15 | H10 | H11 | 117.9° | 119.7° |
| C15 | C16 | H12 | H13 | 117.9° | 119.8° |
| C16 | C15 | N14 | H16 | 136.9° | 84.0° |
| N14 | C15 | H10 | H11 | 117.8° | 119.9° |
| N14 | C15 | C16 | H12 | 104.0° | 26.0° |
| N14 | C15 | C16 | H13 | 137.3° | 145.8° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H1 | C1 | C2 | H4 | 59.9° | 60.0° |
| H1 | C1 | C2 | H5 | 59.9° | 60.1° |
| H2 | C1 | C2 | H4 | 179.9° | 59.9° |
| H2 | C1 | C2 | H5 | 60.1° | 180.0° |
| H3 | C1 | C2 | H4 | 60.1° | 180.0° |
| H3 | C1 | C2 | H5 | 179.9° | 60.0° |
| H10 | C15 | C16 | H12 | 16.6° | 146.1° |
| H10 | C15 | C16 | H13 | 102.0° | 94.1° |
| H10 | C15 | N14 | H16 | 16.2° | 156.0° |
| H11 | C15 | C16 | H12 | 135.3° | 94.1° |
| H11 | C15 | C16 | H13 | 16.6° | 25.7° |
| H11 | C15 | N14 | H16 | 102.4° | 36.1° |
