QVY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | C4 | sing | 1.40Å | 1.39Å | Aromatic |
| C5 | C7 | sing | 1.48Å | 1.46Å | |
| C4 | C12 | sing | 1.51Å | 1.51Å | |
| C7 | C8 | doub | 1.36Å | 1.37Å | Aromatic |
| C7 | N11 | sing | 1.37Å | 1.39Å | Aromatic |
| C8 | N9 | sing | 1.34Å | 1.38Å | Aromatic |
| C12 | N11 | sing | 1.47Å | 1.47Å | |
| C12 | C14 | sing | 1.53Å | 1.55Å | |
| N11 | C10 | sing | 1.35Å | 1.36Å | Aromatic |
| N9 | C10 | doub | 1.31Å | 1.31Å | Aromatic |
| O22 | C20 | sing | 1.43Å | 1.43Å | |
| C14 | C20 | sing | 1.53Å | 1.53Å | |
| C14 | C16 | sing | 1.53Å | 1.53Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C16 | C17 | sing | 1.53Å | 1.51Å | |
| C19 | O18 | sing | 1.43Å | 1.43Å | |
| C17 | O18 | sing | 1.43Å | 1.43Å | |
| C14 | H15 | sing | 1.09Å | 1.10Å | |
| C6 | H1 | sing | 1.08Å | 1.08Å | |
| C8 | H2 | sing | 1.08Å | 1.08Å | |
| C10 | H3 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| C16 | H7 | sing | 1.09Å | 1.10Å | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C17 | H10 | sing | 1.09Å | 1.10Å | |
| C19 | H11 | sing | 1.09Å | 1.10Å | |
| C19 | H12 | sing | 1.09Å | 1.10Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| O22 | H14 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C6 | 120.5° | 120.3° |
| C1 | C2 | C3 | 120.3° | 120.1° |
| C2 | C1 | H5 | 119.7° | 119.8° |
| C1 | C2 | H6 | 119.8° | 120.0° |
| C1 | C6 | C5 | 119.3° | 119.9° |
| C1 | C6 | H1 | 120.3° | 120.1° |
| C6 | C1 | H5 | 119.8° | 119.9° |
| C2 | C3 | C4 | 119.6° | 120.0° |
| C2 | C3 | H4 | 120.2° | 120.0° |
| C3 | C2 | H6 | 119.8° | 119.9° |
| C6 | C5 | C4 | 120.1° | 119.4° |
| C6 | C5 | C7 | 130.7° | 132.1° |
| C5 | C6 | H1 | 120.4° | 120.0° |
| C3 | C4 | C5 | 120.1° | 120.3° |
| C3 | C4 | C12 | 130.1° | 132.9° |
| C4 | C3 | H4 | 120.2° | 120.0° |
| C4 | C5 | C7 | 109.2° | 108.6° |
| C5 | C4 | C12 | 109.7° | 106.8° |
| C5 | C7 | C8 | 149.0° | 143.9° |
| C5 | C7 | N11 | 105.4° | 109.7° |
| C4 | C12 | N11 | 100.2° | 106.5° |
| C4 | C12 | C14 | 114.7° | 110.0° |
| C4 | C12 | H13 | 109.0° | 110.1° |
| C8 | C7 | N11 | 105.6° | 106.4° |
| C7 | C8 | N9 | 110.7° | 107.8° |
| C7 | C8 | H2 | 124.6° | 126.1° |
| C7 | N11 | C12 | 112.6° | 108.4° |
| C7 | N11 | C10 | 105.5° | 107.2° |
| C8 | N9 | C10 | 104.6° | 109.6° |
| N9 | C8 | H2 | 124.7° | 126.1° |
| N11 | C12 | C14 | 114.6° | 110.0° |
| C12 | N11 | C10 | 139.4° | 144.4° |
| N11 | C12 | H13 | 109.5° | 110.1° |
| C12 | C14 | C20 | 112.6° | 109.5° |
| C12 | C14 | C16 | 111.5° | 109.5° |
| C12 | C14 | H15 | 107.5° | 109.6° |
| C14 | C12 | H13 | 108.5° | 110.1° |
| N11 | C10 | N9 | 113.6° | 108.9° |
| N11 | C10 | H3 | 123.2° | 125.5° |
| N9 | C10 | H3 | 123.2° | 125.6° |
| O22 | C20 | C14 | 110.1° | 109.5° |
| O22 | C20 | C19 | 108.7° | 109.5° |
| O22 | C20 | H21 | 110.0° | 109.6° |
| C20 | O22 | H14 | 109.5° | 114.0° |
| C20 | C14 | C16 | 109.6° | 109.0° |
| C14 | C20 | C19 | 110.7° | 109.2° |
| C20 | C14 | H15 | 107.7° | 109.5° |
| C14 | C20 | H21 | 108.6° | 109.5° |
| C14 | C16 | C17 | 110.5° | 109.2° |
| C16 | C14 | H15 | 107.7° | 109.6° |
| C14 | C16 | H7 | 109.2° | 109.5° |
| C14 | C16 | H8 | 109.2° | 109.5° |
| C20 | C19 | O18 | 109.7° | 109.4° |
| C20 | C19 | H11 | 109.4° | 109.4° |
| C20 | C19 | H12 | 109.4° | 109.5° |
| C19 | C20 | H21 | 108.8° | 109.6° |
| C16 | C17 | O18 | 111.1° | 109.4° |
| C17 | C16 | H7 | 109.2° | 109.5° |
| C17 | C16 | H8 | 109.2° | 109.5° |
| C16 | C17 | H9 | 109.1° | 109.5° |
| C16 | C17 | H10 | 109.1° | 109.5° |
| C19 | O18 | C17 | 110.1° | 114.1° |
| O18 | C19 | H11 | 109.4° | 109.5° |
| O18 | C19 | H12 | 109.4° | 109.5° |
| O18 | C17 | H9 | 109.0° | 109.5° |
| O18 | C17 | H10 | 109.0° | 109.4° |
| H7 | C16 | H8 | 109.5° | 109.6° |
| H9 | C17 | H10 | 109.5° | 109.5° |
| H11 | C19 | H12 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C6 | H5 | 180.0° | 179.9° |
| C1 | C2 | C3 | H6 | 180.0° | 179.8° |
| C2 | C1 | C6 | C5 | 1.1° | 0.2° |
| C1 | C2 | C3 | C4 | 0.1° | 0.1° |
| C2 | C1 | C6 | H1 | 178.9° | 179.8° |
| C1 | C2 | C3 | H4 | 179.8° | 179.9° |
| C6 | C1 | C2 | C3 | 0.9° | 0.1° |
| C1 | C6 | C5 | H1 | 180.0° | 179.9° |
| C1 | C6 | C5 | C4 | 0.3° | 0.0° |
| C1 | C6 | C5 | C7 | 179.7° | 180.0° |
| C6 | C1 | C2 | H6 | 179.1° | 180.0° |
| C2 | C3 | C4 | H4 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.9° | 0.3° |
| C2 | C3 | C4 | C12 | 175.3° | 180.0° |
| C3 | C2 | C1 | H5 | 179.1° | 180.0° |
| C6 | C5 | C4 | C3 | 0.7° | 0.2° |
| C6 | C5 | C4 | C7 | 179.5° | 180.0° |
| C6 | C5 | C4 | C12 | 176.2° | 180.0° |
| C6 | C5 | C7 | C8 | 4.1° | 0.1° |
| C6 | C5 | C7 | N11 | 172.7° | 180.0° |
| C5 | C6 | C1 | H5 | 178.9° | 179.9° |
| C3 | C4 | C5 | C12 | 176.9° | 179.7° |
| C3 | C4 | C5 | C7 | 178.8° | 179.7° |
| C3 | C4 | C12 | N11 | 170.8° | 179.7° |
| C3 | C4 | C12 | C14 | 47.6° | 60.4° |
| C3 | C4 | C12 | H13 | 74.3° | 61.0° |
| C4 | C3 | C2 | H6 | 179.9° | 179.7° |
| C4 | C5 | C7 | C8 | 176.5° | 179.9° |
| C4 | C5 | C7 | N11 | 6.7° | 0.0° |
| C5 | C4 | C12 | N11 | 12.6° | 0.0° |
| C5 | C4 | C12 | C14 | 135.9° | 119.3° |
| C4 | C5 | C6 | H1 | 179.7° | 180.0° |
| C5 | C4 | C12 | H13 | 102.3° | 119.3° |
| C5 | C4 | C3 | H4 | 179.1° | 179.7° |
| C7 | C5 | C4 | C12 | 4.3° | 0.0° |
| C5 | C7 | C8 | N11 | 176.8° | 180.0° |
| C5 | C7 | C8 | N9 | 177.3° | 180.0° |
| C5 | C7 | N11 | C12 | 15.7° | 0.0° |
| C5 | C7 | N11 | C10 | 178.7° | 180.0° |
| C7 | C5 | C6 | H1 | 0.3° | 0.0° |
| C5 | C7 | C8 | H2 | 2.8° | 0.1° |
| C4 | C12 | N11 | C7 | 17.5° | 0.0° |
| C4 | C12 | N11 | C14 | 123.3° | 119.3° |
| C4 | C12 | N11 | H13 | 114.5° | 119.3° |
| C4 | C12 | C14 | H13 | 122.1° | 121.5° |
| C4 | C12 | N11 | C10 | 175.8° | 179.9° |
| C4 | C12 | C14 | C20 | 172.4° | 174.4° |
| C4 | C12 | C14 | C16 | 63.9° | 66.0° |
| C4 | C12 | C14 | H15 | 53.9° | 54.2° |
| C12 | C4 | C3 | H4 | 4.7° | 0.1° |
| C7 | C8 | N9 | H2 | 180.0° | 179.9° |
| C8 | C7 | N11 | C12 | 166.0° | 179.9° |
| C8 | C7 | N11 | C10 | 0.5° | 0.0° |
| C7 | C8 | N9 | C10 | 0.3° | 0.0° |
| N11 | C7 | C8 | N9 | 0.5° | 0.0° |
| C7 | N11 | C12 | C10 | 158.3° | 179.9° |
| C7 | N11 | C12 | C14 | 140.8° | 119.3° |
| C7 | N11 | C10 | N9 | 0.3° | 0.0° |
| N11 | C7 | C8 | H2 | 179.6° | 179.9° |
| C7 | N11 | C10 | H3 | 179.7° | 179.9° |
| C7 | N11 | C12 | H13 | 97.0° | 119.3° |
| C8 | N9 | C10 | N11 | 0.0° | 0.0° |
| C8 | N9 | C10 | H3 | 180.0° | 179.9° |
| N11 | C12 | C14 | H13 | 122.8° | 121.4° |
| C12 | N11 | C10 | N9 | 159.6° | 179.9° |
| N11 | C12 | C14 | C20 | 72.5° | 68.5° |
| N11 | C12 | C14 | C16 | 51.2° | 51.0° |
| N11 | C12 | C14 | H15 | 169.1° | 171.3° |
| C12 | N11 | C10 | H3 | 20.5° | 0.1° |
| C14 | C12 | N11 | C10 | 60.9° | 60.8° |
| C12 | C14 | C20 | O22 | 63.8° | 63.3° |
| C12 | C14 | C20 | C16 | 124.8° | 119.9° |
| C12 | C14 | C20 | H15 | 118.4° | 120.2° |
| C12 | C14 | C16 | H15 | 117.7° | 120.3° |
| C12 | C14 | C20 | C19 | 175.9° | 176.9° |
| C12 | C14 | C16 | C17 | 175.6° | 176.8° |
| C12 | C14 | C16 | H7 | 55.5° | 56.9° |
| C12 | C14 | C16 | H8 | 64.2° | 63.2° |
| C12 | C14 | C20 | H21 | 56.6° | 56.9° |
| N11 | C10 | N9 | H3 | 180.0° | 180.0° |
| C10 | N11 | C12 | H13 | 61.3° | 60.6° |
| C10 | N9 | C8 | H2 | 179.8° | 180.0° |
| O22 | C20 | C14 | C19 | 120.2° | 119.9° |
| O22 | C20 | C14 | H21 | 120.4° | 120.2° |
| O22 | C20 | C14 | C16 | 171.4° | 176.9° |
| O22 | C20 | C19 | H21 | 119.8° | 120.2° |
| O22 | C20 | C19 | O18 | 179.2° | 177.5° |
| O22 | C20 | C14 | H15 | 54.5° | 57.0° |
| O22 | C20 | C19 | H11 | 59.2° | 62.6° |
| O22 | C20 | C19 | H12 | 60.7° | 57.5° |
| C20 | C14 | C16 | H15 | 116.9° | 119.9° |
| C14 | C20 | C19 | H21 | 119.2° | 119.9° |
| C20 | C14 | C16 | C17 | 50.2° | 57.0° |
| C14 | C20 | C19 | O18 | 58.2° | 57.7° |
| C20 | C14 | C12 | H13 | 50.3° | 52.9° |
| C20 | C14 | C16 | H7 | 69.9° | 62.9° |
| C20 | C14 | C16 | H8 | 170.4° | 176.9° |
| C14 | C20 | C19 | H11 | 61.8° | 177.6° |
| C14 | C20 | C19 | H12 | 178.2° | 62.4° |
| C14 | C20 | O22 | H14 | 180.0° | 180.0° |
| C16 | C14 | C20 | C19 | 51.2° | 57.0° |
| C14 | C16 | C17 | H7 | 120.2° | 119.9° |
| C14 | C16 | C17 | H8 | 120.1° | 119.9° |
| C14 | C16 | C17 | O18 | 57.1° | 57.6° |
| C16 | C14 | C12 | H13 | 174.0° | 172.5° |
| C14 | C16 | H7 | H8 | 119.5° | 120.1° |
| C14 | C16 | C17 | H9 | 177.4° | 177.6° |
| C14 | C16 | C17 | H10 | 63.1° | 62.3° |
| C16 | C14 | C20 | H21 | 68.2° | 62.9° |
| C20 | C19 | O18 | H11 | 120.0° | 119.9° |
| C20 | C19 | O18 | H12 | 120.0° | 120.0° |
| C20 | C19 | O18 | C17 | 64.4° | 61.2° |
| C19 | C20 | C14 | H15 | 65.7° | 62.9° |
| C20 | C19 | H11 | H12 | 119.9° | 120.0° |
| C19 | C20 | O22 | H14 | 58.6° | 60.3° |
| C16 | C17 | O18 | C19 | 64.5° | 61.2° |
| C16 | C17 | O18 | H9 | 120.2° | 120.0° |
| C16 | C17 | O18 | H10 | 120.3° | 120.0° |
| C17 | C16 | C14 | H15 | 66.6° | 62.9° |
| C17 | C16 | H7 | H8 | 119.5° | 120.2° |
| C16 | C17 | H9 | H10 | 119.3° | 120.0° |
| C19 | O18 | C17 | H9 | 175.3° | 178.8° |
| C19 | O18 | C17 | H10 | 55.8° | 58.8° |
| O18 | C19 | H11 | H12 | 119.9° | 120.1° |
| O18 | C19 | C20 | H21 | 61.0° | 62.3° |
| O18 | C17 | C16 | H7 | 63.0° | 62.3° |
| O18 | C17 | C16 | H8 | 177.3° | 177.5° |
| O18 | C17 | H9 | H10 | 119.2° | 120.0° |
| C17 | O18 | C19 | H11 | 55.6° | 178.9° |
| C17 | O18 | C19 | H12 | 175.6° | 58.8° |
| H15 | C14 | C12 | H13 | 68.2° | 67.3° |
| H15 | C14 | C16 | H7 | 173.2° | 177.2° |
| H15 | C14 | C16 | H8 | 53.5° | 57.0° |
| H15 | C14 | C20 | H21 | 174.9° | 177.2° |
| H1 | C6 | C1 | H5 | 1.1° | 0.1° |
| H4 | C3 | C2 | H6 | 0.2° | 0.2° |
| H5 | C1 | C2 | H6 | 0.9° | 0.2° |
| H7 | C16 | C17 | H9 | 57.2° | 57.7° |
| H7 | C16 | C17 | H10 | 176.8° | 177.8° |
| H8 | C16 | C17 | H9 | 62.5° | 62.5° |
| H8 | C16 | C17 | H10 | 57.1° | 57.6° |
| H11 | C19 | C20 | H21 | 179.0° | 57.7° |
| H12 | C19 | C20 | H21 | 59.0° | 177.7° |
| H21 | C20 | O22 | H14 | 60.5° | 59.9° |
