QXY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C11 | N2 | sing | 1.47Å | 1.46Å | |
| C10 | C9 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| N2 | C12 | sing | 1.35Å | 1.35Å | Aromatic |
| N2 | N3 | sing | 1.40Å | 1.37Å | Aromatic |
| O | C6 | doub | 1.21Å | 1.22Å | |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| C18 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| C8 | C7 | doub | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.49Å | |
| C12 | C14 | doub | 1.35Å | 1.36Å | Aromatic |
| N3 | C15 | doub | 1.31Å | 1.32Å | Aromatic |
| C6 | N1 | sing | 1.35Å | 1.35Å | |
| C15 | C14 | sing | 1.40Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.51Å | 1.50Å | |
| N1 | C4 | sing | 1.47Å | 1.47Å | |
| N1 | C3 | sing | 1.47Å | 1.47Å | |
| C4 | C5 | sing | 1.53Å | 1.50Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C5 | N | sing | 1.47Å | 1.46Å | |
| C2 | N | sing | 1.47Å | 1.47Å | |
| N | C1 | sing | 1.47Å | 1.48Å | |
| C1 | C | sing | 1.53Å | 1.50Å | |
| C4 | H1 | sing | 1.09Å | 1.10Å | |
| C4 | H2 | sing | 1.09Å | 1.10Å | |
| C5 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.09Å | 1.10Å | |
| C8 | H5 | sing | 1.08Å | 1.08Å | |
| C9 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.08Å | 1.08Å | |
| C3 | H13 | sing | 1.09Å | 1.10Å | |
| C3 | H14 | sing | 1.09Å | 1.10Å | |
| C2 | H15 | sing | 1.09Å | 1.10Å | |
| C2 | H16 | sing | 1.09Å | 1.10Å | |
| C1 | H18 | sing | 1.09Å | 1.10Å | |
| C1 | H19 | sing | 1.09Å | 1.10Å | |
| C | H20 | sing | 1.09Å | 1.10Å | |
| C | H21 | sing | 1.09Å | 1.10Å | |
| C | H22 | sing | 1.09Å | 1.10Å | |
| C18 | H23 | sing | 1.08Å | 1.08Å | |
| C17 | H24 | sing | 1.08Å | 1.08Å | |
| C16 | H25 | sing | 1.09Å | 1.10Å | |
| C16 | H26 | sing | 1.09Å | 1.10Å | |
| C16 | H27 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C10 | C11 | N2 | 111.4° | 109.5° |
| C11 | C10 | C9 | 120.1° | 119.9° |
| C11 | C10 | C17 | 121.3° | 119.9° |
| C10 | C11 | H7 | 109.0° | 109.4° |
| C10 | C11 | H8 | 109.0° | 109.5° |
| C11 | N2 | C12 | 128.6° | 126.0° |
| C11 | N2 | N3 | 119.0° | 126.1° |
| N2 | C11 | H7 | 109.0° | 109.4° |
| N2 | C11 | H8 | 109.0° | 109.5° |
| C9 | C10 | C17 | 118.6° | 120.2° |
| C10 | C9 | C8 | 120.9° | 120.2° |
| C10 | C9 | H6 | 119.5° | 119.9° |
| C10 | C17 | C18 | 120.7° | 120.2° |
| C10 | C17 | H24 | 119.6° | 119.9° |
| C9 | C8 | C7 | 120.4° | 119.9° |
| C9 | C8 | H5 | 119.8° | 120.1° |
| C8 | C9 | H6 | 119.5° | 119.9° |
| C17 | C18 | C7 | 120.6° | 119.8° |
| C17 | C18 | H23 | 119.7° | 120.0° |
| C18 | C17 | H24 | 119.6° | 119.9° |
| C12 | N2 | N3 | 112.4° | 108.0° |
| N2 | C12 | C13 | 123.1° | 126.1° |
| N2 | C12 | C14 | 105.9° | 107.7° |
| N2 | N3 | C15 | 104.3° | 108.2° |
| O | C6 | C7 | 117.8° | 120.0° |
| O | C6 | N1 | 122.0° | 120.0° |
| C13 | C12 | C14 | 130.9° | 126.1° |
| C12 | C13 | H9 | 109.5° | 109.5° |
| C12 | C13 | H10 | 109.5° | 109.5° |
| C12 | C13 | H11 | 109.5° | 109.5° |
| C18 | C7 | C8 | 118.7° | 119.7° |
| C18 | C7 | C6 | 120.6° | 120.1° |
| C7 | C18 | H23 | 119.7° | 120.1° |
| C8 | C7 | C6 | 120.4° | 120.2° |
| C7 | C8 | H5 | 119.8° | 120.1° |
| C7 | C6 | N1 | 120.2° | 120.0° |
| C12 | C14 | C15 | 106.2° | 107.9° |
| C12 | C14 | H12 | 126.9° | 126.0° |
| N3 | C15 | C14 | 111.2° | 108.2° |
| N3 | C15 | C16 | 119.9° | 125.9° |
| C6 | N1 | C4 | 119.9° | 120.9° |
| C6 | N1 | C3 | 130.1° | 120.9° |
| C14 | C15 | C16 | 128.9° | 125.9° |
| C15 | C14 | H12 | 126.9° | 126.1° |
| C15 | C16 | H25 | 109.5° | 109.4° |
| C15 | C16 | H26 | 109.4° | 109.5° |
| C15 | C16 | H27 | 109.5° | 109.4° |
| C4 | N1 | C3 | 110.0° | 118.3° |
| N1 | C4 | C5 | 109.1° | 108.5° |
| N1 | C4 | H1 | 109.6° | 109.7° |
| N1 | C4 | H2 | 109.6° | 109.8° |
| N1 | C3 | C2 | 110.9° | 108.5° |
| N1 | C3 | H13 | 109.1° | 109.6° |
| N1 | C3 | H14 | 109.1° | 109.6° |
| C4 | C5 | N | 110.6° | 109.3° |
| C5 | C4 | H1 | 109.6° | 109.6° |
| C5 | C4 | H2 | 109.5° | 109.6° |
| C4 | C5 | H3 | 109.2° | 109.5° |
| C4 | C5 | H4 | 109.2° | 109.5° |
| C3 | C2 | N | 111.1° | 109.4° |
| C2 | C3 | H13 | 109.1° | 109.7° |
| C2 | C3 | H14 | 109.1° | 109.6° |
| C3 | C2 | H15 | 109.0° | 109.5° |
| C3 | C2 | H16 | 109.0° | 109.5° |
| C5 | N | C2 | 107.7° | 111.3° |
| C5 | N | C1 | 109.1° | 110.9° |
| N | C5 | H3 | 109.2° | 109.5° |
| N | C5 | H4 | 109.2° | 109.5° |
| C2 | N | C1 | 111.7° | 111.0° |
| N | C2 | H15 | 109.1° | 109.5° |
| N | C2 | H16 | 109.1° | 109.5° |
| N | C1 | C | 115.6° | 109.4° |
| N | C1 | H18 | 107.9° | 109.5° |
| N | C1 | H19 | 107.9° | 109.5° |
| C | C1 | H18 | 107.9° | 109.5° |
| C | C1 | H19 | 107.9° | 109.4° |
| C1 | C | H20 | 109.5° | 109.5° |
| C1 | C | H21 | 109.5° | 109.5° |
| C1 | C | H22 | 109.5° | 109.5° |
| H1 | C4 | H2 | 109.4° | 109.6° |
| H3 | C5 | H4 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.5° | 109.5° |
| H9 | C13 | H10 | 109.5° | 109.4° |
| H9 | C13 | H11 | 109.4° | 109.5° |
| H10 | C13 | H11 | 109.5° | 109.4° |
| H13 | C3 | H14 | 109.5° | 109.8° |
| H15 | C2 | H16 | 109.5° | 109.5° |
| H18 | C1 | H19 | 109.5° | 109.5° |
| H20 | C | H21 | 109.4° | 109.5° |
| H20 | C | H22 | 109.4° | 109.4° |
| H21 | C | H22 | 109.5° | 109.5° |
| H25 | C16 | H26 | 109.5° | 109.5° |
| H25 | C16 | H27 | 109.5° | 109.5° |
| H26 | C16 | H27 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C10 | C11 | N2 | H7 | 120.3° | 119.9° |
| C10 | C11 | N2 | H8 | 120.3° | 120.1° |
| C11 | C10 | C9 | C17 | 179.0° | 179.9° |
| C11 | C10 | C9 | C8 | 179.2° | 180.0° |
| C11 | C10 | C17 | C18 | 180.0° | 179.8° |
| C10 | C11 | N2 | C12 | 106.2° | 90.0° |
| C10 | C11 | N2 | N3 | 72.1° | 90.3° |
| C11 | C10 | C9 | H6 | 0.8° | 0.0° |
| C10 | C11 | H7 | H8 | 119.1° | 120.1° |
| C11 | C10 | C17 | H24 | 0.1° | 0.1° |
| N2 | C11 | C10 | C9 | 81.3° | 90.0° |
| N2 | C11 | C10 | C17 | 97.7° | 90.0° |
| C11 | N2 | C12 | N3 | 178.3° | 179.7° |
| C11 | N2 | C12 | C13 | 4.2° | 0.2° |
| C11 | N2 | C12 | C14 | 179.2° | 179.7° |
| C11 | N2 | N3 | C15 | 179.8° | 179.7° |
| N2 | C11 | H7 | H8 | 119.1° | 120.0° |
| C10 | C9 | C8 | H6 | 180.0° | 180.0° |
| C9 | C10 | C17 | C18 | 1.0° | 0.2° |
| C10 | C9 | C8 | C7 | 1.0° | 0.0° |
| C10 | C9 | C8 | H5 | 179.0° | 180.0° |
| C9 | C10 | C11 | H7 | 158.4° | 30.0° |
| C9 | C10 | C11 | H8 | 39.0° | 150.0° |
| C9 | C10 | C17 | H24 | 179.0° | 180.0° |
| C17 | C10 | C9 | C8 | 0.1° | 0.0° |
| C10 | C17 | C18 | H24 | 180.0° | 179.9° |
| C10 | C17 | C18 | C7 | 0.8° | 0.4° |
| C17 | C10 | C9 | H6 | 179.9° | 179.9° |
| C17 | C10 | C11 | H7 | 22.6° | 150.1° |
| C17 | C10 | C11 | H8 | 142.0° | 30.1° |
| C10 | C17 | C18 | H23 | 179.2° | 179.8° |
| C9 | C8 | C7 | C18 | 1.2° | 0.2° |
| C9 | C8 | C7 | H5 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 172.5° | 180.0° |
| C17 | C18 | C7 | H23 | 180.0° | 179.8° |
| C17 | C18 | C7 | C8 | 0.4° | 0.4° |
| C17 | C18 | C7 | C6 | 173.3° | 179.8° |
| N2 | C12 | C13 | C14 | 175.7° | 179.9° |
| C12 | N2 | N3 | C15 | 1.3° | 0.0° |
| N2 | C12 | C14 | C15 | 0.1° | 0.0° |
| C12 | N2 | C11 | H7 | 14.1° | 150.0° |
| C12 | N2 | C11 | H8 | 133.6° | 30.0° |
| N2 | C12 | C13 | H9 | 88.1° | 90.0° |
| N2 | C12 | C13 | H10 | 151.8° | 150.0° |
| N2 | C12 | C13 | H11 | 31.9° | 30.0° |
| N2 | C12 | C14 | H12 | 179.9° | 180.0° |
| N3 | N2 | C12 | C13 | 177.5° | 179.9° |
| N3 | N2 | C12 | C14 | 0.9° | 0.0° |
| N2 | N3 | C15 | C14 | 1.2° | 0.0° |
| N2 | N3 | C15 | C16 | 179.0° | 180.0° |
| N3 | N2 | C11 | H7 | 167.6° | 29.6° |
| N3 | N2 | C11 | H8 | 48.2° | 149.6° |
| O | C6 | C7 | C18 | 53.0° | 141.0° |
| O | C6 | C7 | C8 | 120.6° | 38.7° |
| O | C6 | C7 | N1 | 179.2° | 180.0° |
| O | C6 | N1 | C4 | 1.7° | 5.8° |
| O | C6 | N1 | C3 | 178.3° | 174.1° |
| C13 | C12 | C14 | C15 | 176.3° | 180.0° |
| C12 | C13 | H9 | H10 | 120.0° | 120.0° |
| C12 | C13 | H9 | H11 | 120.0° | 120.1° |
| C12 | C13 | H10 | H11 | 120.0° | 120.0° |
| C13 | C12 | C14 | H12 | 3.6° | 0.1° |
| C18 | C7 | C8 | C6 | 173.7° | 179.8° |
| C18 | C7 | C6 | N1 | 127.9° | 39.0° |
| C18 | C7 | C8 | H5 | 178.7° | 179.8° |
| C7 | C18 | C17 | H24 | 179.2° | 179.7° |
| C8 | C7 | C6 | N1 | 58.5° | 141.2° |
| C7 | C8 | C9 | H6 | 179.0° | 180.0° |
| C8 | C7 | C18 | H23 | 179.6° | 179.7° |
| C7 | C6 | N1 | C4 | 177.4° | 174.2° |
| C7 | C6 | N1 | C3 | 2.6° | 5.8° |
| C6 | C7 | C8 | H5 | 7.5° | 0.1° |
| C6 | C7 | C18 | H23 | 6.7° | 0.0° |
| C12 | C14 | C15 | N3 | 0.7° | 0.0° |
| C12 | C14 | C15 | H12 | 180.0° | 180.0° |
| C12 | C14 | C15 | C16 | 179.5° | 180.0° |
| C14 | C12 | C13 | H9 | 87.5° | 89.9° |
| C14 | C12 | C13 | H10 | 32.5° | 30.0° |
| C14 | C12 | C13 | H11 | 152.5° | 150.0° |
| N3 | C15 | C14 | C16 | 179.8° | 180.0° |
| N3 | C15 | C14 | H12 | 179.3° | 180.0° |
| N3 | C15 | C16 | H25 | 0.0° | 90.0° |
| N3 | C15 | C16 | H26 | 120.0° | 149.9° |
| N3 | C15 | C16 | H27 | 120.0° | 30.0° |
| C6 | N1 | C4 | C3 | 180.0° | 180.0° |
| C6 | N1 | C4 | C5 | 121.5° | 128.8° |
| C6 | N1 | C3 | C2 | 124.5° | 128.8° |
| C6 | N1 | C4 | H1 | 118.5° | 9.1° |
| C6 | N1 | C4 | H2 | 1.6° | 111.3° |
| C6 | N1 | C3 | H13 | 4.3° | 9.1° |
| C6 | N1 | C3 | H14 | 115.3° | 111.5° |
| C14 | C15 | C16 | H25 | 179.7° | 90.0° |
| C14 | C15 | C16 | H26 | 59.7° | 30.0° |
| C14 | C15 | C16 | H27 | 60.2° | 150.0° |
| C16 | C15 | C14 | H12 | 0.5° | 0.0° |
| C15 | C16 | H25 | H26 | 120.0° | 120.0° |
| C15 | C16 | H25 | H27 | 120.0° | 119.9° |
| C15 | C16 | H26 | H27 | 120.0° | 120.0° |
| N1 | C4 | C5 | H1 | 120.0° | 119.8° |
| N1 | C4 | C5 | H2 | 120.0° | 119.9° |
| C4 | N1 | C3 | C2 | 55.5° | 51.1° |
| N1 | C4 | C5 | N | 62.9° | 53.8° |
| N1 | C4 | H1 | H2 | 120.2° | 120.6° |
| N1 | C4 | C5 | H3 | 176.9° | 173.8° |
| N1 | C4 | C5 | H4 | 57.3° | 66.2° |
| C4 | N1 | C3 | H13 | 175.7° | 170.9° |
| C4 | N1 | C3 | H14 | 64.7° | 68.6° |
| C3 | N1 | C4 | C5 | 58.5° | 51.1° |
| N1 | C3 | C2 | H13 | 120.2° | 119.7° |
| N1 | C3 | C2 | H14 | 120.2° | 119.7° |
| N1 | C3 | C2 | N | 56.1° | 53.8° |
| C3 | N1 | C4 | H1 | 61.5° | 170.9° |
| C3 | N1 | C4 | H2 | 178.4° | 68.7° |
| N1 | C3 | H13 | H14 | 119.4° | 120.4° |
| N1 | C3 | C2 | H15 | 64.2° | 66.1° |
| N1 | C3 | C2 | H16 | 176.3° | 173.8° |
| C4 | C5 | N | H3 | 120.2° | 119.9° |
| C4 | C5 | N | H4 | 120.2° | 119.9° |
| C4 | C5 | N | C2 | 62.0° | 63.1° |
| C4 | C5 | N | C1 | 176.6° | 172.7° |
| C5 | C4 | H1 | H2 | 120.1° | 120.4° |
| C4 | C5 | H3 | H4 | 119.5° | 120.0° |
| C3 | C2 | N | C5 | 58.1° | 63.1° |
| C3 | C2 | N | H15 | 120.2° | 120.0° |
| C3 | C2 | N | H16 | 120.2° | 120.0° |
| C3 | C2 | N | C1 | 177.9° | 172.8° |
| C2 | C3 | H13 | H14 | 119.3° | 120.5° |
| C3 | C2 | H15 | H16 | 119.2° | 120.1° |
| C5 | N | C2 | C1 | 119.8° | 124.1° |
| C5 | N | C1 | C | 176.5° | 170.0° |
| N | C5 | C4 | H1 | 57.1° | 173.6° |
| N | C5 | C4 | H2 | 177.1° | 66.1° |
| N | C5 | H3 | H4 | 119.5° | 120.1° |
| C5 | N | C2 | H15 | 62.1° | 56.8° |
| C5 | N | C2 | H16 | 178.3° | 176.9° |
| C5 | N | C1 | H18 | 62.7° | 50.0° |
| C5 | N | C1 | H19 | 55.6° | 70.1° |
| C2 | N | C1 | C | 57.5° | 65.7° |
| C2 | N | C5 | H3 | 177.8° | 177.0° |
| C2 | N | C5 | H4 | 58.2° | 56.8° |
| N | C2 | C3 | H13 | 176.3° | 173.6° |
| N | C2 | C3 | H14 | 64.1° | 65.9° |
| N | C2 | H15 | H16 | 119.3° | 120.0° |
| C2 | N | C1 | H18 | 178.4° | 174.3° |
| C2 | N | C1 | H19 | 63.4° | 54.2° |
| N | C1 | C | H18 | 120.9° | 120.0° |
| N | C1 | C | H19 | 120.9° | 119.9° |
| C1 | N | C5 | H3 | 56.4° | 52.8° |
| C1 | N | C5 | H4 | 63.3° | 67.3° |
| C1 | N | C2 | H15 | 57.7° | 67.3° |
| C1 | N | C2 | H16 | 61.9° | 52.8° |
| N | C1 | H18 | H19 | 117.2° | 120.0° |
| N | C1 | C | H20 | 180.0° | 180.0° |
| N | C1 | C | H21 | 60.0° | 60.0° |
| N | C1 | C | H22 | 60.0° | 60.1° |
| C | C1 | H18 | H19 | 117.2° | 120.0° |
| C1 | C | H20 | H21 | 120.0° | 120.0° |
| C1 | C | H20 | H22 | 120.0° | 120.0° |
| C1 | C | H21 | H22 | 120.0° | 120.0° |
| H1 | C4 | C5 | H3 | 63.1° | 66.5° |
| H1 | C4 | C5 | H4 | 177.2° | 53.6° |
| H2 | C4 | C5 | H3 | 57.0° | 53.8° |
| H2 | C4 | C5 | H4 | 62.7° | 173.9° |
| H5 | C8 | C9 | H6 | 1.0° | 0.1° |
| H9 | C13 | H10 | H11 | 119.9° | 119.9° |
| H13 | C3 | C2 | H15 | 56.0° | 53.6° |
| H13 | C3 | C2 | H16 | 63.5° | 66.5° |
| H14 | C3 | C2 | H15 | 175.6° | 174.2° |
| H14 | C3 | C2 | H16 | 56.1° | 54.1° |
| H18 | C1 | C | H20 | 59.1° | 60.0° |
| H18 | C1 | C | H21 | 179.1° | 180.0° |
| H18 | C1 | C | H22 | 60.9° | 60.0° |
| H19 | C1 | C | H20 | 59.1° | 60.1° |
| H19 | C1 | C | H21 | 60.9° | 60.0° |
| H19 | C1 | C | H22 | 179.1° | 180.0° |
| H20 | C | H21 | H22 | 119.9° | 120.0° |
| H23 | C18 | C17 | H24 | 0.8° | 0.1° |
| H25 | C16 | H26 | H27 | 120.0° | 120.0° |
