QP8
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C5 | C | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C | C1 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C1 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C3 | C2 | sing | 1.40Å | 1.40Å | Aromatic |
| C3 | C6 | sing | 1.48Å | 1.48Å | |
| C2 | O2 | sing | 1.36Å | 1.36Å | |
| C6 | N | doub | 1.33Å | 1.34Å | Aromatic |
| C6 | C9 | sing | 1.40Å | 1.40Å | Aromatic |
| N | N1 | sing | 1.28Å | 1.34Å | Aromatic |
| C9 | C8 | doub | 1.39Å | 1.39Å | Aromatic |
| N1 | C7 | doub | 1.32Å | 1.33Å | Aromatic |
| C8 | C7 | sing | 1.40Å | 1.42Å | Aromatic |
| C8 | N2 | sing | 1.40Å | 1.41Å | |
| C10 | C11 | sing | 1.53Å | 1.51Å | |
| C10 | N2 | sing | 1.47Å | 1.46Å | |
| C7 | N4 | sing | 1.39Å | 1.34Å | |
| C11 | N3 | sing | 1.47Å | 1.47Å | |
| N2 | C13 | sing | 1.47Å | 1.47Å | |
| N3 | C12 | sing | 1.47Å | 1.47Å | |
| N3 | C14 | sing | 1.35Å | 1.35Å | |
| O | C14 | doub | 1.21Å | 1.21Å | |
| C13 | C12 | sing | 1.53Å | 1.52Å | |
| C14 | O1 | sing | 1.35Å | 1.34Å | |
| O1 | C15 | sing | 1.45Å | 1.49Å | |
| C16 | C15 | sing | 1.53Å | 1.51Å | |
| C15 | C18 | sing | 1.53Å | 1.51Å | |
| C15 | C17 | sing | 1.53Å | 1.51Å | |
| C4 | H1 | sing | 1.08Å | 1.08Å | |
| C5 | H2 | sing | 1.08Å | 1.08Å | |
| C9 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.09Å | 1.10Å | |
| C10 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| N4 | H12 | sing | 0.97Å | 1.00Å | |
| N4 | H13 | sing | 0.97Å | 1.00Å | |
| C18 | H14 | sing | 1.09Å | 1.10Å | |
| C18 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H18 | sing | 1.09Å | 1.10Å | |
| C17 | H19 | sing | 1.09Å | 1.10Å | |
| C16 | H20 | sing | 1.09Å | 1.10Å | |
| C16 | H21 | sing | 1.09Å | 1.10Å | |
| C16 | H22 | sing | 1.09Å | 1.10Å | |
| O2 | H23 | sing | 0.97Å | 0.95Å | |
| C1 | H24 | sing | 1.08Å | 1.08Å | |
| C | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C | C5 | C4 | 120.2° | 120.2° |
| C5 | C | C1 | 120.1° | 120.4° |
| C | C5 | H2 | 119.9° | 119.9° |
| C5 | C | H25 | 120.0° | 119.8° |
| C5 | C4 | C3 | 121.1° | 120.0° |
| C5 | C4 | H1 | 119.5° | 120.0° |
| C4 | C5 | H2 | 119.9° | 119.9° |
| C | C1 | C2 | 120.0° | 120.0° |
| C | C1 | H24 | 120.0° | 120.0° |
| C1 | C | H25 | 119.9° | 119.8° |
| C4 | C3 | C2 | 118.1° | 119.6° |
| C4 | C3 | C6 | 120.2° | 120.2° |
| C3 | C4 | H1 | 119.5° | 120.0° |
| C1 | C2 | C3 | 120.6° | 119.8° |
| C1 | C2 | O2 | 118.9° | 120.1° |
| C2 | C1 | H24 | 120.0° | 120.0° |
| C2 | C3 | C6 | 121.8° | 120.2° |
| C3 | C2 | O2 | 120.5° | 120.1° |
| C3 | C6 | N | 115.8° | 120.1° |
| C3 | C6 | C9 | 122.4° | 120.1° |
| C2 | O2 | H23 | 109.5° | 114.0° |
| N | C6 | C9 | 121.8° | 119.9° |
| C6 | N | N1 | 120.7° | 122.3° |
| C6 | C9 | C8 | 117.4° | 117.8° |
| C6 | C9 | H3 | 121.3° | 121.1° |
| N | N1 | C7 | 120.9° | 122.3° |
| C9 | C8 | C7 | 118.5° | 117.9° |
| C9 | C8 | N2 | 123.1° | 121.0° |
| C8 | C9 | H3 | 121.3° | 121.1° |
| N1 | C7 | C8 | 120.6° | 119.8° |
| N1 | C7 | N4 | 115.4° | 120.1° |
| C7 | C8 | N2 | 118.3° | 121.1° |
| C8 | C7 | N4 | 123.8° | 120.1° |
| C8 | N2 | C10 | 117.0° | 111.0° |
| C8 | N2 | C13 | 116.1° | 111.0° |
| C11 | C10 | N2 | 110.1° | 109.4° |
| C10 | C11 | N3 | 111.0° | 108.5° |
| C11 | C10 | H4 | 109.3° | 109.5° |
| C11 | C10 | H5 | 109.3° | 109.5° |
| C10 | C11 | H6 | 109.1° | 109.6° |
| C10 | C11 | H7 | 109.1° | 109.6° |
| C10 | N2 | C13 | 109.1° | 111.3° |
| N2 | C10 | H4 | 109.3° | 109.5° |
| N2 | C10 | H5 | 109.3° | 109.5° |
| C7 | N4 | H12 | 109.5° | 120.1° |
| C7 | N4 | H13 | 109.4° | 120.0° |
| C11 | N3 | C12 | 115.0° | 118.3° |
| C11 | N3 | C14 | 120.6° | 120.9° |
| N3 | C11 | H6 | 109.1° | 109.7° |
| N3 | C11 | H7 | 109.1° | 109.6° |
| N2 | C13 | C12 | 110.0° | 109.4° |
| N2 | C13 | H10 | 109.3° | 109.5° |
| N2 | C13 | H11 | 109.3° | 109.5° |
| C12 | N3 | C14 | 124.0° | 120.9° |
| N3 | C12 | C13 | 110.3° | 108.5° |
| N3 | C12 | H8 | 109.3° | 109.6° |
| N3 | C12 | H9 | 109.3° | 109.6° |
| N3 | C14 | O | 123.1° | 120.0° |
| N3 | C14 | O1 | 110.7° | 120.0° |
| O | C14 | O1 | 126.2° | 120.0° |
| C13 | C12 | H8 | 109.3° | 109.7° |
| C13 | C12 | H9 | 109.3° | 109.8° |
| C12 | C13 | H10 | 109.3° | 109.5° |
| C12 | C13 | H11 | 109.3° | 109.4° |
| C14 | O1 | C15 | 121.6° | 117.0° |
| O1 | C15 | C16 | 108.9° | 109.4° |
| O1 | C15 | C18 | 108.3° | 109.5° |
| O1 | C15 | C17 | 105.7° | 109.5° |
| C16 | C15 | C18 | 111.6° | 109.5° |
| C16 | C15 | C17 | 110.9° | 109.5° |
| C15 | C16 | H20 | 109.5° | 109.4° |
| C15 | C16 | H21 | 109.5° | 109.5° |
| C15 | C16 | H22 | 109.4° | 109.5° |
| C18 | C15 | C17 | 111.1° | 109.5° |
| C15 | C18 | H14 | 109.5° | 109.5° |
| C15 | C18 | H15 | 109.5° | 109.5° |
| C15 | C18 | H16 | 109.5° | 109.5° |
| C15 | C17 | H17 | 109.5° | 109.5° |
| C15 | C17 | H18 | 109.5° | 109.5° |
| C15 | C17 | H19 | 109.5° | 109.5° |
| H4 | C10 | H5 | 109.5° | 109.5° |
| H6 | C11 | H7 | 109.5° | 109.8° |
| H8 | C12 | H9 | 109.4° | 109.7° |
| H10 | C13 | H11 | 109.5° | 109.6° |
| H12 | N4 | H13 | 109.5° | 120.0° |
| H14 | C18 | H15 | 109.4° | 109.5° |
| H14 | C18 | H16 | 109.5° | 109.4° |
| H15 | C18 | H16 | 109.5° | 109.4° |
| H17 | C17 | H18 | 109.5° | 109.5° |
| H17 | C17 | H19 | 109.4° | 109.4° |
| H18 | C17 | H19 | 109.5° | 109.5° |
| H20 | C16 | H21 | 109.4° | 109.5° |
| H20 | C16 | H22 | 109.5° | 109.5° |
| H21 | C16 | H22 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C | C5 | C4 | H2 | 180.0° | 179.9° |
| C5 | C | C1 | H25 | 180.0° | 179.5° |
| C | C5 | C4 | C3 | 0.1° | 0.1° |
| C5 | C | C1 | C2 | 0.5° | 0.7° |
| C | C5 | C4 | H1 | 180.0° | 179.7° |
| C5 | C | C1 | H24 | 179.6° | 179.8° |
| C4 | C5 | C | C1 | 0.5° | 0.5° |
| C5 | C4 | C3 | H1 | 180.0° | 179.7° |
| C5 | C4 | C3 | C2 | 0.6° | 0.3° |
| C5 | C4 | C3 | C6 | 179.8° | 179.7° |
| C4 | C5 | C | H25 | 179.5° | 179.9° |
| C | C1 | C2 | H24 | 180.0° | 179.5° |
| C | C1 | C2 | C3 | 0.1° | 0.5° |
| C | C1 | C2 | O2 | 178.6° | 179.5° |
| C1 | C | C5 | H2 | 179.5° | 179.5° |
| C4 | C3 | C2 | C1 | 0.6° | 0.1° |
| C4 | C3 | C2 | C6 | 179.6° | 179.9° |
| C4 | C3 | C2 | O2 | 178.1° | 180.0° |
| C4 | C3 | C6 | N | 165.7° | 179.9° |
| C4 | C3 | C6 | C9 | 14.8° | 0.3° |
| C3 | C4 | C5 | H2 | 180.0° | 180.0° |
| C1 | C2 | C3 | O2 | 178.7° | 180.0° |
| C1 | C2 | C3 | C6 | 179.8° | 180.0° |
| C1 | C2 | O2 | H23 | 180.0° | 90.0° |
| C2 | C1 | C | H25 | 179.5° | 179.8° |
| C2 | C3 | C6 | N | 14.7° | 0.0° |
| C2 | C3 | C6 | C9 | 164.7° | 179.6° |
| C2 | C3 | C4 | H1 | 179.4° | 180.0° |
| C3 | C2 | O2 | H23 | 1.3° | 90.1° |
| C3 | C2 | C1 | H24 | 179.9° | 180.0° |
| C6 | C3 | C2 | O2 | 1.5° | 0.0° |
| C3 | C6 | N | C9 | 179.4° | 179.6° |
| C3 | C6 | N | N1 | 179.4° | 179.7° |
| C3 | C6 | C9 | C8 | 179.4° | 179.8° |
| C6 | C3 | C4 | H1 | 0.1° | 0.1° |
| C3 | C6 | C9 | H3 | 0.5° | 0.4° |
| O2 | C2 | C1 | H24 | 1.4° | 0.0° |
| N | C6 | C9 | C8 | 0.0° | 0.1° |
| C6 | N | N1 | C7 | 0.1° | 0.1° |
| N | C6 | C9 | H3 | 179.9° | 180.0° |
| C9 | C6 | N | N1 | 1.2° | 0.1° |
| C6 | C9 | C8 | H3 | 180.0° | 179.9° |
| C6 | C9 | C8 | C7 | 2.0° | 0.1° |
| C6 | C9 | C8 | N2 | 174.9° | 179.9° |
| N | N1 | C7 | C8 | 2.1° | 0.0° |
| N | N1 | C7 | N4 | 173.6° | 180.0° |
| C9 | C8 | C7 | N1 | 3.1° | 0.1° |
| C9 | C8 | C7 | N2 | 177.1° | 179.9° |
| C9 | C8 | N2 | C10 | 17.4° | 64.3° |
| C9 | C8 | C7 | N4 | 172.1° | 180.0° |
| C9 | C8 | N2 | C13 | 113.7° | 60.0° |
| N1 | C7 | C8 | N4 | 175.3° | 180.0° |
| N1 | C7 | C8 | N2 | 174.0° | 180.0° |
| N1 | C7 | N4 | H12 | 0.0° | 0.0° |
| N1 | C7 | N4 | H13 | 120.0° | 180.0° |
| C7 | C8 | N2 | C10 | 165.6° | 115.6° |
| C7 | C8 | N2 | C13 | 63.2° | 120.0° |
| C7 | C8 | C9 | H3 | 178.0° | 180.0° |
| C8 | C7 | N4 | H12 | 175.5° | 180.0° |
| C8 | C7 | N4 | H13 | 64.5° | 0.0° |
| C8 | N2 | C10 | C11 | 163.2° | 172.7° |
| C8 | N2 | C10 | C13 | 134.3° | 124.2° |
| N2 | C8 | C7 | N4 | 10.7° | 0.0° |
| C8 | N2 | C13 | C12 | 162.0° | 172.7° |
| N2 | C8 | C9 | H3 | 5.0° | 0.1° |
| C8 | N2 | C10 | H4 | 43.1° | 67.3° |
| C8 | N2 | C10 | H5 | 76.7° | 52.7° |
| C8 | N2 | C13 | H10 | 41.9° | 52.8° |
| C8 | N2 | C13 | H11 | 78.0° | 67.4° |
| C11 | C10 | N2 | H4 | 120.1° | 120.0° |
| C11 | C10 | N2 | H5 | 120.1° | 120.0° |
| C10 | C11 | N3 | H6 | 120.2° | 119.7° |
| C10 | C11 | N3 | H7 | 120.2° | 119.7° |
| C11 | C10 | N2 | C13 | 62.5° | 63.1° |
| C10 | C11 | N3 | C12 | 49.1° | 51.1° |
| C10 | C11 | N3 | C14 | 137.9° | 128.8° |
| C11 | C10 | H4 | H5 | 119.7° | 120.1° |
| C10 | C11 | H6 | H7 | 119.3° | 120.5° |
| N2 | C10 | C11 | N3 | 54.6° | 53.8° |
| C10 | N2 | C13 | C12 | 63.2° | 63.1° |
| N2 | C10 | H4 | H5 | 119.7° | 120.0° |
| N2 | C10 | C11 | H6 | 174.8° | 173.5° |
| N2 | C10 | C11 | H7 | 65.7° | 65.9° |
| C10 | N2 | C13 | H10 | 176.7° | 177.0° |
| C10 | N2 | C13 | H11 | 56.8° | 56.8° |
| C7 | N4 | H12 | H13 | 120.0° | 180.0° |
| C11 | N3 | C12 | C14 | 172.8° | 180.0° |
| C11 | N3 | C14 | O | 4.4° | 0.0° |
| C11 | N3 | C12 | C13 | 49.6° | 51.1° |
| C11 | N3 | C14 | O1 | 177.6° | 180.0° |
| N3 | C11 | C10 | H4 | 174.7° | 66.1° |
| N3 | C11 | C10 | H5 | 65.5° | 173.8° |
| N3 | C11 | H6 | H7 | 119.3° | 120.5° |
| C11 | N3 | C12 | H8 | 169.7° | 170.9° |
| C11 | N3 | C12 | H9 | 70.6° | 68.7° |
| N2 | C13 | C12 | N3 | 55.8° | 53.8° |
| N2 | C13 | C12 | H10 | 120.1° | 120.0° |
| N2 | C13 | C12 | H11 | 120.1° | 119.9° |
| C13 | N2 | C10 | H4 | 177.4° | 56.9° |
| C13 | N2 | C10 | H5 | 57.6° | 176.9° |
| N2 | C13 | C12 | H8 | 175.9° | 173.5° |
| N2 | C13 | C12 | H9 | 64.4° | 65.9° |
| N2 | C13 | H10 | H11 | 119.8° | 120.1° |
| C12 | N3 | C14 | O | 176.8° | 180.0° |
| N3 | C12 | C13 | H8 | 120.1° | 119.7° |
| N3 | C12 | C13 | H9 | 120.1° | 119.7° |
| C12 | N3 | C14 | O1 | 5.2° | 0.0° |
| C12 | N3 | C11 | H6 | 169.3° | 170.9° |
| C12 | N3 | C11 | H7 | 71.1° | 68.5° |
| N3 | C12 | H8 | H9 | 119.7° | 120.3° |
| N3 | C12 | C13 | H10 | 175.8° | 173.8° |
| N3 | C12 | C13 | H11 | 64.3° | 66.1° |
| N3 | C14 | O | O1 | 177.7° | 180.0° |
| C14 | N3 | C12 | C13 | 137.7° | 128.8° |
| N3 | C14 | O1 | C15 | 179.7° | 180.0° |
| C14 | N3 | C11 | H6 | 17.7° | 9.1° |
| C14 | N3 | C11 | H7 | 101.9° | 111.5° |
| C14 | N3 | C12 | H8 | 17.5° | 9.1° |
| C14 | N3 | C12 | H9 | 102.2° | 111.3° |
| O | C14 | O1 | C15 | 2.4° | 0.0° |
| C13 | C12 | H8 | H9 | 119.6° | 120.6° |
| C12 | C13 | H10 | H11 | 119.8° | 120.0° |
| C14 | O1 | C15 | C16 | 62.3° | 60.0° |
| C14 | O1 | C15 | C18 | 59.4° | 60.0° |
| C14 | O1 | C15 | C17 | 178.5° | 180.0° |
| O1 | C15 | C16 | C18 | 119.6° | 120.0° |
| O1 | C15 | C16 | C17 | 115.9° | 120.0° |
| O1 | C15 | C18 | C17 | 115.7° | 120.0° |
| O1 | C15 | C18 | H14 | 180.0° | 180.0° |
| O1 | C15 | C18 | H15 | 60.0° | 60.0° |
| O1 | C15 | C18 | H16 | 60.0° | 60.0° |
| O1 | C15 | C17 | H17 | 180.0° | 60.0° |
| O1 | C15 | C17 | H18 | 60.0° | 59.9° |
| O1 | C15 | C17 | H19 | 60.0° | 180.0° |
| O1 | C15 | C16 | H20 | 180.0° | 180.0° |
| O1 | C15 | C16 | H21 | 60.0° | 60.0° |
| O1 | C15 | C16 | H22 | 60.0° | 60.0° |
| C16 | C15 | C18 | C17 | 124.4° | 120.0° |
| C16 | C15 | C18 | H14 | 60.1° | 60.1° |
| C16 | C15 | C18 | H15 | 179.9° | 60.0° |
| C16 | C15 | C18 | H16 | 60.0° | 180.0° |
| C16 | C15 | C17 | H17 | 62.1° | 180.0° |
| C16 | C15 | C17 | H18 | 57.9° | 60.0° |
| C16 | C15 | C17 | H19 | 177.9° | 60.1° |
| C15 | C16 | H20 | H21 | 120.0° | 119.9° |
| C15 | C16 | H20 | H22 | 120.0° | 120.0° |
| C15 | C16 | H21 | H22 | 120.0° | 120.0° |
| C15 | C18 | H14 | H15 | 120.0° | 120.0° |
| C15 | C18 | H14 | H16 | 120.0° | 120.0° |
| C15 | C18 | H15 | H16 | 120.0° | 120.0° |
| C18 | C15 | C17 | H17 | 62.7° | 60.0° |
| C18 | C15 | C17 | H18 | 177.3° | 180.0° |
| C18 | C15 | C17 | H19 | 57.3° | 60.0° |
| C18 | C15 | C16 | H20 | 60.4° | 60.0° |
| C18 | C15 | C16 | H21 | 59.6° | 180.0° |
| C18 | C15 | C16 | H22 | 179.6° | 60.0° |
| C17 | C15 | C18 | H14 | 64.3° | 60.0° |
| C17 | C15 | C18 | H15 | 55.7° | 180.0° |
| C17 | C15 | C18 | H16 | 175.7° | 60.0° |
| C15 | C17 | H17 | H18 | 120.0° | 120.0° |
| C15 | C17 | H17 | H19 | 120.0° | 120.0° |
| C15 | C17 | H18 | H19 | 120.0° | 120.0° |
| C17 | C15 | C16 | H20 | 64.1° | 60.0° |
| C17 | C15 | C16 | H21 | 175.9° | 59.9° |
| C17 | C15 | C16 | H22 | 55.9° | 180.0° |
| H1 | C4 | C5 | H2 | 0.0° | 0.3° |
| H2 | C5 | C | H25 | 0.5° | 0.0° |
| H4 | C10 | C11 | H6 | 65.1° | 53.6° |
| H4 | C10 | C11 | H7 | 54.4° | 174.2° |
| H5 | C10 | C11 | H6 | 54.7° | 66.4° |
| H5 | C10 | C11 | H7 | 174.2° | 54.1° |
| H8 | C12 | C13 | H10 | 64.0° | 66.5° |
| H8 | C12 | C13 | H11 | 55.9° | 53.6° |
| H9 | C12 | C13 | H10 | 55.7° | 54.0° |
| H9 | C12 | C13 | H11 | 175.6° | 174.1° |
| H14 | C18 | H15 | H16 | 120.0° | 120.0° |
| H17 | C17 | H18 | H19 | 119.9° | 120.0° |
| H20 | C16 | H21 | H22 | 120.0° | 120.1° |
| H24 | C1 | C | H25 | 0.5° | 0.3° |
