JQF
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O | C4 | doub | 1.21Å | 1.22Å | |
| C4 | C3 | sing | 1.51Å | 1.52Å | |
| C4 | N | sing | 1.35Å | 1.35Å | |
| C3 | C1 | sing | 1.53Å | 1.53Å | |
| C1 | C | sing | 1.53Å | 1.53Å | |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| N | C5 | sing | 1.40Å | 1.38Å | |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.40Å | 1.40Å | Aromatic |
| C10 | C9 | sing | 1.38Å | 1.40Å | Aromatic |
| C9 | C8 | doub | 1.40Å | 1.38Å | Aromatic |
| C8 | C11 | sing | 1.48Å | 1.47Å | |
| C11 | N2 | sing | 1.37Å | 1.35Å | |
| C11 | N1 | doub | 1.31Å | 1.37Å | |
| N2 | C18 | sing | 1.35Å | 1.36Å | |
| C18 | O1 | doub | 1.22Å | 1.25Å | |
| C18 | C17 | sing | 1.47Å | 1.48Å | |
| N1 | C12 | sing | 1.35Å | 1.35Å | |
| C12 | C17 | sing | 1.41Å | 1.48Å | Aromatic |
| C12 | C13 | doub | 1.40Å | 1.40Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.37Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.41Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| N | H | sing | 0.97Å | 1.00Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C | HC1 | sing | 1.09Å | 1.10Å | |
| C | HC2 | sing | 1.09Å | 1.10Å | |
| C | HC3 | sing | 1.09Å | 1.10Å | |
| C2 | H21C | sing | 1.09Å | 1.10Å | |
| C2 | H22C | sing | 1.09Å | 1.10Å | |
| C2 | H23C | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N2 | H2 | sing | 0.97Å | 1.00Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O | C4 | C3 | 117.1° | 120.0° |
| O | C4 | N | 125.5° | 120.0° |
| C3 | C4 | N | 117.3° | 120.0° |
| C4 | C3 | C1 | 108.8° | 109.5° |
| C4 | C3 | H31C | 109.6° | 109.4° |
| C4 | C3 | H32C | 109.6° | 109.5° |
| C4 | N | C5 | 125.6° | 120.0° |
| C4 | N | H | 117.2° | 120.0° |
| C3 | C1 | C | 112.8° | 109.5° |
| C3 | C1 | C2 | 110.2° | 109.5° |
| C1 | C3 | H31C | 109.6° | 109.4° |
| C1 | C3 | H32C | 109.6° | 109.5° |
| C3 | C1 | H1 | 107.8° | 109.5° |
| C | C1 | C2 | 110.0° | 109.5° |
| C | C1 | H1 | 107.9° | 109.4° |
| C1 | C | HC1 | 109.5° | 109.4° |
| C1 | C | HC2 | 109.4° | 109.5° |
| C1 | C | HC3 | 109.5° | 109.5° |
| C2 | C1 | H1 | 107.9° | 109.5° |
| C1 | C2 | H21C | 109.5° | 109.5° |
| C1 | C2 | H22C | 109.5° | 109.5° |
| C1 | C2 | H23C | 109.5° | 109.5° |
| N | C5 | C6 | 118.5° | 119.9° |
| N | C5 | C10 | 125.4° | 120.0° |
| C5 | N | H | 117.2° | 120.0° |
| C6 | C5 | C10 | 115.9° | 120.2° |
| C5 | C6 | C7 | 122.6° | 120.1° |
| C5 | C6 | H6 | 118.7° | 120.0° |
| C5 | C10 | C9 | 122.1° | 120.1° |
| C5 | C10 | H10 | 118.9° | 119.9° |
| C6 | C7 | C8 | 120.4° | 119.9° |
| C7 | C6 | H6 | 118.7° | 119.9° |
| C6 | C7 | H7 | 119.8° | 120.1° |
| C7 | C8 | C9 | 117.5° | 119.8° |
| C7 | C8 | C11 | 121.6° | 120.1° |
| C8 | C7 | H7 | 119.8° | 120.0° |
| C10 | C9 | C8 | 121.3° | 119.9° |
| C9 | C10 | H10 | 119.0° | 120.0° |
| C10 | C9 | H9 | 119.4° | 120.0° |
| C9 | C8 | C11 | 120.5° | 120.1° |
| C8 | C9 | H9 | 119.4° | 120.0° |
| C8 | C11 | N2 | 121.5° | 118.4° |
| C8 | C11 | N1 | 116.7° | 118.5° |
| N2 | C11 | N1 | 121.7° | 123.0° |
| C11 | N2 | C18 | 124.4° | 120.4° |
| C11 | N2 | H2 | 117.8° | 119.8° |
| C11 | N1 | C12 | 119.3° | 121.7° |
| N2 | C18 | O1 | 121.8° | 121.3° |
| N2 | C18 | C17 | 116.6° | 117.5° |
| C18 | N2 | H2 | 117.8° | 119.8° |
| O1 | C18 | C17 | 121.4° | 121.2° |
| C18 | C17 | C12 | 115.9° | 118.2° |
| C18 | C17 | C16 | 122.7° | 121.8° |
| N1 | C12 | C17 | 121.8° | 119.2° |
| N1 | C12 | C13 | 121.2° | 121.5° |
| C17 | C12 | C13 | 117.0° | 119.3° |
| C12 | C17 | C16 | 121.3° | 120.0° |
| C12 | C13 | C14 | 120.4° | 119.7° |
| C12 | C13 | H13 | 119.9° | 120.1° |
| C17 | C16 | C15 | 120.1° | 119.6° |
| C17 | C16 | H16 | 119.9° | 120.2° |
| C13 | C14 | C15 | 121.4° | 120.8° |
| C14 | C13 | H13 | 119.8° | 120.2° |
| C13 | C14 | H14 | 119.3° | 119.5° |
| C14 | C15 | C16 | 119.7° | 120.6° |
| C15 | C14 | H14 | 119.3° | 119.7° |
| C14 | C15 | H15 | 120.1° | 119.7° |
| C15 | C16 | H16 | 120.0° | 120.3° |
| C16 | C15 | H15 | 120.1° | 119.7° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| HC1 | C | HC2 | 109.5° | 109.5° |
| HC1 | C | HC3 | 109.4° | 109.5° |
| HC2 | C | HC3 | 109.5° | 109.5° |
| H21C | C2 | H22C | 109.5° | 109.5° |
| H21C | C2 | H23C | 109.5° | 109.5° |
| H22C | C2 | H23C | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O | C4 | C3 | N | 179.0° | 179.8° |
| O | C4 | C3 | C1 | 85.7° | 0.0° |
| O | C4 | N | C5 | 4.4° | 5.3° |
| O | C4 | C3 | H31C | 34.2° | 120.0° |
| O | C4 | C3 | H32C | 154.5° | 120.0° |
| O | C4 | N | H | 175.6° | 174.7° |
| C4 | C3 | C1 | H31C | 119.9° | 119.9° |
| C4 | C3 | C1 | H32C | 119.9° | 120.1° |
| C4 | C3 | C1 | C | 161.6° | 175.0° |
| C4 | C3 | C1 | C2 | 75.0° | 65.0° |
| C3 | C4 | N | C5 | 176.7° | 174.5° |
| C4 | C3 | H31C | H32C | 120.3° | 120.1° |
| C3 | C4 | N | H | 3.3° | 5.5° |
| C4 | C3 | C1 | H1 | 42.6° | 55.0° |
| N | C4 | C3 | C1 | 93.3° | 179.7° |
| C4 | N | C5 | H | 180.0° | 180.0° |
| C4 | N | C5 | C6 | 163.2° | 146.6° |
| C4 | N | C5 | C10 | 12.0° | 33.7° |
| N | C4 | C3 | H31C | 146.8° | 59.8° |
| N | C4 | C3 | H32C | 26.6° | 60.3° |
| C3 | C1 | C | C2 | 123.5° | 120.0° |
| C3 | C1 | C | H1 | 119.0° | 120.0° |
| C3 | C1 | C2 | H1 | 117.5° | 120.1° |
| C1 | C3 | H31C | H32C | 120.3° | 120.0° |
| C3 | C1 | C | HC1 | 180.0° | 60.0° |
| C3 | C1 | C | HC2 | 60.0° | 179.9° |
| C3 | C1 | C | HC3 | 60.0° | 60.0° |
| C3 | C1 | C2 | H21C | 180.0° | 60.0° |
| C3 | C1 | C2 | H22C | 60.0° | 180.0° |
| C3 | C1 | C2 | H23C | 60.0° | 60.0° |
| C | C1 | C2 | H1 | 117.5° | 119.9° |
| C | C1 | C3 | H31C | 78.5° | 55.0° |
| C | C1 | C3 | H32C | 41.7° | 65.0° |
| C1 | C | HC1 | HC2 | 120.0° | 119.9° |
| C1 | C | HC1 | HC3 | 120.0° | 120.0° |
| C1 | C | HC2 | HC3 | 120.0° | 120.0° |
| C | C1 | C2 | H21C | 55.0° | 180.0° |
| C | C1 | C2 | H22C | 175.0° | 59.9° |
| C | C1 | C2 | H23C | 65.0° | 60.0° |
| C2 | C1 | C3 | H31C | 44.9° | 175.0° |
| C2 | C1 | C3 | H32C | 165.1° | 55.0° |
| C2 | C1 | C | HC1 | 56.5° | 60.0° |
| C2 | C1 | C | HC2 | 63.6° | 59.9° |
| C2 | C1 | C | HC3 | 176.5° | 180.0° |
| C1 | C2 | H21C | H22C | 120.0° | 120.0° |
| C1 | C2 | H21C | H23C | 120.0° | 120.0° |
| C1 | C2 | H22C | H23C | 120.0° | 120.0° |
| N | C5 | C6 | C10 | 175.6° | 179.7° |
| N | C5 | C6 | C7 | 178.1° | 180.0° |
| N | C5 | C10 | C9 | 176.9° | 179.9° |
| N | C5 | C6 | H6 | 1.9° | 0.0° |
| N | C5 | C10 | H10 | 3.1° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 180.0° |
| C5 | C6 | C7 | C8 | 0.4° | 0.0° |
| C6 | C5 | C10 | C9 | 1.6° | 0.2° |
| C6 | C5 | N | H | 16.8° | 33.4° |
| C6 | C5 | C10 | H10 | 178.3° | 179.7° |
| C5 | C6 | C7 | H7 | 179.5° | 180.0° |
| C10 | C5 | C6 | C7 | 2.6° | 0.3° |
| C5 | C10 | C9 | H10 | 180.0° | 179.9° |
| C5 | C10 | C9 | C8 | 1.4° | 0.1° |
| C10 | C5 | N | H | 168.0° | 146.4° |
| C10 | C5 | C6 | H6 | 177.4° | 179.7° |
| C5 | C10 | C9 | H9 | 178.5° | 179.9° |
| C6 | C7 | C8 | H7 | 180.0° | 180.0° |
| C6 | C7 | C8 | C9 | 2.7° | 0.3° |
| C6 | C7 | C8 | C11 | 175.5° | 180.0° |
| C7 | C8 | C9 | C10 | 3.6° | 0.3° |
| C7 | C8 | C9 | C11 | 172.9° | 179.8° |
| C7 | C8 | C11 | N2 | 12.8° | 180.0° |
| C7 | C8 | C11 | N1 | 162.9° | 0.2° |
| C8 | C7 | C6 | H6 | 179.5° | 180.0° |
| C7 | C8 | C9 | H9 | 176.4° | 179.7° |
| C10 | C9 | C8 | H9 | 180.0° | 180.0° |
| C10 | C9 | C8 | C11 | 176.5° | 179.9° |
| C9 | C8 | C11 | N2 | 174.6° | 0.2° |
| C9 | C8 | C11 | N1 | 9.7° | 180.0° |
| C8 | C9 | C10 | H10 | 178.6° | 180.0° |
| C9 | C8 | C7 | H7 | 177.4° | 179.7° |
| C8 | C11 | N2 | N1 | 175.5° | 179.8° |
| C8 | C11 | N2 | C18 | 179.5° | 180.0° |
| C8 | C11 | N1 | C12 | 176.5° | 180.0° |
| C11 | C8 | C7 | H7 | 4.5° | 0.0° |
| C11 | C8 | C9 | H9 | 3.5° | 0.1° |
| C8 | C11 | N2 | H2 | 0.5° | 0.0° |
| C11 | N2 | C18 | H2 | 180.0° | 180.0° |
| C11 | N2 | C18 | O1 | 177.8° | 180.0° |
| C11 | N2 | C18 | C17 | 7.1° | 0.0° |
| N2 | C11 | N1 | C12 | 0.8° | 0.2° |
| N1 | C11 | N2 | C18 | 4.0° | 0.2° |
| C11 | N1 | C12 | C17 | 1.4° | 0.0° |
| C11 | N1 | C12 | C13 | 178.9° | 180.0° |
| N1 | C11 | N2 | H2 | 176.0° | 179.8° |
| N2 | C18 | O1 | C17 | 174.8° | 180.0° |
| N2 | C18 | C17 | C12 | 7.0° | 0.3° |
| N2 | C18 | C17 | C16 | 176.1° | 180.0° |
| O1 | C18 | C17 | C12 | 177.9° | 179.8° |
| O1 | C18 | C17 | C16 | 1.0° | 0.0° |
| O1 | C18 | N2 | H2 | 2.2° | 0.1° |
| C18 | C17 | C12 | N1 | 4.6° | 0.2° |
| C18 | C17 | C12 | C16 | 177.0° | 179.8° |
| C18 | C17 | C12 | C13 | 177.8° | 179.7° |
| C18 | C17 | C16 | C15 | 177.9° | 179.8° |
| C17 | C18 | N2 | H2 | 172.9° | 179.9° |
| C18 | C17 | C16 | H16 | 2.0° | 0.0° |
| N1 | C12 | C17 | C13 | 177.6° | 180.0° |
| N1 | C12 | C17 | C16 | 178.5° | 180.0° |
| N1 | C12 | C13 | C14 | 179.5° | 179.9° |
| N1 | C12 | C13 | H13 | 0.5° | 0.0° |
| C17 | C12 | C13 | C14 | 1.9° | 0.1° |
| C12 | C17 | C16 | C15 | 1.2° | 0.0° |
| C17 | C12 | C13 | H13 | 178.1° | 180.0° |
| C12 | C17 | C16 | H16 | 178.8° | 179.8° |
| C13 | C12 | C17 | C16 | 0.9° | 0.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.9° |
| C12 | C13 | C14 | C15 | 3.3° | 0.1° |
| C12 | C13 | C14 | H14 | 176.8° | 180.0° |
| C17 | C16 | C15 | C14 | 2.5° | 0.0° |
| C17 | C16 | C15 | H16 | 180.0° | 179.8° |
| C17 | C16 | C15 | H15 | 177.6° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 3.5° | 0.1° |
| C13 | C14 | C15 | H15 | 176.5° | 179.9° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C15 | C14 | C13 | H13 | 176.7° | 180.0° |
| C14 | C15 | C16 | H16 | 177.5° | 179.8° |
| C16 | C15 | C14 | H14 | 176.5° | 180.0° |
| H31C | C3 | C1 | H1 | 162.5° | 64.9° |
| H32C | C3 | C1 | H1 | 77.3° | 175.1° |
| H1 | C1 | C | HC1 | 61.1° | 180.0° |
| H1 | C1 | C | HC2 | 178.9° | 60.0° |
| H1 | C1 | C | HC3 | 58.9° | 60.0° |
| H1 | C1 | C2 | H21C | 62.5° | 60.1° |
| H1 | C1 | C2 | H22C | 57.5° | 60.0° |
| H1 | C1 | C2 | H23C | 177.5° | 179.9° |
| HC1 | C | HC2 | HC3 | 120.0° | 120.0° |
| H21C | C2 | H22C | H23C | 120.0° | 120.0° |
| H6 | C6 | C7 | H7 | 0.5° | 0.0° |
| H10 | C10 | C9 | H9 | 1.4° | 0.0° |
| H13 | C13 | C14 | H14 | 3.2° | 0.1° |
| H16 | C16 | C15 | H15 | 2.5° | 0.2° |
| H14 | C14 | C15 | H15 | 3.5° | 0.1° |
