QJ4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C04 | sing | 1.51Å | 1.53Å | |
| C04 | C03 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.37Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.41Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.35Å | |
| C02 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| C06 | N01 | sing | 1.32Å | 1.35Å | Aromatic |
| C06 | C08 | sing | 1.51Å | 1.53Å | |
| C10 | C09 | sing | 1.53Å | 1.55Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C09 | C08 | sing | 1.53Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | C26 | sing | 1.51Å | 1.52Å | |
| N21 | C22 | doub | 1.32Å | 1.35Å | Aromatic |
| N21 | C26 | sing | 1.32Å | 1.36Å | Aromatic |
| N22 | C22 | sing | 1.39Å | 1.35Å | |
| C22 | C23 | sing | 1.39Å | 1.39Å | Aromatic |
| C26 | C25 | doub | 1.38Å | 1.39Å | Aromatic |
| C25 | C24 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | C27 | sing | 1.51Å | 1.51Å | |
| N22 | H1 | sing | 0.97Å | 1.00Å | |
| N22 | H2 | sing | 0.97Å | 1.00Å | |
| C23 | H3 | sing | 1.08Å | 1.08Å | |
| C27 | H4 | sing | 1.09Å | 1.10Å | |
| C27 | H5 | sing | 1.09Å | 1.10Å | |
| C27 | H6 | sing | 1.09Å | 1.10Å | |
| C25 | H7 | sing | 1.08Å | 1.08Å | |
| C14 | H8 | sing | 1.09Å | 1.10Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| C11 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C09 | H18 | sing | 1.09Å | 1.10Å | |
| C09 | H19 | sing | 1.09Å | 1.10Å | |
| C08 | H20 | sing | 1.09Å | 1.10Å | |
| C08 | H21 | sing | 1.09Å | 1.10Å | |
| N02 | H22 | sing | 0.97Å | 1.00Å | |
| N02 | H23 | sing | 0.97Å | 1.00Å | |
| C03 | H24 | sing | 1.08Å | 1.08Å | |
| C05 | H25 | sing | 1.08Å | 1.08Å | |
| C07 | H26 | sing | 1.09Å | 1.10Å | |
| C07 | H27 | sing | 1.09Å | 1.10Å | |
| C07 | H28 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C04 | C03 | 124.5° | 120.7° |
| C07 | C04 | C05 | 116.3° | 120.8° |
| C04 | C07 | H26 | 109.5° | 109.5° |
| C04 | C07 | H27 | 109.4° | 109.4° |
| C04 | C07 | H28 | 109.5° | 109.4° |
| C03 | C04 | C05 | 119.2° | 118.5° |
| C04 | C03 | C02 | 118.1° | 119.1° |
| C04 | C03 | H24 | 120.9° | 120.4° |
| C04 | C05 | C06 | 121.1° | 119.3° |
| C04 | C05 | H25 | 119.4° | 120.3° |
| C03 | C02 | N02 | 122.0° | 119.7° |
| C03 | C02 | N01 | 120.9° | 120.6° |
| C02 | C03 | H24 | 121.0° | 120.5° |
| C05 | C06 | N01 | 119.6° | 120.9° |
| C05 | C06 | C08 | 118.1° | 119.6° |
| C06 | C05 | H25 | 119.5° | 120.4° |
| N02 | C02 | N01 | 117.1° | 119.7° |
| C02 | N02 | H22 | 109.5° | 120.0° |
| C02 | N02 | H23 | 109.5° | 120.0° |
| C02 | N01 | C06 | 121.0° | 121.6° |
| N01 | C06 | C08 | 122.4° | 119.5° |
| C06 | C08 | C09 | 111.5° | 109.5° |
| C06 | C08 | H20 | 109.0° | 109.5° |
| C06 | C08 | H21 | 108.9° | 109.5° |
| C09 | C10 | C11 | 116.6° | 109.5° |
| C10 | C09 | C08 | 112.7° | 109.4° |
| C09 | C10 | H16 | 107.7° | 109.5° |
| C09 | C10 | H17 | 107.6° | 109.5° |
| C10 | C09 | H18 | 108.6° | 109.5° |
| C10 | C09 | H19 | 108.7° | 109.5° |
| C10 | C11 | C12 | 113.8° | 109.5° |
| C10 | C11 | H14 | 108.4° | 109.4° |
| C10 | C11 | H15 | 108.4° | 109.5° |
| C11 | C10 | H16 | 107.6° | 109.4° |
| C11 | C10 | H17 | 107.7° | 109.5° |
| C08 | C09 | H18 | 108.6° | 109.4° |
| C08 | C09 | H19 | 108.6° | 109.5° |
| C09 | C08 | H20 | 108.9° | 109.4° |
| C09 | C08 | H21 | 109.0° | 109.5° |
| C11 | C12 | C13 | 109.0° | 109.5° |
| C11 | C12 | H12 | 109.6° | 109.5° |
| C11 | C12 | H13 | 109.6° | 109.4° |
| C12 | C11 | H14 | 108.4° | 109.5° |
| C12 | C11 | H15 | 108.4° | 109.5° |
| C12 | C13 | C14 | 113.8° | 109.5° |
| C12 | C13 | H10 | 108.4° | 109.5° |
| C12 | C13 | H11 | 108.4° | 109.4° |
| C13 | C12 | H12 | 109.6° | 109.5° |
| C13 | C12 | H13 | 109.6° | 109.5° |
| C13 | C14 | C26 | 110.0° | 109.5° |
| C13 | C14 | H8 | 109.4° | 109.5° |
| C13 | C14 | H9 | 109.3° | 109.4° |
| C14 | C13 | H10 | 108.4° | 109.5° |
| C14 | C13 | H11 | 108.4° | 109.5° |
| C14 | C26 | N21 | 120.3° | 119.6° |
| C14 | C26 | C25 | 120.0° | 119.6° |
| C26 | C14 | H8 | 109.3° | 109.5° |
| C26 | C14 | H9 | 109.4° | 109.5° |
| C22 | N21 | C26 | 121.9° | 121.6° |
| N21 | C22 | N22 | 120.5° | 119.7° |
| N21 | C22 | C23 | 120.0° | 120.6° |
| N21 | C26 | C25 | 119.7° | 120.8° |
| N22 | C22 | C23 | 119.6° | 119.7° |
| C22 | N22 | H1 | 109.5° | 120.0° |
| C22 | N22 | H2 | 109.5° | 120.0° |
| C22 | C23 | C24 | 119.4° | 119.1° |
| C22 | C23 | H3 | 120.3° | 120.5° |
| C26 | C25 | C24 | 119.2° | 119.3° |
| C26 | C25 | H7 | 120.4° | 120.3° |
| C25 | C24 | C23 | 119.7° | 118.5° |
| C25 | C24 | C27 | 120.7° | 120.7° |
| C24 | C25 | H7 | 120.4° | 120.4° |
| C23 | C24 | C27 | 119.6° | 120.8° |
| C24 | C23 | H3 | 120.3° | 120.4° |
| C24 | C27 | H4 | 109.5° | 109.4° |
| C24 | C27 | H5 | 109.5° | 109.5° |
| C24 | C27 | H6 | 109.5° | 109.5° |
| H1 | N22 | H2 | 109.5° | 120.0° |
| H4 | C27 | H5 | 109.5° | 109.5° |
| H4 | C27 | H6 | 109.5° | 109.5° |
| H5 | C27 | H6 | 109.5° | 109.5° |
| H8 | C14 | H9 | 109.4° | 109.4° |
| H10 | C13 | H11 | 109.4° | 109.5° |
| H12 | C12 | H13 | 109.5° | 109.5° |
| H14 | C11 | H15 | 109.4° | 109.5° |
| H16 | C10 | H17 | 109.5° | 109.5° |
| H18 | C09 | H19 | 109.5° | 109.5° |
| H20 | C08 | H21 | 109.5° | 109.5° |
| H22 | N02 | H23 | 109.4° | 120.0° |
| H26 | C07 | H27 | 109.5° | 109.5° |
| H26 | C07 | H28 | 109.5° | 109.5° |
| H27 | C07 | H28 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C04 | C03 | C05 | 179.9° | 179.7° |
| C07 | C04 | C03 | C02 | 179.4° | 180.0° |
| C07 | C04 | C05 | C06 | 179.5° | 179.8° |
| C07 | C04 | C03 | H24 | 0.6° | 0.1° |
| C07 | C04 | C05 | H25 | 0.5° | 0.3° |
| C04 | C07 | H26 | H27 | 120.0° | 120.0° |
| C04 | C07 | H26 | H28 | 120.0° | 120.0° |
| C04 | C07 | H27 | H28 | 120.0° | 119.9° |
| C04 | C03 | C02 | H24 | 180.0° | 179.9° |
| C03 | C04 | C05 | C06 | 0.4° | 0.5° |
| C04 | C03 | C02 | N02 | 179.9° | 180.0° |
| C04 | C03 | C02 | N01 | 1.2° | 0.1° |
| C03 | C04 | C05 | H25 | 179.6° | 180.0° |
| C03 | C04 | C07 | H26 | 90.0° | 90.0° |
| C03 | C04 | C07 | H27 | 150.0° | 150.0° |
| C03 | C04 | C07 | H28 | 30.0° | 30.1° |
| C05 | C04 | C03 | C02 | 0.5° | 0.3° |
| C04 | C05 | C06 | H25 | 180.0° | 179.5° |
| C04 | C05 | C06 | N01 | 1.4° | 0.5° |
| C04 | C05 | C06 | C08 | 179.4° | 179.8° |
| C05 | C04 | C03 | H24 | 179.5° | 179.8° |
| C05 | C04 | C07 | H26 | 90.0° | 89.7° |
| C05 | C04 | C07 | H27 | 30.0° | 30.3° |
| C05 | C04 | C07 | H28 | 150.0° | 150.2° |
| C03 | C02 | N02 | N01 | 178.9° | 179.9° |
| C03 | C02 | N01 | C06 | 3.2° | 0.1° |
| C03 | C02 | N02 | H22 | 178.9° | 180.0° |
| C03 | C02 | N02 | H23 | 58.9° | 0.1° |
| C05 | C06 | N01 | C02 | 3.3° | 0.3° |
| C05 | C06 | N01 | C08 | 179.1° | 179.7° |
| C05 | C06 | C08 | C09 | 96.2° | 124.7° |
| C05 | C06 | C08 | H20 | 143.5° | 4.8° |
| C05 | C06 | C08 | H21 | 24.1° | 115.3° |
| N02 | C02 | N01 | C06 | 177.9° | 180.0° |
| C02 | N02 | H22 | H23 | 120.0° | 180.0° |
| N02 | C02 | C03 | H24 | 0.1° | 0.2° |
| C02 | N01 | C06 | C08 | 177.6° | 180.0° |
| N01 | C02 | N02 | H22 | 0.0° | 0.1° |
| N01 | C02 | N02 | H23 | 120.0° | 180.0° |
| N01 | C02 | C03 | H24 | 178.8° | 179.9° |
| N01 | C06 | C08 | C09 | 83.0° | 55.0° |
| N01 | C06 | C08 | H20 | 37.3° | 175.0° |
| N01 | C06 | C08 | H21 | 156.8° | 65.0° |
| N01 | C06 | C05 | H25 | 178.5° | 180.0° |
| C06 | C08 | C09 | C10 | 142.3° | 180.0° |
| C06 | C08 | C09 | H20 | 120.3° | 120.0° |
| C06 | C08 | C09 | H21 | 120.3° | 120.0° |
| C06 | C08 | C09 | H18 | 97.2° | 60.0° |
| C06 | C08 | C09 | H19 | 21.9° | 60.0° |
| C06 | C08 | H20 | H21 | 119.1° | 120.0° |
| C08 | C06 | C05 | H25 | 0.6° | 0.2° |
| C09 | C10 | C11 | H16 | 121.0° | 120.0° |
| C09 | C10 | C11 | H17 | 121.0° | 120.1° |
| C10 | C09 | C08 | H18 | 120.5° | 120.0° |
| C10 | C09 | C08 | H19 | 120.5° | 120.0° |
| C09 | C10 | C11 | C12 | 149.2° | 180.0° |
| C09 | C10 | C11 | H14 | 28.6° | 60.0° |
| C09 | C10 | C11 | H15 | 90.1° | 59.9° |
| C09 | C10 | H16 | H17 | 116.7° | 120.1° |
| C10 | C09 | H18 | H19 | 118.5° | 120.1° |
| C10 | C09 | C08 | H20 | 97.4° | 60.0° |
| C10 | C09 | C08 | H21 | 22.1° | 60.0° |
| C11 | C10 | C09 | C08 | 57.5° | 180.0° |
| C10 | C11 | C12 | H14 | 120.7° | 120.0° |
| C10 | C11 | C12 | H15 | 120.7° | 120.0° |
| C10 | C11 | C12 | C13 | 168.4° | 180.0° |
| C10 | C11 | C12 | H12 | 48.5° | 60.0° |
| C10 | C11 | C12 | H13 | 71.7° | 60.0° |
| C10 | C11 | H14 | H15 | 118.0° | 120.0° |
| C11 | C10 | H16 | H17 | 116.8° | 120.0° |
| C11 | C10 | C09 | H18 | 62.9° | 60.1° |
| C11 | C10 | C09 | H19 | 178.0° | 60.0° |
| C08 | C09 | C10 | H16 | 63.5° | 60.1° |
| C08 | C09 | C10 | H17 | 178.6° | 59.9° |
| C08 | C09 | H18 | H19 | 118.5° | 120.0° |
| C09 | C08 | H20 | H21 | 119.1° | 120.0° |
| C11 | C12 | C13 | H12 | 119.9° | 120.0° |
| C11 | C12 | C13 | H13 | 120.0° | 119.9° |
| C11 | C12 | C13 | C14 | 166.3° | 180.0° |
| C11 | C12 | C13 | H10 | 45.7° | 60.0° |
| C11 | C12 | C13 | H11 | 73.0° | 60.0° |
| C11 | C12 | H12 | H13 | 120.2° | 119.9° |
| C12 | C11 | H14 | H15 | 118.0° | 120.0° |
| C12 | C11 | C10 | H16 | 89.7° | 60.0° |
| C12 | C11 | C10 | H17 | 28.2° | 60.0° |
| C12 | C13 | C14 | H10 | 120.6° | 120.0° |
| C12 | C13 | C14 | H11 | 120.7° | 120.0° |
| C12 | C13 | C14 | C26 | 133.3° | 180.0° |
| C12 | C13 | C14 | H8 | 13.2° | 59.9° |
| C12 | C13 | C14 | H9 | 106.6° | 60.0° |
| C12 | C13 | H10 | H11 | 118.0° | 120.0° |
| C13 | C12 | H12 | H13 | 120.2° | 120.1° |
| C13 | C12 | C11 | H14 | 70.9° | 60.0° |
| C13 | C12 | C11 | H15 | 47.7° | 60.0° |
| C13 | C14 | C26 | H8 | 120.1° | 120.0° |
| C13 | C14 | C26 | H9 | 120.1° | 120.0° |
| C13 | C14 | C26 | N21 | 7.9° | 55.0° |
| C13 | C14 | C26 | C25 | 171.8° | 124.5° |
| C13 | C14 | H8 | H9 | 119.7° | 119.9° |
| C14 | C13 | H10 | H11 | 118.0° | 120.0° |
| C14 | C13 | C12 | H12 | 73.8° | 60.0° |
| C14 | C13 | C12 | H13 | 46.3° | 60.1° |
| C14 | C26 | N21 | C22 | 179.6° | 180.0° |
| C14 | C26 | N21 | C25 | 179.6° | 179.5° |
| C14 | C26 | C25 | C24 | 179.8° | 179.7° |
| C14 | C26 | C25 | H7 | 0.2° | 0.3° |
| C26 | C14 | H8 | H9 | 119.8° | 120.1° |
| C26 | C14 | C13 | H10 | 106.0° | 60.0° |
| C26 | C14 | C13 | H11 | 12.7° | 60.0° |
| N21 | C22 | N22 | C23 | 179.8° | 179.7° |
| C22 | N21 | C26 | C25 | 0.8° | 0.6° |
| N21 | C22 | C23 | C24 | 0.1° | 0.3° |
| N21 | C22 | N22 | H1 | 0.0° | 179.8° |
| N21 | C22 | N22 | H2 | 120.0° | 0.6° |
| N21 | C22 | C23 | H3 | 179.9° | 179.8° |
| C26 | N21 | C22 | N22 | 179.6° | 179.7° |
| C26 | N21 | C22 | C23 | 0.6° | 0.6° |
| N21 | C26 | C25 | C24 | 0.5° | 0.3° |
| N21 | C26 | C25 | H7 | 179.5° | 179.7° |
| N21 | C26 | C14 | H8 | 128.0° | 65.0° |
| N21 | C26 | C14 | H9 | 112.2° | 175.0° |
| N22 | C22 | C23 | C24 | 179.9° | 180.0° |
| C22 | N22 | H1 | H2 | 120.0° | 179.6° |
| N22 | C22 | C23 | H3 | 0.1° | 0.1° |
| C22 | C23 | C24 | C25 | 0.1° | 0.0° |
| C22 | C23 | C24 | H3 | 180.0° | 180.0° |
| C22 | C23 | C24 | C27 | 179.7° | 180.0° |
| C23 | C22 | N22 | H1 | 179.8° | 0.1° |
| C23 | C22 | N22 | H2 | 59.7° | 179.7° |
| C26 | C25 | C24 | H7 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.1° | 0.0° |
| C26 | C25 | C24 | C27 | 179.9° | 180.0° |
| C25 | C26 | C14 | H8 | 51.7° | 115.5° |
| C25 | C26 | C14 | H9 | 68.1° | 4.5° |
| C25 | C24 | C23 | C27 | 179.8° | 180.0° |
| C25 | C24 | C23 | H3 | 179.8° | 180.0° |
| C25 | C24 | C27 | H4 | 90.1° | 90.0° |
| C25 | C24 | C27 | H5 | 149.9° | 30.0° |
| C25 | C24 | C27 | H6 | 29.9° | 150.0° |
| C23 | C24 | C27 | H4 | 90.1° | 90.0° |
| C23 | C24 | C27 | H5 | 29.9° | 150.0° |
| C23 | C24 | C27 | H6 | 149.9° | 29.9° |
| C23 | C24 | C25 | H7 | 180.0° | 180.0° |
| C27 | C24 | C23 | H3 | 0.3° | 0.0° |
| C24 | C27 | H4 | H5 | 120.0° | 120.0° |
| C24 | C27 | H4 | H6 | 120.0° | 119.9° |
| C24 | C27 | H5 | H6 | 120.0° | 120.0° |
| C27 | C24 | C25 | H7 | 0.1° | 0.0° |
| H4 | C27 | H5 | H6 | 120.0° | 120.0° |
| H8 | C14 | C13 | H10 | 133.9° | 179.9° |
| H8 | C14 | C13 | H11 | 107.4° | 60.0° |
| H9 | C14 | C13 | H10 | 14.1° | 60.0° |
| H9 | C14 | C13 | H11 | 132.8° | 179.9° |
| H10 | C13 | C12 | H12 | 165.6° | 180.0° |
| H10 | C13 | C12 | H13 | 74.3° | 59.9° |
| H11 | C13 | C12 | H12 | 46.9° | 60.0° |
| H11 | C13 | C12 | H13 | 167.0° | 180.0° |
| H12 | C12 | C11 | H14 | 169.1° | 179.9° |
| H12 | C12 | C11 | H15 | 72.2° | 60.1° |
| H13 | C12 | C11 | H14 | 49.0° | 60.0° |
| H13 | C12 | C11 | H15 | 167.7° | 180.0° |
| H14 | C11 | C10 | H16 | 149.6° | 180.0° |
| H14 | C11 | C10 | H17 | 92.4° | 60.0° |
| H15 | C11 | C10 | H16 | 31.0° | 60.0° |
| H15 | C11 | C10 | H17 | 148.9° | 180.0° |
| H16 | C10 | C09 | H18 | 176.0° | 180.0° |
| H16 | C10 | C09 | H19 | 57.0° | 59.9° |
| H17 | C10 | C09 | H18 | 58.1° | 60.0° |
| H17 | C10 | C09 | H19 | 61.0° | 180.0° |
| H18 | C09 | C08 | H20 | 23.1° | 180.0° |
| H18 | C09 | C08 | H21 | 142.5° | 60.0° |
| H19 | C09 | C08 | H20 | 142.2° | 60.0° |
| H19 | C09 | C08 | H21 | 98.4° | 180.0° |
| H26 | C07 | H27 | H28 | 120.0° | 120.1° |
