QJ2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C07 | C04 | sing | 1.51Å | 1.52Å | |
| C04 | C03 | doub | 1.38Å | 1.39Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.39Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.41Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C24 | sing | 1.51Å | 1.51Å | |
| C23 | C24 | doub | 1.38Å | 1.41Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.40Å | Aromatic |
| N22 | C22 | sing | 1.39Å | 1.35Å | |
| C24 | C25 | sing | 1.39Å | 1.40Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.34Å | |
| C02 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| C06 | N01 | sing | 1.32Å | 1.33Å | Aromatic |
| C06 | C08 | sing | 1.51Å | 1.54Å | |
| C22 | N21 | doub | 1.32Å | 1.36Å | Aromatic |
| C08 | C09 | sing | 1.53Å | 1.50Å | |
| C25 | C26 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | C10 | sing | 1.53Å | 1.52Å | |
| N21 | C26 | sing | 1.32Å | 1.35Å | Aromatic |
| C10 | C11 | sing | 1.53Å | 1.52Å | |
| C26 | C12 | sing | 1.51Å | 1.50Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| 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 | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C10 | H12 | sing | 1.09Å | 1.10Å | |
| C10 | H13 | sing | 1.09Å | 1.10Å | |
| C09 | H14 | sing | 1.09Å | 1.10Å | |
| C09 | H15 | sing | 1.09Å | 1.10Å | |
| C08 | H16 | sing | 1.09Å | 1.10Å | |
| C08 | H17 | sing | 1.09Å | 1.10Å | |
| N02 | H18 | sing | 0.97Å | 1.00Å | |
| N02 | H19 | sing | 0.97Å | 1.00Å | |
| C03 | H20 | sing | 1.08Å | 1.08Å | |
| C05 | H21 | sing | 1.08Å | 1.08Å | |
| C07 | H22 | sing | 1.09Å | 1.10Å | |
| C07 | H23 | sing | 1.09Å | 1.10Å | |
| C07 | H24 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C04 | C03 | 123.0° | 120.8° |
| C07 | C04 | C05 | 118.4° | 120.7° |
| C04 | C07 | H22 | 109.5° | 109.4° |
| C04 | C07 | H23 | 109.5° | 109.5° |
| C04 | C07 | H24 | 109.5° | 109.4° |
| C03 | C04 | C05 | 118.6° | 118.5° |
| C04 | C03 | C02 | 117.7° | 119.1° |
| C04 | C03 | H20 | 121.2° | 120.5° |
| C04 | C05 | C06 | 121.8° | 119.3° |
| C04 | C05 | H21 | 119.1° | 120.3° |
| C03 | C02 | N02 | 122.9° | 119.7° |
| C03 | C02 | N01 | 121.9° | 120.6° |
| C02 | C03 | H20 | 121.2° | 120.4° |
| C05 | C06 | N01 | 118.4° | 120.8° |
| C05 | C06 | C08 | 123.4° | 119.6° |
| C06 | C05 | H21 | 119.1° | 120.4° |
| C27 | C24 | C23 | 121.3° | 120.8° |
| C27 | C24 | C25 | 118.7° | 120.7° |
| C24 | C27 | H4 | 109.5° | 109.5° |
| C24 | C27 | H5 | 109.4° | 109.5° |
| C24 | C27 | H6 | 109.5° | 109.4° |
| C24 | C23 | C22 | 118.4° | 119.1° |
| C23 | C24 | C25 | 120.0° | 118.5° |
| C24 | C23 | H3 | 120.8° | 120.4° |
| C23 | C22 | N22 | 122.3° | 119.7° |
| C23 | C22 | N21 | 120.4° | 120.6° |
| C22 | C23 | H3 | 120.8° | 120.5° |
| N22 | C22 | N21 | 117.4° | 119.7° |
| C22 | N22 | H1 | 109.5° | 120.0° |
| C22 | N22 | H2 | 109.5° | 120.0° |
| C24 | C25 | C26 | 118.8° | 119.3° |
| C24 | C25 | H7 | 120.6° | 120.3° |
| N02 | C02 | N01 | 115.2° | 119.7° |
| C02 | N02 | H18 | 109.5° | 120.0° |
| C02 | N02 | H19 | 109.5° | 120.0° |
| C02 | N01 | C06 | 121.6° | 121.6° |
| N01 | C06 | C08 | 118.2° | 119.6° |
| C06 | C08 | C09 | 113.6° | 109.5° |
| C06 | C08 | H16 | 108.4° | 109.5° |
| C06 | C08 | H17 | 108.4° | 109.5° |
| C22 | N21 | C26 | 121.9° | 121.6° |
| C08 | C09 | C10 | 106.4° | 109.5° |
| C08 | C09 | H14 | 110.2° | 109.5° |
| C08 | C09 | H15 | 110.2° | 109.5° |
| C09 | C08 | H16 | 108.4° | 109.4° |
| C09 | C08 | H17 | 108.4° | 109.4° |
| C25 | C26 | N21 | 120.6° | 120.9° |
| C25 | C26 | C12 | 121.3° | 119.5° |
| C26 | C25 | H7 | 120.6° | 120.4° |
| C09 | C10 | C11 | 112.9° | 109.5° |
| C09 | C10 | H12 | 108.6° | 109.5° |
| C09 | C10 | H13 | 108.6° | 109.4° |
| C10 | C09 | H14 | 110.2° | 109.5° |
| C10 | C09 | H15 | 110.2° | 109.4° |
| N21 | C26 | C12 | 118.1° | 119.6° |
| C10 | C11 | C12 | 111.1° | 109.5° |
| C10 | C11 | H10 | 109.1° | 109.5° |
| C10 | C11 | H11 | 109.1° | 109.4° |
| C11 | C10 | H12 | 108.6° | 109.5° |
| C11 | C10 | H13 | 108.6° | 109.5° |
| C26 | C12 | C11 | 106.1° | 109.4° |
| C26 | C12 | H8 | 110.3° | 109.5° |
| C26 | C12 | H9 | 110.3° | 109.5° |
| C11 | C12 | H8 | 110.3° | 109.5° |
| C11 | C12 | H9 | 110.3° | 109.4° |
| C12 | C11 | H10 | 109.1° | 109.5° |
| C12 | C11 | H11 | 109.1° | 109.5° |
| H1 | N22 | H2 | 109.5° | 120.0° |
| H4 | C27 | H5 | 109.5° | 109.5° |
| H4 | C27 | H6 | 109.4° | 109.5° |
| H5 | C27 | H6 | 109.5° | 109.5° |
| H8 | C12 | H9 | 109.4° | 109.5° |
| H10 | C11 | H11 | 109.4° | 109.5° |
| H12 | C10 | H13 | 109.4° | 109.5° |
| H14 | C09 | H15 | 109.5° | 109.4° |
| H16 | C08 | H17 | 109.5° | 109.5° |
| H18 | N02 | H19 | 109.5° | 120.0° |
| H22 | C07 | H23 | 109.5° | 109.5° |
| H22 | C07 | H24 | 109.5° | 109.5° |
| H23 | C07 | H24 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C04 | C03 | C05 | 178.1° | 179.8° |
| C07 | C04 | C03 | C02 | 179.4° | 180.0° |
| C07 | C04 | C05 | C06 | 179.6° | 179.7° |
| C07 | C04 | C03 | H20 | 0.6° | 0.0° |
| C07 | C04 | C05 | H21 | 0.4° | 0.3° |
| C04 | C07 | H22 | H23 | 120.0° | 120.0° |
| C04 | C07 | H22 | H24 | 120.0° | 119.9° |
| C04 | C07 | H23 | H24 | 120.0° | 119.9° |
| C04 | C03 | C02 | H20 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 1.5° | 0.5° |
| C04 | C03 | C02 | N02 | 179.5° | 180.0° |
| C04 | C03 | C02 | N01 | 0.6° | 0.0° |
| C03 | C04 | C05 | H21 | 178.5° | 180.0° |
| C03 | C04 | C07 | H22 | 88.9° | 90.0° |
| C03 | C04 | C07 | H23 | 151.1° | 150.0° |
| C03 | C04 | C07 | H24 | 31.1° | 30.0° |
| C05 | C04 | C03 | C02 | 1.4° | 0.3° |
| C04 | C05 | C06 | H21 | 180.0° | 179.5° |
| C04 | C05 | C06 | N01 | 0.7° | 0.6° |
| C04 | C05 | C06 | C08 | 178.5° | 179.8° |
| C05 | C04 | C03 | H20 | 178.7° | 179.8° |
| C05 | C04 | C07 | H22 | 89.1° | 89.8° |
| C05 | C04 | C07 | H23 | 30.9° | 30.3° |
| C05 | C04 | C07 | H24 | 150.8° | 150.3° |
| C03 | C02 | N02 | N01 | 178.9° | 180.0° |
| C03 | C02 | N01 | C06 | 0.1° | 0.0° |
| C03 | C02 | N02 | H18 | 179.0° | 180.0° |
| C03 | C02 | N02 | H19 | 58.9° | 0.0° |
| C05 | C06 | N01 | C02 | 0.1° | 0.3° |
| C05 | C06 | N01 | C08 | 177.9° | 179.7° |
| C05 | C06 | C08 | C09 | 54.2° | 124.7° |
| C05 | C06 | C08 | H16 | 66.4° | 4.7° |
| C05 | C06 | C08 | H17 | 174.8° | 115.3° |
| C27 | C24 | C23 | C25 | 180.0° | 180.0° |
| C27 | C24 | C23 | C22 | 179.1° | 179.9° |
| C27 | C24 | C25 | C26 | 179.4° | 180.0° |
| C27 | C24 | C23 | H3 | 0.9° | 0.0° |
| C24 | C27 | H4 | H5 | 120.0° | 120.0° |
| C24 | C27 | H4 | H6 | 120.0° | 120.0° |
| C24 | C27 | H5 | H6 | 120.0° | 120.0° |
| C27 | C24 | C25 | H7 | 0.6° | 0.0° |
| C24 | C23 | C22 | H3 | 180.0° | 180.0° |
| C24 | C23 | C22 | N22 | 179.8° | 180.0° |
| C24 | C23 | C22 | N21 | 0.9° | 0.2° |
| C23 | C24 | C25 | C26 | 0.6° | 0.0° |
| C23 | C24 | C27 | H4 | 90.0° | 90.0° |
| C23 | C24 | C27 | H5 | 150.0° | 150.0° |
| C23 | C24 | C27 | H6 | 30.0° | 30.0° |
| C23 | C24 | C25 | H7 | 179.4° | 180.0° |
| C23 | C22 | N22 | N21 | 179.3° | 179.8° |
| C22 | C23 | C24 | C25 | 0.9° | 0.0° |
| C23 | C22 | N21 | C26 | 0.7° | 0.5° |
| C23 | C22 | N22 | H1 | 179.4° | 179.8° |
| C23 | C22 | N22 | H2 | 59.4° | 0.0° |
| N22 | C22 | N21 | C26 | 180.0° | 179.8° |
| C22 | N22 | H1 | H2 | 120.0° | 179.7° |
| N22 | C22 | C23 | H3 | 0.2° | 0.0° |
| C24 | C25 | C26 | H7 | 180.0° | 180.0° |
| C24 | C25 | C26 | N21 | 0.4° | 0.3° |
| C24 | C25 | C26 | C12 | 179.0° | 180.0° |
| C25 | C24 | C23 | H3 | 179.1° | 180.0° |
| C25 | C24 | C27 | H4 | 90.0° | 90.0° |
| C25 | C24 | C27 | H5 | 30.0° | 30.0° |
| C25 | C24 | C27 | H6 | 150.0° | 150.0° |
| N02 | C02 | N01 | C06 | 178.8° | 180.0° |
| C02 | N02 | H18 | H19 | 120.0° | 180.0° |
| N02 | C02 | C03 | H20 | 0.5° | 0.0° |
| C02 | N01 | C06 | C08 | 177.8° | 180.0° |
| N01 | C02 | N02 | H18 | 0.0° | 0.0° |
| N01 | C02 | N02 | H19 | 120.0° | 180.0° |
| N01 | C02 | C03 | H20 | 179.4° | 180.0° |
| N01 | C06 | C08 | C09 | 128.1° | 55.0° |
| N01 | C06 | C08 | H16 | 111.3° | 175.0° |
| N01 | C06 | C08 | H17 | 7.5° | 65.0° |
| N01 | C06 | C05 | H21 | 179.3° | 180.0° |
| C06 | C08 | C09 | H16 | 120.6° | 120.0° |
| C06 | C08 | C09 | H17 | 120.6° | 120.0° |
| C06 | C08 | C09 | C10 | 172.0° | 180.0° |
| C06 | C08 | C09 | H14 | 68.4° | 60.0° |
| C06 | C08 | C09 | H15 | 52.5° | 60.0° |
| C06 | C08 | H16 | H17 | 118.1° | 120.0° |
| C08 | C06 | C05 | H21 | 1.5° | 0.3° |
| C22 | N21 | C26 | C25 | 0.4° | 0.5° |
| C22 | N21 | C26 | C12 | 179.1° | 179.7° |
| N21 | C22 | N22 | H1 | 0.0° | 0.0° |
| N21 | C22 | N22 | H2 | 120.0° | 179.7° |
| N21 | C22 | C23 | H3 | 179.1° | 179.7° |
| C08 | C09 | C10 | H14 | 119.5° | 120.0° |
| C08 | C09 | C10 | H15 | 119.5° | 120.0° |
| C08 | C09 | C10 | C11 | 147.0° | 180.0° |
| C08 | C09 | C10 | H12 | 92.4° | 60.0° |
| C08 | C09 | C10 | H13 | 26.5° | 60.0° |
| C08 | C09 | H14 | H15 | 121.4° | 120.0° |
| C09 | C08 | H16 | H17 | 118.1° | 119.9° |
| C25 | C26 | N21 | C12 | 178.7° | 179.8° |
| C25 | C26 | C12 | C11 | 108.4° | 125.0° |
| C25 | C26 | C12 | H8 | 132.1° | 115.0° |
| C25 | C26 | C12 | H9 | 11.1° | 5.0° |
| C09 | C10 | C11 | H12 | 120.5° | 120.0° |
| C09 | C10 | C11 | H13 | 120.5° | 120.0° |
| C09 | C10 | C11 | C12 | 172.2° | 180.0° |
| C09 | C10 | C11 | H10 | 67.5° | 60.0° |
| C09 | C10 | C11 | H11 | 52.0° | 60.0° |
| C09 | C10 | H12 | H13 | 118.4° | 120.0° |
| C10 | C09 | H14 | H15 | 121.4° | 119.9° |
| C10 | C09 | C08 | H16 | 51.4° | 60.0° |
| C10 | C09 | C08 | H17 | 67.4° | 60.0° |
| N21 | C26 | C12 | C11 | 70.2° | 54.8° |
| N21 | C26 | C25 | H7 | 179.6° | 179.8° |
| N21 | C26 | C12 | H8 | 49.3° | 65.2° |
| N21 | C26 | C12 | H9 | 170.3° | 174.7° |
| C10 | C11 | C12 | C26 | 53.2° | 180.0° |
| C10 | C11 | C12 | H10 | 120.3° | 120.0° |
| C10 | C11 | C12 | H11 | 120.3° | 119.9° |
| C10 | C11 | C12 | H8 | 172.7° | 60.0° |
| C10 | C11 | C12 | H9 | 66.3° | 60.0° |
| C10 | C11 | H10 | H11 | 119.2° | 120.0° |
| C11 | C10 | H12 | H13 | 118.4° | 120.0° |
| C11 | C10 | C09 | H14 | 27.5° | 59.9° |
| C11 | C10 | C09 | H15 | 93.5° | 60.0° |
| C26 | C12 | C11 | H8 | 119.5° | 120.0° |
| C26 | C12 | C11 | H9 | 119.5° | 120.0° |
| C12 | C26 | C25 | H7 | 1.0° | 0.0° |
| C26 | C12 | H8 | H9 | 121.5° | 120.1° |
| C26 | C12 | C11 | H10 | 173.5° | 60.0° |
| C26 | C12 | C11 | H11 | 67.1° | 60.0° |
| C11 | C12 | H8 | H9 | 121.6° | 120.0° |
| C12 | C11 | H10 | H11 | 119.2° | 120.0° |
| C12 | C11 | C10 | H12 | 51.7° | 60.0° |
| C12 | C11 | C10 | H13 | 67.2° | 60.0° |
| H4 | C27 | H5 | H6 | 120.0° | 120.0° |
| H8 | C12 | C11 | H10 | 67.0° | 180.0° |
| H8 | C12 | C11 | H11 | 52.4° | 60.0° |
| H9 | C12 | C11 | H10 | 54.0° | 60.0° |
| H9 | C12 | C11 | H11 | 173.5° | 180.0° |
| H10 | C11 | C10 | H12 | 172.0° | 180.0° |
| H10 | C11 | C10 | H13 | 53.1° | 60.0° |
| H11 | C11 | C10 | H12 | 68.5° | 60.0° |
| H11 | C11 | C10 | H13 | 172.5° | 180.0° |
| H12 | C10 | C09 | H14 | 148.0° | 180.0° |
| H12 | C10 | C09 | H15 | 27.1° | 60.0° |
| H13 | C10 | C09 | H14 | 93.0° | 60.1° |
| H13 | C10 | C09 | H15 | 146.0° | 180.0° |
| H14 | C09 | C08 | H16 | 171.0° | 180.0° |
| H14 | C09 | C08 | H17 | 52.2° | 60.0° |
| H15 | C09 | C08 | H16 | 68.1° | 60.0° |
| H15 | C09 | C08 | H17 | 173.1° | 180.0° |
| H22 | C07 | H23 | H24 | 120.0° | 120.1° |
