Q14
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C27 | C24 | sing | 1.51Å | 1.51Å | |
| C24 | C23 | doub | 1.38Å | 1.37Å | Aromatic |
| C24 | C25 | sing | 1.39Å | 1.38Å | Aromatic |
| C23 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
| C25 | C26 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | N22 | sing | 1.39Å | 1.36Å | |
| C22 | N21 | doub | 1.32Å | 1.35Å | Aromatic |
| C26 | N21 | sing | 1.32Å | 1.36Å | Aromatic |
| C26 | C28 | sing | 1.51Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C11 | C10 | sing | 1.53Å | 1.52Å | |
| O29 | C28 | sing | 1.43Å | 1.42Å | |
| O29 | C12 | sing | 1.43Å | 1.43Å | |
| C12 | C13 | sing | 1.53Å | 1.55Å | |
| C10 | O09 | sing | 1.43Å | 1.43Å | |
| C13 | N14 | sing | 1.47Å | 1.46Å | |
| O09 | C08 | sing | 1.43Å | 1.44Å | |
| N02 | C02 | sing | 1.39Å | 1.35Å | |
| C02 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| C02 | C03 | sing | 1.39Å | 1.40Å | Aromatic |
| N01 | C06 | sing | 1.32Å | 1.36Å | Aromatic |
| C08 | C06 | sing | 1.51Å | 1.52Å | |
| C03 | C04 | doub | 1.38Å | 1.40Å | Aromatic |
| C06 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.41Å | Aromatic |
| C04 | C07 | 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 | |
| C28 | H8 | sing | 1.09Å | 1.10Å | |
| C28 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| N14 | H13 | sing | 1.01Å | 1.00Å | |
| N14 | H14 | sing | 1.01Å | 1.00Å | |
| C11 | H16 | sing | 1.09Å | 1.10Å | |
| C11 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| C10 | 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) |
| C27 | C24 | C23 | 119.6° | 120.7° |
| C27 | C24 | C25 | 120.5° | 120.7° |
| C24 | C27 | H4 | 109.5° | 109.5° |
| C24 | C27 | H5 | 109.4° | 109.4° |
| C24 | C27 | H6 | 109.4° | 109.4° |
| C23 | C24 | C25 | 119.9° | 118.5° |
| C24 | C23 | C22 | 120.3° | 119.1° |
| C24 | C23 | H3 | 119.8° | 120.5° |
| C24 | C25 | C26 | 119.0° | 119.3° |
| C24 | C25 | H7 | 120.5° | 120.4° |
| C23 | C22 | N22 | 119.3° | 119.7° |
| C23 | C22 | N21 | 119.3° | 120.6° |
| C22 | C23 | H3 | 119.8° | 120.4° |
| C25 | C26 | N21 | 119.9° | 120.9° |
| C25 | C26 | C28 | 120.0° | 119.5° |
| C26 | C25 | H7 | 120.5° | 120.3° |
| N22 | C22 | N21 | 121.3° | 119.7° |
| C22 | N22 | H1 | 109.5° | 120.0° |
| C22 | N22 | H2 | 109.5° | 120.0° |
| C22 | N21 | C26 | 121.5° | 121.6° |
| N21 | C26 | C28 | 120.0° | 119.6° |
| C26 | C28 | O29 | 102.8° | 109.5° |
| C26 | C28 | H8 | 111.1° | 109.5° |
| C26 | C28 | H9 | 111.1° | 109.4° |
| C12 | C11 | C10 | 112.3° | 109.5° |
| C11 | C12 | O29 | 111.0° | 109.5° |
| C11 | C12 | C13 | 111.0° | 109.5° |
| C11 | C12 | H10 | 107.6° | 109.5° |
| C12 | C11 | H16 | 108.7° | 109.5° |
| C12 | C11 | H17 | 108.8° | 109.5° |
| C11 | C10 | O09 | 109.4° | 109.5° |
| C10 | C11 | H16 | 108.8° | 109.4° |
| C10 | C11 | H17 | 108.8° | 109.5° |
| C11 | C10 | H18 | 109.5° | 109.4° |
| C11 | C10 | H19 | 109.5° | 109.5° |
| C28 | O29 | C12 | 116.1° | 114.0° |
| O29 | C28 | H8 | 111.1° | 109.5° |
| O29 | C28 | H9 | 111.1° | 109.5° |
| O29 | C12 | C13 | 110.8° | 109.4° |
| O29 | C12 | H10 | 108.9° | 109.5° |
| C12 | C13 | N14 | 113.0° | 109.5° |
| C13 | C12 | H10 | 107.4° | 109.5° |
| C12 | C13 | H11 | 108.6° | 109.5° |
| C12 | C13 | H12 | 108.6° | 109.5° |
| C10 | O09 | C08 | 112.3° | 114.0° |
| O09 | C10 | H18 | 109.5° | 109.5° |
| O09 | C10 | H19 | 109.5° | 109.5° |
| N14 | C13 | H11 | 108.6° | 109.4° |
| N14 | C13 | H12 | 108.6° | 109.5° |
| C13 | N14 | H13 | 109.5° | 111.0° |
| C13 | N14 | H14 | 109.5° | 110.9° |
| O09 | C08 | C06 | 110.5° | 109.4° |
| O09 | C08 | H20 | 109.2° | 109.5° |
| O09 | C08 | H21 | 109.2° | 109.5° |
| N02 | C02 | N01 | 118.9° | 119.7° |
| N02 | C02 | C03 | 120.2° | 119.7° |
| C02 | N02 | H22 | 109.5° | 120.0° |
| C02 | N02 | H23 | 109.5° | 120.0° |
| N01 | C02 | C03 | 120.9° | 120.6° |
| C02 | N01 | C06 | 121.5° | 121.6° |
| C02 | C03 | C04 | 119.1° | 119.1° |
| C02 | C03 | H24 | 120.4° | 120.5° |
| N01 | C06 | C08 | 118.8° | 119.6° |
| N01 | C06 | C05 | 119.8° | 120.8° |
| C08 | C06 | C05 | 121.4° | 119.6° |
| C06 | C08 | H20 | 109.2° | 109.5° |
| C06 | C08 | H21 | 109.2° | 109.5° |
| C03 | C04 | C05 | 119.3° | 118.5° |
| C03 | C04 | C07 | 119.3° | 120.7° |
| C04 | C03 | H24 | 120.5° | 120.5° |
| C06 | C05 | C04 | 119.4° | 119.3° |
| C06 | C05 | H25 | 120.3° | 120.3° |
| C05 | C04 | C07 | 121.4° | 120.8° |
| C04 | C05 | H25 | 120.3° | 120.4° |
| C04 | C07 | H26 | 109.5° | 109.5° |
| C04 | C07 | H27 | 109.5° | 109.4° |
| C04 | C07 | H28 | 109.4° | 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 | C28 | H9 | 109.5° | 109.4° |
| H11 | C13 | H12 | 109.5° | 109.5° |
| H13 | N14 | H14 | 109.5° | 111.0° |
| H16 | C11 | H17 | 109.5° | 109.4° |
| H18 | C10 | H19 | 109.5° | 109.4° |
| H20 | C08 | H21 | 109.5° | 109.5° |
| H22 | N02 | H23 | 109.5° | 120.0° |
| H26 | C07 | H27 | 109.5° | 109.5° |
| H26 | C07 | H28 | 109.5° | 109.5° |
| H27 | C07 | H28 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C27 | C24 | C23 | C25 | 178.6° | 179.9° |
| C27 | C24 | C23 | C22 | 179.5° | 179.9° |
| C27 | C24 | C25 | C26 | 179.9° | 180.0° |
| C27 | C24 | C23 | H3 | 0.5° | 0.1° |
| C24 | C27 | H4 | H5 | 120.0° | 120.0° |
| C24 | C27 | H4 | H6 | 120.0° | 120.0° |
| C24 | C27 | H5 | H6 | 120.0° | 119.9° |
| C27 | C24 | C25 | H7 | 0.1° | 0.1° |
| C24 | C23 | C22 | H3 | 180.0° | 179.9° |
| C23 | C24 | C25 | C26 | 1.5° | 0.1° |
| C24 | C23 | C22 | N22 | 178.8° | 180.0° |
| C24 | C23 | C22 | N21 | 0.0° | 0.3° |
| C23 | C24 | C27 | H4 | 90.7° | 89.9° |
| C23 | C24 | C27 | H5 | 149.3° | 150.0° |
| C23 | C24 | C27 | H6 | 29.3° | 30.1° |
| C23 | C24 | C25 | H7 | 178.5° | 180.0° |
| C25 | C24 | C23 | C22 | 1.9° | 0.1° |
| C24 | C25 | C26 | H7 | 180.0° | 179.9° |
| C24 | C25 | C26 | N21 | 0.8° | 0.3° |
| C24 | C25 | C26 | C28 | 177.5° | 179.9° |
| C25 | C24 | C23 | H3 | 178.2° | 180.0° |
| C25 | C24 | C27 | H4 | 90.7° | 89.9° |
| C25 | C24 | C27 | H5 | 29.3° | 30.1° |
| C25 | C24 | C27 | H6 | 149.3° | 150.1° |
| C23 | C22 | N22 | N21 | 178.8° | 179.7° |
| C23 | C22 | N21 | C26 | 2.4° | 0.5° |
| C23 | C22 | N22 | H1 | 178.7° | 179.8° |
| C23 | C22 | N22 | H2 | 58.7° | 0.0° |
| C25 | C26 | N21 | C22 | 2.8° | 0.6° |
| C25 | C26 | N21 | C28 | 176.7° | 179.7° |
| C25 | C26 | C28 | O29 | 104.4° | 0.0° |
| C25 | C26 | C28 | H8 | 136.7° | 120.1° |
| C25 | C26 | C28 | H9 | 14.6° | 120.0° |
| N22 | C22 | N21 | C26 | 178.8° | 179.7° |
| C22 | N22 | H1 | H2 | 120.0° | 179.8° |
| N22 | C22 | C23 | H3 | 1.1° | 0.1° |
| C22 | N21 | C26 | C28 | 179.5° | 179.7° |
| N21 | C22 | N22 | H1 | 0.0° | 0.1° |
| N21 | C22 | N22 | H2 | 120.0° | 179.7° |
| N21 | C22 | C23 | H3 | 179.9° | 179.8° |
| N21 | C26 | C28 | O29 | 72.4° | 179.8° |
| N21 | C26 | C25 | H7 | 179.2° | 179.8° |
| N21 | C26 | C28 | H8 | 46.5° | 59.7° |
| N21 | C26 | C28 | H9 | 168.7° | 60.2° |
| C26 | C28 | O29 | H8 | 118.9° | 120.0° |
| C26 | C28 | O29 | H9 | 118.9° | 120.0° |
| C26 | C28 | O29 | C12 | 177.8° | 180.0° |
| C28 | C26 | C25 | H7 | 2.5° | 0.0° |
| C26 | C28 | H8 | H9 | 123.1° | 119.9° |
| C12 | C11 | C10 | H16 | 120.4° | 120.1° |
| C12 | C11 | C10 | H17 | 120.4° | 120.0° |
| C11 | C12 | O29 | C28 | 87.7° | 150.0° |
| C11 | C12 | O29 | C13 | 123.8° | 120.0° |
| C11 | C12 | O29 | H10 | 118.2° | 120.0° |
| C11 | C12 | C13 | H10 | 117.4° | 120.0° |
| C12 | C11 | C10 | O09 | 65.4° | 180.0° |
| C11 | C12 | C13 | N14 | 171.0° | 175.0° |
| C11 | C12 | C13 | H11 | 68.5° | 55.0° |
| C11 | C12 | C13 | H12 | 50.4° | 64.9° |
| C12 | C11 | H16 | H17 | 118.7° | 120.0° |
| C12 | C11 | C10 | H18 | 174.6° | 59.9° |
| C12 | C11 | C10 | H19 | 54.6° | 60.0° |
| C10 | C11 | C12 | O29 | 170.7° | 65.0° |
| C10 | C11 | C12 | C13 | 65.6° | 175.0° |
| C11 | C10 | O09 | H18 | 120.0° | 120.0° |
| C11 | C10 | O09 | H19 | 120.0° | 120.0° |
| C11 | C10 | O09 | C08 | 143.0° | 180.0° |
| C10 | C11 | C12 | H10 | 51.7° | 55.0° |
| C10 | C11 | H16 | H17 | 118.7° | 120.0° |
| C11 | C10 | H18 | H19 | 120.0° | 120.0° |
| C28 | O29 | C12 | C13 | 148.5° | 90.0° |
| O29 | C28 | H8 | H9 | 123.1° | 120.0° |
| C28 | O29 | C12 | H10 | 30.5° | 30.0° |
| O29 | C12 | C13 | H10 | 118.9° | 120.0° |
| O29 | C12 | C13 | N14 | 47.2° | 65.0° |
| C12 | O29 | C28 | H8 | 58.9° | 60.0° |
| C12 | O29 | C28 | H9 | 63.3° | 60.0° |
| O29 | C12 | C13 | H11 | 167.7° | 175.0° |
| O29 | C12 | C13 | H12 | 73.3° | 55.0° |
| O29 | C12 | C11 | H16 | 50.3° | 55.0° |
| O29 | C12 | C11 | H17 | 68.8° | 175.0° |
| C12 | C13 | N14 | H11 | 120.6° | 120.0° |
| C12 | C13 | N14 | H12 | 120.5° | 120.0° |
| C12 | C13 | H11 | H12 | 118.4° | 120.0° |
| C12 | C13 | N14 | H13 | 180.0° | 56.0° |
| C12 | C13 | N14 | H14 | 60.0° | 180.0° |
| C13 | C12 | C11 | H16 | 174.0° | 65.0° |
| C13 | C12 | C11 | H17 | 54.9° | 55.0° |
| C10 | O09 | C08 | C06 | 86.3° | 179.9° |
| O09 | C10 | C11 | H16 | 55.0° | 60.0° |
| O09 | C10 | C11 | H17 | 174.1° | 60.0° |
| O09 | C10 | H18 | H19 | 120.0° | 120.0° |
| C10 | O09 | C08 | H20 | 33.8° | 60.1° |
| C10 | O09 | C08 | H21 | 153.5° | 59.9° |
| N14 | C13 | C12 | H10 | 71.7° | 55.0° |
| N14 | C13 | H11 | H12 | 118.4° | 120.0° |
| C13 | N14 | H13 | H14 | 120.0° | 123.9° |
| O09 | C08 | C06 | N01 | 48.2° | 179.8° |
| O09 | C08 | C06 | H20 | 120.2° | 120.0° |
| O09 | C08 | C06 | H21 | 120.2° | 120.0° |
| O09 | C08 | C06 | C05 | 130.6° | 0.0° |
| C08 | O09 | C10 | H18 | 97.0° | 60.0° |
| C08 | O09 | C10 | H19 | 23.0° | 59.9° |
| O09 | C08 | H20 | H21 | 119.5° | 120.0° |
| N02 | C02 | N01 | C03 | 179.8° | 179.9° |
| N02 | C02 | N01 | C06 | 179.3° | 180.0° |
| N02 | C02 | C03 | C04 | 179.8° | 180.0° |
| C02 | N02 | H22 | H23 | 120.0° | 179.9° |
| N02 | C02 | C03 | H24 | 0.2° | 0.0° |
| C02 | N01 | C06 | C08 | 179.5° | 180.0° |
| N01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C02 | N01 | C06 | C05 | 0.7° | 0.2° |
| N01 | C02 | N02 | H22 | 0.0° | 0.1° |
| N01 | C02 | N02 | H23 | 120.0° | 180.0° |
| N01 | C02 | C03 | H24 | 179.9° | 179.9° |
| C03 | C02 | N01 | C06 | 0.5° | 0.0° |
| C02 | C03 | C04 | H24 | 180.0° | 180.0° |
| C02 | C03 | C04 | C05 | 0.3° | 0.2° |
| C02 | C03 | C04 | C07 | 179.9° | 180.0° |
| C03 | C02 | N02 | H22 | 179.8° | 180.0° |
| C03 | C02 | N02 | H23 | 60.2° | 0.1° |
| N01 | C06 | C08 | C05 | 178.8° | 179.8° |
| N01 | C06 | C05 | C04 | 0.5° | 0.4° |
| N01 | C06 | C08 | H20 | 168.4° | 60.2° |
| N01 | C06 | C08 | H21 | 71.9° | 59.8° |
| N01 | C06 | C05 | H25 | 179.5° | 179.7° |
| C08 | C06 | C05 | C04 | 179.3° | 179.7° |
| C06 | C08 | H20 | H21 | 119.5° | 120.0° |
| C08 | C06 | C05 | H25 | 0.7° | 0.1° |
| C03 | C04 | C05 | C06 | 0.0° | 0.5° |
| C03 | C04 | C05 | C07 | 179.9° | 179.7° |
| C03 | C04 | C05 | H25 | 180.0° | 179.7° |
| C03 | C04 | C07 | H26 | 90.1° | 90.0° |
| C03 | C04 | C07 | H27 | 149.9° | 150.0° |
| C03 | C04 | C07 | H28 | 29.9° | 30.0° |
| C06 | C05 | C04 | H25 | 180.0° | 179.8° |
| C06 | C05 | C04 | C07 | 179.9° | 179.8° |
| C05 | C06 | C08 | H20 | 10.4° | 119.9° |
| C05 | C06 | C08 | H21 | 109.3° | 120.0° |
| C05 | C04 | C03 | H24 | 179.7° | 179.8° |
| C05 | C04 | C07 | H26 | 90.1° | 89.7° |
| C05 | C04 | C07 | H27 | 30.0° | 30.3° |
| C05 | C04 | C07 | H28 | 150.0° | 150.2° |
| C07 | C04 | C03 | H24 | 0.2° | 0.1° |
| C07 | C04 | C05 | H25 | 0.1° | 0.0° |
| C04 | C07 | H26 | H27 | 120.0° | 120.0° |
| C04 | C07 | H26 | H28 | 120.0° | 120.1° |
| C04 | C07 | H27 | H28 | 120.0° | 120.0° |
| H4 | C27 | H5 | H6 | 120.0° | 120.0° |
| H10 | C12 | C13 | H11 | 48.8° | 65.0° |
| H10 | C12 | C13 | H12 | 167.8° | 175.0° |
| H10 | C12 | C11 | H16 | 68.8° | 175.0° |
| H10 | C12 | C11 | H17 | 172.1° | 65.0° |
| H11 | C13 | N14 | H13 | 59.4° | 63.9° |
| H11 | C13 | N14 | H14 | 179.5° | 60.0° |
| H12 | C13 | N14 | H13 | 59.5° | 176.1° |
| H12 | C13 | N14 | H14 | 60.5° | 60.0° |
| H16 | C11 | C10 | H18 | 65.0° | 180.0° |
| H16 | C11 | C10 | H19 | 175.0° | 60.1° |
| H17 | C11 | C10 | H18 | 54.1° | 60.1° |
| H17 | C11 | C10 | H19 | 65.9° | 180.0° |
| H26 | C07 | H27 | H28 | 120.0° | 120.0° |
