Q13
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 | 1.41Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.41Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.41Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.41Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.36Å | |
| C02 | N01 | doub | 1.32Å | 1.35Å | Aromatic |
| C06 | N01 | sing | 1.32Å | 1.36Å | Aromatic |
| C06 | C08 | sing | 1.51Å | 1.56Å | |
| O09 | C10 | sing | 1.43Å | 1.45Å | |
| O09 | C08 | sing | 1.43Å | 1.41Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| C14 | C13 | sing | 1.53Å | 1.53Å | |
| C11 | C13 | sing | 1.53Å | 1.54Å | |
| C11 | N12 | sing | 1.47Å | 1.46Å | |
| C13 | O15 | sing | 1.43Å | 1.44Å | |
| O15 | C16 | sing | 1.43Å | 1.44Å | |
| C16 | C26 | sing | 1.51Å | 1.53Å | |
| N22 | C22 | sing | 1.39Å | 1.38Å | |
| N21 | C26 | doub | 1.32Å | 1.37Å | Aromatic |
| N21 | C22 | sing | 1.32Å | 1.37Å | Aromatic |
| C26 | C25 | sing | 1.38Å | 1.40Å | Aromatic |
| C22 | C23 | doub | 1.39Å | 1.41Å | Aromatic |
| C25 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C23 | C24 | sing | 1.38Å | 1.41Å | 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 | |
| C16 | H8 | sing | 1.09Å | 1.10Å | |
| C16 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C11 | H14 | sing | 1.09Å | 1.10Å | |
| N12 | H15 | sing | 1.01Å | 1.00Å | |
| N12 | H16 | sing | 1.01Å | 1.00Å | |
| 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) |
| C07 | C04 | C03 | 121.0° | 120.7° |
| C07 | C04 | C05 | 120.2° | 120.7° |
| C04 | C07 | H26 | 109.5° | 109.5° |
| C04 | C07 | H27 | 109.5° | 109.5° |
| C04 | C07 | H28 | 109.4° | 109.5° |
| C03 | C04 | C05 | 118.9° | 118.5° |
| C04 | C03 | C02 | 119.3° | 119.1° |
| C04 | C03 | H24 | 120.3° | 120.4° |
| C04 | C05 | C06 | 120.1° | 119.3° |
| C04 | C05 | H25 | 120.0° | 120.3° |
| C03 | C02 | N02 | 123.2° | 119.7° |
| C03 | C02 | N01 | 119.9° | 120.6° |
| C02 | C03 | H24 | 120.3° | 120.5° |
| C05 | C06 | N01 | 118.3° | 120.8° |
| C05 | C06 | C08 | 124.6° | 119.6° |
| C06 | C05 | H25 | 119.9° | 120.3° |
| N02 | C02 | N01 | 116.8° | 119.7° |
| C02 | N02 | H22 | 109.5° | 120.0° |
| C02 | N02 | H23 | 109.5° | 119.9° |
| C02 | N01 | C06 | 123.4° | 121.6° |
| N01 | C06 | C08 | 117.1° | 119.6° |
| C06 | C08 | O09 | 114.6° | 109.4° |
| C06 | C08 | H20 | 108.2° | 109.5° |
| C06 | C08 | H21 | 108.2° | 109.5° |
| C10 | O09 | C08 | 116.2° | 114.0° |
| O09 | C10 | C11 | 110.0° | 109.5° |
| O09 | C10 | H18 | 109.3° | 109.5° |
| O09 | C10 | H19 | 109.3° | 109.4° |
| O09 | C08 | H20 | 108.2° | 109.5° |
| O09 | C08 | H21 | 108.2° | 109.5° |
| C10 | C11 | C13 | 114.3° | 109.5° |
| C10 | C11 | N12 | 108.4° | 109.5° |
| C10 | C11 | H14 | 108.4° | 109.5° |
| C11 | C10 | H18 | 109.4° | 109.5° |
| C11 | C10 | H19 | 109.4° | 109.5° |
| C14 | C13 | C11 | 113.2° | 109.5° |
| C14 | C13 | O15 | 110.0° | 109.5° |
| C14 | C13 | H10 | 108.3° | 109.5° |
| C13 | C14 | H11 | 109.5° | 109.4° |
| C13 | C14 | H12 | 109.4° | 109.4° |
| C13 | C14 | H13 | 109.5° | 109.4° |
| C13 | C11 | N12 | 108.0° | 109.4° |
| C11 | C13 | O15 | 107.5° | 109.5° |
| C11 | C13 | H10 | 108.3° | 109.4° |
| C13 | C11 | H14 | 108.4° | 109.5° |
| N12 | C11 | H14 | 109.3° | 109.4° |
| C11 | N12 | H15 | 109.5° | 111.0° |
| C11 | N12 | H16 | 109.5° | 111.0° |
| C13 | O15 | C16 | 116.4° | 114.0° |
| O15 | C13 | H10 | 109.6° | 109.5° |
| O15 | C16 | C26 | 108.6° | 109.5° |
| O15 | C16 | H8 | 109.7° | 109.4° |
| O15 | C16 | H9 | 109.7° | 109.5° |
| C16 | C26 | N21 | 120.6° | 119.6° |
| C16 | C26 | C25 | 120.2° | 119.6° |
| C26 | C16 | H8 | 109.7° | 109.5° |
| C26 | C16 | H9 | 109.7° | 109.5° |
| N22 | C22 | N21 | 121.3° | 119.7° |
| N22 | C22 | C23 | 120.8° | 119.7° |
| C22 | N22 | H1 | 109.5° | 120.0° |
| C22 | N22 | H2 | 109.5° | 120.0° |
| C26 | N21 | C22 | 123.5° | 121.7° |
| N21 | C26 | C25 | 119.3° | 120.8° |
| N21 | C22 | C23 | 117.9° | 120.6° |
| C26 | C25 | C24 | 119.3° | 119.4° |
| C26 | C25 | H7 | 120.3° | 120.3° |
| C22 | C23 | C24 | 120.2° | 119.1° |
| C22 | C23 | H3 | 119.9° | 120.5° |
| C25 | C24 | C23 | 119.7° | 118.5° |
| C25 | C24 | C27 | 119.9° | 120.8° |
| C24 | C25 | H7 | 120.3° | 120.4° |
| C23 | C24 | C27 | 120.4° | 120.8° |
| C24 | C23 | H3 | 119.9° | 120.4° |
| C24 | C27 | H4 | 109.5° | 109.4° |
| C24 | C27 | H5 | 109.5° | 109.5° |
| C24 | C27 | H6 | 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 | C16 | H9 | 109.5° | 109.5° |
| H11 | C14 | H12 | 109.5° | 109.5° |
| H11 | C14 | H13 | 109.5° | 109.5° |
| H12 | C14 | H13 | 109.5° | 109.5° |
| H15 | N12 | H16 | 109.4° | 111.0° |
| H18 | C10 | H19 | 109.4° | 109.4° |
| H20 | C08 | H21 | 109.4° | 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) |
| C07 | C04 | C03 | C05 | 178.1° | 179.8° |
| C07 | C04 | C03 | C02 | 179.1° | 180.0° |
| C07 | C04 | C05 | C06 | 179.1° | 179.8° |
| C07 | C04 | C03 | H24 | 0.9° | 0.0° |
| C07 | C04 | C05 | H25 | 0.9° | 0.2° |
| C04 | C07 | H26 | H27 | 120.0° | 120.0° |
| C04 | C07 | H26 | H28 | 120.0° | 120.0° |
| C04 | C07 | H27 | H28 | 120.0° | 120.0° |
| C04 | C03 | C02 | H24 | 180.0° | 180.0° |
| C03 | C04 | C05 | C06 | 1.0° | 0.4° |
| C04 | C03 | C02 | N02 | 179.2° | 179.9° |
| C04 | C03 | C02 | N01 | 1.3° | 0.0° |
| C03 | C04 | C05 | H25 | 178.9° | 180.0° |
| C03 | C04 | C07 | H26 | 89.0° | 90.0° |
| C03 | C04 | C07 | H27 | 151.0° | 150.0° |
| C03 | C04 | C07 | H28 | 31.0° | 30.0° |
| C05 | C04 | C03 | C02 | 1.1° | 0.2° |
| C04 | C05 | C06 | H25 | 180.0° | 179.6° |
| C04 | C05 | C06 | N01 | 1.3° | 0.4° |
| C04 | C05 | C06 | C08 | 179.2° | 179.8° |
| C05 | C04 | C03 | H24 | 178.9° | 179.8° |
| C05 | C04 | C07 | H26 | 89.0° | 89.7° |
| C05 | C04 | C07 | H27 | 31.0° | 30.3° |
| C05 | C04 | C07 | H28 | 151.0° | 150.2° |
| C03 | C02 | N02 | N01 | 177.9° | 179.9° |
| C03 | C02 | N01 | C06 | 1.6° | 0.0° |
| C03 | C02 | N02 | H22 | 178.0° | 180.0° |
| C03 | C02 | N02 | H23 | 57.9° | 0.1° |
| C05 | C06 | N01 | C02 | 1.6° | 0.2° |
| C05 | C06 | N01 | C08 | 179.6° | 179.8° |
| C05 | C06 | C08 | O09 | 26.8° | 0.3° |
| C05 | C06 | C08 | H20 | 147.6° | 120.2° |
| C05 | C06 | C08 | H21 | 94.0° | 119.7° |
| N02 | C02 | N01 | C06 | 179.6° | 179.9° |
| C02 | N02 | H22 | H23 | 120.0° | 179.9° |
| N02 | C02 | C03 | H24 | 0.8° | 0.0° |
| C02 | N01 | C06 | C08 | 178.9° | 180.0° |
| N01 | C02 | N02 | H22 | 0.0° | 0.1° |
| N01 | C02 | N02 | H23 | 120.0° | 180.0° |
| N01 | C02 | C03 | H24 | 178.7° | 180.0° |
| N01 | C06 | C08 | O09 | 152.7° | 180.0° |
| N01 | C06 | C08 | H20 | 32.0° | 60.0° |
| N01 | C06 | C08 | H21 | 86.5° | 60.0° |
| N01 | C06 | C05 | H25 | 178.7° | 180.0° |
| C06 | C08 | O09 | C10 | 167.0° | 180.0° |
| C06 | C08 | O09 | H20 | 120.8° | 120.0° |
| C06 | C08 | O09 | H21 | 120.8° | 120.0° |
| C06 | C08 | H20 | H21 | 117.6° | 120.0° |
| C08 | C06 | C05 | H25 | 0.8° | 0.2° |
| O09 | C10 | C11 | H18 | 120.1° | 120.1° |
| O09 | C10 | C11 | H19 | 120.1° | 120.0° |
| O09 | C10 | C11 | C13 | 175.1° | 175.0° |
| O09 | C10 | C11 | N12 | 54.6° | 65.0° |
| O09 | C10 | C11 | H14 | 63.9° | 55.0° |
| O09 | C10 | H18 | H19 | 119.7° | 119.9° |
| C10 | O09 | C08 | H20 | 46.2° | 60.0° |
| C10 | O09 | C08 | H21 | 72.3° | 60.0° |
| C08 | O09 | C10 | C11 | 119.6° | 180.0° |
| C08 | O09 | C10 | H18 | 120.2° | 60.0° |
| C08 | O09 | C10 | H19 | 0.5° | 60.0° |
| O09 | C08 | H20 | H21 | 117.7° | 120.0° |
| C10 | C11 | C13 | C14 | 71.9° | 180.0° |
| C10 | C11 | C13 | N12 | 120.7° | 120.0° |
| C10 | C11 | C13 | H14 | 121.0° | 120.1° |
| C10 | C11 | N12 | H14 | 118.0° | 120.0° |
| C10 | C11 | C13 | O15 | 166.4° | 60.0° |
| C10 | C11 | C13 | H10 | 48.2° | 60.1° |
| C10 | C11 | N12 | H15 | 180.0° | 176.0° |
| C10 | C11 | N12 | H16 | 60.0° | 60.0° |
| C11 | C10 | H18 | H19 | 119.8° | 120.0° |
| C14 | C13 | C11 | O15 | 121.7° | 120.0° |
| C14 | C13 | C11 | H10 | 120.0° | 119.9° |
| C14 | C13 | C11 | N12 | 167.4° | 60.0° |
| C14 | C13 | O15 | H10 | 118.9° | 120.0° |
| C14 | C13 | O15 | C16 | 92.8° | 90.0° |
| C13 | C14 | H11 | H12 | 120.0° | 120.0° |
| C13 | C14 | H11 | H13 | 120.0° | 120.0° |
| C13 | C14 | H12 | H13 | 120.0° | 120.0° |
| C14 | C13 | C11 | H14 | 49.1° | 59.9° |
| C13 | C11 | N12 | H14 | 117.7° | 120.0° |
| C11 | C13 | O15 | H10 | 117.4° | 120.0° |
| C11 | C13 | O15 | C16 | 143.6° | 150.0° |
| C11 | C13 | C14 | H11 | 180.0° | 180.0° |
| C11 | C13 | C14 | H12 | 60.0° | 60.0° |
| C11 | C13 | C14 | H13 | 60.0° | 60.0° |
| C13 | C11 | N12 | H15 | 55.7° | 64.0° |
| C13 | C11 | N12 | H16 | 64.3° | 60.0° |
| C13 | C11 | C10 | H18 | 64.8° | 64.9° |
| C13 | C11 | C10 | H19 | 55.0° | 55.0° |
| N12 | C11 | C13 | O15 | 45.7° | 60.0° |
| N12 | C11 | C13 | H10 | 72.5° | 180.0° |
| C11 | N12 | H15 | H16 | 120.0° | 123.9° |
| N12 | C11 | C10 | H18 | 174.7° | 55.0° |
| N12 | C11 | C10 | H19 | 65.5° | 175.0° |
| C13 | O15 | C16 | C26 | 168.3° | 180.0° |
| C13 | O15 | C16 | H8 | 48.5° | 60.0° |
| C13 | O15 | C16 | H9 | 71.8° | 60.0° |
| O15 | C13 | C14 | H11 | 59.8° | 60.0° |
| O15 | C13 | C14 | H12 | 60.2° | 60.0° |
| O15 | C13 | C14 | H13 | 179.8° | 180.0° |
| O15 | C13 | C11 | H14 | 72.6° | 179.9° |
| O15 | C16 | C26 | H8 | 119.9° | 120.0° |
| O15 | C16 | C26 | H9 | 119.9° | 120.0° |
| O15 | C16 | C26 | N21 | 51.0° | 180.0° |
| O15 | C16 | C26 | C25 | 128.3° | 0.5° |
| O15 | C16 | H8 | H9 | 120.4° | 120.0° |
| C16 | O15 | C13 | H10 | 26.2° | 30.0° |
| C16 | C26 | N21 | C25 | 179.3° | 179.5° |
| C16 | C26 | N21 | C22 | 180.0° | 179.9° |
| C16 | C26 | C25 | C24 | 180.0° | 179.7° |
| C16 | C26 | C25 | H7 | 0.0° | 0.3° |
| C26 | C16 | H8 | H9 | 120.4° | 120.0° |
| N22 | C22 | N21 | C26 | 179.6° | 179.8° |
| N22 | C22 | N21 | C23 | 179.9° | 179.6° |
| N22 | C22 | C23 | C24 | 179.8° | 179.9° |
| C22 | N22 | H1 | H2 | 120.0° | 179.6° |
| N22 | C22 | C23 | H3 | 0.2° | 0.1° |
| C26 | N21 | C22 | C23 | 0.3° | 0.6° |
| N21 | C26 | C25 | C24 | 0.7° | 0.2° |
| N21 | C26 | C25 | H7 | 179.3° | 179.8° |
| N21 | C26 | C16 | H8 | 170.9° | 60.1° |
| N21 | C26 | C16 | H9 | 68.9° | 60.0° |
| C22 | N21 | C26 | C25 | 0.7° | 0.5° |
| N21 | C22 | C23 | C24 | 0.3° | 0.3° |
| N21 | C22 | N22 | H1 | 0.0° | 179.7° |
| N21 | C22 | N22 | H2 | 120.0° | 0.7° |
| N21 | C22 | C23 | H3 | 179.7° | 179.8° |
| C26 | C25 | C24 | H7 | 180.0° | 180.0° |
| C26 | C25 | C24 | C23 | 0.2° | 0.1° |
| C26 | C25 | C24 | C27 | 179.6° | 180.0° |
| C25 | C26 | C16 | H8 | 8.4° | 119.5° |
| C25 | C26 | C16 | H9 | 111.9° | 120.5° |
| C22 | C23 | C24 | C25 | 0.3° | 0.1° |
| C22 | C23 | C24 | H3 | 180.0° | 180.0° |
| C22 | C23 | C24 | C27 | 179.9° | 180.0° |
| C23 | C22 | N22 | H1 | 179.9° | 0.1° |
| C23 | C22 | N22 | H2 | 60.1° | 179.7° |
| C25 | C24 | C23 | C27 | 179.8° | 179.9° |
| C25 | C24 | C23 | H3 | 179.7° | 179.9° |
| C25 | C24 | C27 | H4 | 89.9° | 90.0° |
| C25 | C24 | C27 | H5 | 150.1° | 29.9° |
| C25 | C24 | C27 | H6 | 30.1° | 150.0° |
| C23 | C24 | C27 | H4 | 89.9° | 90.1° |
| C23 | C24 | C27 | H5 | 30.1° | 150.0° |
| C23 | C24 | C27 | H6 | 150.1° | 29.9° |
| C23 | C24 | C25 | H7 | 179.8° | 179.9° |
| C27 | C24 | C23 | H3 | 0.1° | 0.0° |
| C24 | C27 | H4 | H5 | 120.0° | 120.0° |
| C24 | C27 | H4 | H6 | 120.0° | 120.0° |
| C24 | C27 | H5 | H6 | 120.0° | 120.1° |
| C27 | C24 | C25 | H7 | 0.4° | 0.0° |
| H4 | C27 | H5 | H6 | 120.0° | 120.0° |
| H10 | C13 | C14 | H11 | 59.9° | 60.0° |
| H10 | C13 | C14 | H12 | 180.0° | 179.9° |
| H10 | C13 | C14 | H13 | 60.1° | 60.0° |
| H10 | C13 | C11 | H14 | 169.2° | 60.0° |
| H11 | C14 | H12 | H13 | 120.0° | 120.1° |
| H14 | C11 | N12 | H15 | 62.0° | 56.0° |
| H14 | C11 | N12 | H16 | 178.0° | 179.9° |
| H14 | C11 | C10 | H18 | 56.2° | 175.0° |
| H14 | C11 | C10 | H19 | 176.0° | 65.0° |
| H26 | C07 | H27 | H28 | 120.0° | 120.0° |
