1Q6
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 | 1.38Å | Aromatic |
| C04 | C05 | sing | 1.39Å | 1.38Å | Aromatic |
| C03 | C02 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | C06 | doub | 1.38Å | 1.40Å | Aromatic |
| C02 | N02 | sing | 1.39Å | 1.34Å | |
| C02 | N01 | doub | 1.32Å | 1.34Å | Aromatic |
| N13 | C12 | sing | 1.47Å | 1.45Å | |
| C12 | C11 | sing | 1.53Å | 1.53Å | |
| C06 | N01 | sing | 1.32Å | 1.36Å | Aromatic |
| C06 | C08 | sing | 1.51Å | 1.52Å | |
| C10 | O09 | sing | 1.43Å | 1.43Å | |
| C10 | C11 | sing | 1.53Å | 1.53Å | |
| O09 | C08 | sing | 1.43Å | 1.42Å | |
| C11 | O29 | sing | 1.43Å | 1.43Å | |
| O29 | C28 | sing | 1.43Å | 1.43Å | |
| C27 | C24 | sing | 1.51Å | 1.52Å | |
| C25 | C24 | doub | 1.39Å | 1.40Å | Aromatic |
| C25 | C26 | sing | 1.38Å | 1.40Å | Aromatic |
| C28 | C26 | sing | 1.51Å | 1.52Å | |
| C24 | C23 | sing | 1.38Å | 1.40Å | Aromatic |
| C26 | N21 | doub | 1.32Å | 1.36Å | Aromatic |
| C23 | C22 | doub | 1.39Å | 1.40Å | Aromatic |
| N21 | C22 | sing | 1.32Å | 1.36Å | Aromatic |
| C22 | N22 | sing | 1.39Å | 1.36Å | |
| 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 | |
| C11 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| N13 | H13 | sing | 1.01Å | 1.00Å | |
| N13 | H14 | sing | 1.01Å | 1.00Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C08 | H18 | sing | 1.09Å | 1.10Å | |
| C08 | H19 | sing | 1.09Å | 1.10Å | |
| C05 | H20 | sing | 1.08Å | 1.08Å | |
| N02 | H21 | sing | 0.97Å | 1.00Å | |
| N02 | H22 | sing | 0.97Å | 1.00Å | |
| C03 | H23 | sing | 1.08Å | 1.08Å | |
| C07 | H24 | sing | 1.09Å | 1.10Å | |
| C07 | H25 | sing | 1.09Å | 1.10Å | |
| C07 | H26 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C07 | C04 | C03 | 121.7° | 120.7° |
| C07 | C04 | C05 | 119.6° | 120.8° |
| C04 | C07 | H24 | 109.5° | 109.4° |
| C04 | C07 | H25 | 109.5° | 109.5° |
| C04 | C07 | H26 | 109.5° | 109.5° |
| C03 | C04 | C05 | 118.7° | 118.5° |
| C04 | C03 | C02 | 119.7° | 119.1° |
| C04 | C03 | H23 | 120.1° | 120.5° |
| C04 | C05 | C06 | 120.4° | 119.4° |
| C04 | C05 | H20 | 119.8° | 120.4° |
| C03 | C02 | N02 | 121.0° | 119.6° |
| C03 | C02 | N01 | 120.7° | 120.6° |
| C02 | C03 | H23 | 120.1° | 120.5° |
| C05 | C06 | N01 | 119.6° | 120.8° |
| C05 | C06 | C08 | 120.4° | 119.6° |
| C06 | C05 | H20 | 119.8° | 120.3° |
| N02 | C02 | N01 | 118.3° | 119.7° |
| C02 | N02 | H21 | 109.5° | 119.9° |
| C02 | N02 | H22 | 109.5° | 120.0° |
| C02 | N01 | C06 | 121.0° | 121.6° |
| N13 | C12 | C11 | 113.3° | 109.5° |
| N13 | C12 | H11 | 108.5° | 109.4° |
| N13 | C12 | H12 | 108.5° | 109.5° |
| C12 | N13 | H13 | 109.5° | 111.0° |
| C12 | N13 | H14 | 109.5° | 111.1° |
| C12 | C11 | C10 | 108.0° | 109.5° |
| C12 | C11 | O29 | 106.5° | 109.5° |
| C12 | C11 | H10 | 111.0° | 109.5° |
| C11 | C12 | H11 | 108.5° | 109.5° |
| C11 | C12 | H12 | 108.5° | 109.5° |
| N01 | C06 | C08 | 120.0° | 119.6° |
| C06 | C08 | O09 | 115.4° | 109.5° |
| C06 | C08 | H18 | 107.9° | 109.4° |
| C06 | C08 | H19 | 108.0° | 109.5° |
| O09 | C10 | C11 | 118.3° | 109.5° |
| C10 | O09 | C08 | 107.7° | 114.0° |
| O09 | C10 | H16 | 107.2° | 109.5° |
| O09 | C10 | H17 | 107.2° | 109.4° |
| C10 | C11 | O29 | 107.5° | 109.4° |
| C10 | C11 | H10 | 111.0° | 109.5° |
| C11 | C10 | H16 | 107.2° | 109.5° |
| C11 | C10 | H17 | 107.2° | 109.4° |
| O09 | C08 | H18 | 108.0° | 109.5° |
| O09 | C08 | H19 | 108.0° | 109.5° |
| C11 | O29 | C28 | 112.9° | 114.0° |
| O29 | C11 | H10 | 112.5° | 109.5° |
| O29 | C28 | C26 | 113.0° | 109.5° |
| O29 | C28 | H8 | 108.6° | 109.5° |
| O29 | C28 | H9 | 108.6° | 109.5° |
| C27 | C24 | C25 | 120.3° | 120.7° |
| C27 | C24 | C23 | 121.1° | 120.7° |
| C24 | C27 | H4 | 109.5° | 109.5° |
| C24 | C27 | H5 | 109.5° | 109.5° |
| C24 | C27 | H6 | 109.5° | 109.5° |
| C24 | C25 | C26 | 120.0° | 119.3° |
| C25 | C24 | C23 | 118.6° | 118.5° |
| C24 | C25 | H7 | 120.0° | 120.3° |
| C25 | C26 | C28 | 120.7° | 119.5° |
| C25 | C26 | N21 | 120.0° | 120.9° |
| C26 | C25 | H7 | 120.0° | 120.4° |
| C28 | C26 | N21 | 119.3° | 119.6° |
| C26 | C28 | H8 | 108.6° | 109.4° |
| C26 | C28 | H9 | 108.6° | 109.4° |
| C24 | C23 | C22 | 119.7° | 119.1° |
| C24 | C23 | H3 | 120.1° | 120.5° |
| C26 | N21 | C22 | 121.5° | 121.6° |
| C23 | C22 | N21 | 120.1° | 120.6° |
| C23 | C22 | N22 | 120.8° | 119.7° |
| C22 | C23 | H3 | 120.2° | 120.4° |
| N21 | C22 | N22 | 119.1° | 119.7° |
| C22 | N22 | H1 | 109.5° | 120.0° |
| C22 | N22 | H2 | 109.5° | 120.0° |
| H1 | N22 | H2 | 109.5° | 120.0° |
| H4 | C27 | H5 | 109.5° | 109.4° |
| H4 | C27 | H6 | 109.5° | 109.5° |
| H5 | C27 | H6 | 109.4° | 109.5° |
| H8 | C28 | H9 | 109.5° | 109.4° |
| H11 | C12 | H12 | 109.5° | 109.4° |
| H13 | N13 | H14 | 109.4° | 111.1° |
| H16 | C10 | H17 | 109.4° | 109.5° |
| H18 | C08 | H19 | 109.5° | 109.5° |
| H21 | N02 | H22 | 109.4° | 120.1° |
| H24 | C07 | H25 | 109.5° | 109.5° |
| H24 | C07 | H26 | 109.5° | 109.5° |
| H25 | C07 | H26 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C07 | C04 | C03 | C05 | 178.4° | 179.3° |
| C07 | C04 | C03 | C02 | 178.2° | 180.0° |
| C07 | C04 | C05 | C06 | 178.4° | 179.7° |
| C07 | C04 | C05 | H20 | 1.6° | 0.2° |
| C07 | C04 | C03 | H23 | 1.8° | 0.5° |
| C04 | C07 | H24 | H25 | 120.0° | 120.0° |
| C04 | C07 | H24 | H26 | 120.0° | 120.0° |
| C04 | C07 | H25 | H26 | 120.0° | 120.0° |
| C04 | C03 | C02 | H23 | 180.0° | 179.4° |
| C03 | C04 | C05 | C06 | 0.0° | 0.5° |
| C04 | C03 | C02 | N02 | 179.6° | 179.5° |
| C04 | C03 | C02 | N01 | 0.3° | 0.5° |
| C03 | C04 | C05 | H20 | 180.0° | 179.4° |
| C03 | C04 | C07 | H24 | 89.1° | 90.0° |
| C03 | C04 | C07 | H25 | 150.9° | 150.0° |
| C03 | C04 | C07 | H26 | 30.9° | 29.9° |
| C05 | C04 | C03 | C02 | 0.2° | 0.7° |
| C04 | C05 | C06 | H20 | 180.0° | 179.9° |
| C04 | C05 | C06 | N01 | 0.2° | 0.0° |
| C04 | C05 | C06 | C08 | 178.4° | 179.8° |
| C05 | C04 | C03 | H23 | 179.8° | 179.8° |
| C05 | C04 | C07 | H24 | 89.2° | 89.2° |
| C05 | C04 | C07 | H25 | 30.8° | 30.8° |
| C05 | C04 | C07 | H26 | 150.8° | 150.8° |
| C03 | C02 | N02 | N01 | 179.3° | 180.0° |
| C03 | C02 | N01 | C06 | 0.1° | 0.0° |
| C03 | C02 | N02 | H21 | 179.3° | 180.0° |
| C03 | C02 | N02 | H22 | 60.7° | 0.0° |
| C05 | C06 | N01 | C02 | 0.1° | 0.3° |
| C05 | C06 | N01 | C08 | 178.6° | 179.8° |
| C05 | C06 | C08 | O09 | 74.6° | 0.3° |
| C05 | C06 | C08 | H18 | 164.5° | 119.7° |
| C05 | C06 | C08 | H19 | 46.2° | 120.3° |
| N02 | C02 | N01 | C06 | 179.4° | 180.0° |
| C02 | N02 | H21 | H22 | 120.0° | 179.9° |
| N02 | C02 | C03 | H23 | 0.4° | 0.0° |
| C02 | N01 | C06 | C08 | 178.5° | 180.0° |
| N01 | C02 | N02 | H21 | 0.0° | 0.0° |
| N01 | C02 | N02 | H22 | 120.0° | 180.0° |
| N01 | C02 | C03 | H23 | 179.7° | 180.0° |
| N13 | C12 | C11 | H11 | 120.6° | 120.0° |
| N13 | C12 | C11 | H12 | 120.6° | 120.1° |
| N13 | C12 | C11 | C10 | 126.4° | 175.1° |
| N13 | C12 | C11 | O29 | 118.4° | 64.9° |
| N13 | C12 | C11 | H10 | 4.4° | 55.1° |
| N13 | C12 | H11 | H12 | 118.3° | 120.0° |
| C12 | N13 | H13 | H14 | 120.0° | 124.1° |
| C12 | C11 | C10 | O09 | 129.2° | 55.0° |
| C12 | C11 | C10 | O29 | 114.6° | 120.0° |
| C12 | C11 | C10 | H10 | 122.0° | 120.0° |
| C12 | C11 | O29 | H10 | 121.9° | 120.0° |
| C12 | C11 | O29 | C28 | 111.8° | 151.3° |
| C11 | C12 | H11 | H12 | 118.2° | 120.0° |
| C11 | C12 | N13 | H13 | 180.0° | 56.3° |
| C11 | C12 | N13 | H14 | 60.0° | 179.6° |
| C12 | C11 | C10 | H16 | 109.6° | 175.0° |
| C12 | C11 | C10 | H17 | 7.9° | 65.0° |
| N01 | C06 | C08 | O09 | 106.8° | 180.0° |
| N01 | C06 | C08 | H18 | 14.1° | 60.0° |
| N01 | C06 | C08 | H19 | 132.4° | 60.0° |
| N01 | C06 | C05 | H20 | 179.8° | 179.9° |
| C06 | C08 | O09 | C10 | 115.3° | 180.0° |
| C06 | C08 | O09 | H18 | 120.8° | 120.0° |
| C06 | C08 | O09 | H19 | 120.8° | 120.0° |
| C06 | C08 | H18 | H19 | 117.3° | 120.0° |
| C08 | C06 | C05 | H20 | 1.6° | 0.3° |
| O09 | C10 | C11 | H16 | 121.3° | 120.0° |
| O09 | C10 | C11 | H17 | 121.3° | 120.0° |
| O09 | C10 | C11 | O29 | 116.3° | 65.0° |
| O09 | C10 | C11 | H10 | 7.2° | 175.0° |
| O09 | C10 | H16 | H17 | 116.0° | 120.0° |
| C10 | O09 | C08 | H18 | 123.8° | 60.0° |
| C10 | O09 | C08 | H19 | 5.5° | 60.0° |
| C11 | C10 | O09 | C08 | 118.5° | 180.0° |
| C10 | C11 | O29 | H10 | 122.5° | 120.0° |
| C10 | C11 | O29 | C28 | 132.6° | 88.7° |
| C10 | C11 | C12 | H11 | 5.8° | 64.9° |
| C10 | C11 | C12 | H12 | 113.1° | 55.0° |
| C11 | C10 | H16 | H17 | 116.0° | 120.0° |
| C08 | O09 | C10 | H16 | 2.8° | 60.0° |
| C08 | O09 | C10 | H17 | 120.3° | 60.0° |
| O09 | C08 | H18 | H19 | 117.3° | 120.0° |
| C11 | O29 | C28 | C26 | 95.6° | 175.5° |
| C11 | O29 | C28 | H8 | 24.9° | 55.5° |
| C11 | O29 | C28 | H9 | 143.9° | 64.5° |
| O29 | C11 | C12 | H11 | 121.0° | 55.0° |
| O29 | C11 | C12 | H12 | 2.2° | 175.0° |
| O29 | C11 | C10 | H16 | 5.0° | 55.0° |
| O29 | C11 | C10 | H17 | 122.4° | 175.0° |
| O29 | C28 | C26 | C25 | 87.7° | 0.0° |
| O29 | C28 | C26 | H8 | 120.5° | 120.0° |
| O29 | C28 | C26 | H9 | 120.5° | 120.0° |
| O29 | C28 | C26 | N21 | 92.6° | 179.7° |
| O29 | C28 | H8 | H9 | 118.4° | 120.0° |
| C28 | O29 | C11 | H10 | 10.0° | 31.3° |
| C27 | C24 | C25 | C23 | 179.9° | 179.9° |
| C27 | C24 | C25 | C26 | 179.7° | 179.9° |
| C27 | C24 | C23 | C22 | 180.0° | 180.0° |
| C27 | C24 | C23 | H3 | 0.0° | 0.1° |
| 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 | 0.3° | 0.0° |
| C24 | C25 | C26 | H7 | 180.0° | 180.0° |
| C24 | C25 | C26 | C28 | 179.7° | 180.0° |
| C24 | C25 | C26 | N21 | 0.5° | 0.3° |
| C25 | C24 | C23 | C22 | 0.1° | 0.0° |
| C25 | C24 | C23 | H3 | 179.8° | 180.0° |
| C25 | C24 | C27 | H4 | 89.9° | 90.0° |
| C25 | C24 | C27 | H5 | 150.0° | 30.0° |
| C25 | C24 | C27 | H6 | 30.1° | 150.0° |
| C25 | C26 | C28 | N21 | 179.7° | 179.8° |
| C26 | C25 | C24 | C23 | 0.4° | 0.0° |
| C25 | C26 | N21 | C22 | 0.5° | 0.5° |
| C25 | C26 | C28 | H8 | 32.9° | 120.1° |
| C25 | C26 | C28 | H9 | 151.8° | 120.0° |
| C28 | C26 | N21 | C22 | 179.8° | 179.7° |
| C28 | C26 | C25 | H7 | 0.3° | 0.0° |
| C26 | C28 | H8 | H9 | 118.4° | 119.9° |
| C24 | C23 | C22 | H3 | 180.0° | 179.9° |
| C24 | C23 | C22 | N21 | 0.1° | 0.3° |
| C24 | C23 | C22 | N22 | 179.9° | 180.0° |
| C23 | C24 | C27 | H4 | 89.9° | 90.0° |
| C23 | C24 | C27 | H5 | 30.1° | 150.1° |
| C23 | C24 | C27 | H6 | 150.0° | 30.1° |
| C23 | C24 | C25 | H7 | 179.6° | 180.0° |
| C26 | N21 | C22 | C23 | 0.2° | 0.5° |
| C26 | N21 | C22 | N22 | 179.7° | 179.7° |
| N21 | C26 | C25 | H7 | 179.4° | 179.7° |
| N21 | C26 | C28 | H8 | 146.8° | 59.7° |
| N21 | C26 | C28 | H9 | 27.9° | 60.2° |
| C23 | C22 | N21 | N22 | 179.9° | 179.7° |
| C23 | C22 | N22 | H1 | 179.9° | 0.1° |
| C23 | C22 | N22 | H2 | 59.9° | 179.7° |
| N21 | C22 | N22 | H1 | 0.0° | 179.7° |
| N21 | C22 | N22 | H2 | 120.0° | 0.5° |
| N21 | C22 | C23 | H3 | 179.9° | 179.8° |
| C22 | N22 | H1 | H2 | 120.0° | 179.8° |
| N22 | C22 | C23 | H3 | 0.1° | 0.0° |
| H4 | C27 | H5 | H6 | 120.0° | 120.0° |
| H10 | C11 | C12 | H11 | 116.2° | 175.1° |
| H10 | C11 | C12 | H12 | 125.0° | 65.0° |
| H10 | C11 | C10 | H16 | 128.4° | 65.0° |
| H10 | C11 | C10 | H17 | 114.1° | 55.0° |
| H11 | C12 | N13 | H13 | 59.4° | 63.7° |
| H11 | C12 | N13 | H14 | 60.6° | 60.4° |
| H12 | C12 | N13 | H13 | 59.4° | 176.4° |
| H12 | C12 | N13 | H14 | 179.4° | 59.5° |
| H24 | C07 | H25 | H26 | 120.0° | 120.0° |
