9GQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | C10 | sing | 1.53Å | 1.52Å | |
| C10 | C09 | sing | 1.53Å | 1.52Å | |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| C08 | O04 | sing | 1.43Å | 1.43Å | |
| O03 | C07 | doub | 1.22Å | 1.27Å | |
| O04 | C02 | sing | 1.36Å | 1.37Å | |
| C07 | O02 | sing | 1.35Å | 1.27Å | |
| C07 | C06 | sing | 1.47Å | 1.50Å | |
| C01 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
| C01 | C06 | sing | 1.40Å | 1.41Å | Aromatic |
| C02 | C03 | sing | 1.40Å | 1.40Å | Aromatic |
| C06 | C05 | doub | 1.40Å | 1.39Å | Aromatic |
| C03 | N01 | sing | 1.40Å | 1.41Å | |
| C03 | C04 | doub | 1.39Å | 1.41Å | Aromatic |
| C05 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C05 | O01 | sing | 1.36Å | 1.37Å | |
| N01 | C11 | sing | 1.37Å | 1.38Å | Aromatic |
| N01 | C14 | sing | 1.37Å | 1.37Å | Aromatic |
| C04 | I01 | sing | 2.09Å | 2.12Å | |
| C11 | C12 | doub | 1.35Å | 1.38Å | Aromatic |
| C14 | C13 | doub | 1.35Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.41Å | Aromatic |
| C10 | H1 | sing | 1.09Å | 1.10Å | |
| C10 | H2 | sing | 1.09Å | 1.10Å | |
| C13 | H3 | sing | 1.08Å | 1.08Å | |
| C15 | H4 | sing | 1.09Å | 1.10Å | |
| C15 | H5 | sing | 1.09Å | 1.10Å | |
| C15 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.08Å | 1.08Å | |
| C08 | H8 | sing | 1.09Å | 1.10Å | |
| C08 | H9 | sing | 1.09Å | 1.10Å | |
| C09 | H10 | sing | 1.09Å | 1.10Å | |
| C09 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| O01 | H15 | sing | 0.97Å | 0.95Å | |
| O02 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C10 | C09 | 110.1° | 109.5° |
| C15 | C10 | H1 | 109.3° | 109.4° |
| C15 | C10 | H2 | 109.3° | 109.5° |
| C10 | C15 | H4 | 109.5° | 109.5° |
| C10 | C15 | H5 | 109.5° | 109.5° |
| C10 | C15 | H6 | 109.4° | 109.4° |
| C10 | C09 | C08 | 112.1° | 109.5° |
| C09 | C10 | H1 | 109.3° | 109.5° |
| C09 | C10 | H2 | 109.3° | 109.5° |
| C10 | C09 | H10 | 108.8° | 109.5° |
| C10 | C09 | H11 | 108.8° | 109.5° |
| C09 | C08 | O04 | 109.7° | 109.5° |
| C09 | C08 | H8 | 109.4° | 109.5° |
| C09 | C08 | H9 | 109.4° | 109.5° |
| C08 | C09 | H10 | 108.8° | 109.5° |
| C08 | C09 | H11 | 108.8° | 109.4° |
| C08 | O04 | C02 | 120.7° | 117.0° |
| O04 | C08 | H8 | 109.4° | 109.4° |
| O04 | C08 | H9 | 109.4° | 109.5° |
| O03 | C07 | O02 | 127.4° | 120.0° |
| O03 | C07 | C06 | 116.2° | 120.0° |
| O04 | C02 | C01 | 125.1° | 119.9° |
| O04 | C02 | C03 | 117.1° | 119.9° |
| O02 | C07 | C06 | 116.4° | 120.0° |
| C07 | O02 | H16 | 109.5° | 117.0° |
| C07 | C06 | C01 | 118.9° | 120.1° |
| C07 | C06 | C05 | 121.7° | 120.1° |
| C02 | C01 | C06 | 122.1° | 119.9° |
| C01 | C02 | C03 | 117.7° | 120.2° |
| C02 | C01 | H7 | 119.0° | 120.1° |
| C01 | C06 | C05 | 119.4° | 119.8° |
| C06 | C01 | H7 | 119.0° | 120.0° |
| C02 | C03 | N01 | 122.6° | 119.9° |
| C02 | C03 | C04 | 120.8° | 120.2° |
| C06 | C05 | C04 | 119.6° | 119.9° |
| C06 | C05 | O01 | 119.8° | 120.1° |
| N01 | C03 | C04 | 116.5° | 119.9° |
| C03 | N01 | C11 | 124.2° | 125.7° |
| C03 | N01 | C14 | 127.5° | 125.7° |
| C03 | C04 | C05 | 120.4° | 120.1° |
| C03 | C04 | I01 | 121.5° | 120.0° |
| C04 | C05 | O01 | 120.7° | 120.0° |
| C05 | C04 | I01 | 118.1° | 120.0° |
| C05 | O01 | H15 | 109.5° | 114.0° |
| C11 | N01 | C14 | 108.3° | 108.7° |
| N01 | C11 | C12 | 108.8° | 108.2° |
| N01 | C11 | H12 | 125.6° | 125.9° |
| N01 | C14 | C13 | 108.2° | 108.2° |
| N01 | C14 | H14 | 125.9° | 125.9° |
| C11 | C12 | C13 | 106.7° | 107.5° |
| C12 | C11 | H12 | 125.6° | 125.9° |
| C11 | C12 | H13 | 126.7° | 126.3° |
| C14 | C13 | C12 | 108.0° | 107.5° |
| C14 | C13 | H3 | 126.0° | 126.3° |
| C13 | C14 | H14 | 125.9° | 125.9° |
| C12 | C13 | H3 | 126.0° | 126.2° |
| C13 | C12 | H13 | 126.6° | 126.2° |
| H1 | C10 | H2 | 109.5° | 109.5° |
| H4 | C15 | H5 | 109.5° | 109.5° |
| H4 | C15 | H6 | 109.5° | 109.5° |
| H5 | C15 | H6 | 109.5° | 109.5° |
| H8 | C08 | H9 | 109.4° | 109.5° |
| H10 | C09 | H11 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C10 | C09 | H1 | 120.1° | 120.0° |
| C15 | C10 | C09 | H2 | 120.1° | 120.0° |
| C15 | C10 | C09 | C08 | 60.4° | 180.0° |
| C15 | C10 | H1 | H2 | 119.7° | 120.0° |
| C10 | C15 | H4 | H5 | 120.0° | 120.0° |
| C10 | C15 | H4 | H6 | 120.0° | 120.0° |
| C10 | C15 | H5 | H6 | 120.0° | 120.0° |
| C15 | C10 | C09 | H10 | 179.2° | 60.0° |
| C15 | C10 | C09 | H11 | 60.0° | 60.0° |
| C10 | C09 | C08 | H10 | 120.4° | 120.0° |
| C10 | C09 | C08 | H11 | 120.4° | 120.0° |
| C10 | C09 | C08 | O04 | 136.9° | 180.0° |
| C09 | C10 | H1 | H2 | 119.7° | 120.0° |
| C09 | C10 | C15 | H4 | 180.0° | 180.0° |
| C09 | C10 | C15 | H5 | 60.0° | 60.0° |
| C09 | C10 | C15 | H6 | 60.0° | 60.0° |
| C10 | C09 | C08 | H8 | 103.1° | 60.0° |
| C10 | C09 | C08 | H9 | 16.8° | 60.0° |
| C10 | C09 | H10 | H11 | 118.8° | 120.0° |
| C09 | C08 | O04 | H8 | 120.0° | 120.0° |
| C09 | C08 | O04 | H9 | 120.0° | 120.0° |
| C09 | C08 | O04 | C02 | 144.8° | 180.0° |
| C08 | C09 | C10 | H1 | 59.8° | 60.0° |
| C08 | C09 | C10 | H2 | 179.6° | 60.0° |
| C09 | C08 | H8 | H9 | 119.9° | 120.0° |
| C08 | C09 | H10 | H11 | 118.8° | 120.0° |
| C08 | O04 | C02 | C01 | 19.2° | 0.0° |
| C08 | O04 | C02 | C03 | 160.5° | 180.0° |
| O04 | C08 | H8 | H9 | 119.9° | 120.0° |
| O04 | C08 | C09 | H10 | 16.5° | 60.0° |
| O04 | C08 | C09 | H11 | 102.7° | 60.0° |
| O03 | C07 | O02 | C06 | 179.1° | 180.0° |
| O03 | C07 | C06 | C01 | 3.9° | 180.0° |
| O03 | C07 | C06 | C05 | 176.7° | 0.1° |
| O03 | C07 | O02 | H16 | 0.0° | 0.1° |
| O04 | C02 | C01 | C03 | 179.7° | 180.0° |
| O04 | C02 | C01 | C06 | 179.6° | 179.9° |
| O04 | C02 | C03 | N01 | 1.3° | 0.1° |
| O04 | C02 | C03 | C04 | 179.9° | 180.0° |
| O04 | C02 | C01 | H7 | 0.4° | 0.3° |
| C02 | O04 | C08 | H8 | 24.7° | 60.0° |
| C02 | O04 | C08 | H9 | 95.2° | 60.0° |
| O02 | C07 | C06 | C01 | 175.3° | 0.0° |
| O02 | C07 | C06 | C05 | 4.0° | 179.9° |
| C07 | C06 | C01 | C02 | 179.7° | 180.0° |
| C07 | C06 | C01 | C05 | 179.4° | 179.9° |
| C07 | C06 | C05 | C04 | 179.7° | 179.9° |
| C07 | C06 | C05 | O01 | 0.6° | 0.0° |
| C07 | C06 | C01 | H7 | 0.3° | 0.4° |
| C06 | C07 | O02 | H16 | 179.1° | 179.9° |
| C02 | C01 | C06 | H7 | 180.0° | 179.7° |
| C02 | C01 | C06 | C05 | 0.4° | 0.1° |
| C01 | C02 | C03 | N01 | 178.9° | 179.9° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C06 | C01 | C02 | C03 | 0.1° | 0.1° |
| C01 | C06 | C05 | C04 | 0.3° | 0.0° |
| C01 | C06 | C05 | O01 | 179.9° | 179.9° |
| C02 | C03 | N01 | C04 | 178.8° | 179.9° |
| C02 | C03 | C04 | C05 | 0.1° | 0.1° |
| C02 | C03 | N01 | C11 | 103.3° | 115.0° |
| C02 | C03 | N01 | C14 | 80.1° | 65.0° |
| C02 | C03 | C04 | I01 | 179.4° | 180.0° |
| C03 | C02 | C01 | H7 | 179.9° | 179.7° |
| C06 | C05 | C04 | C03 | 0.1° | 0.1° |
| C06 | C05 | C04 | O01 | 179.7° | 179.9° |
| C06 | C05 | C04 | I01 | 179.2° | 180.0° |
| C05 | C06 | C01 | H7 | 179.6° | 179.8° |
| C06 | C05 | O01 | H15 | 180.0° | 90.0° |
| N01 | C03 | C04 | C05 | 179.0° | 180.0° |
| C03 | N01 | C11 | C14 | 177.2° | 179.9° |
| N01 | C03 | C04 | I01 | 1.7° | 0.0° |
| C03 | N01 | C11 | C12 | 177.8° | 179.9° |
| C03 | N01 | C14 | C13 | 177.7° | 179.9° |
| C03 | N01 | C11 | H12 | 2.2° | 0.1° |
| C03 | N01 | C14 | H14 | 2.3° | 0.2° |
| C03 | C04 | C05 | I01 | 179.3° | 179.9° |
| C03 | C04 | C05 | O01 | 179.9° | 180.0° |
| C04 | C03 | N01 | C11 | 75.5° | 65.1° |
| C04 | C03 | N01 | C14 | 101.1° | 114.9° |
| C04 | C05 | O01 | H15 | 0.3° | 90.1° |
| O01 | C05 | C04 | I01 | 0.6° | 0.1° |
| N01 | C11 | C12 | H12 | 180.0° | 179.9° |
| C11 | N01 | C14 | C13 | 0.7° | 0.1° |
| N01 | C11 | C12 | C13 | 0.3° | 0.1° |
| N01 | C11 | C12 | H13 | 179.7° | 179.9° |
| C11 | N01 | C14 | H14 | 179.3° | 179.8° |
| C14 | N01 | C11 | C12 | 0.6° | 0.0° |
| N01 | C14 | C13 | H14 | 180.0° | 179.9° |
| N01 | C14 | C13 | C12 | 0.5° | 0.2° |
| N01 | C14 | C13 | H3 | 179.5° | 179.9° |
| C14 | N01 | C11 | H12 | 179.4° | 179.9° |
| C11 | C12 | C13 | C14 | 0.1° | 0.2° |
| C11 | C12 | C13 | H13 | 180.0° | 179.9° |
| C11 | C12 | C13 | H3 | 179.9° | 179.9° |
| C14 | C13 | C12 | H3 | 180.0° | 179.7° |
| C14 | C13 | C12 | H13 | 179.9° | 179.9° |
| C13 | C12 | C11 | H12 | 179.7° | 180.0° |
| C12 | C13 | C14 | H14 | 179.5° | 179.7° |
| H1 | C10 | C15 | H4 | 59.9° | 60.0° |
| H1 | C10 | C15 | H5 | 60.1° | 60.0° |
| H1 | C10 | C15 | H6 | 179.9° | 180.0° |
| H1 | C10 | C09 | H10 | 60.6° | 180.0° |
| H1 | C10 | C09 | H11 | 179.9° | 60.0° |
| H2 | C10 | C15 | H4 | 59.9° | 60.0° |
| H2 | C10 | C15 | H5 | 179.9° | 180.0° |
| H2 | C10 | C15 | H6 | 60.1° | 60.0° |
| H2 | C10 | C09 | H10 | 59.2° | 60.0° |
| H2 | C10 | C09 | H11 | 60.1° | 180.0° |
| H3 | C13 | C12 | H13 | 0.2° | 0.1° |
| H3 | C13 | C14 | H14 | 0.5° | 0.1° |
| H4 | C15 | H5 | H6 | 120.0° | 120.0° |
| H8 | C08 | C09 | H10 | 136.6° | 180.0° |
| H8 | C08 | C09 | H11 | 17.3° | 60.0° |
| H9 | C08 | C09 | H10 | 103.5° | 60.0° |
| H9 | C08 | C09 | H11 | 137.2° | 180.0° |
| H12 | C11 | C12 | H13 | 0.3° | 0.1° |
