9GK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | C10 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C09 | sing | 1.51Å | 1.50Å | |
| C09 | C08 | sing | 1.53Å | 1.53Å | |
| O03 | C07 | doub | 1.22Å | 1.27Å | |
| C08 | O02 | sing | 1.43Å | 1.43Å | |
| O02 | C02 | sing | 1.36Å | 1.37Å | |
| C01 | C02 | doub | 1.38Å | 1.40Å | Aromatic |
| C01 | C06 | sing | 1.40Å | 1.41Å | Aromatic |
| C07 | C06 | sing | 1.47Å | 1.50Å | |
| C07 | O04 | sing | 1.35Å | 1.27Å | |
| 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 | 1.38Å | 1.40Å | Aromatic |
| C05 | O01 | sing | 1.36Å | 1.37Å | |
| N01 | C19 | sing | 1.37Å | 1.39Å | Aromatic |
| N01 | C16 | sing | 1.37Å | 1.38Å | Aromatic |
| C04 | I01 | sing | 2.10Å | 2.13Å | |
| C19 | C18 | doub | 1.35Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.35Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.41Å | 1.41Å | Aromatic |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C15 | H2 | sing | 1.08Å | 1.08Å | |
| C17 | H3 | sing | 1.08Å | 1.08Å | |
| C01 | H4 | sing | 1.08Å | 1.08Å | |
| C08 | H5 | sing | 1.09Å | 1.10Å | |
| C08 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| O01 | H15 | sing | 0.97Å | 0.95Å | |
| O04 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 120.3° | 120.1° |
| C13 | C14 | C15 | 120.2° | 120.0° |
| C14 | C13 | H1 | 119.8° | 120.0° |
| C13 | C14 | H11 | 119.9° | 120.1° |
| C13 | C12 | C11 | 119.6° | 119.9° |
| C12 | C13 | H1 | 119.8° | 120.0° |
| C13 | C12 | H10 | 120.2° | 120.0° |
| C14 | C15 | C10 | 120.0° | 120.0° |
| C14 | C15 | H2 | 120.0° | 120.0° |
| C15 | C14 | H11 | 119.9° | 120.0° |
| C12 | C11 | C10 | 120.5° | 120.0° |
| C12 | C11 | H9 | 119.7° | 120.0° |
| C11 | C12 | H10 | 120.2° | 120.0° |
| C15 | C10 | C11 | 119.4° | 120.0° |
| C15 | C10 | C09 | 120.4° | 120.0° |
| C10 | C15 | H2 | 120.0° | 120.0° |
| C11 | C10 | C09 | 120.2° | 120.0° |
| C10 | C11 | H9 | 119.8° | 120.0° |
| C10 | C09 | C08 | 111.1° | 109.5° |
| C10 | C09 | H7 | 109.1° | 109.5° |
| C10 | C09 | H8 | 109.1° | 109.5° |
| C09 | C08 | O02 | 108.5° | 109.5° |
| C09 | C08 | H5 | 109.7° | 109.5° |
| C09 | C08 | H6 | 109.7° | 109.5° |
| C08 | C09 | H7 | 109.0° | 109.5° |
| C08 | C09 | H8 | 109.0° | 109.5° |
| O03 | C07 | C06 | 116.4° | 120.0° |
| O03 | C07 | O04 | 126.9° | 120.0° |
| C08 | O02 | C02 | 115.8° | 117.0° |
| O02 | C08 | H5 | 109.7° | 109.5° |
| O02 | C08 | H6 | 109.7° | 109.5° |
| O02 | C02 | C01 | 124.5° | 119.9° |
| O02 | C02 | C03 | 117.7° | 119.9° |
| C02 | C01 | C06 | 122.6° | 119.9° |
| C01 | C02 | C03 | 117.8° | 120.2° |
| C02 | C01 | H4 | 118.7° | 120.1° |
| C01 | C06 | C07 | 119.6° | 120.1° |
| C01 | C06 | C05 | 118.6° | 119.8° |
| C06 | C01 | H4 | 118.7° | 120.0° |
| C06 | C07 | O04 | 116.7° | 120.0° |
| C07 | C06 | C05 | 121.8° | 120.1° |
| C07 | O04 | H16 | 109.5° | 117.0° |
| C02 | C03 | N01 | 123.6° | 119.9° |
| C02 | C03 | C04 | 120.4° | 120.3° |
| C06 | C05 | C04 | 120.0° | 119.9° |
| C06 | C05 | O01 | 119.6° | 120.0° |
| N01 | C03 | C04 | 116.0° | 119.9° |
| C03 | N01 | C19 | 124.2° | 125.7° |
| C03 | N01 | C16 | 127.6° | 125.6° |
| C03 | C04 | C05 | 120.6° | 120.0° |
| C03 | C04 | I01 | 122.1° | 120.0° |
| C04 | C05 | O01 | 120.4° | 120.1° |
| C05 | C04 | I01 | 117.3° | 120.0° |
| C05 | O01 | H15 | 109.5° | 114.0° |
| C19 | N01 | C16 | 108.0° | 108.7° |
| N01 | C19 | C18 | 108.8° | 108.2° |
| N01 | C19 | H14 | 125.6° | 125.9° |
| N01 | C16 | C17 | 108.4° | 108.1° |
| N01 | C16 | H12 | 125.8° | 125.9° |
| C19 | C18 | C17 | 106.9° | 107.5° |
| C19 | C18 | H13 | 126.6° | 126.2° |
| C18 | C19 | H14 | 125.6° | 125.9° |
| C16 | C17 | C18 | 107.9° | 107.5° |
| C16 | C17 | H3 | 126.0° | 126.2° |
| C17 | C16 | H12 | 125.8° | 126.0° |
| C18 | C17 | H3 | 126.1° | 126.3° |
| C17 | C18 | H13 | 126.6° | 126.3° |
| H5 | C08 | H6 | 109.5° | 109.4° |
| H7 | C09 | H8 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H1 | 180.0° | 179.7° |
| C13 | C14 | C15 | H11 | 180.0° | 179.6° |
| C14 | C13 | C12 | C11 | 0.5° | 0.2° |
| C13 | C14 | C15 | C10 | 0.1° | 0.1° |
| C13 | C14 | C15 | H2 | 179.9° | 180.0° |
| C14 | C13 | C12 | H10 | 179.5° | 180.0° |
| C12 | C13 | C14 | C15 | 0.1° | 0.3° |
| C13 | C12 | C11 | H10 | 180.0° | 179.8° |
| C13 | C12 | C11 | C10 | 0.6° | 0.1° |
| C13 | C12 | C11 | H9 | 179.4° | 180.0° |
| C12 | C13 | C14 | H11 | 179.8° | 180.0° |
| C14 | C15 | C10 | H2 | 180.0° | 180.0° |
| C14 | C15 | C10 | C11 | 0.0° | 0.3° |
| C14 | C15 | C10 | C09 | 179.9° | 180.0° |
| C15 | C14 | C13 | H1 | 179.9° | 180.0° |
| C12 | C11 | C10 | C15 | 0.4° | 0.4° |
| C12 | C11 | C10 | H9 | 180.0° | 179.9° |
| C12 | C11 | C10 | C09 | 179.7° | 180.0° |
| C11 | C12 | C13 | H1 | 179.5° | 179.9° |
| C15 | C10 | C11 | C09 | 179.9° | 179.7° |
| C15 | C10 | C09 | C08 | 90.3° | 90.0° |
| C15 | C10 | C09 | H7 | 149.5° | 150.0° |
| C15 | C10 | C09 | H8 | 29.9° | 30.0° |
| C15 | C10 | C11 | H9 | 179.6° | 179.7° |
| C10 | C15 | C14 | H11 | 179.9° | 179.7° |
| C11 | C10 | C09 | C08 | 89.6° | 89.7° |
| C11 | C10 | C15 | H2 | 180.0° | 179.7° |
| C11 | C10 | C09 | H7 | 30.7° | 30.3° |
| C11 | C10 | C09 | H8 | 150.2° | 150.3° |
| C10 | C11 | C12 | H10 | 179.4° | 179.7° |
| C10 | C09 | C08 | H7 | 120.2° | 120.0° |
| C10 | C09 | C08 | H8 | 120.2° | 120.0° |
| C10 | C09 | C08 | O02 | 169.1° | 180.0° |
| C09 | C10 | C15 | H2 | 0.1° | 0.0° |
| C10 | C09 | C08 | H5 | 49.3° | 60.0° |
| C10 | C09 | C08 | H6 | 71.0° | 60.0° |
| C10 | C09 | H7 | H8 | 119.3° | 120.0° |
| C09 | C10 | C11 | H9 | 0.3° | 0.0° |
| C09 | C08 | O02 | H5 | 119.9° | 120.0° |
| C09 | C08 | O02 | H6 | 119.8° | 120.0° |
| C09 | C08 | O02 | C02 | 153.7° | 180.0° |
| C09 | C08 | H5 | H6 | 120.4° | 120.0° |
| C08 | C09 | H7 | H8 | 119.2° | 120.0° |
| O03 | C07 | C06 | C01 | 2.9° | 180.0° |
| O03 | C07 | C06 | O04 | 179.3° | 179.9° |
| O03 | C07 | C06 | C05 | 177.4° | 0.1° |
| O03 | C07 | O04 | H16 | 0.0° | 0.0° |
| C08 | O02 | C02 | C01 | 40.4° | 0.1° |
| C08 | O02 | C02 | C03 | 139.2° | 180.0° |
| O02 | C08 | H5 | H6 | 120.5° | 120.0° |
| O02 | C08 | C09 | H7 | 70.6° | 60.0° |
| O02 | C08 | C09 | H8 | 48.9° | 60.0° |
| O02 | C02 | C01 | C03 | 179.6° | 179.9° |
| O02 | C02 | C01 | C06 | 179.6° | 180.0° |
| O02 | C02 | C03 | N01 | 1.2° | 0.0° |
| O02 | C02 | C03 | C04 | 179.8° | 180.0° |
| O02 | C02 | C01 | H4 | 0.4° | 0.3° |
| C02 | O02 | C08 | H5 | 33.8° | 60.0° |
| C02 | O02 | C08 | H6 | 86.5° | 60.0° |
| C02 | C01 | C06 | H4 | 180.0° | 179.7° |
| C02 | C01 | C06 | C07 | 179.9° | 179.9° |
| C02 | C01 | C06 | C05 | 0.2° | 0.0° |
| C01 | C02 | C03 | N01 | 179.2° | 179.9° |
| C01 | C02 | C03 | C04 | 0.1° | 0.1° |
| C01 | C06 | C07 | C05 | 179.7° | 179.9° |
| C01 | C06 | C07 | O04 | 177.8° | 0.1° |
| C06 | C01 | C02 | C03 | 0.0° | 0.1° |
| C01 | C06 | C05 | C04 | 0.3° | 0.0° |
| C01 | C06 | C05 | O01 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 179.9° | 179.9° |
| C07 | C06 | C05 | O01 | 0.4° | 0.1° |
| C07 | C06 | C01 | H4 | 0.1° | 0.2° |
| C06 | C07 | O04 | H16 | 179.2° | 180.0° |
| O04 | C07 | C06 | C05 | 1.9° | 180.0° |
| C02 | C03 | N01 | C04 | 179.1° | 180.0° |
| C02 | C03 | C04 | C05 | 0.1° | 0.1° |
| C02 | C03 | N01 | C19 | 102.1° | 115.0° |
| C02 | C03 | N01 | C16 | 83.9° | 65.0° |
| C02 | C03 | C04 | I01 | 179.4° | 180.0° |
| C03 | C02 | C01 | H4 | 180.0° | 179.8° |
| C06 | C05 | C04 | C03 | 0.1° | 0.0° |
| C06 | C05 | C04 | O01 | 179.7° | 180.0° |
| C06 | C05 | C04 | I01 | 179.2° | 180.0° |
| C05 | C06 | C01 | H4 | 179.8° | 179.7° |
| C06 | C05 | O01 | H15 | 180.0° | 90.1° |
| N01 | C03 | C04 | C05 | 179.2° | 180.0° |
| C03 | N01 | C19 | C16 | 175.0° | 180.0° |
| N01 | C03 | C04 | I01 | 1.6° | 0.0° |
| C03 | N01 | C19 | C18 | 176.9° | 180.0° |
| C03 | N01 | C16 | C17 | 176.2° | 179.9° |
| C03 | N01 | C16 | H12 | 3.7° | 0.1° |
| C03 | N01 | C19 | H14 | 3.1° | 0.2° |
| C03 | C04 | C05 | I01 | 179.3° | 179.9° |
| C03 | C04 | C05 | O01 | 179.8° | 179.9° |
| C04 | C03 | N01 | C19 | 76.9° | 65.0° |
| C04 | C03 | N01 | C16 | 97.1° | 115.0° |
| C04 | C05 | O01 | H15 | 0.3° | 89.9° |
| O01 | C05 | C04 | I01 | 0.5° | 0.0° |
| N01 | C19 | C18 | H14 | 180.0° | 179.8° |
| C19 | N01 | C16 | C17 | 1.5° | 0.2° |
| N01 | C19 | C18 | C17 | 1.6° | 0.1° |
| C19 | N01 | C16 | H12 | 178.5° | 179.9° |
| N01 | C19 | C18 | H13 | 178.4° | 179.8° |
| C16 | N01 | C19 | C18 | 1.9° | 0.0° |
| N01 | C16 | C17 | H12 | 180.0° | 180.0° |
| N01 | C16 | C17 | C18 | 0.5° | 0.2° |
| N01 | C16 | C17 | H3 | 179.6° | 179.9° |
| C16 | N01 | C19 | H14 | 178.1° | 179.8° |
| C19 | C18 | C17 | C16 | 0.7° | 0.2° |
| C19 | C18 | C17 | H13 | 180.0° | 180.0° |
| C19 | C18 | C17 | H3 | 179.3° | 179.9° |
| C16 | C17 | C18 | H3 | 180.0° | 179.8° |
| C16 | C17 | C18 | H13 | 179.3° | 179.7° |
| C18 | C17 | C16 | H12 | 179.5° | 179.8° |
| C17 | C18 | C19 | H14 | 178.4° | 179.9° |
| H1 | C13 | C12 | H10 | 0.5° | 0.3° |
| H1 | C13 | C14 | H11 | 0.1° | 0.3° |
| H2 | C15 | C14 | H11 | 0.1° | 0.3° |
| H3 | C17 | C16 | H12 | 0.5° | 0.0° |
| H3 | C17 | C18 | H13 | 0.7° | 0.1° |
| H5 | C08 | C09 | H7 | 169.5° | 180.0° |
| H5 | C08 | C09 | H8 | 71.0° | 60.0° |
| H6 | C08 | C09 | H7 | 49.2° | 60.0° |
| H6 | C08 | C09 | H8 | 168.7° | 180.0° |
| H9 | C11 | C12 | H10 | 0.6° | 0.2° |
| H13 | C18 | C19 | H14 | 1.6° | 0.0° |
