1GK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | sing | 1.51Å | 1.49Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C7 | C2 | doub | 1.40Å | 1.38Å | Aromatic |
| C3 | C2 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C3 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | doub | 1.38Å | 1.38Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.40Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | C8 | sing | 1.48Å | 1.49Å | |
| O9 | C8 | doub | 1.22Å | 1.22Å | |
| C8 | C10 | sing | 1.47Å | 1.44Å | |
| C10 | C14 | sing | 1.41Å | 1.42Å | Aromatic |
| C10 | C11 | doub | 1.38Å | 1.37Å | Aromatic |
| C11 | N12 | sing | 1.34Å | 1.36Å | Aromatic |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C13 | N12 | sing | 1.38Å | 1.36Å | Aromatic |
| C14 | C13 | doub | 1.36Å | 1.39Å | Aromatic |
| C13 | C15 | sing | 1.47Å | 1.44Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| N17 | C15 | sing | 1.35Å | 1.36Å | |
| C15 | O16 | doub | 1.22Å | 1.23Å | |
| N17 | C18 | sing | 1.47Å | 1.44Å | |
| N17 | HN17 | sing | 0.97Å | 1.00Å | |
| C19 | C18 | sing | 1.51Å | 1.45Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C20 | C19 | doub | 1.34Å | 1.38Å | Aromatic |
| O23 | C19 | sing | 1.34Å | 1.36Å | Aromatic |
| C21 | C20 | sing | 1.41Å | 1.41Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | C22 | doub | 1.35Å | 1.38Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | O23 | sing | 1.34Å | 1.37Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| N12 | HN12 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.4° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.5° |
| C1 | C2 | C7 | 120.3° | 120.1° |
| C1 | C2 | C3 | 119.7° | 120.1° |
| H1 | C1 | H1A | 109.4° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| C7 | C2 | C3 | 120.0° | 119.9° |
| C2 | C7 | C6 | 120.0° | 119.7° |
| C2 | C7 | C8 | 119.4° | 120.2° |
| C2 | C3 | C4 | 120.2° | 120.1° |
| C2 | C3 | H3 | 119.9° | 120.0° |
| C4 | C3 | H3 | 119.9° | 119.9° |
| C3 | C4 | C5 | 119.4° | 120.3° |
| C3 | C4 | H4 | 120.3° | 119.8° |
| C5 | C4 | H4 | 120.3° | 119.9° |
| C4 | C5 | C6 | 121.1° | 120.2° |
| C4 | C5 | H5 | 119.4° | 119.8° |
| C6 | C5 | H5 | 119.4° | 120.0° |
| C5 | C6 | C7 | 119.2° | 119.9° |
| C5 | C6 | H6 | 120.4° | 120.1° |
| C7 | C6 | H6 | 120.3° | 120.1° |
| C6 | C7 | C8 | 120.5° | 120.1° |
| C7 | C8 | O9 | 120.4° | 120.0° |
| C7 | C8 | C10 | 117.5° | 120.0° |
| O9 | C8 | C10 | 122.0° | 120.0° |
| C8 | C10 | C14 | 130.6° | 126.5° |
| C8 | C10 | C11 | 123.9° | 126.5° |
| C14 | C10 | C11 | 105.5° | 107.1° |
| C10 | C14 | C13 | 109.3° | 107.0° |
| C10 | C14 | H14 | 125.3° | 126.6° |
| C10 | C11 | N12 | 108.4° | 108.4° |
| C10 | C11 | H11 | 125.8° | 125.8° |
| N12 | C11 | H11 | 125.8° | 125.8° |
| C11 | N12 | C13 | 111.4° | 109.2° |
| C11 | N12 | HN12 | 124.3° | 125.4° |
| N12 | C13 | C14 | 105.4° | 108.3° |
| N12 | C13 | C15 | 121.3° | 125.8° |
| C13 | N12 | HN12 | 124.3° | 125.3° |
| C14 | C13 | C15 | 133.3° | 125.8° |
| C13 | C14 | H14 | 125.3° | 126.5° |
| C13 | C15 | N17 | 114.1° | 120.0° |
| C13 | C15 | O16 | 123.7° | 120.0° |
| N17 | C15 | O16 | 122.1° | 120.0° |
| C15 | N17 | C18 | 118.2° | 120.0° |
| C15 | N17 | HN17 | 120.9° | 120.0° |
| C18 | N17 | HN17 | 120.9° | 120.0° |
| N17 | C18 | C19 | 109.2° | 109.5° |
| N17 | C18 | H18 | 109.6° | 109.5° |
| N17 | C18 | H18A | 109.6° | 109.5° |
| C19 | C18 | H18 | 109.5° | 109.4° |
| C19 | C18 | H18A | 109.6° | 109.5° |
| C18 | C19 | C20 | 132.3° | 125.8° |
| C18 | C19 | O23 | 116.1° | 125.7° |
| H18 | C18 | H18A | 109.4° | 109.5° |
| C20 | C19 | O23 | 111.6° | 108.4° |
| C19 | C20 | C21 | 105.8° | 106.8° |
| C19 | C20 | H20 | 127.1° | 126.6° |
| C19 | O23 | C22 | 105.4° | 109.5° |
| C21 | C20 | H20 | 127.1° | 126.6° |
| C20 | C21 | C22 | 106.0° | 106.9° |
| C20 | C21 | H21 | 127.0° | 126.5° |
| C22 | C21 | H21 | 127.0° | 126.6° |
| C21 | C22 | O23 | 111.1° | 108.4° |
| C21 | C22 | H22 | 124.4° | 125.8° |
| O23 | C22 | H22 | 124.4° | 125.8° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | C2 | C7 | C3 | 179.5° | 179.6° |
| C1 | C2 | C3 | C4 | 179.8° | 180.0° |
| C1 | C2 | C3 | H3 | 0.2° | 0.1° |
| C1 | C2 | C7 | C6 | 179.6° | 179.7° |
| C1 | C2 | C7 | C8 | 0.8° | 0.3° |
| H1 | C1 | H1A | H1B | 120.0° | 120.0° |
| H1 | C1 | C2 | C7 | 90.3° | 94.7° |
| H1 | C1 | C2 | C3 | 90.2° | 85.6° |
| H1A | C1 | C2 | C7 | 149.8° | 25.3° |
| H1A | C1 | C2 | C3 | 29.7° | 154.3° |
| H1B | C1 | C2 | C7 | 29.7° | 145.3° |
| H1B | C1 | C2 | C3 | 149.8° | 34.4° |
| C7 | C2 | C3 | C4 | 0.7° | 0.3° |
| C7 | C2 | C3 | H3 | 179.3° | 179.7° |
| C2 | C7 | C6 | C5 | 0.3° | 0.6° |
| C2 | C7 | C6 | C8 | 179.6° | 179.4° |
| C2 | C7 | C6 | H6 | 179.7° | 179.6° |
| C2 | C7 | C8 | O9 | 82.5° | 104.9° |
| C2 | C7 | C8 | C10 | 95.3° | 75.1° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.7° | 0.1° |
| C2 | C3 | C4 | H4 | 179.3° | 180.0° |
| C3 | C2 | C7 | C6 | 0.1° | 0.6° |
| C3 | C2 | C7 | C8 | 179.7° | 180.0° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | H5 | 179.7° | 180.0° |
| H3 | C3 | C4 | C5 | 179.3° | 180.0° |
| H3 | C3 | C4 | H4 | 0.7° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.2° | 0.3° |
| C4 | C5 | C6 | H6 | 179.8° | 179.9° |
| H4 | C4 | C5 | C6 | 179.7° | 180.0° |
| H4 | C4 | C5 | H5 | 0.3° | 0.1° |
| C5 | C6 | C7 | H6 | 180.0° | 179.8° |
| C5 | C6 | C7 | C8 | 179.2° | 180.0° |
| H5 | C5 | C6 | C7 | 179.8° | 179.7° |
| H5 | C5 | C6 | H6 | 0.2° | 0.0° |
| C6 | C7 | C8 | O9 | 97.9° | 75.7° |
| C6 | C7 | C8 | C10 | 84.3° | 104.3° |
| H6 | C6 | C7 | C8 | 0.8° | 0.2° |
| C7 | C8 | O9 | C10 | 177.6° | 179.9° |
| C7 | C8 | C10 | C14 | 177.0° | 174.5° |
| C7 | C8 | C10 | C11 | 3.4° | 5.9° |
| O9 | C8 | C10 | C14 | 5.3° | 5.5° |
| O9 | C8 | C10 | C11 | 174.3° | 174.1° |
| C8 | C10 | C14 | C11 | 179.7° | 179.7° |
| C8 | C10 | C11 | N12 | 179.7° | 180.0° |
| C8 | C10 | C11 | H11 | 0.3° | 0.1° |
| C8 | C10 | C14 | C13 | 179.4° | 179.8° |
| C8 | C10 | C14 | H14 | 0.6° | 0.1° |
| C14 | C10 | C11 | N12 | 0.0° | 0.3° |
| C14 | C10 | C11 | H11 | 180.0° | 179.8° |
| C10 | C14 | C13 | N12 | 0.4° | 0.5° |
| C10 | C14 | C13 | H14 | 180.0° | 179.8° |
| C10 | C14 | C13 | C15 | 179.6° | 179.8° |
| C10 | C11 | N12 | H11 | 180.0° | 179.9° |
| C10 | C11 | N12 | C13 | 0.2° | 0.0° |
| C11 | C10 | C14 | C13 | 0.2° | 0.5° |
| C11 | C10 | C14 | H14 | 179.8° | 179.7° |
| C10 | C11 | N12 | HN12 | 179.8° | 180.0° |
| C11 | N12 | C13 | HN12 | 180.0° | 180.0° |
| C11 | N12 | C13 | C14 | 0.3° | 0.3° |
| C11 | N12 | C13 | C15 | 179.6° | 180.0° |
| H11 | C11 | N12 | C13 | 179.8° | 179.9° |
| H11 | C11 | N12 | HN12 | 0.2° | 0.1° |
| N12 | C13 | C14 | C15 | 180.0° | 179.7° |
| N12 | C13 | C14 | H14 | 179.7° | 179.7° |
| N12 | C13 | C15 | N17 | 175.0° | 0.0° |
| N12 | C13 | C15 | O16 | 3.4° | 180.0° |
| C14 | C13 | C15 | N17 | 5.0° | 179.7° |
| C14 | C13 | C15 | O16 | 176.6° | 0.4° |
| C14 | C13 | N12 | HN12 | 179.7° | 179.7° |
| C15 | C13 | C14 | H14 | 0.4° | 0.1° |
| C13 | C15 | N17 | O16 | 178.4° | 179.9° |
| C13 | C15 | N17 | C18 | 178.6° | 179.9° |
| C13 | C15 | N17 | HN17 | 1.4° | 0.1° |
| C15 | C13 | N12 | HN12 | 0.3° | 0.0° |
| C15 | N17 | C18 | HN17 | 180.0° | 180.0° |
| C15 | N17 | C18 | C19 | 110.5° | 180.0° |
| C15 | N17 | C18 | H18 | 9.5° | 60.0° |
| C15 | N17 | C18 | H18A | 129.5° | 60.0° |
| O16 | C15 | N17 | C18 | 0.2° | 0.0° |
| O16 | C15 | N17 | HN17 | 179.8° | 180.0° |
| N17 | C18 | C19 | H18 | 120.0° | 119.9° |
| N17 | C18 | C19 | H18A | 120.0° | 120.0° |
| N17 | C18 | H18 | H18A | 120.1° | 120.0° |
| N17 | C18 | C19 | C20 | 75.6° | 89.9° |
| N17 | C18 | C19 | O23 | 103.2° | 90.3° |
| HN17 | N17 | C18 | C19 | 69.5° | 0.0° |
| HN17 | N17 | C18 | H18 | 170.5° | 120.0° |
| HN17 | N17 | C18 | H18A | 50.4° | 120.0° |
| C19 | C18 | H18 | H18A | 120.1° | 120.0° |
| C18 | C19 | C20 | O23 | 178.8° | 179.8° |
| C18 | C19 | C20 | C21 | 179.3° | 180.0° |
| C18 | C19 | C20 | H20 | 0.7° | 0.0° |
| C18 | C19 | O23 | C22 | 179.3° | 179.8° |
| H18 | C18 | C19 | C20 | 44.4° | 30.0° |
| H18 | C18 | C19 | O23 | 136.8° | 149.7° |
| H18A | C18 | C19 | C20 | 164.4° | 150.0° |
| H18A | C18 | C19 | O23 | 16.8° | 29.7° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | C22 | 0.4° | 0.0° |
| C19 | C20 | C21 | H21 | 179.6° | 180.0° |
| C20 | C19 | O23 | C22 | 0.3° | 0.4° |
| O23 | C19 | C20 | C21 | 0.5° | 0.2° |
| O23 | C19 | C20 | H20 | 179.5° | 179.7° |
| C19 | O23 | C22 | C21 | 0.0° | 0.4° |
| C19 | O23 | C22 | H22 | 179.9° | 179.8° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | O23 | 0.2° | 0.3° |
| C20 | C21 | C22 | H22 | 179.8° | 179.9° |
| H20 | C20 | C21 | C22 | 179.6° | 180.0° |
| H20 | C20 | C21 | H21 | 0.4° | 0.0° |
| C21 | C22 | O23 | H22 | 180.0° | 179.8° |
| H21 | C21 | C22 | O23 | 179.8° | 179.8° |
| H21 | C21 | C22 | H22 | 0.2° | 0.0° |
