GK1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S | C19 | sing | 1.76Å | 1.76Å | Aromatic |
| S | C18 | sing | 1.71Å | 1.78Å | Aromatic |
| O2 | C20 | doub | 1.21Å | 1.23Å | |
| C20 | C19 | sing | 1.46Å | 1.49Å | |
| C19 | N3 | doub | 1.31Å | 1.34Å | Aromatic |
| C18 | C17 | doub | 1.37Å | 1.41Å | Aromatic |
| N3 | C17 | sing | 1.31Å | 1.39Å | Aromatic |
| C17 | C13 | sing | 1.48Å | 1.40Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.36Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C16 | doub | 1.40Å | 1.40Å | Aromatic |
| C12 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C1 | C2 | sing | 1.51Å | 1.51Å | |
| C16 | C11 | sing | 1.42Å | 1.40Å | Aromatic |
| C16 | C8 | sing | 1.41Å | 1.40Å | Aromatic |
| C11 | N2 | sing | 1.34Å | 1.36Å | Aromatic |
| N1 | C8 | sing | 1.39Å | 1.37Å | |
| N1 | C7 | sing | 1.40Å | 1.37Å | |
| C8 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C7 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| N2 | C10 | doub | 1.31Å | 1.35Å | Aromatic |
| C7 | C6 | sing | 1.39Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.39Å | Aromatic |
| C6 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C5 | sing | 1.39Å | 1.41Å | Aromatic |
| C5 | O1 | sing | 1.36Å | 1.37Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C1 | H11 | sing | 1.09Å | 1.10Å | |
| C1 | H12A | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| O1 | H1A | sing | 0.97Å | 0.95Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C19 | S | C18 | 92.3° | 90.5° |
| S | C19 | C20 | 125.9° | 125.3° |
| S | C19 | N3 | 110.8° | 109.4° |
| S | C18 | C17 | 106.7° | 109.0° |
| S | C18 | H18 | 126.7° | 125.5° |
| O2 | C20 | C19 | 119.5° | 120.0° |
| O2 | C20 | H20 | 120.2° | 120.0° |
| C20 | C19 | N3 | 123.3° | 125.3° |
| C19 | C20 | H20 | 120.2° | 120.0° |
| C19 | N3 | C17 | 114.3° | 116.0° |
| C18 | C17 | N3 | 115.9° | 115.1° |
| C18 | C17 | C13 | 121.9° | 122.4° |
| C17 | C18 | H18 | 126.7° | 125.6° |
| N3 | C17 | C13 | 122.1° | 122.5° |
| C17 | C13 | C14 | 121.2° | 119.7° |
| C17 | C13 | C12 | 118.0° | 119.7° |
| C13 | C14 | C15 | 118.3° | 120.7° |
| C14 | C13 | C12 | 120.8° | 120.7° |
| C13 | C14 | H14 | 120.8° | 119.7° |
| C14 | C15 | C16 | 121.0° | 119.9° |
| C15 | C14 | H14 | 120.8° | 119.6° |
| C14 | C15 | H15 | 119.5° | 120.1° |
| C13 | C12 | C11 | 121.1° | 119.5° |
| C13 | C12 | H12 | 119.5° | 120.3° |
| C15 | C16 | C11 | 120.0° | 120.0° |
| C15 | C16 | C8 | 121.3° | 121.1° |
| C16 | C15 | H15 | 119.5° | 120.0° |
| C12 | C11 | C16 | 118.9° | 119.2° |
| C12 | C11 | N2 | 119.9° | 120.8° |
| C11 | C12 | H12 | 119.5° | 120.2° |
| C1 | C2 | C7 | 121.4° | 120.0° |
| C1 | C2 | C3 | 119.0° | 120.0° |
| C2 | C1 | H11 | 109.5° | 109.4° |
| C2 | C1 | H12A | 109.5° | 109.4° |
| C2 | C1 | H13 | 109.5° | 109.5° |
| C11 | C16 | C8 | 118.7° | 118.9° |
| C16 | C11 | N2 | 121.2° | 119.9° |
| C16 | C8 | N1 | 119.3° | 121.0° |
| C16 | C8 | C9 | 118.7° | 117.9° |
| C11 | N2 | C10 | 120.8° | 121.7° |
| C8 | N1 | C7 | 124.0° | 120.0° |
| N1 | C8 | C9 | 122.0° | 121.0° |
| C8 | N1 | H1 | 118.0° | 120.0° |
| N1 | C7 | C2 | 120.3° | 120.1° |
| N1 | C7 | C6 | 119.6° | 120.0° |
| C7 | N1 | H1 | 118.0° | 120.0° |
| C8 | C9 | C10 | 120.5° | 119.7° |
| C8 | C9 | H9 | 119.8° | 120.2° |
| C7 | C2 | C3 | 119.6° | 120.0° |
| C2 | C7 | C6 | 120.0° | 119.9° |
| C2 | C3 | C4 | 120.8° | 120.1° |
| C2 | C3 | H3 | 119.6° | 119.9° |
| N2 | C10 | C9 | 120.1° | 121.9° |
| N2 | C10 | H10 | 119.9° | 119.0° |
| C7 | C6 | C5 | 119.9° | 119.8° |
| C7 | C6 | H6 | 120.0° | 120.1° |
| C3 | C4 | C5 | 120.3° | 120.1° |
| C3 | C4 | H4 | 119.9° | 120.0° |
| C4 | C3 | H3 | 119.6° | 119.9° |
| C9 | C10 | H10 | 120.0° | 119.1° |
| C10 | C9 | H9 | 119.8° | 120.1° |
| C6 | C5 | C4 | 119.4° | 119.9° |
| C6 | C5 | O1 | 120.8° | 120.0° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C4 | C5 | O1 | 119.8° | 120.1° |
| C5 | C4 | H4 | 119.9° | 119.9° |
| C5 | O1 | H1A | 109.5° | 114.0° |
| H11 | C1 | H12A | 109.4° | 109.5° |
| H11 | C1 | H13 | 109.5° | 109.5° |
| H12A | C1 | H13 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S | C19 | C20 | O2 | 158.5° | 0.3° |
| S | C19 | C20 | N3 | 179.3° | 179.7° |
| C19 | S | C18 | C17 | 0.2° | 0.0° |
| S | C19 | N3 | C17 | 0.9° | 0.5° |
| S | C19 | C20 | H20 | 21.5° | 179.4° |
| C19 | S | C18 | H18 | 179.8° | 180.0° |
| C18 | S | C19 | C20 | 179.0° | 180.0° |
| C18 | S | C19 | N3 | 0.4° | 0.3° |
| S | C18 | C17 | H18 | 180.0° | 179.9° |
| S | C18 | C17 | N3 | 0.8° | 0.2° |
| S | C18 | C17 | C13 | 178.4° | 180.0° |
| O2 | C20 | C19 | H20 | 180.0° | 179.7° |
| O2 | C20 | C19 | N3 | 20.8° | 180.0° |
| C20 | C19 | N3 | C17 | 178.5° | 179.8° |
| C19 | N3 | C17 | C18 | 1.2° | 0.5° |
| C19 | N3 | C17 | C13 | 178.8° | 179.8° |
| N3 | C19 | C20 | H20 | 159.2° | 0.3° |
| C18 | C17 | N3 | C13 | 177.6° | 179.8° |
| C18 | C17 | C13 | C14 | 24.5° | 0.3° |
| C18 | C17 | C13 | C12 | 154.2° | 179.9° |
| N3 | C17 | C13 | C14 | 158.0° | 179.9° |
| N3 | C17 | C13 | C12 | 23.2° | 0.3° |
| N3 | C17 | C18 | H18 | 179.2° | 179.7° |
| C17 | C13 | C14 | C12 | 178.7° | 179.6° |
| C17 | C13 | C14 | C15 | 179.3° | 180.0° |
| C17 | C13 | C12 | C11 | 179.1° | 180.0° |
| C13 | C17 | C18 | H18 | 1.6° | 0.1° |
| C17 | C13 | C12 | H12 | 0.9° | 0.1° |
| C17 | C13 | C14 | H14 | 0.7° | 0.0° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 0.8° | 0.0° |
| C14 | C13 | C12 | C11 | 0.3° | 0.4° |
| C14 | C13 | C12 | H12 | 179.7° | 179.8° |
| C13 | C14 | C15 | H15 | 179.3° | 180.0° |
| C15 | C14 | C13 | C12 | 0.6° | 0.3° |
| C14 | C15 | C16 | H15 | 180.0° | 180.0° |
| C14 | C15 | C16 | C11 | 0.7° | 0.2° |
| C14 | C15 | C16 | C8 | 179.2° | 180.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C13 | C12 | C11 | C16 | 0.2° | 0.1° |
| C13 | C12 | C11 | N2 | 179.7° | 180.0° |
| C12 | C13 | C14 | H14 | 179.4° | 179.7° |
| C15 | C16 | C11 | C12 | 0.3° | 0.2° |
| C15 | C16 | C11 | C8 | 179.8° | 179.8° |
| C15 | C16 | C11 | N2 | 179.5° | 179.7° |
| C15 | C16 | C8 | N1 | 0.6° | 0.0° |
| C15 | C16 | C8 | C9 | 179.6° | 179.7° |
| C16 | C15 | C14 | H14 | 179.2° | 180.0° |
| C12 | C11 | C16 | N2 | 179.9° | 179.9° |
| C12 | C11 | C16 | C8 | 179.5° | 180.0° |
| C12 | C11 | N2 | C10 | 179.6° | 180.0° |
| C1 | C2 | C7 | N1 | 0.2° | 0.1° |
| C1 | C2 | C7 | C3 | 179.4° | 180.0° |
| C1 | C2 | C7 | C6 | 179.8° | 179.7° |
| C1 | C2 | C3 | C4 | 179.3° | 180.0° |
| C2 | C1 | H11 | H12A | 120.0° | 119.9° |
| C2 | C1 | H11 | H13 | 120.0° | 119.9° |
| C2 | C1 | H12A | H13 | 120.0° | 120.0° |
| C1 | C2 | C3 | H3 | 0.7° | 0.0° |
| C11 | C16 | C8 | N1 | 179.6° | 179.8° |
| C11 | C16 | C8 | C9 | 0.5° | 0.1° |
| C16 | C11 | N2 | C10 | 0.6° | 0.1° |
| C16 | C11 | C12 | H12 | 179.8° | 180.0° |
| C11 | C16 | C15 | H15 | 179.4° | 179.7° |
| C8 | C16 | C11 | N2 | 0.6° | 0.1° |
| C16 | C8 | N1 | C9 | 179.0° | 179.7° |
| C16 | C8 | N1 | C7 | 177.4° | 137.2° |
| C16 | C8 | C9 | C10 | 0.4° | 0.0° |
| C8 | C16 | C15 | H15 | 0.8° | 0.1° |
| C16 | C8 | C9 | H9 | 179.6° | 179.9° |
| C16 | C8 | N1 | H1 | 2.6° | 42.9° |
| C11 | N2 | C10 | C9 | 0.4° | 0.1° |
| N2 | C11 | C12 | H12 | 0.3° | 0.1° |
| C11 | N2 | C10 | H10 | 179.6° | 180.0° |
| C8 | N1 | C7 | H1 | 180.0° | 179.9° |
| C8 | N1 | C7 | C2 | 85.2° | 174.4° |
| C8 | N1 | C7 | C6 | 94.8° | 6.0° |
| N1 | C8 | C9 | C10 | 179.4° | 179.7° |
| N1 | C8 | C9 | H9 | 0.6° | 0.2° |
| C7 | N1 | C8 | C9 | 3.6° | 43.1° |
| N1 | C7 | C2 | C6 | 180.0° | 179.6° |
| N1 | C7 | C2 | C3 | 179.2° | 180.0° |
| N1 | C7 | C6 | C5 | 179.8° | 180.0° |
| N1 | C7 | C6 | H6 | 0.2° | 0.0° |
| C8 | C9 | C10 | N2 | 0.3° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | H10 | 179.7° | 180.0° |
| C9 | C8 | N1 | H1 | 176.4° | 136.8° |
| C7 | C2 | C3 | C4 | 1.2° | 0.1° |
| C2 | C7 | C6 | C5 | 0.2° | 0.3° |
| C2 | C7 | N1 | H1 | 94.8° | 5.5° |
| C7 | C2 | C1 | H11 | 92.6° | 90.0° |
| C7 | C2 | C1 | H12A | 27.4° | 150.0° |
| C7 | C2 | C1 | H13 | 147.4° | 29.9° |
| C2 | C7 | C6 | H6 | 179.8° | 179.7° |
| C7 | C2 | C3 | H3 | 178.7° | 180.0° |
| C3 | C2 | C7 | C6 | 0.8° | 0.4° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 1.0° | 0.2° |
| C3 | C2 | C1 | H11 | 88.0° | 90.0° |
| C3 | C2 | C1 | H12A | 152.0° | 30.0° |
| C3 | C2 | C1 | H13 | 32.0° | 150.0° |
| C2 | C3 | C4 | H4 | 179.0° | 180.0° |
| N2 | C10 | C9 | H10 | 180.0° | 180.0° |
| N2 | C10 | C9 | H9 | 179.7° | 179.9° |
| C7 | C6 | C5 | H6 | 180.0° | 180.0° |
| C7 | C6 | C5 | C4 | 0.0° | 0.1° |
| C7 | C6 | C5 | O1 | 179.3° | 179.9° |
| C6 | C7 | N1 | H1 | 85.2° | 174.2° |
| C3 | C4 | C5 | C6 | 0.4° | 0.2° |
| C3 | C4 | C5 | H4 | 180.0° | 179.8° |
| C3 | C4 | C5 | O1 | 179.7° | 179.8° |
| C6 | C5 | C4 | O1 | 179.3° | 180.0° |
| C6 | C5 | O1 | H1A | 87.9° | 90.0° |
| C6 | C5 | C4 | H4 | 179.7° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| C4 | C5 | O1 | H1A | 92.8° | 90.0° |
| C5 | C4 | C3 | H3 | 179.0° | 179.7° |
| O1 | C5 | C6 | H6 | 0.7° | 0.1° |
| O1 | C5 | C4 | H4 | 0.3° | 0.0° |
| H14 | C14 | C15 | H15 | 0.7° | 0.0° |
| H10 | C10 | C9 | H9 | 0.3° | 0.1° |
| H11 | C1 | H12A | H13 | 120.0° | 120.1° |
| H4 | C4 | C3 | H3 | 1.0° | 0.1° |
