GK4
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | C7 | sing | 1.51Å | 1.50Å | |
| C21 | C20 | sing | 1.53Å | 1.53Å | |
| C21 | C19 | sing | 1.53Å | 1.52Å | |
| C7 | C6 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | C9 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | C18 | sing | 1.53Å | 1.51Å | |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C12 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.40Å | Aromatic |
| C9 | C11 | sing | 1.48Å | 1.40Å | Aromatic |
| C9 | C10 | doub | 1.39Å | 1.39Å | Aromatic |
| C11 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
| N3 | C18 | sing | 1.46Å | 1.46Å | |
| N3 | C17 | sing | 1.35Å | 1.34Å | |
| C5 | C4 | doub | 1.40Å | 1.40Å | Aromatic |
| C14 | C17 | sing | 1.48Å | 1.52Å | |
| C14 | C15 | doub | 1.40Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | O2 | doub | 1.22Å | 1.24Å | |
| C10 | C4 | sing | 1.39Å | 1.39Å | Aromatic |
| C4 | C3 | sing | 1.48Å | 1.40Å | Aromatic |
| C3 | O1 | sing | 1.35Å | 1.26Å | Aromatic |
| C3 | N2 | doub | 1.31Å | 1.36Å | Aromatic |
| O1 | C2 | sing | 1.34Å | 1.26Å | Aromatic |
| N2 | N1 | sing | 1.29Å | 1.40Å | Aromatic |
| C2 | C1 | sing | 1.51Å | 1.51Å | |
| C2 | N1 | doub | 1.30Å | 1.34Å | Aromatic |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C21 | H21 | sing | 1.09Å | 1.10Å | |
| C21 | H21A | sing | 1.09Å | 1.10Å | |
| C20 | H20 | sing | 1.09Å | 1.10Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C8 | H8B | sing | 1.09Å | 1.10Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | C7 | C6 | 118.3° | 119.9° |
| C8 | C7 | C9 | 121.9° | 120.0° |
| C7 | C8 | H8 | 109.5° | 109.5° |
| C7 | C8 | H8A | 109.5° | 109.5° |
| C7 | C8 | H8B | 109.5° | 109.5° |
| C20 | C21 | C19 | 59.7° | 60.0° |
| C21 | C20 | C19 | 60.0° | 60.0° |
| C20 | C21 | H21 | 131.1° | 117.5° |
| C20 | C21 | H21A | 136.2° | 117.5° |
| C21 | C20 | H20 | 130.9° | 117.5° |
| C21 | C20 | H20A | 136.0° | 117.5° |
| C21 | C19 | C20 | 60.3° | 60.0° |
| C21 | C19 | C18 | 108.3° | 117.5° |
| C21 | C19 | H19 | 135.8° | 117.5° |
| C19 | C21 | H21 | 131.1° | 117.5° |
| C19 | C21 | H21A | 136.2° | 117.5° |
| C6 | C7 | C9 | 119.8° | 120.1° |
| C7 | C6 | C5 | 121.0° | 120.3° |
| C7 | C6 | H6 | 119.5° | 119.8° |
| C7 | C9 | C11 | 126.1° | 120.0° |
| C7 | C9 | C10 | 118.4° | 119.9° |
| C6 | C5 | C4 | 119.6° | 120.1° |
| C5 | C6 | H6 | 119.5° | 119.9° |
| C6 | C5 | H5 | 120.2° | 119.9° |
| C20 | C19 | C18 | 109.0° | 117.5° |
| C20 | C19 | H19 | 135.2° | 117.6° |
| C19 | C20 | H20 | 130.9° | 117.5° |
| C19 | C20 | H20A | 136.0° | 117.5° |
| C19 | C18 | N3 | 110.2° | 109.5° |
| C19 | C18 | H18 | 109.2° | 109.5° |
| C19 | C18 | H18A | 109.0° | 109.4° |
| C18 | C19 | H19 | 102.7° | 115.5° |
| C13 | C12 | C11 | 119.6° | 120.0° |
| C12 | C13 | C14 | 120.9° | 120.0° |
| C12 | C13 | H13 | 119.6° | 120.0° |
| C13 | C12 | H12 | 120.2° | 120.0° |
| C12 | C11 | C9 | 122.8° | 120.0° |
| C12 | C11 | C16 | 119.1° | 120.1° |
| C11 | C12 | H12 | 120.2° | 119.9° |
| C13 | C14 | C17 | 122.2° | 120.1° |
| C13 | C14 | C15 | 118.6° | 119.9° |
| C14 | C13 | H13 | 119.5° | 120.0° |
| C11 | C9 | C10 | 115.4° | 120.1° |
| C9 | C11 | C16 | 118.0° | 119.9° |
| C9 | C10 | C4 | 122.1° | 119.8° |
| C9 | C10 | H10 | 119.0° | 120.1° |
| C11 | C16 | C15 | 121.3° | 120.0° |
| C11 | C16 | H16 | 119.3° | 120.0° |
| C18 | N3 | C17 | 119.1° | 120.0° |
| C18 | N3 | HN3 | 120.4° | 120.0° |
| N3 | C18 | H18 | 109.2° | 109.4° |
| N3 | C18 | H18A | 109.1° | 109.5° |
| N3 | C17 | C14 | 119.5° | 120.0° |
| N3 | C17 | O2 | 120.5° | 120.0° |
| C17 | N3 | HN3 | 120.4° | 119.9° |
| C5 | C4 | C10 | 119.1° | 119.8° |
| C5 | C4 | C3 | 122.7° | 120.1° |
| C4 | C5 | H5 | 120.2° | 119.9° |
| C17 | C14 | C15 | 119.1° | 120.0° |
| C14 | C17 | O2 | 119.8° | 120.0° |
| C14 | C15 | C16 | 120.4° | 120.0° |
| C14 | C15 | H15 | 119.8° | 120.0° |
| C16 | C15 | H15 | 119.8° | 120.0° |
| C15 | C16 | H16 | 119.3° | 120.0° |
| C10 | C4 | C3 | 118.2° | 120.1° |
| C4 | C10 | H10 | 119.0° | 120.1° |
| C4 | C3 | O1 | 127.3° | 126.4° |
| C4 | C3 | N2 | 124.9° | 126.4° |
| O1 | C3 | N2 | 107.8° | 107.2° |
| C3 | O1 | C2 | 110.2° | 106.4° |
| C3 | N2 | N1 | 107.7° | 109.3° |
| O1 | C2 | C1 | 115.6° | 126.2° |
| O1 | C2 | N1 | 113.2° | 107.6° |
| N2 | N1 | C2 | 101.1° | 109.5° |
| C1 | C2 | N1 | 131.2° | 126.2° |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.5° | 109.5° |
| C2 | C1 | H1B | 109.5° | 109.4° |
| H18 | C18 | H18A | 110.1° | 109.5° |
| H21 | C21 | H21A | 74.5° | 115.6° |
| H20 | C20 | H20A | 74.7° | 115.5° |
| H8 | C8 | H8A | 109.4° | 109.4° |
| H8 | C8 | H8B | 109.5° | 109.5° |
| H8A | C8 | H8B | 109.5° | 109.5° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.4° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | C7 | C6 | C9 | 179.7° | 180.0° |
| C8 | C7 | C6 | C5 | 179.5° | 180.0° |
| C8 | C7 | C9 | C11 | 2.0° | 0.1° |
| C8 | C7 | C9 | C10 | 179.1° | 179.7° |
| C7 | C8 | H8 | H8A | 120.0° | 120.0° |
| C7 | C8 | H8 | H8B | 120.0° | 120.1° |
| C7 | C8 | H8A | H8B | 120.0° | 120.1° |
| C8 | C7 | C6 | H6 | 0.5° | 0.1° |
| C20 | C21 | C19 | H21 | 120.0° | 107.5° |
| C20 | C21 | C19 | H21A | 126.7° | 107.5° |
| C21 | C20 | C19 | H20 | 120.0° | 107.5° |
| C21 | C20 | C19 | H20A | 126.7° | 107.5° |
| C20 | C21 | C19 | C18 | 101.9° | 107.5° |
| C20 | C21 | C19 | H19 | 125.9° | 107.6° |
| C20 | C21 | H21 | H21A | 138.7° | 145.7° |
| C21 | C20 | H20 | H20A | 138.6° | 145.7° |
| C21 | C19 | C18 | H19 | 148.1° | 145.6° |
| C21 | C19 | C18 | N3 | 86.2° | 175.1° |
| C21 | C19 | C18 | H18 | 153.8° | 55.1° |
| C21 | C19 | C18 | H18A | 33.5° | 64.9° |
| C19 | C21 | H21 | H21A | 138.7° | 145.7° |
| C7 | C6 | C5 | H6 | 180.0° | 179.9° |
| C6 | C7 | C9 | C11 | 178.4° | 180.0° |
| C6 | C7 | C9 | C10 | 1.3° | 0.2° |
| C7 | C6 | C5 | C4 | 0.7° | 0.0° |
| C6 | C7 | C8 | H8 | 112.1° | 95.4° |
| C6 | C7 | C8 | H8A | 127.9° | 144.7° |
| C6 | C7 | C8 | H8B | 7.9° | 24.7° |
| C7 | C6 | C5 | H5 | 179.3° | 180.0° |
| C9 | C7 | C6 | C5 | 0.9° | 0.0° |
| C7 | C9 | C11 | C12 | 114.0° | 123.7° |
| C7 | C9 | C11 | C10 | 177.2° | 179.8° |
| C7 | C9 | C11 | C16 | 70.0° | 56.5° |
| C7 | C9 | C10 | C4 | 1.6° | 0.5° |
| C9 | C7 | C8 | H8 | 68.3° | 84.6° |
| C9 | C7 | C8 | H8A | 51.7° | 35.3° |
| C9 | C7 | C8 | H8B | 171.7° | 155.3° |
| C9 | C7 | C6 | H6 | 179.1° | 180.0° |
| C7 | C9 | C10 | H10 | 178.4° | 179.8° |
| C6 | C5 | C4 | H5 | 180.0° | 180.0° |
| C6 | C5 | C4 | C10 | 1.0° | 0.3° |
| C6 | C5 | C4 | C3 | 179.8° | 180.0° |
| C20 | C19 | C18 | H19 | 147.9° | 145.8° |
| C20 | C19 | C18 | N3 | 150.2° | 116.3° |
| C20 | C19 | C18 | H18 | 89.8° | 123.7° |
| C20 | C19 | C18 | H18A | 30.5° | 3.7° |
| C19 | C20 | H20 | H20A | 138.6° | 145.6° |
| C19 | C18 | N3 | H18 | 120.0° | 120.0° |
| C19 | C18 | N3 | H18A | 119.7° | 120.0° |
| C19 | C18 | N3 | C17 | 159.0° | 180.0° |
| C19 | C18 | N3 | HN3 | 21.0° | 0.0° |
| C19 | C18 | H18 | H18A | 119.7° | 120.0° |
| C18 | C19 | C21 | H21 | 18.1° | 145.0° |
| C18 | C19 | C21 | H21A | 131.4° | 0.0° |
| C18 | C19 | C20 | H20 | 139.3° | 0.1° |
| C18 | C19 | C20 | H20A | 26.0° | 145.0° |
| C13 | C12 | C11 | H12 | 180.0° | 179.9° |
| C12 | C13 | C14 | H13 | 180.0° | 180.0° |
| C13 | C12 | C11 | C9 | 178.1° | 180.0° |
| C13 | C12 | C11 | C16 | 2.2° | 0.2° |
| C12 | C13 | C14 | C17 | 178.0° | 180.0° |
| C12 | C13 | C14 | C15 | 1.4° | 0.3° |
| C11 | C12 | C13 | C14 | 0.1° | 0.0° |
| C12 | C11 | C9 | C16 | 175.9° | 179.8° |
| C12 | C11 | C9 | C10 | 68.8° | 56.1° |
| C12 | C11 | C16 | C15 | 2.8° | 0.2° |
| C11 | C12 | C13 | H13 | 179.9° | 180.0° |
| C12 | C11 | C16 | H16 | 177.2° | 179.8° |
| C13 | C14 | C17 | N3 | 3.6° | 0.0° |
| C13 | C14 | C17 | C15 | 176.6° | 179.7° |
| C13 | C14 | C15 | C16 | 0.9° | 0.3° |
| C13 | C14 | C17 | O2 | 172.1° | 179.8° |
| C14 | C13 | C12 | H12 | 179.9° | 179.9° |
| C13 | C14 | C15 | H15 | 179.1° | 179.8° |
| C9 | C11 | C16 | C15 | 178.9° | 180.0° |
| C11 | C9 | C10 | C4 | 179.0° | 179.7° |
| C9 | C11 | C12 | H12 | 1.9° | 0.1° |
| C9 | C11 | C16 | H16 | 1.2° | 0.0° |
| C11 | C9 | C10 | H10 | 1.0° | 0.0° |
| C10 | C9 | C11 | C16 | 107.1° | 123.7° |
| C9 | C10 | C4 | C5 | 1.4° | 0.5° |
| C9 | C10 | C4 | H10 | 180.0° | 179.7° |
| C9 | C10 | C4 | C3 | 179.7° | 179.7° |
| C11 | C16 | C15 | C14 | 1.2° | 0.1° |
| C11 | C16 | C15 | H16 | 180.0° | 180.0° |
| C16 | C11 | C12 | H12 | 177.8° | 179.7° |
| C11 | C16 | C15 | H15 | 178.8° | 180.0° |
| C18 | N3 | C17 | HN3 | 180.0° | 180.0° |
| C18 | N3 | C17 | C14 | 177.9° | 179.7° |
| C18 | N3 | C17 | O2 | 2.3° | 0.0° |
| N3 | C18 | H18 | H18A | 119.7° | 120.0° |
| N3 | C18 | C19 | H19 | 61.9° | 29.5° |
| N3 | C17 | C14 | O2 | 175.7° | 179.7° |
| N3 | C17 | C14 | C15 | 179.9° | 179.7° |
| C17 | N3 | C18 | H18 | 81.0° | 60.0° |
| C17 | N3 | C18 | H18A | 39.3° | 60.0° |
| C5 | C4 | C10 | C3 | 178.9° | 179.7° |
| C5 | C4 | C3 | O1 | 0.7° | 0.0° |
| C5 | C4 | C3 | N2 | 178.9° | 179.7° |
| C4 | C5 | C6 | H6 | 179.3° | 179.9° |
| C5 | C4 | C10 | H10 | 178.6° | 179.7° |
| C17 | C14 | C15 | C16 | 177.6° | 180.0° |
| C14 | C17 | N3 | HN3 | 2.1° | 0.3° |
| C17 | C14 | C13 | H13 | 2.0° | 0.0° |
| C17 | C14 | C15 | H15 | 2.4° | 0.0° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C15 | C14 | C17 | O2 | 4.5° | 0.0° |
| C15 | C14 | C13 | H13 | 178.6° | 179.8° |
| C14 | C15 | C16 | H16 | 178.8° | 180.0° |
| O2 | C17 | N3 | HN3 | 177.7° | 180.0° |
| C10 | C4 | C3 | O1 | 179.6° | 179.7° |
| C10 | C4 | C3 | N2 | 0.0° | 0.5° |
| C10 | C4 | C5 | H5 | 179.0° | 179.8° |
| C4 | C3 | O1 | N2 | 179.7° | 179.8° |
| C4 | C3 | O1 | C2 | 179.8° | 179.8° |
| C4 | C3 | N2 | N1 | 180.0° | 180.0° |
| C3 | C4 | C5 | H5 | 0.2° | 0.0° |
| C3 | C4 | C10 | H10 | 0.3° | 0.0° |
| O1 | C3 | N2 | N1 | 0.3° | 0.2° |
| C3 | O1 | C2 | C1 | 179.9° | 180.0° |
| C3 | O1 | C2 | N1 | 0.6° | 0.4° |
| N2 | C3 | O1 | C2 | 0.6° | 0.4° |
| C3 | N2 | N1 | C2 | 0.1° | 0.0° |
| O1 | C2 | N1 | N2 | 0.4° | 0.2° |
| O1 | C2 | C1 | N1 | 179.1° | 179.6° |
| O1 | C2 | C1 | H1 | 158.5° | 90.0° |
| O1 | C2 | C1 | H1A | 38.5° | 150.0° |
| O1 | C2 | C1 | H1B | 81.5° | 30.0° |
| N2 | N1 | C2 | C1 | 179.5° | 179.9° |
| C2 | C1 | H1 | H1A | 120.0° | 120.0° |
| C2 | C1 | H1 | H1B | 120.0° | 120.0° |
| C2 | C1 | H1A | H1B | 120.0° | 120.0° |
| N1 | C2 | C1 | H1 | 20.5° | 90.4° |
| N1 | C2 | C1 | H1A | 140.6° | 29.6° |
| N1 | C2 | C1 | H1B | 99.4° | 149.5° |
| HN3 | N3 | C18 | H18 | 99.0° | 119.9° |
| HN3 | N3 | C18 | H18A | 140.7° | 120.0° |
| H18 | C18 | C19 | H19 | 58.1° | 90.5° |
| H18A | C18 | C19 | H19 | 178.4° | 149.5° |
| H19 | C19 | C21 | H21 | 114.1° | 0.1° |
| H19 | C19 | C21 | H21A | 0.8° | 145.0° |
| H19 | C19 | C20 | H20 | 6.7° | 145.0° |
| H19 | C19 | C20 | H20A | 106.6° | 0.1° |
| H21 | C21 | C20 | H20 | 120.0° | 145.0° |
| H21 | C21 | C20 | H20A | 6.7° | 0.0° |
| H21A | C21 | C20 | H20 | 6.7° | 0.0° |
| H21A | C21 | C20 | H20A | 106.6° | 145.0° |
| H13 | C13 | C12 | H12 | 0.1° | 0.1° |
| H15 | C15 | C16 | H16 | 1.2° | 0.0° |
| H8 | C8 | H8A | H8B | 120.0° | 120.0° |
| H6 | C6 | C5 | H5 | 0.7° | 0.0° |
| H1 | C1 | H1A | H1B | 119.9° | 120.1° |
