GKK
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C19 | sing | 1.74Å | 1.68Å | |
| N1 | C1 | sing | 1.47Å | 1.45Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C1 | H1B | sing | 1.09Å | 1.10Å | |
| C3 | C2 | sing | 1.55Å | 1.49Å | |
| C2 | N1 | sing | 1.48Å | 1.43Å | |
| C2 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | H2A | sing | 1.09Å | 1.10Å | |
| C3 | C4 | sing | 1.55Å | 1.49Å | |
| C3 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H3A | sing | 1.09Å | 1.10Å | |
| N2 | C4 | sing | 1.46Å | 1.44Å | |
| C4 | C5 | sing | 1.54Å | 1.50Å | |
| C4 | H4 | sing | 1.09Å | 1.10Å | |
| C5 | N1 | sing | 1.48Å | 1.45Å | |
| C5 | H5 | sing | 1.09Å | 1.10Å | |
| C5 | H5A | sing | 1.09Å | 1.10Å | |
| C8 | C9 | doub | 1.38Å | 1.36Å | Aromatic |
| C9 | C10 | sing | 1.38Å | 1.36Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C10 | C11 | doub | 1.38Å | 1.35Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C8 | C7 | sing | 1.38Å | 1.36Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C6 | C7 | sing | 1.51Å | 1.50Å | |
| C7 | C12 | doub | 1.38Å | 1.37Å | Aromatic |
| N2 | C6 | sing | 1.46Å | 1.43Å | |
| C6 | H6 | sing | 1.09Å | 1.10Å | |
| C6 | H6A | sing | 1.09Å | 1.10Å | |
| C12 | C13 | sing | 1.51Å | 1.45Å | |
| C12 | C11 | sing | 1.38Å | 1.35Å | Aromatic |
| F1 | C13 | sing | 1.40Å | 1.28Å | |
| C13 | F3 | sing | 1.40Å | 1.29Å | |
| C13 | F2 | sing | 1.40Å | 1.26Å | |
| C15 | C14 | doub | 1.39Å | 1.36Å | Aromatic |
| C20 | C14 | sing | 1.39Å | 1.36Å | Aromatic |
| C14 | N2 | sing | 1.39Å | 1.39Å | |
| C16 | C15 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | C16 | doub | 1.40Å | 1.37Å | Aromatic |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C18 | C17 | sing | 1.43Å | 1.42Å | |
| C17 | C19 | sing | 1.40Å | 1.35Å | Aromatic |
| N3 | C18 | trip | 1.14Å | 1.15Å | |
| C19 | C20 | doub | 1.38Å | 1.36Å | Aromatic |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C19 | C17 | 116.3° | 120.0° |
| CL1 | C19 | C20 | 121.3° | 120.1° |
| N1 | C1 | H1 | 109.5° | 109.4° |
| N1 | C1 | H1A | 109.5° | 109.5° |
| N1 | C1 | H1B | 109.4° | 109.5° |
| C1 | N1 | C2 | 113.6° | 111.0° |
| C1 | N1 | C5 | 113.8° | 110.9° |
| H1 | C1 | H1A | 109.5° | 109.5° |
| H1 | C1 | H1B | 109.5° | 109.5° |
| H1A | C1 | H1B | 109.5° | 109.5° |
| C3 | C2 | N1 | 105.8° | 103.2° |
| C3 | C2 | H2 | 110.7° | 110.6° |
| C3 | C2 | H2A | 111.5° | 110.9° |
| C2 | C3 | C4 | 108.7° | 103.0° |
| C2 | C3 | H3 | 109.8° | 110.7° |
| C2 | C3 | H3A | 109.9° | 110.7° |
| N1 | C2 | H2 | 110.7° | 110.7° |
| N1 | C2 | H2A | 111.5° | 110.7° |
| C2 | N1 | C5 | 107.0° | 105.8° |
| H2 | C2 | H2A | 106.6° | 110.6° |
| C4 | C3 | H3 | 109.7° | 110.7° |
| C4 | C3 | H3A | 109.9° | 110.7° |
| C3 | C4 | N2 | 110.7° | 110.3° |
| C3 | C4 | C5 | 102.9° | 105.1° |
| C3 | C4 | H4 | 113.7° | 110.3° |
| H3 | C3 | H3A | 108.8° | 110.7° |
| N2 | C4 | C5 | 111.6° | 110.3° |
| N2 | C4 | H4 | 105.3° | 110.4° |
| C4 | N2 | C6 | 123.3° | 120.0° |
| C4 | N2 | C14 | 118.8° | 120.0° |
| C5 | C4 | H4 | 112.8° | 110.4° |
| C4 | C5 | N1 | 106.4° | 107.1° |
| C4 | C5 | H5 | 110.5° | 109.9° |
| C4 | C5 | H5A | 111.1° | 109.9° |
| N1 | C5 | H5 | 110.5° | 109.9° |
| N1 | C5 | H5A | 111.2° | 109.9° |
| H5 | C5 | H5A | 107.2° | 110.1° |
| C8 | C9 | C10 | 120.7° | 120.0° |
| C8 | C9 | H9 | 119.7° | 120.0° |
| C9 | C8 | C7 | 119.7° | 120.0° |
| C9 | C8 | H8 | 120.2° | 120.0° |
| C10 | C9 | H9 | 119.6° | 120.0° |
| C9 | C10 | C11 | 120.2° | 120.0° |
| C9 | C10 | H10 | 119.9° | 120.0° |
| C11 | C10 | H10 | 119.9° | 120.0° |
| C10 | C11 | C12 | 119.0° | 120.0° |
| C10 | C11 | H11 | 120.5° | 120.0° |
| C7 | C8 | H8 | 120.1° | 120.0° |
| C8 | C7 | C6 | 118.8° | 120.0° |
| C8 | C7 | C12 | 118.7° | 120.0° |
| C6 | C7 | C12 | 122.5° | 120.0° |
| C7 | C6 | N2 | 121.1° | 109.5° |
| C7 | C6 | H6 | 105.8° | 109.4° |
| C7 | C6 | H6A | 103.1° | 109.5° |
| C7 | C12 | C13 | 122.0° | 120.0° |
| C7 | C12 | C11 | 121.7° | 120.0° |
| N2 | C6 | H6 | 105.8° | 109.5° |
| N2 | C6 | H6A | 103.0° | 109.5° |
| C6 | N2 | C14 | 117.8° | 120.0° |
| H6 | C6 | H6A | 119.1° | 109.5° |
| C13 | C12 | C11 | 116.3° | 120.0° |
| C12 | C13 | F1 | 118.5° | 109.4° |
| C12 | C13 | F3 | 115.6° | 109.5° |
| C12 | C13 | F2 | 109.5° | 109.5° |
| C12 | C11 | H11 | 120.5° | 120.0° |
| F1 | C13 | F3 | 103.6° | 109.5° |
| F1 | C13 | F2 | 102.5° | 109.5° |
| F3 | C13 | F2 | 105.8° | 109.5° |
| C15 | C14 | C20 | 115.6° | 120.2° |
| C15 | C14 | N2 | 123.0° | 119.9° |
| C14 | C15 | C16 | 123.6° | 120.1° |
| C14 | C15 | H15 | 118.2° | 119.9° |
| C20 | C14 | N2 | 121.4° | 119.9° |
| C14 | C20 | C19 | 121.7° | 120.1° |
| C14 | C20 | H20 | 119.2° | 120.0° |
| C16 | C15 | H15 | 118.2° | 119.9° |
| C15 | C16 | C17 | 119.4° | 119.9° |
| C15 | C16 | H16 | 120.3° | 120.1° |
| C17 | C16 | H16 | 120.3° | 120.0° |
| C16 | C17 | C18 | 124.7° | 120.1° |
| C16 | C17 | C19 | 117.5° | 119.8° |
| C18 | C17 | C19 | 117.9° | 120.1° |
| C17 | C18 | N3 | 180.0° | 180.0° |
| C17 | C19 | C20 | 122.3° | 119.9° |
| C19 | C20 | H20 | 119.2° | 119.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C19 | C20 | C14 | 178.2° | 179.8° |
| CL1 | C19 | C17 | C16 | 179.3° | 180.0° |
| CL1 | C19 | C17 | C18 | 1.4° | 0.1° |
| CL1 | C19 | C17 | C20 | 178.2° | 179.7° |
| CL1 | C19 | C20 | H20 | 1.8° | 0.0° |
| N1 | C1 | H1 | H1A | 120.0° | 119.9° |
| N1 | C1 | H1 | H1B | 120.0° | 120.0° |
| N1 | C1 | H1A | H1B | 120.0° | 120.0° |
| C1 | N1 | C2 | C3 | 151.8° | 159.7° |
| C1 | N1 | C2 | C5 | 126.5° | 120.4° |
| C1 | N1 | C2 | H2 | 31.8° | 41.3° |
| C1 | N1 | C2 | H2A | 86.8° | 81.7° |
| C1 | N1 | C5 | C4 | 158.2° | 145.8° |
| C1 | N1 | C5 | H5 | 81.8° | 94.8° |
| C1 | N1 | C5 | H5A | 37.0° | 26.5° |
| H1 | C1 | H1A | H1B | 120.0° | 120.1° |
| H1 | C1 | N1 | C2 | 141.7° | 59.9° |
| H1 | C1 | N1 | C5 | 95.5° | 177.3° |
| H1A | C1 | N1 | C2 | 98.3° | 179.9° |
| H1A | C1 | N1 | C5 | 24.5° | 62.8° |
| H1B | C1 | N1 | C2 | 21.7° | 60.1° |
| H1B | C1 | N1 | C5 | 144.5° | 57.3° |
| C3 | C2 | N1 | H2 | 120.0° | 118.4° |
| C3 | C2 | N1 | H2A | 121.4° | 118.7° |
| C3 | C2 | H2 | H2A | 121.5° | 123.2° |
| C2 | C3 | C4 | H3 | 120.0° | 118.4° |
| C2 | C3 | C4 | H3A | 120.3° | 118.4° |
| C2 | C3 | H3 | H3A | 120.4° | 123.2° |
| C2 | C3 | C4 | N2 | 110.1° | 140.8° |
| C2 | C3 | C4 | C5 | 9.2° | 22.0° |
| C2 | C3 | C4 | H4 | 131.5° | 97.0° |
| C3 | C2 | N1 | C5 | 25.3° | 39.2° |
| N1 | C2 | H2 | H2A | 121.5° | 123.0° |
| N1 | C2 | C3 | C4 | 9.5° | 37.4° |
| N1 | C2 | C3 | H3 | 110.5° | 81.0° |
| N1 | C2 | C3 | H3A | 129.8° | 155.8° |
| C2 | N1 | C5 | C4 | 31.8° | 25.3° |
| C2 | N1 | C5 | H5 | 151.8° | 144.7° |
| C2 | N1 | C5 | H5A | 89.3° | 94.0° |
| H2 | C2 | C3 | C4 | 110.5° | 81.0° |
| H2 | C2 | C3 | H3 | 129.5° | 160.6° |
| H2 | C2 | C3 | H3A | 9.8° | 37.4° |
| H2 | C2 | N1 | C5 | 94.7° | 79.2° |
| H2A | C2 | C3 | C4 | 130.9° | 155.9° |
| H2A | C2 | C3 | H3 | 10.9° | 37.5° |
| H2A | C2 | C3 | H3A | 108.8° | 85.7° |
| H2A | C2 | N1 | C5 | 146.7° | 157.9° |
| C4 | C3 | H3 | H3A | 120.3° | 123.2° |
| C3 | C4 | N2 | C5 | 114.0° | 115.7° |
| C3 | C4 | N2 | H4 | 123.3° | 122.1° |
| C3 | C4 | C5 | H4 | 122.9° | 118.9° |
| C3 | C4 | C5 | N1 | 24.6° | 1.2° |
| C3 | C4 | C5 | H5 | 144.5° | 120.6° |
| C3 | C4 | C5 | H5A | 96.6° | 118.1° |
| C3 | C4 | N2 | C6 | 84.0° | 122.1° |
| C3 | C4 | N2 | C14 | 93.1° | 57.8° |
| H3 | C3 | C4 | N2 | 9.9° | 22.4° |
| H3 | C3 | C4 | C5 | 129.2° | 96.4° |
| H3 | C3 | C4 | H4 | 108.4° | 144.6° |
| H3A | C3 | C4 | N2 | 129.6° | 100.8° |
| H3A | C3 | C4 | C5 | 111.1° | 140.3° |
| H3A | C3 | C4 | H4 | 11.2° | 21.4° |
| N2 | C4 | C5 | H4 | 118.4° | 122.2° |
| N2 | C4 | C5 | N1 | 94.2° | 117.6° |
| N2 | C4 | C5 | H5 | 25.8° | 1.7° |
| N2 | C4 | C5 | H5A | 144.7° | 123.0° |
| C4 | N2 | C6 | C7 | 90.2° | 95.7° |
| C4 | N2 | C6 | C14 | 177.1° | 180.0° |
| C4 | N2 | C6 | H6 | 149.8° | 144.3° |
| C4 | N2 | C6 | H6A | 24.1° | 24.3° |
| C4 | N2 | C14 | C15 | 0.8° | 178.2° |
| C4 | N2 | C14 | C20 | 178.1° | 2.0° |
| C4 | C5 | N1 | H5 | 120.0° | 119.3° |
| C4 | C5 | N1 | H5A | 121.2° | 119.4° |
| C4 | C5 | H5 | H5A | 121.2° | 121.2° |
| C5 | C4 | N2 | C6 | 30.0° | 122.2° |
| C5 | C4 | N2 | C14 | 153.0° | 57.8° |
| H4 | C4 | C5 | N1 | 147.5° | 120.1° |
| H4 | C4 | C5 | H5 | 92.5° | 120.5° |
| H4 | C4 | C5 | H5A | 26.3° | 0.8° |
| H4 | C4 | N2 | C6 | 152.7° | 0.0° |
| H4 | C4 | N2 | C14 | 30.2° | 180.0° |
| N1 | C5 | H5 | H5A | 121.2° | 121.2° |
| C8 | C9 | C10 | H9 | 180.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.0° | 0.3° |
| C8 | C9 | C10 | H10 | 180.0° | 179.8° |
| C9 | C8 | C7 | H8 | 180.0° | 180.0° |
| C9 | C8 | C7 | C6 | 179.6° | 180.0° |
| C9 | C8 | C7 | C12 | 0.7° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C10 | C9 | C8 | C7 | 0.5° | 0.0° |
| C10 | C9 | C8 | H8 | 179.5° | 179.9° |
| C9 | C10 | C11 | C12 | 0.2° | 0.6° |
| C9 | C10 | C11 | H11 | 179.8° | 180.0° |
| H9 | C9 | C10 | C11 | 180.0° | 180.0° |
| H9 | C9 | C10 | H10 | 0.0° | 0.1° |
| H9 | C9 | C8 | C7 | 179.5° | 179.7° |
| H9 | C9 | C8 | H8 | 0.5° | 0.2° |
| C10 | C11 | C12 | C7 | 0.1° | 0.6° |
| C10 | C11 | C12 | C13 | 178.6° | 179.7° |
| C10 | C11 | C12 | H11 | 180.0° | 179.4° |
| H10 | C10 | C11 | C12 | 179.8° | 179.5° |
| H10 | C10 | C11 | H11 | 0.2° | 0.1° |
| C8 | C7 | C6 | C12 | 178.8° | 180.0° |
| C8 | C7 | C6 | N2 | 14.5° | 1.6° |
| C8 | C7 | C6 | H6 | 105.5° | 118.4° |
| C8 | C7 | C6 | H6A | 128.7° | 121.6° |
| C8 | C7 | C12 | C13 | 178.1° | 180.0° |
| C8 | C7 | C12 | C11 | 0.6° | 0.3° |
| H8 | C8 | C7 | C6 | 0.4° | 0.0° |
| H8 | C8 | C7 | C12 | 179.3° | 180.0° |
| C7 | C6 | N2 | H6 | 120.0° | 120.0° |
| C7 | C6 | N2 | H6A | 114.3° | 120.0° |
| C7 | C6 | H6 | H6A | 115.3° | 120.0° |
| C6 | C7 | C12 | C13 | 0.7° | 0.1° |
| C6 | C7 | C12 | C11 | 179.3° | 179.7° |
| C7 | C6 | N2 | C14 | 92.8° | 84.3° |
| C12 | C7 | C6 | N2 | 164.3° | 178.4° |
| C12 | C7 | C6 | H6 | 75.7° | 61.6° |
| C12 | C7 | C6 | H6A | 50.1° | 58.3° |
| C7 | C12 | C13 | C11 | 178.7° | 179.7° |
| C7 | C12 | C13 | F1 | 59.6° | 63.4° |
| C7 | C12 | C13 | F3 | 64.1° | 176.6° |
| C7 | C12 | C13 | F2 | 176.5° | 56.6° |
| C7 | C12 | C11 | H11 | 179.9° | 180.0° |
| N2 | C6 | H6 | H6A | 115.2° | 120.0° |
| C6 | N2 | C14 | C15 | 176.5° | 1.8° |
| C6 | N2 | C14 | C20 | 4.7° | 178.0° |
| H6 | C6 | N2 | C14 | 27.2° | 35.7° |
| H6A | C6 | N2 | C14 | 153.0° | 155.7° |
| C12 | C13 | F1 | F3 | 129.5° | 120.0° |
| C12 | C13 | F1 | F2 | 120.6° | 120.0° |
| C12 | C13 | F3 | F2 | 121.4° | 120.0° |
| C13 | C12 | C11 | H11 | 1.4° | 0.3° |
| C11 | C12 | C13 | F1 | 121.7° | 116.9° |
| C11 | C12 | C13 | F3 | 114.6° | 3.1° |
| C11 | C12 | C13 | F2 | 4.7° | 123.1° |
| F1 | C13 | F3 | F2 | 107.4° | 120.0° |
| C15 | C14 | C20 | N2 | 178.9° | 179.8° |
| C14 | C15 | C16 | H15 | 180.0° | 179.9° |
| C14 | C15 | C16 | C17 | 1.0° | 0.0° |
| C14 | C15 | C16 | H16 | 179.0° | 180.0° |
| C15 | C14 | C20 | C19 | 0.4° | 0.5° |
| C15 | C14 | C20 | H20 | 179.6° | 179.7° |
| C20 | C14 | C15 | C16 | 0.0° | 0.2° |
| C20 | C14 | C15 | H15 | 179.9° | 179.7° |
| C14 | C20 | C19 | C17 | 0.2° | 0.5° |
| C14 | C20 | C19 | H20 | 180.0° | 179.8° |
| N2 | C14 | C15 | C16 | 178.9° | 180.0° |
| N2 | C14 | C15 | H15 | 1.1° | 0.0° |
| N2 | C14 | C20 | C19 | 179.3° | 179.8° |
| N2 | C14 | C20 | H20 | 0.6° | 0.0° |
| C15 | C16 | C17 | H16 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 179.3° | 180.0° |
| C15 | C16 | C17 | C19 | 1.5° | 0.0° |
| H15 | C15 | C16 | C17 | 179.0° | 180.0° |
| H15 | C15 | C16 | H16 | 1.0° | 0.0° |
| C16 | C17 | C18 | C19 | 179.3° | 179.9° |
| C16 | C17 | C18 | N3 | 14.0° | 130.1° |
| C16 | C17 | C19 | C20 | 1.1° | 0.3° |
| H16 | C16 | C17 | C18 | 0.7° | 0.0° |
| H16 | C16 | C17 | C19 | 178.6° | 180.0° |
| C18 | C17 | C19 | C20 | 179.6° | 179.8° |
| C19 | C17 | C18 | N3 | 165.2° | 49.9° |
| C17 | C19 | C20 | H20 | 179.9° | 179.7° |
