G3K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C11 | sing | 1.53Å | 1.52Å | |
| O1 | C1 | doub | 1.22Å | 1.24Å | |
| C12 | C11 | sing | 1.53Å | 1.52Å | |
| C19 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C19 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
| O5 | C11 | sing | 1.43Å | 1.45Å | |
| O5 | C14 | sing | 1.36Å | 1.38Å | |
| C11 | C10 | sing | 1.51Å | 1.51Å | |
| C18 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C1 | N3 | sing | 1.35Å | 1.38Å | |
| C1 | C2 | sing | 1.47Å | 1.39Å | |
| O2 | C2 | sing | 1.36Å | 1.34Å | |
| N3 | C5 | sing | 1.35Å | 1.37Å | |
| C2 | C3 | doub | 1.39Å | 1.36Å | |
| C10 | O6 | doub | 1.21Å | 1.23Å | |
| C10 | N2 | sing | 1.35Å | 1.34Å | |
| C17 | CL1 | sing | 1.74Å | 1.74Å | |
| C17 | C16 | doub | 1.38Å | 1.38Å | Aromatic |
| C9 | N2 | sing | 1.47Å | 1.47Å | |
| C9 | C8 | sing | 1.55Å | 1.51Å | |
| C15 | C16 | sing | 1.38Å | 1.38Å | Aromatic |
| N2 | C6 | sing | 1.47Å | 1.47Å | |
| C5 | N1 | doub | 1.30Å | 1.33Å | |
| C5 | C6 | sing | 1.51Å | 1.51Å | |
| C3 | N1 | sing | 1.35Å | 1.34Å | |
| C3 | C4 | sing | 1.48Å | 1.52Å | |
| C8 | C7 | sing | 1.55Å | 1.52Å | |
| O4 | C4 | doub | 1.21Å | 1.25Å | |
| C6 | C7 | sing | 1.54Å | 1.54Å | |
| C4 | O3 | sing | 1.35Å | 1.24Å | |
| C12 | H1 | sing | 1.09Å | 1.10Å | |
| C12 | H2 | sing | 1.09Å | 1.10Å | |
| C12 | H3 | sing | 1.09Å | 1.10Å | |
| C13 | H4 | sing | 1.09Å | 1.10Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C16 | H8 | sing | 1.08Å | 1.08Å | |
| C18 | H9 | sing | 1.08Å | 1.08Å | |
| C19 | H10 | sing | 1.08Å | 1.08Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | H12 | sing | 1.09Å | 1.10Å | |
| C7 | H13 | sing | 1.09Å | 1.10Å | |
| C8 | H14 | sing | 1.09Å | 1.10Å | |
| C8 | H15 | sing | 1.09Å | 1.10Å | |
| C9 | H16 | sing | 1.09Å | 1.10Å | |
| C9 | H17 | sing | 1.09Å | 1.10Å | |
| N3 | H18 | sing | 0.97Å | 1.00Å | |
| O2 | H19 | sing | 0.97Å | 0.95Å | |
| O3 | H20 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C13 | C11 | C12 | 109.8° | 109.5° |
| C13 | C11 | O5 | 105.0° | 109.5° |
| C13 | C11 | C10 | 110.0° | 109.5° |
| C11 | C13 | H4 | 109.5° | 109.5° |
| C11 | C13 | H5 | 109.4° | 109.5° |
| C11 | C13 | H6 | 109.4° | 109.5° |
| O1 | C1 | N3 | 119.7° | 121.1° |
| O1 | C1 | C2 | 123.7° | 121.0° |
| C12 | C11 | O5 | 108.8° | 109.5° |
| C12 | C11 | C10 | 107.3° | 109.4° |
| C11 | C12 | H1 | 109.5° | 109.5° |
| C11 | C12 | H2 | 109.5° | 109.5° |
| C11 | C12 | H3 | 109.5° | 109.5° |
| C18 | C19 | C14 | 120.3° | 120.0° |
| C19 | C18 | C17 | 119.4° | 120.0° |
| C19 | C18 | H9 | 120.3° | 120.0° |
| C18 | C19 | H10 | 119.8° | 120.0° |
| C19 | C14 | O5 | 115.7° | 120.1° |
| C19 | C14 | C15 | 119.5° | 119.9° |
| C14 | C19 | H10 | 119.9° | 120.0° |
| C11 | O5 | C14 | 120.3° | 117.0° |
| O5 | C11 | C10 | 115.8° | 109.4° |
| O5 | C14 | C15 | 124.8° | 120.0° |
| C11 | C10 | O6 | 119.1° | 120.0° |
| C11 | C10 | N2 | 120.8° | 120.0° |
| C18 | C17 | CL1 | 119.3° | 120.0° |
| C18 | C17 | C16 | 121.2° | 120.1° |
| C17 | C18 | H9 | 120.3° | 120.0° |
| C14 | C15 | C16 | 120.0° | 120.0° |
| C14 | C15 | H7 | 120.0° | 120.0° |
| N3 | C1 | C2 | 116.5° | 117.9° |
| C1 | N3 | C5 | 121.5° | 120.1° |
| C1 | N3 | H18 | 119.3° | 119.9° |
| C1 | C2 | O2 | 116.3° | 121.1° |
| C1 | C2 | C3 | 119.9° | 117.7° |
| O2 | C2 | C3 | 123.8° | 121.1° |
| C2 | O2 | H19 | 109.5° | 114.0° |
| N3 | C5 | N1 | 120.6° | 122.6° |
| N3 | C5 | C6 | 121.9° | 118.7° |
| C5 | N3 | H18 | 119.3° | 119.9° |
| C2 | C3 | N1 | 122.1° | 119.4° |
| C2 | C3 | C4 | 121.1° | 120.3° |
| O6 | C10 | N2 | 120.1° | 120.0° |
| C10 | N2 | C9 | 130.0° | 125.6° |
| C10 | N2 | C6 | 118.2° | 125.7° |
| CL1 | C17 | C16 | 119.6° | 119.9° |
| C17 | C16 | C15 | 119.5° | 120.0° |
| C17 | C16 | H8 | 120.3° | 120.0° |
| N2 | C9 | C8 | 102.6° | 104.8° |
| C9 | N2 | C6 | 111.8° | 108.7° |
| N2 | C9 | H16 | 111.1° | 110.4° |
| N2 | C9 | H17 | 111.2° | 110.3° |
| C9 | C8 | C7 | 101.7° | 101.6° |
| C9 | C8 | H14 | 111.4° | 111.0° |
| C9 | C8 | H15 | 111.4° | 111.1° |
| C8 | C9 | H16 | 111.2° | 110.4° |
| C8 | C9 | H17 | 111.1° | 110.4° |
| C16 | C15 | H7 | 120.0° | 120.1° |
| C15 | C16 | H8 | 120.2° | 120.0° |
| N2 | C6 | C5 | 111.1° | 109.9° |
| N2 | C6 | C7 | 101.6° | 107.3° |
| N2 | C6 | H11 | 109.8° | 110.1° |
| N1 | C5 | C6 | 117.5° | 118.7° |
| C5 | N1 | C3 | 119.3° | 122.2° |
| C5 | C6 | C7 | 115.9° | 109.8° |
| C5 | C6 | H11 | 109.2° | 109.8° |
| N1 | C3 | C4 | 116.7° | 120.3° |
| C3 | C4 | O4 | 117.6° | 120.0° |
| C3 | C4 | O3 | 117.1° | 120.0° |
| C8 | C7 | C6 | 102.3° | 102.9° |
| C8 | C7 | H12 | 111.2° | 110.7° |
| C8 | C7 | H13 | 111.2° | 110.8° |
| C7 | C8 | H14 | 111.4° | 111.0° |
| C7 | C8 | H15 | 111.3° | 110.9° |
| O4 | C4 | O3 | 125.3° | 120.0° |
| C7 | C6 | H11 | 108.9° | 109.9° |
| C6 | C7 | H12 | 111.3° | 110.8° |
| C6 | C7 | H13 | 111.3° | 110.7° |
| C4 | O3 | H20 | 109.5° | 117.0° |
| H1 | C12 | H2 | 109.5° | 109.4° |
| H1 | C12 | H3 | 109.4° | 109.4° |
| H2 | C12 | H3 | 109.5° | 109.5° |
| H4 | C13 | H5 | 109.5° | 109.4° |
| H4 | C13 | H6 | 109.4° | 109.5° |
| H5 | C13 | H6 | 109.5° | 109.5° |
| H12 | C7 | H13 | 109.4° | 110.7° |
| H14 | C8 | H15 | 109.5° | 110.9° |
| H16 | C9 | H17 | 109.5° | 110.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C13 | C11 | C12 | O5 | 114.4° | 120.1° |
| C13 | C11 | C12 | C10 | 119.6° | 120.0° |
| C13 | C11 | O5 | C10 | 121.6° | 120.0° |
| C13 | C11 | O5 | C14 | 169.5° | 177.8° |
| C13 | C11 | C10 | O6 | 112.9° | 124.4° |
| C13 | C11 | C10 | N2 | 66.9° | 55.5° |
| C13 | C11 | C12 | H1 | 180.0° | 77.8° |
| C13 | C11 | C12 | H2 | 60.0° | 42.2° |
| C13 | C11 | C12 | H3 | 60.0° | 162.2° |
| C11 | C13 | H4 | H5 | 120.0° | 120.0° |
| C11 | C13 | H4 | H6 | 120.0° | 120.1° |
| C11 | C13 | H5 | H6 | 120.0° | 120.1° |
| O1 | C1 | N3 | C2 | 179.9° | 179.8° |
| O1 | C1 | C2 | O2 | 0.2° | 0.3° |
| O1 | C1 | N3 | C5 | 179.8° | 179.7° |
| O1 | C1 | C2 | C3 | 179.9° | 179.7° |
| O1 | C1 | N3 | H18 | 0.2° | 0.3° |
| C12 | C11 | O5 | C10 | 120.9° | 119.9° |
| C12 | C11 | O5 | C14 | 52.0° | 57.8° |
| C12 | C11 | C10 | O6 | 6.5° | 115.6° |
| C12 | C11 | C10 | N2 | 173.7° | 64.5° |
| C11 | C12 | H1 | H2 | 120.0° | 120.0° |
| C11 | C12 | H1 | H3 | 120.0° | 120.1° |
| C11 | C12 | H2 | H3 | 120.0° | 120.1° |
| C12 | C11 | C13 | H4 | 180.0° | 172.0° |
| C12 | C11 | C13 | H5 | 60.0° | 68.0° |
| C12 | C11 | C13 | H6 | 60.0° | 52.0° |
| C18 | C19 | C14 | H10 | 180.0° | 180.0° |
| C18 | C19 | C14 | O5 | 179.8° | 179.7° |
| C19 | C18 | C17 | H9 | 180.0° | 180.0° |
| C18 | C19 | C14 | C15 | 0.3° | 0.0° |
| C19 | C18 | C17 | CL1 | 180.0° | 180.0° |
| C19 | C18 | C17 | C16 | 0.1° | 0.0° |
| C19 | C14 | O5 | C11 | 134.4° | 6.1° |
| C19 | C14 | O5 | C15 | 179.5° | 179.7° |
| C14 | C19 | C18 | C17 | 0.1° | 0.1° |
| C19 | C14 | C15 | C16 | 0.5° | 0.0° |
| C19 | C14 | C15 | H7 | 179.5° | 180.0° |
| C14 | C19 | C18 | H9 | 180.0° | 180.0° |
| C11 | O5 | C14 | C15 | 45.1° | 174.2° |
| O5 | C11 | C10 | O6 | 128.3° | 4.3° |
| O5 | C11 | C10 | N2 | 51.9° | 175.5° |
| O5 | C11 | C12 | H1 | 65.6° | 162.1° |
| O5 | C11 | C12 | H2 | 54.4° | 77.9° |
| O5 | C11 | C12 | H3 | 174.4° | 42.1° |
| O5 | C11 | C13 | H4 | 63.1° | 68.0° |
| O5 | C11 | C13 | H5 | 176.9° | 52.0° |
| O5 | C11 | C13 | H6 | 56.9° | 172.0° |
| C14 | O5 | C11 | C10 | 68.9° | 62.2° |
| O5 | C14 | C15 | C16 | 179.9° | 179.7° |
| O5 | C14 | C15 | H7 | 0.0° | 0.3° |
| O5 | C14 | C19 | H10 | 0.2° | 0.3° |
| C11 | C10 | O6 | N2 | 179.8° | 179.8° |
| C11 | C10 | N2 | C9 | 20.9° | 5.3° |
| C11 | C10 | N2 | C6 | 157.5° | 174.6° |
| C10 | C11 | C12 | H1 | 60.4° | 42.2° |
| C10 | C11 | C12 | H2 | 179.5° | 162.2° |
| C10 | C11 | C12 | H3 | 59.5° | 77.8° |
| C10 | C11 | C13 | H4 | 62.1° | 52.0° |
| C10 | C11 | C13 | H5 | 57.9° | 172.0° |
| C10 | C11 | C13 | H6 | 177.9° | 68.0° |
| C18 | C17 | CL1 | C16 | 180.0° | 180.0° |
| C18 | C17 | C16 | C15 | 0.1° | 0.0° |
| C18 | C17 | C16 | H8 | 179.9° | 180.0° |
| C17 | C18 | C19 | H10 | 179.9° | 180.0° |
| C14 | C15 | C16 | C17 | 0.3° | 0.0° |
| C14 | C15 | C16 | H7 | 180.0° | 180.0° |
| C14 | C15 | C16 | H8 | 179.7° | 180.0° |
| C15 | C14 | C19 | H10 | 179.7° | 180.0° |
| N3 | C1 | C2 | O2 | 179.9° | 180.0° |
| C1 | N3 | C5 | H18 | 180.0° | 180.0° |
| N3 | C1 | C2 | C3 | 0.2° | 0.1° |
| C1 | N3 | C5 | N1 | 0.2° | 0.0° |
| C1 | N3 | C5 | C6 | 179.7° | 180.0° |
| C1 | C2 | O2 | C3 | 179.8° | 179.9° |
| C2 | C1 | N3 | C5 | 0.1° | 0.0° |
| C1 | C2 | C3 | N1 | 0.4° | 0.1° |
| C1 | C2 | C3 | C4 | 179.9° | 180.0° |
| C2 | C1 | N3 | H18 | 179.9° | 180.0° |
| C1 | C2 | O2 | H19 | 177.8° | 0.0° |
| O2 | C2 | C3 | N1 | 179.8° | 180.0° |
| O2 | C2 | C3 | C4 | 0.3° | 0.0° |
| N3 | C5 | C6 | N2 | 40.9° | 174.3° |
| N3 | C5 | N1 | C6 | 179.6° | 180.0° |
| N3 | C5 | N1 | C3 | 0.0° | 0.1° |
| N3 | C5 | C6 | C7 | 74.4° | 56.4° |
| N3 | C5 | C6 | H11 | 162.2° | 64.6° |
| C2 | C3 | N1 | C5 | 0.3° | 0.0° |
| C2 | C3 | N1 | C4 | 179.6° | 180.0° |
| C2 | C3 | C4 | O4 | 5.1° | 0.0° |
| C2 | C3 | C4 | O3 | 175.2° | 179.9° |
| C3 | C2 | O2 | H19 | 2.5° | 180.0° |
| O6 | C10 | N2 | C9 | 159.3° | 174.5° |
| O6 | C10 | N2 | C6 | 22.3° | 5.6° |
| C10 | N2 | C9 | C6 | 178.5° | 179.9° |
| C10 | N2 | C9 | C8 | 162.7° | 155.8° |
| C10 | N2 | C6 | C5 | 66.5° | 61.7° |
| C10 | N2 | C6 | C7 | 169.6° | 178.9° |
| C10 | N2 | C6 | H11 | 54.4° | 59.4° |
| C10 | N2 | C9 | H16 | 43.7° | 36.9° |
| C10 | N2 | C9 | H17 | 78.5° | 85.3° |
| CL1 | C17 | C16 | C15 | 179.9° | 180.0° |
| CL1 | C17 | C16 | H8 | 0.1° | 0.0° |
| CL1 | C17 | C18 | H9 | 0.1° | 0.0° |
| C17 | C16 | C15 | H8 | 180.0° | 180.0° |
| C17 | C16 | C15 | H7 | 179.6° | 180.0° |
| C16 | C17 | C18 | H9 | 179.9° | 180.0° |
| N2 | C9 | C8 | H16 | 118.9° | 118.9° |
| N2 | C9 | C8 | H17 | 118.9° | 118.8° |
| C9 | N2 | C6 | C5 | 112.2° | 118.4° |
| N2 | C9 | C8 | C7 | 37.0° | 37.0° |
| C9 | N2 | C6 | C7 | 11.8° | 1.0° |
| C9 | N2 | C6 | H11 | 126.9° | 120.5° |
| N2 | C9 | C8 | H14 | 81.8° | 81.1° |
| N2 | C9 | C8 | H15 | 155.7° | 155.0° |
| N2 | C9 | H16 | H17 | 123.2° | 122.2° |
| C8 | C9 | N2 | C6 | 15.8° | 24.1° |
| C9 | C8 | C7 | H14 | 118.7° | 118.1° |
| C9 | C8 | C7 | H15 | 118.8° | 118.1° |
| C9 | C8 | C7 | C6 | 44.9° | 35.5° |
| C9 | C8 | C7 | H12 | 163.7° | 153.9° |
| C9 | C8 | C7 | H13 | 74.0° | 82.9° |
| C9 | C8 | H14 | H15 | 123.6° | 124.0° |
| C8 | C9 | H16 | H17 | 123.2° | 122.3° |
| N2 | C6 | C5 | N1 | 138.6° | 5.8° |
| N2 | C6 | C5 | C7 | 115.3° | 117.8° |
| N2 | C6 | C5 | H11 | 121.3° | 121.2° |
| N2 | C6 | C7 | C8 | 34.5° | 22.2° |
| N2 | C6 | C7 | H11 | 115.8° | 119.7° |
| N2 | C6 | C7 | H12 | 153.4° | 140.6° |
| N2 | C6 | C7 | H13 | 84.3° | 96.3° |
| C6 | N2 | C9 | H16 | 134.7° | 143.0° |
| C6 | N2 | C9 | H17 | 103.1° | 94.8° |
| C5 | N1 | C3 | C4 | 179.9° | 180.0° |
| N1 | C5 | C6 | C7 | 106.0° | 123.6° |
| N1 | C5 | C6 | H11 | 17.4° | 115.4° |
| N1 | C5 | N3 | H18 | 179.8° | 180.0° |
| C6 | C5 | N1 | C3 | 179.5° | 180.0° |
| C5 | C6 | C7 | C8 | 86.1° | 141.6° |
| C5 | C6 | C7 | H11 | 123.6° | 120.9° |
| C5 | C6 | C7 | H12 | 32.8° | 100.0° |
| C5 | C6 | C7 | H13 | 155.1° | 23.2° |
| C6 | C5 | N3 | H18 | 0.2° | 0.0° |
| N1 | C3 | C4 | O4 | 174.5° | 180.0° |
| N1 | C3 | C4 | O3 | 5.3° | 0.1° |
| C3 | C4 | O4 | O3 | 179.7° | 179.9° |
| C3 | C4 | O3 | H20 | 179.7° | 180.0° |
| C8 | C7 | C6 | H12 | 118.9° | 118.3° |
| C8 | C7 | C6 | H13 | 118.8° | 118.5° |
| C8 | C7 | C6 | H11 | 150.3° | 97.4° |
| C8 | C7 | H12 | H13 | 123.3° | 123.3° |
| C7 | C8 | H14 | H15 | 123.6° | 123.8° |
| C7 | C8 | C9 | H16 | 155.9° | 155.8° |
| C7 | C8 | C9 | H17 | 81.9° | 81.8° |
| O4 | C4 | O3 | H20 | 0.0° | 0.1° |
| C6 | C7 | H12 | H13 | 123.4° | 123.2° |
| C6 | C7 | C8 | H14 | 73.9° | 82.6° |
| C6 | C7 | C8 | H15 | 163.6° | 153.6° |
| H1 | C12 | H2 | H3 | 120.0° | 119.9° |
| H4 | C13 | H5 | H6 | 120.0° | 119.9° |
| H7 | C15 | C16 | H8 | 0.4° | 0.0° |
| H9 | C18 | C19 | H10 | 0.0° | 0.0° |
| H11 | C6 | C7 | H12 | 90.8° | 20.9° |
| H11 | C6 | C7 | H13 | 31.5° | 144.1° |
| H12 | C7 | C8 | H14 | 45.0° | 35.8° |
| H12 | C7 | C8 | H15 | 77.5° | 88.0° |
| H13 | C7 | C8 | H14 | 167.3° | 159.0° |
| H13 | C7 | C8 | H15 | 44.8° | 35.2° |
| H14 | C8 | C9 | H16 | 37.1° | 37.8° |
| H14 | C8 | C9 | H17 | 159.3° | 160.1° |
| H15 | C8 | C9 | H16 | 85.4° | 86.1° |
| H15 | C8 | C9 | H17 | 36.8° | 36.2° |
