G8K
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C13 | C14 | doub | 1.38Å | 1.38Å | Aromatic |
| C13 | C12 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | C11 | doub | 1.39Å | 1.40Å | Aromatic |
| C15 | N2 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | doub | 1.41Å | 1.41Å | Aromatic |
| N2 | C18 | sing | 1.37Å | 1.37Å | Aromatic |
| C11 | C16 | sing | 1.41Å | 1.41Å | Aromatic |
| C11 | C10 | sing | 1.48Å | 1.47Å | |
| C16 | C17 | sing | 1.46Å | 1.43Å | Aromatic |
| C18 | C17 | doub | 1.34Å | 1.36Å | Aromatic |
| N1 | C10 | sing | 1.37Å | 1.36Å | Aromatic |
| N1 | C9 | sing | 1.35Å | 1.35Å | Aromatic |
| C10 | N3 | doub | 1.31Å | 1.32Å | Aromatic |
| C9 | C8 | doub | 1.37Å | 1.37Å | Aromatic |
| N3 | C8 | sing | 1.35Å | 1.35Å | Aromatic |
| C21 | O4 | sing | 1.43Å | 1.42Å | |
| C8 | C7 | sing | 1.47Å | 1.47Å | |
| O4 | C20 | sing | 1.36Å | 1.37Å | |
| C19 | C20 | doub | 1.38Å | 1.37Å | Aromatic |
| C19 | C6 | sing | 1.40Å | 1.39Å | Aromatic |
| C7 | C6 | sing | 1.48Å | 1.49Å | |
| C7 | O3 | doub | 1.22Å | 1.23Å | |
| C20 | C2 | sing | 1.39Å | 1.40Å | Aromatic |
| C6 | C5 | doub | 1.40Å | 1.39Å | Aromatic |
| C2 | O1 | sing | 1.36Å | 1.38Å | |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C1 | O1 | sing | 1.43Å | 1.43Å | |
| C3 | O2 | sing | 1.36Å | 1.37Å | |
| O2 | C4 | sing | 1.43Å | 1.42Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C1 | H3 | sing | 1.09Å | 1.10Å | |
| C12 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C14 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.08Å | 1.08Å | |
| C18 | H8 | sing | 1.08Å | 1.08Å | |
| C19 | H9 | sing | 1.08Å | 1.08Å | |
| C21 | H10 | sing | 1.09Å | 1.10Å | |
| C21 | H11 | sing | 1.09Å | 1.10Å | |
| C21 | H12 | sing | 1.09Å | 1.10Å | |
| C4 | H13 | sing | 1.09Å | 1.10Å | |
| C4 | H14 | sing | 1.09Å | 1.10Å | |
| C4 | H15 | sing | 1.09Å | 1.10Å | |
| C5 | H16 | sing | 1.08Å | 1.08Å | |
| C9 | H17 | sing | 1.08Å | 1.08Å | |
| N1 | H18 | sing | 0.97Å | 1.00Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C14 | C13 | C12 | 121.8° | 120.9° |
| C13 | C14 | C15 | 117.7° | 120.2° |
| C14 | C13 | H5 | 119.1° | 119.5° |
| C13 | C14 | H6 | 121.2° | 119.9° |
| C13 | C12 | C11 | 120.7° | 120.2° |
| C13 | C12 | H4 | 119.6° | 119.9° |
| C12 | C13 | H5 | 119.1° | 119.5° |
| C14 | C15 | N2 | 130.5° | 133.4° |
| C14 | C15 | C16 | 122.0° | 119.5° |
| C15 | C14 | H6 | 121.1° | 119.8° |
| C12 | C11 | C16 | 118.5° | 119.3° |
| C12 | C11 | C10 | 119.8° | 120.3° |
| C11 | C12 | H4 | 119.7° | 119.9° |
| N2 | C15 | C16 | 107.4° | 107.1° |
| C15 | N2 | C18 | 108.8° | 109.8° |
| C15 | N2 | H19 | 125.6° | 125.1° |
| C15 | C16 | C11 | 119.3° | 119.9° |
| C15 | C16 | C17 | 107.0° | 106.2° |
| N2 | C18 | C17 | 110.1° | 109.9° |
| N2 | C18 | H8 | 125.0° | 125.1° |
| C18 | N2 | H19 | 125.6° | 125.1° |
| C16 | C11 | C10 | 121.7° | 120.4° |
| C11 | C16 | C17 | 133.8° | 134.0° |
| C11 | C10 | N1 | 126.8° | 125.6° |
| C11 | C10 | N3 | 123.1° | 125.7° |
| C16 | C17 | C18 | 106.7° | 107.0° |
| C16 | C17 | H7 | 126.6° | 126.6° |
| C18 | C17 | H7 | 126.7° | 126.5° |
| C17 | C18 | H8 | 125.0° | 125.1° |
| C10 | N1 | C9 | 107.4° | 107.5° |
| N1 | C10 | N3 | 110.1° | 108.7° |
| C10 | N1 | H18 | 126.3° | 126.3° |
| N1 | C9 | C8 | 106.8° | 107.1° |
| N1 | C9 | H17 | 126.6° | 126.5° |
| C9 | N1 | H18 | 126.3° | 126.2° |
| C10 | N3 | C8 | 106.7° | 108.9° |
| C9 | C8 | N3 | 108.9° | 107.9° |
| C9 | C8 | C7 | 130.4° | 126.1° |
| C8 | C9 | H17 | 126.6° | 126.5° |
| N3 | C8 | C7 | 120.6° | 126.1° |
| C21 | O4 | C20 | 117.4° | 117.0° |
| O4 | C21 | H10 | 109.5° | 109.5° |
| O4 | C21 | H11 | 109.5° | 109.5° |
| O4 | C21 | H12 | 109.5° | 109.5° |
| C8 | C7 | C6 | 120.4° | 120.0° |
| C8 | C7 | O3 | 119.0° | 120.0° |
| O4 | C20 | C19 | 124.3° | 120.0° |
| O4 | C20 | C2 | 115.8° | 119.9° |
| C20 | C19 | C6 | 120.8° | 119.9° |
| C19 | C20 | C2 | 119.9° | 120.1° |
| C20 | C19 | H9 | 119.6° | 120.0° |
| C19 | C6 | C7 | 120.7° | 120.0° |
| C19 | C6 | C5 | 119.4° | 119.9° |
| C6 | C19 | H9 | 119.6° | 120.1° |
| C6 | C7 | O3 | 120.6° | 120.0° |
| C7 | C6 | C5 | 119.9° | 120.1° |
| C20 | C2 | O1 | 121.0° | 120.0° |
| C20 | C2 | C3 | 119.2° | 120.1° |
| C6 | C5 | C3 | 120.5° | 120.0° |
| C6 | C5 | H16 | 119.8° | 120.0° |
| O1 | C2 | C3 | 119.8° | 119.9° |
| C2 | O1 | C1 | 115.3° | 117.0° |
| C2 | C3 | C5 | 120.3° | 120.1° |
| C2 | C3 | O2 | 115.4° | 119.9° |
| C5 | C3 | O2 | 124.3° | 120.0° |
| C3 | C5 | H16 | 119.8° | 120.0° |
| O1 | C1 | H1 | 109.5° | 109.4° |
| O1 | C1 | H2 | 109.5° | 109.5° |
| O1 | C1 | H3 | 109.5° | 109.4° |
| C3 | O2 | C4 | 116.9° | 117.0° |
| O2 | C4 | H13 | 109.5° | 109.5° |
| O2 | C4 | H14 | 109.4° | 109.5° |
| O2 | C4 | H15 | 109.4° | 109.5° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| H1 | C1 | H3 | 109.5° | 109.5° |
| H2 | C1 | H3 | 109.4° | 109.5° |
| H10 | C21 | H11 | 109.5° | 109.5° |
| H10 | C21 | H12 | 109.5° | 109.5° |
| H11 | C21 | H12 | 109.5° | 109.4° |
| H13 | C4 | H14 | 109.5° | 109.4° |
| H13 | C4 | H15 | 109.4° | 109.5° |
| H14 | C4 | H15 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C14 | C13 | C12 | H5 | 180.0° | 179.9° |
| C13 | C14 | C15 | H6 | 180.0° | 179.9° |
| C14 | C13 | C12 | C11 | 0.5° | 0.1° |
| C13 | C14 | C15 | N2 | 179.9° | 180.0° |
| C13 | C14 | C15 | C16 | 0.0° | 0.1° |
| C14 | C13 | C12 | H4 | 179.4° | 179.9° |
| C12 | C13 | C14 | C15 | 0.2° | 0.1° |
| C13 | C12 | C11 | H4 | 180.0° | 180.0° |
| C13 | C12 | C11 | C16 | 0.7° | 0.0° |
| C13 | C12 | C11 | C10 | 179.9° | 179.7° |
| C12 | C13 | C14 | H6 | 179.8° | 180.0° |
| C14 | C15 | N2 | C16 | 179.9° | 179.9° |
| C14 | C15 | N2 | C18 | 180.0° | 179.9° |
| C14 | C15 | C16 | C11 | 0.2° | 0.0° |
| C14 | C15 | C16 | C17 | 180.0° | 179.8° |
| C15 | C14 | C13 | H5 | 179.8° | 180.0° |
| C14 | C15 | N2 | H19 | 0.0° | 0.0° |
| C12 | C11 | C16 | C15 | 0.5° | 0.0° |
| C12 | C11 | C16 | C10 | 179.2° | 179.7° |
| C12 | C11 | C16 | C17 | 179.7° | 179.7° |
| C12 | C11 | C10 | N1 | 13.6° | 4.9° |
| C12 | C11 | C10 | N3 | 165.5° | 174.9° |
| C11 | C12 | C13 | H5 | 179.5° | 180.0° |
| C15 | N2 | C18 | H19 | 180.0° | 179.9° |
| N2 | C15 | C16 | C11 | 179.9° | 180.0° |
| N2 | C15 | C16 | C17 | 0.0° | 0.2° |
| C15 | N2 | C18 | C17 | 0.0° | 0.1° |
| N2 | C15 | C14 | H6 | 0.1° | 0.1° |
| C15 | N2 | C18 | H8 | 180.0° | 179.9° |
| C16 | C15 | N2 | C18 | 0.0° | 0.1° |
| C15 | C16 | C11 | C17 | 179.8° | 179.7° |
| C15 | C16 | C11 | C10 | 179.7° | 179.7° |
| C15 | C16 | C17 | C18 | 0.0° | 0.3° |
| C16 | C15 | C14 | H6 | 180.0° | 180.0° |
| C15 | C16 | C17 | H7 | 180.0° | 179.8° |
| C16 | C15 | N2 | H19 | 180.0° | 180.0° |
| N2 | C18 | C17 | C16 | 0.0° | 0.2° |
| N2 | C18 | C17 | H8 | 180.0° | 179.8° |
| N2 | C18 | C17 | H7 | 180.0° | 179.8° |
| C11 | C16 | C17 | C18 | 179.9° | 180.0° |
| C16 | C11 | C10 | N1 | 165.6° | 174.8° |
| C16 | C11 | C10 | N3 | 15.3° | 5.4° |
| C16 | C11 | C12 | H4 | 179.3° | 180.0° |
| C11 | C16 | C17 | H7 | 0.2° | 0.0° |
| C10 | C11 | C16 | C17 | 0.5° | 0.0° |
| C11 | C10 | N1 | N3 | 179.2° | 179.8° |
| C11 | C10 | N1 | C9 | 179.8° | 179.8° |
| C11 | C10 | N3 | C8 | 179.0° | 180.0° |
| C10 | C11 | C12 | H4 | 0.1° | 0.3° |
| C11 | C10 | N1 | H18 | 0.1° | 0.3° |
| C16 | C17 | C18 | H7 | 180.0° | 180.0° |
| C16 | C17 | C18 | H8 | 179.9° | 180.0° |
| C17 | C18 | N2 | H19 | 180.0° | 179.9° |
| C10 | N1 | C9 | H18 | 180.0° | 180.0° |
| C10 | N1 | C9 | C8 | 1.8° | 0.2° |
| N1 | C10 | N3 | C8 | 0.2° | 0.2° |
| C10 | N1 | C9 | H17 | 178.3° | 179.7° |
| C9 | N1 | C10 | N3 | 1.0° | 0.0° |
| N1 | C9 | C8 | H17 | 180.0° | 180.0° |
| N1 | C9 | C8 | N3 | 1.9° | 0.3° |
| N1 | C9 | C8 | C7 | 179.2° | 180.0° |
| C10 | N3 | C8 | C9 | 1.3° | 0.3° |
| C10 | N3 | C8 | C7 | 178.9° | 180.0° |
| N3 | C10 | N1 | H18 | 179.0° | 180.0° |
| C9 | C8 | N3 | C7 | 177.7° | 179.7° |
| C9 | C8 | C7 | C6 | 136.6° | 85.3° |
| C9 | C8 | C7 | O3 | 41.4° | 94.6° |
| C8 | C9 | N1 | H18 | 178.3° | 179.8° |
| N3 | C8 | C7 | C6 | 46.3° | 95.0° |
| N3 | C8 | C7 | O3 | 135.6° | 85.0° |
| N3 | C8 | C9 | H17 | 178.1° | 179.6° |
| C21 | O4 | C20 | C19 | 1.6° | 0.0° |
| C21 | O4 | C20 | C2 | 178.2° | 180.0° |
| O4 | C21 | H10 | H11 | 120.0° | 120.0° |
| O4 | C21 | H10 | H12 | 120.0° | 120.0° |
| O4 | C21 | H11 | H12 | 120.0° | 120.0° |
| C8 | C7 | C6 | C19 | 14.1° | 174.2° |
| C8 | C7 | C6 | O3 | 178.0° | 180.0° |
| C8 | C7 | C6 | C5 | 168.0° | 5.7° |
| C7 | C8 | C9 | H17 | 0.8° | 0.1° |
| O4 | C20 | C19 | C2 | 179.8° | 180.0° |
| O4 | C20 | C19 | C6 | 179.7° | 180.0° |
| O4 | C20 | C2 | O1 | 1.0° | 0.0° |
| O4 | C20 | C2 | C3 | 179.1° | 180.0° |
| O4 | C20 | C19 | H9 | 0.3° | 0.2° |
| C20 | O4 | C21 | H10 | 180.0° | 60.0° |
| C20 | O4 | C21 | H11 | 60.0° | 180.0° |
| C20 | O4 | C21 | H12 | 60.0° | 60.0° |
| C20 | C19 | C6 | H9 | 180.0° | 179.7° |
| C20 | C19 | C6 | C7 | 179.3° | 180.0° |
| C20 | C19 | C6 | C5 | 1.3° | 0.0° |
| C19 | C20 | C2 | O1 | 179.2° | 180.0° |
| C19 | C20 | C2 | C3 | 1.2° | 0.0° |
| C19 | C6 | C7 | C5 | 177.9° | 180.0° |
| C19 | C6 | C7 | O3 | 163.9° | 5.7° |
| C6 | C19 | C20 | C2 | 0.1° | 0.0° |
| C19 | C6 | C5 | C3 | 1.3° | 0.1° |
| C19 | C6 | C5 | H16 | 178.7° | 180.0° |
| C7 | C6 | C5 | C3 | 179.3° | 179.9° |
| C7 | C6 | C19 | H9 | 0.7° | 0.2° |
| C7 | C6 | C5 | H16 | 0.7° | 0.0° |
| O3 | C7 | C6 | C5 | 14.0° | 174.3° |
| C20 | C2 | O1 | C3 | 178.0° | 180.0° |
| C20 | C2 | C3 | C5 | 1.2° | 0.0° |
| C20 | C2 | O1 | C1 | 69.3° | 89.9° |
| C20 | C2 | C3 | O2 | 179.6° | 179.9° |
| C2 | C20 | C19 | H9 | 179.9° | 179.7° |
| C6 | C5 | C3 | C2 | 0.1° | 0.1° |
| C6 | C5 | C3 | H16 | 180.0° | 179.9° |
| C6 | C5 | C3 | O2 | 179.1° | 180.0° |
| C5 | C6 | C19 | H9 | 178.6° | 179.8° |
| O1 | C2 | C3 | C5 | 179.2° | 180.0° |
| O1 | C2 | C3 | O2 | 1.6° | 0.1° |
| C2 | O1 | C1 | H1 | 180.0° | 60.1° |
| C2 | O1 | C1 | H2 | 60.0° | 60.0° |
| C2 | O1 | C1 | H3 | 60.0° | 180.0° |
| C2 | C3 | C5 | O2 | 179.1° | 179.9° |
| C3 | C2 | O1 | C1 | 112.7° | 90.1° |
| C2 | C3 | O2 | C4 | 177.9° | 175.0° |
| C2 | C3 | C5 | H16 | 179.9° | 180.0° |
| C5 | C3 | O2 | C4 | 1.2° | 4.9° |
| O1 | C1 | H1 | H2 | 120.0° | 120.0° |
| O1 | C1 | H1 | H3 | 120.0° | 119.9° |
| O1 | C1 | H2 | H3 | 120.0° | 119.9° |
| C3 | O2 | C4 | H13 | 180.0° | 56.7° |
| C3 | O2 | C4 | H14 | 60.0° | 63.3° |
| C3 | O2 | C4 | H15 | 60.0° | 176.7° |
| O2 | C3 | C5 | H16 | 0.9° | 0.1° |
| O2 | C4 | H13 | H14 | 120.0° | 120.0° |
| O2 | C4 | H13 | H15 | 120.0° | 120.0° |
| O2 | C4 | H14 | H15 | 120.0° | 120.0° |
| H1 | C1 | H2 | H3 | 120.0° | 120.1° |
| H4 | C12 | C13 | H5 | 0.6° | 0.0° |
| H5 | C13 | C14 | H6 | 0.2° | 0.1° |
| H7 | C17 | C18 | H8 | 0.1° | 0.0° |
| H8 | C18 | N2 | H19 | 0.0° | 0.1° |
| H10 | C21 | H11 | H12 | 120.0° | 120.0° |
| H13 | C4 | H14 | H15 | 120.0° | 119.9° |
| H17 | C9 | N1 | H18 | 1.7° | 0.3° |
