6GE
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.52Å | |
| C3 | C2 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | N1 | sing | 1.40Å | 1.37Å | |
| C7 | C6 | doub | 1.39Å | 1.40Å | Aromatic |
| C5 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | O1 | sing | 1.36Å | 1.37Å | |
| C9 | C10 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C8 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | N2 | sing | 1.31Å | 1.34Å | Aromatic |
| N1 | C8 | sing | 1.39Å | 1.38Å | |
| C8 | C16 | doub | 1.42Å | 1.44Å | Aromatic |
| N2 | C11 | doub | 1.34Å | 1.36Å | Aromatic |
| C16 | C11 | sing | 1.42Å | 1.43Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| C11 | C12 | sing | 1.41Å | 1.39Å | Aromatic |
| C15 | C14 | doub | 1.36Å | 1.37Å | Aromatic |
| C12 | C13 | doub | 1.36Å | 1.39Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.40Å | Aromatic |
| C14 | S | sing | 1.76Å | 1.79Å | |
| O3 | S | doub | 1.42Å | 1.44Å | |
| S | O2 | doub | 1.42Å | 1.44Å | |
| S | C17 | sing | 1.81Å | 1.67Å | |
| N1 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C6 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.08Å | 1.08Å | |
| C15 | H6 | sing | 1.08Å | 1.08Å | |
| C17 | H7 | sing | 1.09Å | 1.10Å | |
| C17 | H8 | sing | 1.09Å | 1.10Å | |
| C17 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C9 | H11 | sing | 1.08Å | 1.08Å | |
| C1 | H12 | sing | 1.09Å | 1.10Å | |
| C1 | H13 | sing | 1.09Å | 1.10Å | |
| C1 | H14 | sing | 1.09Å | 1.10Å | |
| O1 | H15 | sing | 0.97Å | 0.95Å | |
| C3 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C3 | 118.7° | 120.0° |
| C1 | C2 | C7 | 122.8° | 120.0° |
| C2 | C1 | H12 | 109.5° | 109.4° |
| C2 | C1 | H13 | 109.5° | 109.6° |
| C2 | C1 | H14 | 109.5° | 109.5° |
| C2 | C3 | C4 | 122.3° | 120.2° |
| C3 | C2 | C7 | 118.5° | 120.0° |
| C2 | C3 | H16 | 118.9° | 119.9° |
| C3 | C4 | C5 | 118.8° | 120.1° |
| C3 | C4 | H2 | 120.6° | 120.0° |
| C4 | C3 | H16 | 118.8° | 119.9° |
| C2 | C7 | N1 | 121.1° | 120.1° |
| C2 | C7 | C6 | 119.4° | 119.9° |
| C4 | C5 | C6 | 119.9° | 120.0° |
| C4 | C5 | O1 | 120.0° | 120.0° |
| C5 | C4 | H2 | 120.6° | 120.0° |
| N1 | C7 | C6 | 119.6° | 120.1° |
| C7 | N1 | C8 | 128.8° | 120.0° |
| C7 | N1 | H1 | 115.6° | 120.0° |
| C7 | C6 | C5 | 121.1° | 119.9° |
| C7 | C6 | H3 | 119.5° | 120.0° |
| C6 | C5 | O1 | 120.1° | 120.1° |
| C5 | C6 | H3 | 119.4° | 120.1° |
| C5 | O1 | H15 | 109.5° | 114.0° |
| C10 | C9 | C8 | 120.7° | 119.7° |
| C9 | C10 | N2 | 122.8° | 121.8° |
| C9 | C10 | H4 | 118.6° | 119.1° |
| C10 | C9 | H11 | 119.6° | 120.1° |
| C9 | C8 | N1 | 122.6° | 121.1° |
| C9 | C8 | C16 | 117.6° | 117.9° |
| C8 | C9 | H11 | 119.6° | 120.1° |
| C10 | N2 | C11 | 118.6° | 121.7° |
| N2 | C10 | H4 | 118.6° | 119.1° |
| N1 | C8 | C16 | 119.8° | 121.1° |
| C8 | N1 | H1 | 115.6° | 120.0° |
| C8 | C16 | C11 | 117.6° | 118.9° |
| C8 | C16 | C15 | 123.1° | 121.4° |
| N2 | C11 | C16 | 122.7° | 120.0° |
| N2 | C11 | C12 | 118.0° | 121.0° |
| C11 | C16 | C15 | 119.3° | 119.7° |
| C16 | C11 | C12 | 119.3° | 119.0° |
| C16 | C15 | C14 | 120.3° | 119.7° |
| C16 | C15 | H6 | 119.8° | 120.1° |
| C11 | C12 | C13 | 119.8° | 119.8° |
| C11 | C12 | H10 | 120.1° | 120.2° |
| C15 | C14 | C13 | 120.3° | 120.8° |
| C15 | C14 | S | 120.6° | 119.6° |
| C14 | C15 | H6 | 119.8° | 120.2° |
| C12 | C13 | C14 | 120.9° | 121.0° |
| C12 | C13 | H5 | 119.6° | 119.5° |
| C13 | C12 | H10 | 120.1° | 120.1° |
| C13 | C14 | S | 119.1° | 119.6° |
| C14 | C13 | H5 | 119.6° | 119.5° |
| C14 | S | O3 | 109.1° | 104.3° |
| C14 | S | O2 | 107.8° | 104.3° |
| C14 | S | C17 | 103.5° | 104.5° |
| O3 | S | O2 | 118.7° | 121.1° |
| O3 | S | C17 | 108.4° | 110.5° |
| O2 | S | C17 | 108.3° | 110.5° |
| S | C17 | H7 | 109.5° | 109.5° |
| S | C17 | H8 | 109.5° | 109.5° |
| S | C17 | H9 | 109.5° | 109.5° |
| H7 | C17 | H8 | 109.4° | 109.5° |
| H7 | C17 | H9 | 109.5° | 109.5° |
| H8 | C17 | H9 | 109.5° | 109.5° |
| H12 | C1 | H13 | 109.5° | 109.4° |
| H12 | C1 | H14 | 109.5° | 109.4° |
| H13 | C1 | H14 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C3 | C7 | 179.7° | 179.8° |
| C1 | C2 | C3 | C4 | 180.0° | 179.7° |
| C1 | C2 | C7 | N1 | 0.6° | 0.0° |
| C1 | C2 | C7 | C6 | 180.0° | 180.0° |
| C2 | C1 | H12 | H13 | 120.0° | 120.1° |
| C2 | C1 | H12 | H14 | 120.0° | 120.0° |
| C2 | C1 | H13 | H14 | 120.0° | 120.1° |
| C1 | C2 | C3 | H16 | 0.0° | 0.2° |
| C2 | C3 | C4 | H16 | 180.0° | 179.5° |
| C2 | C3 | C4 | C5 | 0.1° | 0.5° |
| C3 | C2 | C7 | N1 | 179.8° | 179.8° |
| C3 | C2 | C7 | C6 | 0.3° | 0.2° |
| C2 | C3 | C4 | H2 | 179.9° | 179.8° |
| C3 | C2 | C1 | H12 | 90.2° | 89.8° |
| C3 | C2 | C1 | H13 | 149.8° | 30.2° |
| C3 | C2 | C1 | H14 | 29.9° | 150.3° |
| C4 | C3 | C2 | C7 | 0.3° | 0.5° |
| C3 | C4 | C5 | H2 | 180.0° | 179.7° |
| C3 | C4 | C5 | C6 | 0.1° | 0.3° |
| C3 | C4 | C5 | O1 | 179.8° | 179.8° |
| C2 | C7 | N1 | C6 | 179.4° | 180.0° |
| C2 | C7 | C6 | C5 | 0.2° | 0.0° |
| C2 | C7 | N1 | C8 | 66.8° | 174.2° |
| C2 | C7 | N1 | H1 | 113.2° | 6.1° |
| C2 | C7 | C6 | H3 | 179.9° | 179.9° |
| C7 | C2 | C1 | H12 | 90.2° | 90.1° |
| C7 | C2 | C1 | H13 | 29.8° | 150.0° |
| C7 | C2 | C1 | H14 | 149.8° | 29.9° |
| C7 | C2 | C3 | H16 | 179.7° | 180.0° |
| C4 | C5 | C6 | C7 | 0.1° | 0.0° |
| C4 | C5 | C6 | O1 | 179.7° | 179.9° |
| C4 | C5 | C6 | H3 | 179.9° | 180.0° |
| C4 | C5 | O1 | H15 | 180.0° | 90.0° |
| C5 | C4 | C3 | H16 | 179.9° | 180.0° |
| N1 | C7 | C6 | C5 | 179.6° | 180.0° |
| C7 | N1 | C8 | C9 | 4.4° | 43.1° |
| C7 | N1 | C8 | H1 | 180.0° | 179.7° |
| C7 | N1 | C8 | C16 | 175.7° | 137.1° |
| N1 | C7 | C6 | H3 | 0.4° | 0.0° |
| C7 | C6 | C5 | H3 | 180.0° | 180.0° |
| C7 | C6 | C5 | O1 | 179.8° | 180.0° |
| C6 | C7 | N1 | C8 | 112.6° | 5.8° |
| C6 | C7 | N1 | H1 | 67.4° | 173.9° |
| C6 | C5 | C4 | H2 | 179.9° | 180.0° |
| C6 | C5 | O1 | H15 | 0.2° | 90.0° |
| O1 | C5 | C4 | H2 | 0.2° | 0.1° |
| O1 | C5 | C6 | H3 | 0.2° | 0.1° |
| C10 | C9 | C8 | H11 | 180.0° | 179.4° |
| C9 | C10 | N2 | H4 | 180.0° | 179.7° |
| C10 | C9 | C8 | N1 | 179.4° | 179.7° |
| C10 | C9 | C8 | C16 | 0.5° | 0.5° |
| C9 | C10 | N2 | C11 | 0.1° | 0.3° |
| C8 | C9 | C10 | N2 | 0.5° | 0.6° |
| C9 | C8 | N1 | C16 | 179.9° | 179.7° |
| C9 | C8 | C16 | C11 | 0.2° | 0.2° |
| C9 | C8 | C16 | C15 | 179.0° | 179.8° |
| C9 | C8 | N1 | H1 | 175.6° | 137.2° |
| C8 | C9 | C10 | H4 | 179.5° | 179.7° |
| C10 | N2 | C11 | C16 | 0.2° | 0.0° |
| C10 | N2 | C11 | C12 | 179.9° | 180.0° |
| N2 | C10 | C9 | H11 | 179.5° | 180.0° |
| N1 | C8 | C16 | C11 | 179.7° | 180.0° |
| N1 | C8 | C16 | C15 | 1.0° | 0.0° |
| N1 | C8 | C9 | H11 | 0.6° | 0.3° |
| C8 | C16 | C11 | N2 | 0.2° | 0.0° |
| C8 | C16 | C11 | C15 | 179.3° | 180.0° |
| C8 | C16 | C11 | C12 | 179.9° | 180.0° |
| C8 | C16 | C15 | C14 | 179.4° | 180.0° |
| C16 | C8 | N1 | H1 | 4.3° | 42.5° |
| C8 | C16 | C15 | H6 | 0.7° | 0.0° |
| C16 | C8 | C9 | H11 | 179.5° | 179.9° |
| N2 | C11 | C16 | C12 | 179.9° | 180.0° |
| N2 | C11 | C16 | C15 | 179.4° | 180.0° |
| N2 | C11 | C12 | C13 | 179.6° | 179.9° |
| C11 | N2 | C10 | H4 | 179.9° | 180.0° |
| N2 | C11 | C12 | H10 | 0.4° | 0.0° |
| C11 | C16 | C15 | C14 | 0.1° | 0.0° |
| C16 | C11 | C12 | C13 | 0.4° | 0.1° |
| C11 | C16 | C15 | H6 | 179.9° | 180.0° |
| C16 | C11 | C12 | H10 | 179.6° | 180.0° |
| C15 | C16 | C11 | C12 | 0.7° | 0.0° |
| C16 | C15 | C14 | H6 | 180.0° | 180.0° |
| C16 | C15 | C14 | C13 | 0.6° | 0.0° |
| C16 | C15 | C14 | S | 179.2° | 180.0° |
| C11 | C12 | C13 | H10 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 0.3° | 0.1° |
| C11 | C12 | C13 | H5 | 179.6° | 180.0° |
| C15 | C14 | C13 | C12 | 0.9° | 0.1° |
| C15 | C14 | C13 | S | 179.8° | 180.0° |
| C15 | C14 | S | O3 | 15.1° | 26.0° |
| C15 | C14 | S | O2 | 145.3° | 153.9° |
| C15 | C14 | S | C17 | 100.1° | 90.0° |
| C15 | C14 | C13 | H5 | 179.1° | 180.0° |
| C12 | C13 | C14 | H5 | 180.0° | 179.9° |
| C12 | C13 | C14 | S | 178.9° | 180.0° |
| C13 | C14 | S | O3 | 165.1° | 154.0° |
| C13 | C14 | S | O2 | 34.9° | 26.1° |
| C13 | C14 | S | C17 | 79.7° | 90.0° |
| C13 | C14 | C15 | H6 | 179.4° | 180.0° |
| C14 | C13 | C12 | H10 | 179.7° | 180.0° |
| C14 | S | O3 | O2 | 123.9° | 116.8° |
| C14 | S | O3 | C17 | 112.1° | 111.7° |
| C14 | S | O2 | C17 | 111.4° | 111.7° |
| S | C14 | C13 | H5 | 1.1° | 0.0° |
| S | C14 | C15 | H6 | 0.9° | 0.0° |
| C14 | S | C17 | H7 | 180.0° | 60.0° |
| C14 | S | C17 | H8 | 60.0° | 60.0° |
| C14 | S | C17 | H9 | 60.0° | 180.0° |
| O3 | S | O2 | C17 | 124.1° | 131.5° |
| O3 | S | C17 | H7 | 64.3° | 51.6° |
| O3 | S | C17 | H8 | 175.7° | 171.6° |
| O3 | S | C17 | H9 | 55.7° | 68.4° |
| O2 | S | C17 | H7 | 65.8° | 171.6° |
| O2 | S | C17 | H8 | 54.2° | 51.6° |
| O2 | S | C17 | H9 | 174.2° | 68.4° |
| S | C17 | H7 | H8 | 120.0° | 120.0° |
| S | C17 | H7 | H9 | 120.0° | 120.0° |
| S | C17 | H8 | H9 | 120.0° | 120.0° |
| H2 | C4 | C3 | H16 | 0.1° | 0.3° |
| H4 | C10 | C9 | H11 | 0.5° | 0.3° |
| H5 | C13 | C12 | H10 | 0.4° | 0.1° |
| H7 | C17 | H8 | H9 | 120.0° | 120.0° |
| H12 | C1 | H13 | H14 | 120.0° | 119.9° |
