G8E
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C20 | sing | 1.53Å | 1.54Å | |
| C1 | O1 | sing | 1.43Å | 1.40Å | |
| C10 | C11 | doub | 1.40Å | 1.40Å | Aromatic |
| C10 | C7 | sing | 1.48Å | 1.52Å | |
| C10 | N3 | sing | 1.33Å | 1.34Å | Aromatic |
| C11 | N2 | sing | 1.32Å | 1.33Å | Aromatic |
| C12 | C13 | sing | 1.41Å | 1.39Å | Aromatic |
| C12 | N2 | doub | 1.33Å | 1.34Å | Aromatic |
| C12 | N6 | sing | 1.38Å | 1.43Å | |
| C13 | C14 | sing | 1.48Å | 1.51Å | |
| C13 | N3 | doub | 1.33Å | 1.32Å | Aromatic |
| C14 | N4 | sing | 1.35Å | 1.47Å | |
| C14 | O4 | doub | 1.22Å | 1.20Å | |
| C15 | C16 | doub | 1.39Å | 1.35Å | Aromatic |
| C15 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C15 | N4 | sing | 1.40Å | 1.45Å | |
| C16 | C17 | sing | 1.39Å | 1.34Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C18 | N5 | sing | 1.32Å | 1.34Å | Aromatic |
| C19 | N5 | doub | 1.32Å | 1.35Å | Aromatic |
| C2 | C3 | sing | 1.53Å | 1.53Å | |
| C2 | O1 | sing | 1.43Å | 1.40Å | |
| C20 | N1 | sing | 1.47Å | 1.25Å | |
| C3 | N1 | sing | 1.47Å | 1.24Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | C9 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | S1 | sing | 1.76Å | 1.80Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.39Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| N1 | S1 | sing | 1.66Å | 1.54Å | |
| O2 | S1 | doub | 1.42Å | 1.64Å | |
| O3 | S1 | doub | 1.42Å | 1.64Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C11 | H3 | sing | 1.08Å | 1.08Å | |
| C16 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C18 | H6 | sing | 1.08Å | 1.08Å | |
| C19 | H7 | sing | 1.08Å | 1.08Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C2 | H9 | sing | 1.09Å | 1.10Å | |
| C20 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C5 | H12 | sing | 1.08Å | 1.08Å | |
| C6 | H13 | sing | 1.08Å | 1.08Å | |
| C8 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| N4 | H16 | sing | 0.97Å | 1.00Å | |
| N6 | H17 | sing | 0.97Å | 1.00Å | |
| N6 | H18 | sing | 0.97Å | 1.00Å | |
| C20 | H21 | sing | 1.09Å | 1.10Å | |
| C3 | H22 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C20 | C1 | O1 | 116.6° | 109.2° |
| C1 | C20 | N1 | 118.4° | 108.4° |
| C20 | C1 | H1 | 107.6° | 109.5° |
| C20 | C1 | H2 | 107.7° | 109.5° |
| C1 | C20 | H10 | 107.2° | 109.7° |
| C1 | C20 | H21 | 107.2° | 109.7° |
| C1 | O1 | C2 | 114.7° | 114.2° |
| O1 | C1 | H1 | 107.7° | 109.6° |
| O1 | C1 | H2 | 107.7° | 109.5° |
| C11 | C10 | C7 | 118.6° | 119.9° |
| C11 | C10 | N3 | 120.7° | 120.1° |
| C10 | C11 | N2 | 119.8° | 120.3° |
| C10 | C11 | H3 | 120.1° | 119.9° |
| C7 | C10 | N3 | 120.7° | 119.9° |
| C10 | C7 | C6 | 120.8° | 120.2° |
| C10 | C7 | C8 | 118.4° | 120.1° |
| C10 | N3 | C13 | 119.1° | 119.9° |
| C11 | N2 | C12 | 119.0° | 120.0° |
| N2 | C11 | H3 | 120.1° | 119.8° |
| C13 | C12 | N2 | 120.5° | 119.9° |
| C13 | C12 | N6 | 119.8° | 120.1° |
| C12 | C13 | C14 | 123.8° | 120.1° |
| C12 | C13 | N3 | 120.8° | 119.8° |
| N2 | C12 | N6 | 119.7° | 120.0° |
| C12 | N6 | H17 | 109.5° | 120.0° |
| C12 | N6 | H18 | 109.5° | 120.0° |
| C14 | C13 | N3 | 115.5° | 120.1° |
| C13 | C14 | N4 | 112.8° | 120.0° |
| C13 | C14 | O4 | 121.3° | 120.0° |
| N4 | C14 | O4 | 125.9° | 120.0° |
| C14 | N4 | C15 | 123.3° | 119.9° |
| C14 | N4 | H16 | 118.4° | 120.1° |
| C16 | C15 | C19 | 119.8° | 119.0° |
| C16 | C15 | N4 | 121.0° | 120.5° |
| C15 | C16 | C17 | 119.8° | 118.4° |
| C15 | C16 | H4 | 120.1° | 120.8° |
| C19 | C15 | N4 | 119.2° | 120.5° |
| C15 | C19 | N5 | 120.5° | 120.6° |
| C15 | C19 | H7 | 119.8° | 119.6° |
| C15 | N4 | H16 | 118.4° | 120.0° |
| C16 | C17 | C18 | 120.2° | 119.2° |
| C17 | C16 | H4 | 120.1° | 120.8° |
| C16 | C17 | H5 | 119.9° | 120.4° |
| C17 | C18 | N5 | 120.3° | 120.9° |
| C18 | C17 | H5 | 119.9° | 120.4° |
| C17 | C18 | H6 | 119.9° | 119.5° |
| C18 | N5 | C19 | 119.5° | 121.8° |
| N5 | C18 | H6 | 119.9° | 119.5° |
| N5 | C19 | H7 | 119.8° | 119.7° |
| C3 | C2 | O1 | 112.7° | 109.2° |
| C2 | C3 | N1 | 112.5° | 108.4° |
| C3 | C2 | H8 | 108.7° | 109.5° |
| C3 | C2 | H9 | 108.7° | 109.5° |
| C2 | C3 | H11 | 108.7° | 109.7° |
| C2 | C3 | H22 | 108.7° | 109.7° |
| O1 | C2 | H8 | 108.7° | 109.5° |
| O1 | C2 | H9 | 108.7° | 109.5° |
| C20 | N1 | C3 | 113.3° | 118.0° |
| C20 | N1 | S1 | 110.5° | 121.0° |
| N1 | C20 | H10 | 107.2° | 109.7° |
| N1 | C20 | H21 | 107.2° | 109.7° |
| C3 | N1 | S1 | 108.8° | 121.0° |
| N1 | C3 | H11 | 108.7° | 109.7° |
| N1 | C3 | H22 | 108.7° | 109.7° |
| C5 | C4 | C9 | 121.8° | 120.3° |
| C5 | C4 | S1 | 119.8° | 119.8° |
| C4 | C5 | C6 | 119.3° | 120.1° |
| C4 | C5 | H12 | 120.3° | 120.0° |
| C9 | C4 | S1 | 118.4° | 119.9° |
| C4 | C9 | C8 | 117.8° | 120.1° |
| C4 | C9 | H15 | 121.1° | 119.9° |
| C4 | S1 | N1 | 110.0° | 107.3° |
| C4 | S1 | O2 | 108.0° | 106.4° |
| C4 | S1 | O3 | 109.9° | 106.4° |
| C5 | C6 | C7 | 119.3° | 119.9° |
| C6 | C5 | H12 | 120.4° | 120.0° |
| C5 | C6 | H13 | 120.4° | 120.0° |
| C6 | C7 | C8 | 120.7° | 119.7° |
| C7 | C6 | H13 | 120.4° | 120.1° |
| C7 | C8 | C9 | 121.1° | 119.9° |
| C7 | C8 | H14 | 119.4° | 120.1° |
| C9 | C8 | H14 | 119.4° | 120.0° |
| C8 | C9 | H15 | 121.1° | 120.0° |
| N1 | S1 | O2 | 107.2° | 106.4° |
| N1 | S1 | O3 | 106.6° | 106.4° |
| O2 | S1 | O3 | 115.1° | 123.1° |
| H1 | C1 | H2 | 109.5° | 109.6° |
| H8 | C2 | H9 | 109.5° | 109.5° |
| H10 | C20 | H21 | 109.5° | 109.7° |
| H11 | C3 | H22 | 109.5° | 109.7° |
| H17 | N6 | H18 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C20 | C1 | O1 | H1 | 121.0° | 119.9° |
| C20 | C1 | O1 | H2 | 121.0° | 119.9° |
| C20 | C1 | O1 | C2 | 13.1° | 62.6° |
| C1 | C20 | N1 | H10 | 121.3° | 119.7° |
| C1 | C20 | N1 | H21 | 121.3° | 119.7° |
| C1 | C20 | N1 | C3 | 45.6° | 50.5° |
| C1 | C20 | N1 | S1 | 168.1° | 129.5° |
| C20 | C1 | H1 | H2 | 116.8° | 120.1° |
| C1 | C20 | H10 | H21 | 116.0° | 120.5° |
| C1 | O1 | C2 | C3 | 29.0° | 62.6° |
| O1 | C1 | C20 | N1 | 19.3° | 52.3° |
| O1 | C1 | H1 | H2 | 116.8° | 120.2° |
| C1 | O1 | C2 | H8 | 91.5° | 177.5° |
| C1 | O1 | C2 | H9 | 149.4° | 57.3° |
| O1 | C1 | C20 | H10 | 140.5° | 67.4° |
| O1 | C1 | C20 | H21 | 102.0° | 172.1° |
| C11 | C10 | C7 | N3 | 177.6° | 179.8° |
| C10 | C11 | N2 | H3 | 180.0° | 179.9° |
| C10 | C11 | N2 | C12 | 1.7° | 0.1° |
| C11 | C10 | N3 | C13 | 1.7° | 0.1° |
| C11 | C10 | C7 | C6 | 154.4° | 5.0° |
| C11 | C10 | C7 | C8 | 23.9° | 175.0° |
| C7 | C10 | C11 | N2 | 179.4° | 179.9° |
| C7 | C10 | N3 | C13 | 179.3° | 179.7° |
| C10 | C7 | C6 | C5 | 178.4° | 180.0° |
| C10 | C7 | C6 | C8 | 178.2° | 180.0° |
| C10 | C7 | C8 | C9 | 179.3° | 180.0° |
| C7 | C10 | C11 | H3 | 0.6° | 0.0° |
| C10 | C7 | C6 | H13 | 1.6° | 0.0° |
| C10 | C7 | C8 | H14 | 0.7° | 0.1° |
| N3 | C10 | C11 | N2 | 1.8° | 0.1° |
| C10 | N3 | C13 | C12 | 1.5° | 0.5° |
| C10 | N3 | C13 | C14 | 178.4° | 179.8° |
| N3 | C10 | C7 | C6 | 23.2° | 174.8° |
| N3 | C10 | C7 | C8 | 158.5° | 5.2° |
| N3 | C10 | C11 | H3 | 178.2° | 179.8° |
| C11 | N2 | C12 | C13 | 1.5° | 0.5° |
| C11 | N2 | C12 | N6 | 179.6° | 179.8° |
| C13 | C12 | N2 | N6 | 178.1° | 179.3° |
| C12 | C13 | C14 | N3 | 179.9° | 179.2° |
| C12 | C13 | C14 | N4 | 179.7° | 174.5° |
| C12 | C13 | C14 | O4 | 1.6° | 5.5° |
| C13 | C12 | N6 | H17 | 178.1° | 5.1° |
| C13 | C12 | N6 | H18 | 61.9° | 174.8° |
| N2 | C12 | C13 | C14 | 178.5° | 180.0° |
| N2 | C12 | C13 | N3 | 1.5° | 0.7° |
| C12 | N2 | C11 | H3 | 178.3° | 180.0° |
| N2 | C12 | N6 | H17 | 0.0° | 175.5° |
| N2 | C12 | N6 | H18 | 120.0° | 4.5° |
| N6 | C12 | C13 | C14 | 0.4° | 0.7° |
| N6 | C12 | C13 | N3 | 179.6° | 179.9° |
| C12 | N6 | H17 | H18 | 120.0° | 179.9° |
| C13 | C14 | N4 | O4 | 178.0° | 180.0° |
| C13 | C14 | N4 | C15 | 179.6° | 175.5° |
| C13 | C14 | N4 | H16 | 0.4° | 4.5° |
| N3 | C13 | C14 | N4 | 0.2° | 6.3° |
| N3 | C13 | C14 | O4 | 178.3° | 173.7° |
| C14 | N4 | C15 | C16 | 0.7° | 35.0° |
| C14 | N4 | C15 | C19 | 178.5° | 144.8° |
| C14 | N4 | C15 | H16 | 180.0° | 179.9° |
| O4 | C14 | N4 | C15 | 1.6° | 4.6° |
| O4 | C14 | N4 | H16 | 178.4° | 175.5° |
| C16 | C15 | C19 | N4 | 179.2° | 179.7° |
| C15 | C16 | C17 | H4 | 180.0° | 179.9° |
| C15 | C16 | C17 | C18 | 0.8° | 0.1° |
| C16 | C15 | C19 | N5 | 0.3° | 0.0° |
| C15 | C16 | C17 | H5 | 179.2° | 180.0° |
| C16 | C15 | C19 | H7 | 179.7° | 180.0° |
| C16 | C15 | N4 | H16 | 179.3° | 145.1° |
| C19 | C15 | C16 | C17 | 1.1° | 0.1° |
| C15 | C19 | N5 | C18 | 0.8° | 0.0° |
| C15 | C19 | N5 | H7 | 180.0° | 180.0° |
| C19 | C15 | C16 | H4 | 178.9° | 179.9° |
| C19 | C15 | N4 | H16 | 1.5° | 35.2° |
| N4 | C15 | C16 | C17 | 179.8° | 179.8° |
| N4 | C15 | C19 | N5 | 179.4° | 179.8° |
| N4 | C15 | C16 | H4 | 0.3° | 0.3° |
| N4 | C15 | C19 | H7 | 0.5° | 0.2° |
| C16 | C17 | C18 | H5 | 180.0° | 179.9° |
| C16 | C17 | C18 | N5 | 0.4° | 0.1° |
| C16 | C17 | C18 | H6 | 179.7° | 180.0° |
| C17 | C18 | N5 | H6 | 180.0° | 179.9° |
| C17 | C18 | N5 | C19 | 1.2° | 0.1° |
| C18 | C17 | C16 | H4 | 179.2° | 180.0° |
| N5 | C18 | C17 | H5 | 179.6° | 180.0° |
| C18 | N5 | C19 | H7 | 179.2° | 180.0° |
| C19 | N5 | C18 | H6 | 178.9° | 180.0° |
| C3 | C2 | O1 | H8 | 120.5° | 119.9° |
| C3 | C2 | O1 | H9 | 120.5° | 119.9° |
| C2 | C3 | N1 | C20 | 63.2° | 50.5° |
| C2 | C3 | N1 | H11 | 120.4° | 119.8° |
| C2 | C3 | N1 | H22 | 120.4° | 119.7° |
| C2 | C3 | N1 | S1 | 173.4° | 129.5° |
| C3 | C2 | H8 | H9 | 118.5° | 120.1° |
| C2 | C3 | H11 | H22 | 118.6° | 120.6° |
| O1 | C2 | C3 | N1 | 55.8° | 52.3° |
| C2 | O1 | C1 | H1 | 134.1° | 57.3° |
| C2 | O1 | C1 | H2 | 107.9° | 177.5° |
| O1 | C2 | H8 | H9 | 118.5° | 120.1° |
| O1 | C2 | C3 | H11 | 64.6° | 172.0° |
| O1 | C2 | C3 | H22 | 176.3° | 67.4° |
| C20 | N1 | C3 | S1 | 123.4° | 180.0° |
| C20 | N1 | S1 | C4 | 46.3° | 90.0° |
| C20 | N1 | S1 | O2 | 70.9° | 23.6° |
| C20 | N1 | S1 | O3 | 165.4° | 156.5° |
| N1 | C20 | C1 | H1 | 140.3° | 67.7° |
| N1 | C20 | C1 | H2 | 101.7° | 172.2° |
| N1 | C20 | H10 | H21 | 115.9° | 120.6° |
| C20 | N1 | C3 | H11 | 57.2° | 170.3° |
| C20 | N1 | C3 | H22 | 176.3° | 69.2° |
| C3 | N1 | S1 | C4 | 78.8° | 90.0° |
| C3 | N1 | S1 | O2 | 164.0° | 156.5° |
| C3 | N1 | S1 | O3 | 40.3° | 23.6° |
| N1 | C3 | C2 | H8 | 64.6° | 172.3° |
| N1 | C3 | C2 | H9 | 176.3° | 67.6° |
| C3 | N1 | C20 | H10 | 166.9° | 69.2° |
| N1 | C3 | H11 | H22 | 118.6° | 120.5° |
| C3 | N1 | C20 | H21 | 75.7° | 170.2° |
| C5 | C4 | C9 | S1 | 179.7° | 179.8° |
| C4 | C5 | C6 | H12 | 180.0° | 179.9° |
| C4 | C5 | C6 | C7 | 0.4° | 0.0° |
| C5 | C4 | C9 | C8 | 0.7° | 0.0° |
| C5 | C4 | S1 | N1 | 90.4° | 90.0° |
| C5 | C4 | S1 | O2 | 152.9° | 156.5° |
| C5 | C4 | S1 | O3 | 26.7° | 23.5° |
| C4 | C5 | C6 | H13 | 179.6° | 179.9° |
| C5 | C4 | C9 | H15 | 179.2° | 180.0° |
| C9 | C4 | C5 | C6 | 0.1° | 0.0° |
| C4 | C9 | C8 | C7 | 1.3° | 0.0° |
| C4 | C9 | C8 | H15 | 180.0° | 180.0° |
| C9 | C4 | S1 | N1 | 89.3° | 90.3° |
| C9 | C4 | S1 | O2 | 27.4° | 23.3° |
| C9 | C4 | S1 | O3 | 153.7° | 156.2° |
| C9 | C4 | C5 | H12 | 179.9° | 179.9° |
| C4 | C9 | C8 | H14 | 178.7° | 180.0° |
| S1 | C4 | C5 | C6 | 179.7° | 179.8° |
| S1 | C4 | C9 | C8 | 178.9° | 179.8° |
| C4 | S1 | N1 | O2 | 117.2° | 113.5° |
| C4 | S1 | N1 | O3 | 119.1° | 113.6° |
| C4 | S1 | O2 | O3 | 123.1° | 123.0° |
| S1 | C4 | C5 | H12 | 0.3° | 0.3° |
| S1 | C4 | C9 | H15 | 1.1° | 0.2° |
| C5 | C6 | C7 | H13 | 180.0° | 179.9° |
| C5 | C6 | C7 | C8 | 0.2° | 0.0° |
| C6 | C7 | C8 | C9 | 1.1° | 0.0° |
| C7 | C6 | C5 | H12 | 179.6° | 179.9° |
| C6 | C7 | C8 | H14 | 178.9° | 180.0° |
| C7 | C8 | C9 | H14 | 180.0° | 180.0° |
| C8 | C7 | C6 | H13 | 179.8° | 179.9° |
| C7 | C8 | C9 | H15 | 178.7° | 180.0° |
| N1 | S1 | O2 | O3 | 118.3° | 122.9° |
| S1 | N1 | C20 | H10 | 70.6° | 110.8° |
| S1 | N1 | C3 | H11 | 66.2° | 9.7° |
| S1 | N1 | C20 | H21 | 46.8° | 9.7° |
| S1 | N1 | C3 | H22 | 52.9° | 110.8° |
| H1 | C1 | C20 | H10 | 98.4° | 172.6° |
| H1 | C1 | C20 | H21 | 19.0° | 52.1° |
| H2 | C1 | C20 | H10 | 19.5° | 52.5° |
| H2 | C1 | C20 | H21 | 137.0° | 68.0° |
| H4 | C16 | C17 | H5 | 0.8° | 0.1° |
| H5 | C17 | C18 | H6 | 0.3° | 0.1° |
| H8 | C2 | C3 | H11 | 174.9° | 68.0° |
| H8 | C2 | C3 | H22 | 55.8° | 52.5° |
| H9 | C2 | C3 | H11 | 55.9° | 52.1° |
| H9 | C2 | C3 | H22 | 63.2° | 172.7° |
| H12 | C5 | C6 | H13 | 0.3° | 0.0° |
| H14 | C8 | C9 | H15 | 1.3° | 0.0° |
