8GS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N6 | N7 | sing | 1.29Å | 1.28Å | Aromatic |
| N6 | C5 | doub | 1.31Å | 1.30Å | Aromatic |
| N7 | C8 | doub | 1.32Å | 1.31Å | Aromatic |
| C5 | N4 | sing | 1.35Å | 1.35Å | Aromatic |
| C8 | N4 | sing | 1.37Å | 1.38Å | Aromatic |
| C8 | C9 | sing | 1.48Å | 1.48Å | |
| N4 | C2 | sing | 1.47Å | 1.47Å | |
| C3 | C2 | sing | 1.53Å | 1.52Å | |
| C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.39Å | Aromatic |
| C9 | N14 | sing | 1.33Å | 1.32Å | Aromatic |
| C2 | C1 | sing | 1.53Å | 1.53Å | |
| C11 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| N14 | C13 | doub | 1.32Å | 1.32Å | Aromatic |
| C13 | C12 | sing | 1.39Å | 1.39Å | Aromatic |
| C13 | N15 | sing | 1.39Å | 1.39Å | |
| C16 | N15 | sing | 1.47Å | 1.46Å | |
| C16 | C17 | sing | 1.51Å | 1.49Å | |
| N15 | C23 | sing | 1.34Å | 1.35Å | |
| C17 | C18 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C22 | sing | 1.40Å | 1.40Å | Aromatic |
| C23 | O24 | doub | 1.22Å | 1.23Å | |
| C23 | C22 | sing | 1.47Å | 1.48Å | |
| C18 | C19 | sing | 1.39Å | 1.38Å | Aromatic |
| C22 | C21 | doub | 1.40Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H1 | sing | 1.08Å | 1.08Å | |
| C10 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C21 | H4 | sing | 1.08Å | 1.08Å | |
| C1 | H5 | sing | 1.09Å | 1.10Å | |
| C1 | H6 | sing | 1.09Å | 1.10Å | |
| C1 | H7 | sing | 1.09Å | 1.10Å | |
| C2 | H8 | sing | 1.09Å | 1.10Å | |
| C3 | H9 | sing | 1.09Å | 1.10Å | |
| C3 | H10 | sing | 1.09Å | 1.10Å | |
| C3 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H12 | sing | 1.08Å | 1.08Å | |
| C12 | H13 | sing | 1.08Å | 1.08Å | |
| C16 | H14 | sing | 1.09Å | 1.10Å | |
| C16 | H15 | sing | 1.09Å | 1.10Å | |
| C18 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N7 | N6 | C5 | 109.1° | 110.0° |
| N6 | N7 | C8 | 110.9° | 109.6° |
| N6 | C5 | N4 | 108.5° | 107.6° |
| N6 | C5 | H1 | 125.7° | 126.2° |
| N7 | C8 | N4 | 106.2° | 107.0° |
| N7 | C8 | C9 | 124.2° | 126.5° |
| C5 | N4 | C8 | 105.3° | 105.9° |
| C5 | N4 | C2 | 125.1° | 127.0° |
| N4 | C5 | H1 | 125.8° | 126.2° |
| N4 | C8 | C9 | 129.6° | 126.5° |
| C8 | N4 | C2 | 129.6° | 127.1° |
| C8 | C9 | C10 | 121.4° | 119.7° |
| C8 | C9 | N14 | 119.5° | 119.7° |
| N4 | C2 | C3 | 111.1° | 109.5° |
| N4 | C2 | C1 | 110.5° | 109.5° |
| N4 | C2 | H8 | 109.3° | 109.4° |
| C3 | C2 | C1 | 108.7° | 109.5° |
| C3 | C2 | H8 | 108.7° | 109.5° |
| C2 | C3 | H9 | 109.5° | 109.5° |
| C2 | C3 | H10 | 109.5° | 109.5° |
| C2 | C3 | H11 | 109.5° | 109.5° |
| C9 | C10 | C11 | 119.4° | 119.2° |
| C10 | C9 | N14 | 119.0° | 120.6° |
| C9 | C10 | H2 | 120.3° | 120.4° |
| C10 | C11 | C12 | 119.8° | 118.6° |
| C11 | C10 | H2 | 120.3° | 120.4° |
| C10 | C11 | H12 | 120.1° | 120.7° |
| C9 | N14 | C13 | 123.0° | 121.5° |
| C2 | C1 | H5 | 109.5° | 109.5° |
| C2 | C1 | H6 | 109.5° | 109.5° |
| C2 | C1 | H7 | 109.5° | 109.5° |
| C1 | C2 | H8 | 108.5° | 109.5° |
| C11 | C12 | C13 | 117.5° | 119.3° |
| C12 | C11 | H12 | 120.1° | 120.7° |
| C11 | C12 | H13 | 121.3° | 120.3° |
| N14 | C13 | C12 | 121.3° | 120.8° |
| N14 | C13 | N15 | 115.0° | 119.6° |
| C12 | C13 | N15 | 123.7° | 119.6° |
| C13 | C12 | H13 | 121.3° | 120.4° |
| C13 | N15 | C16 | 120.8° | 125.7° |
| C13 | N15 | C23 | 129.6° | 125.6° |
| N15 | C16 | C17 | 106.7° | 106.3° |
| C16 | N15 | C23 | 109.5° | 108.7° |
| N15 | C16 | H14 | 110.2° | 110.2° |
| N15 | C16 | H15 | 110.2° | 110.0° |
| C16 | C17 | C18 | 131.7° | 133.3° |
| C16 | C17 | C22 | 106.0° | 106.4° |
| C17 | C16 | H14 | 110.1° | 110.3° |
| C17 | C16 | H15 | 110.2° | 109.9° |
| N15 | C23 | O24 | 126.5° | 124.9° |
| N15 | C23 | C22 | 108.8° | 110.3° |
| C18 | C17 | C22 | 122.3° | 120.4° |
| C17 | C18 | C19 | 118.5° | 119.9° |
| C17 | C18 | H16 | 120.8° | 120.0° |
| C17 | C22 | C23 | 109.0° | 108.3° |
| C17 | C22 | C21 | 118.9° | 119.4° |
| O24 | C23 | C22 | 124.7° | 124.9° |
| C23 | C22 | C21 | 132.1° | 132.3° |
| C18 | C19 | C20 | 120.0° | 120.1° |
| C19 | C18 | H16 | 120.7° | 120.0° |
| C18 | C19 | H17 | 120.0° | 119.9° |
| C22 | C21 | C20 | 118.4° | 119.8° |
| C22 | C21 | H4 | 120.8° | 120.1° |
| C19 | C20 | C21 | 121.9° | 120.4° |
| C19 | C20 | H3 | 119.0° | 119.8° |
| C20 | C19 | H17 | 120.0° | 120.0° |
| C21 | C20 | H3 | 119.0° | 119.8° |
| C20 | C21 | H4 | 120.8° | 120.1° |
| H5 | C1 | H6 | 109.5° | 109.5° |
| H5 | C1 | H7 | 109.5° | 109.5° |
| H6 | C1 | H7 | 109.5° | 109.4° |
| H9 | C3 | H10 | 109.5° | 109.4° |
| H9 | C3 | H11 | 109.4° | 109.4° |
| H10 | C3 | H11 | 109.5° | 109.5° |
| H14 | C16 | H15 | 109.5° | 110.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N7 | N6 | C5 | N4 | 0.2° | 0.0° |
| N6 | N7 | C8 | N4 | 0.2° | 0.4° |
| N6 | N7 | C8 | C9 | 180.0° | 180.0° |
| N7 | N6 | C5 | H1 | 179.8° | 179.7° |
| C5 | N6 | N7 | C8 | 0.2° | 0.3° |
| N6 | C5 | N4 | H1 | 180.0° | 179.7° |
| N6 | C5 | N4 | C8 | 0.1° | 0.2° |
| N6 | C5 | N4 | C2 | 178.5° | 179.7° |
| N7 | C8 | N4 | C5 | 0.0° | 0.4° |
| N7 | C8 | N4 | C9 | 179.9° | 179.5° |
| N7 | C8 | N4 | C2 | 178.3° | 179.6° |
| N7 | C8 | C9 | C10 | 15.8° | 0.6° |
| N7 | C8 | C9 | N14 | 164.2° | 179.5° |
| C5 | N4 | C8 | C2 | 178.3° | 180.0° |
| C5 | N4 | C8 | C9 | 179.9° | 180.0° |
| C5 | N4 | C2 | C3 | 74.8° | 60.0° |
| C5 | N4 | C2 | C1 | 46.0° | 60.0° |
| C5 | N4 | C2 | H8 | 165.3° | 180.0° |
| C8 | N4 | C2 | C3 | 107.1° | 120.0° |
| N4 | C8 | C9 | C10 | 164.1° | 180.0° |
| N4 | C8 | C9 | N14 | 15.9° | 0.1° |
| C8 | N4 | C2 | C1 | 132.0° | 120.0° |
| C8 | N4 | C5 | H1 | 179.9° | 180.0° |
| C8 | N4 | C2 | H8 | 12.8° | 0.0° |
| C9 | C8 | N4 | C2 | 1.6° | 0.0° |
| C8 | C9 | C10 | N14 | 180.0° | 179.9° |
| C8 | C9 | C10 | C11 | 179.9° | 180.0° |
| C8 | C9 | N14 | C13 | 179.6° | 180.0° |
| C8 | C9 | C10 | H2 | 0.1° | 0.3° |
| N4 | C2 | C3 | C1 | 121.9° | 120.0° |
| N4 | C2 | C3 | H8 | 120.3° | 120.0° |
| N4 | C2 | C1 | H8 | 119.8° | 119.9° |
| C2 | N4 | C5 | H1 | 1.5° | 0.0° |
| N4 | C2 | C1 | H5 | 180.0° | 60.0° |
| N4 | C2 | C1 | H6 | 60.0° | 180.0° |
| N4 | C2 | C1 | H7 | 60.0° | 60.0° |
| N4 | C2 | C3 | H9 | 180.0° | 60.0° |
| N4 | C2 | C3 | H10 | 60.0° | 59.9° |
| N4 | C2 | C3 | H11 | 60.0° | 180.0° |
| C3 | C2 | C1 | H8 | 118.0° | 120.0° |
| C3 | C2 | C1 | H5 | 57.7° | 60.0° |
| C3 | C2 | C1 | H6 | 177.7° | 60.0° |
| C3 | C2 | C1 | H7 | 62.3° | 179.9° |
| C2 | C3 | H9 | H10 | 120.0° | 120.0° |
| C2 | C3 | H9 | H11 | 120.0° | 120.0° |
| C2 | C3 | H10 | H11 | 120.0° | 120.1° |
| C9 | C10 | C11 | H2 | 180.0° | 179.7° |
| C9 | C10 | C11 | C12 | 0.2° | 0.0° |
| C10 | C9 | N14 | C13 | 0.4° | 0.1° |
| C9 | C10 | C11 | H12 | 179.8° | 180.0° |
| C11 | C10 | C9 | N14 | 0.1° | 0.1° |
| C10 | C11 | C12 | H12 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 0.6° | 0.0° |
| C10 | C11 | C12 | H13 | 179.4° | 180.0° |
| C9 | N14 | C13 | C12 | 0.8° | 0.0° |
| C9 | N14 | C13 | N15 | 178.7° | 180.0° |
| N14 | C9 | C10 | H2 | 179.9° | 179.8° |
| C2 | C1 | H5 | H6 | 120.0° | 120.0° |
| C2 | C1 | H5 | H7 | 120.0° | 120.0° |
| C2 | C1 | H6 | H7 | 120.0° | 120.0° |
| C1 | C2 | C3 | H9 | 58.2° | 60.0° |
| C1 | C2 | C3 | H10 | 61.8° | 179.9° |
| C1 | C2 | C3 | H11 | 178.1° | 60.0° |
| C11 | C12 | C13 | N14 | 0.9° | 0.0° |
| C11 | C12 | C13 | H13 | 180.0° | 180.0° |
| C11 | C12 | C13 | N15 | 178.7° | 180.0° |
| C12 | C11 | C10 | H2 | 179.8° | 179.7° |
| N14 | C13 | C12 | N15 | 177.8° | 180.0° |
| N14 | C13 | N15 | C16 | 5.9° | 5.1° |
| N14 | C13 | N15 | C23 | 172.2° | 175.0° |
| N14 | C13 | C12 | H13 | 179.1° | 180.0° |
| C12 | C13 | N15 | C16 | 176.3° | 174.9° |
| C12 | C13 | N15 | C23 | 5.7° | 4.9° |
| C13 | C12 | C11 | H12 | 179.4° | 180.0° |
| C13 | N15 | C16 | C23 | 178.4° | 179.9° |
| C13 | N15 | C16 | C17 | 178.2° | 179.8° |
| C13 | N15 | C23 | O24 | 2.5° | 0.1° |
| C13 | N15 | C23 | C22 | 178.1° | 180.0° |
| N15 | C13 | C12 | H13 | 1.3° | 0.1° |
| C13 | N15 | C16 | H14 | 58.7° | 60.6° |
| C13 | N15 | C16 | H15 | 62.2° | 60.9° |
| N15 | C16 | C17 | H14 | 119.5° | 119.4° |
| N15 | C16 | C17 | H15 | 119.5° | 119.0° |
| N15 | C16 | C17 | C18 | 179.8° | 180.0° |
| N15 | C16 | C17 | C22 | 0.1° | 0.3° |
| C16 | N15 | C23 | O24 | 179.3° | 180.0° |
| C16 | N15 | C23 | C22 | 0.2° | 0.1° |
| N15 | C16 | H14 | H15 | 121.3° | 121.5° |
| C17 | C16 | N15 | C23 | 0.2° | 0.3° |
| C16 | C17 | C18 | C22 | 179.7° | 179.6° |
| C16 | C17 | C22 | C23 | 0.0° | 0.3° |
| C16 | C17 | C18 | C19 | 179.4° | 179.6° |
| C16 | C17 | C22 | C21 | 179.0° | 179.7° |
| C17 | C16 | H14 | H15 | 121.3° | 121.4° |
| C16 | C17 | C18 | H16 | 0.6° | 0.5° |
| N15 | C23 | C22 | C17 | 0.1° | 0.1° |
| N15 | C23 | O24 | C22 | 179.4° | 179.9° |
| N15 | C23 | C22 | C21 | 178.7° | 179.8° |
| C23 | N15 | C16 | H14 | 119.7° | 119.2° |
| C23 | N15 | C16 | H15 | 119.3° | 119.2° |
| C18 | C17 | C22 | C23 | 179.8° | 180.0° |
| C17 | C18 | C19 | H16 | 180.0° | 179.9° |
| C18 | C17 | C22 | C21 | 1.3° | 0.0° |
| C17 | C18 | C19 | C20 | 0.2° | 0.1° |
| C18 | C17 | C16 | H14 | 60.6° | 60.5° |
| C18 | C17 | C16 | H15 | 60.3° | 61.0° |
| C17 | C18 | C19 | H17 | 179.8° | 180.0° |
| C17 | C22 | C23 | O24 | 179.4° | 179.8° |
| C17 | C22 | C23 | C21 | 178.8° | 179.9° |
| C22 | C17 | C18 | C19 | 0.9° | 0.0° |
| C17 | C22 | C21 | C20 | 0.9° | 0.0° |
| C17 | C22 | C21 | H4 | 179.1° | 180.0° |
| C22 | C17 | C16 | H14 | 119.7° | 119.1° |
| C22 | C17 | C16 | H15 | 119.4° | 119.4° |
| C22 | C17 | C18 | H16 | 179.1° | 180.0° |
| O24 | C23 | C22 | C21 | 1.9° | 0.2° |
| C23 | C22 | C21 | C20 | 179.6° | 180.0° |
| C23 | C22 | C21 | H4 | 0.4° | 0.1° |
| C18 | C19 | C20 | H17 | 180.0° | 180.0° |
| C18 | C19 | C20 | C21 | 0.1° | 0.0° |
| C18 | C19 | C20 | H3 | 179.9° | 180.0° |
| C22 | C21 | C20 | C19 | 0.3° | 0.0° |
| C22 | C21 | C20 | H4 | 180.0° | 179.9° |
| C22 | C21 | C20 | H3 | 179.8° | 180.0° |
| C19 | C20 | C21 | H3 | 180.0° | 180.0° |
| C19 | C20 | C21 | H4 | 179.7° | 180.0° |
| C20 | C19 | C18 | H16 | 179.8° | 180.0° |
| C21 | C20 | C19 | H17 | 179.9° | 180.0° |
| H2 | C10 | C11 | H12 | 0.2° | 0.3° |
| H3 | C20 | C21 | H4 | 0.2° | 0.0° |
| H3 | C20 | C19 | H17 | 0.1° | 0.0° |
| H5 | C1 | H6 | H7 | 120.0° | 120.0° |
| H5 | C1 | C2 | H8 | 60.3° | 180.0° |
| H6 | C1 | C2 | H8 | 59.7° | 60.0° |
| H7 | C1 | C2 | H8 | 179.7° | 59.9° |
| H8 | C2 | C3 | H9 | 59.7° | 180.0° |
| H8 | C2 | C3 | H10 | 179.7° | 60.0° |
| H8 | C2 | C3 | H11 | 60.3° | 60.0° |
| H9 | C3 | H10 | H11 | 120.0° | 120.0° |
| H12 | C11 | C12 | H13 | 0.6° | 0.0° |
| H16 | C18 | C19 | H17 | 0.2° | 0.0° |
