8GH
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | doub | 1.35Å | 1.37Å | Aromatic |
| C17 | N13 | sing | 1.35Å | 1.35Å | Aromatic |
| C16 | C15 | sing | 1.40Å | 1.40Å | Aromatic |
| N13 | C13 | sing | 1.46Å | 1.49Å | |
| N13 | N14 | sing | 1.40Å | 1.36Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | C10 | sing | 1.51Å | 1.52Å | |
| C15 | N14 | doub | 1.31Å | 1.33Å | Aromatic |
| C12 | C7 | sing | 1.39Å | 1.39Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.39Å | Aromatic |
| C7 | C4 | sing | 1.48Å | 1.47Å | |
| C7 | C8 | doub | 1.39Å | 1.38Å | Aromatic |
| C9 | C8 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | doub | 1.39Å | 1.41Å | Aromatic |
| C4 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | C2 | doub | 1.38Å | 1.39Å | Aromatic |
| C6 | C1 | doub | 1.38Å | 1.39Å | Aromatic |
| C2 | C1 | sing | 1.38Å | 1.39Å | Aromatic |
| C1 | S1 | sing | 1.76Å | 1.79Å | |
| O18 | S1 | doub | 1.42Å | 1.53Å | |
| N20 | S1 | sing | 1.66Å | 1.51Å | |
| S1 | O19 | doub | 1.42Å | 1.44Å | |
| C2 | H1 | sing | 1.08Å | 1.08Å | |
| C3 | H2 | sing | 1.08Å | 1.08Å | |
| C5 | H3 | sing | 1.08Å | 1.08Å | |
| C6 | H4 | sing | 1.08Å | 1.08Å | |
| C17 | H5 | sing | 1.08Å | 1.08Å | |
| C16 | H6 | sing | 1.08Å | 1.08Å | |
| C8 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | H8 | sing | 1.08Å | 1.08Å | |
| C11 | H9 | sing | 1.08Å | 1.08Å | |
| C12 | H10 | sing | 1.08Å | 1.08Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.08Å | 1.08Å | |
| N20 | H14 | sing | 0.97Å | 1.00Å | |
| N20 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | N13 | 107.0° | 107.7° |
| C17 | C16 | C15 | 104.7° | 108.0° |
| C16 | C17 | H5 | 126.5° | 126.2° |
| C17 | C16 | H6 | 127.7° | 126.0° |
| C17 | N13 | C13 | 125.9° | 126.0° |
| C17 | N13 | N14 | 112.0° | 107.9° |
| N13 | C17 | H5 | 126.5° | 126.1° |
| C16 | C15 | N14 | 112.2° | 108.1° |
| C15 | C16 | H6 | 127.6° | 126.0° |
| C16 | C15 | H13 | 123.9° | 125.9° |
| C13 | N13 | N14 | 122.1° | 126.1° |
| N13 | C13 | C10 | 109.5° | 109.5° |
| N13 | C13 | H11 | 109.5° | 109.5° |
| N13 | C13 | H12 | 109.4° | 109.5° |
| N13 | N14 | C15 | 104.0° | 108.3° |
| C12 | C11 | C10 | 120.5° | 120.1° |
| C11 | C12 | C7 | 121.0° | 119.8° |
| C12 | C11 | H9 | 119.7° | 119.9° |
| C11 | C12 | H10 | 119.5° | 120.1° |
| C11 | C10 | C13 | 121.4° | 119.9° |
| C11 | C10 | C9 | 118.6° | 120.2° |
| C10 | C11 | H9 | 119.8° | 119.9° |
| C13 | C10 | C9 | 120.0° | 119.9° |
| C10 | C13 | H11 | 109.4° | 109.5° |
| C10 | C13 | H12 | 109.5° | 109.5° |
| N14 | C15 | H13 | 123.9° | 125.9° |
| C12 | C7 | C4 | 120.1° | 120.1° |
| C12 | C7 | C8 | 118.4° | 119.8° |
| C7 | C12 | H10 | 119.5° | 120.0° |
| C10 | C9 | C8 | 120.8° | 120.1° |
| C10 | C9 | H8 | 119.6° | 120.0° |
| C4 | C7 | C8 | 121.3° | 120.1° |
| C7 | C4 | C5 | 123.5° | 120.1° |
| C7 | C4 | C3 | 118.8° | 120.2° |
| C7 | C8 | C9 | 120.6° | 119.9° |
| C7 | C8 | H7 | 119.7° | 120.1° |
| C9 | C8 | H7 | 119.7° | 120.0° |
| C8 | C9 | H8 | 119.6° | 119.9° |
| C5 | C4 | C3 | 117.5° | 119.7° |
| C4 | C5 | C6 | 121.0° | 119.9° |
| C4 | C5 | H3 | 119.5° | 120.0° |
| C4 | C3 | C2 | 121.8° | 119.9° |
| C4 | C3 | H2 | 119.1° | 120.0° |
| C5 | C6 | C1 | 120.0° | 120.2° |
| C6 | C5 | H3 | 119.5° | 120.1° |
| C5 | C6 | H4 | 120.0° | 120.0° |
| C3 | C2 | C1 | 120.0° | 120.1° |
| C3 | C2 | H1 | 119.9° | 119.9° |
| C2 | C3 | H2 | 119.1° | 120.1° |
| C6 | C1 | C2 | 119.6° | 120.2° |
| C6 | C1 | S1 | 120.4° | 119.9° |
| C1 | C6 | H4 | 120.0° | 119.9° |
| C2 | C1 | S1 | 120.0° | 119.9° |
| C1 | C2 | H1 | 120.0° | 119.9° |
| C1 | S1 | O18 | 108.8° | 106.4° |
| C1 | S1 | N20 | 105.9° | 107.2° |
| C1 | S1 | O19 | 106.8° | 106.4° |
| O18 | S1 | N20 | 110.0° | 106.4° |
| O18 | S1 | O19 | 113.4° | 123.1° |
| N20 | S1 | O19 | 111.6° | 106.4° |
| S1 | N20 | H14 | 109.5° | 120.0° |
| S1 | N20 | H15 | 109.5° | 120.0° |
| H11 | C13 | H12 | 109.5° | 109.4° |
| H14 | N20 | H15 | 109.5° | 120.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | N13 | H5 | 180.0° | 179.7° |
| C17 | C16 | C15 | H6 | 180.0° | 180.0° |
| C16 | C17 | N13 | C13 | 176.4° | 180.0° |
| C16 | C17 | N13 | N14 | 1.3° | 0.0° |
| C17 | C16 | C15 | N14 | 0.4° | 0.0° |
| C17 | C16 | C15 | H13 | 179.7° | 180.0° |
| N13 | C17 | C16 | C15 | 0.6° | 0.0° |
| C17 | N13 | C13 | N14 | 177.5° | 180.0° |
| C17 | N13 | C13 | C10 | 69.6° | 125.0° |
| C17 | N13 | N14 | C15 | 1.5° | 0.0° |
| N13 | C17 | C16 | H6 | 179.4° | 180.0° |
| C17 | N13 | C13 | H11 | 50.4° | 5.0° |
| C17 | N13 | C13 | H12 | 170.5° | 115.0° |
| C16 | C15 | N14 | N13 | 1.1° | 0.0° |
| C16 | C15 | N14 | H13 | 180.0° | 180.0° |
| C15 | C16 | C17 | H5 | 179.4° | 179.7° |
| N13 | C13 | C10 | C11 | 135.4° | 90.0° |
| N13 | C13 | C10 | H11 | 120.0° | 120.0° |
| N13 | C13 | C10 | H12 | 120.0° | 120.0° |
| C13 | N13 | N14 | C15 | 176.3° | 180.0° |
| N13 | C13 | C10 | C9 | 44.1° | 89.9° |
| C13 | N13 | C17 | H5 | 3.6° | 0.3° |
| N13 | C13 | H11 | H12 | 120.0° | 120.0° |
| N14 | N13 | C13 | C10 | 113.0° | 54.9° |
| N14 | N13 | C17 | H5 | 178.7° | 179.7° |
| N14 | N13 | C13 | H11 | 127.0° | 175.0° |
| N14 | N13 | C13 | H12 | 7.0° | 65.1° |
| N13 | N14 | C15 | H13 | 178.9° | 179.9° |
| C12 | C11 | C10 | H9 | 180.0° | 179.5° |
| C12 | C11 | C10 | C13 | 179.7° | 179.7° |
| C11 | C12 | C7 | H10 | 180.0° | 179.4° |
| C12 | C11 | C10 | C9 | 0.2° | 0.2° |
| C11 | C12 | C7 | C4 | 176.4° | 179.7° |
| C11 | C12 | C7 | C8 | 2.3° | 0.6° |
| C11 | C10 | C13 | C9 | 179.5° | 179.9° |
| C10 | C11 | C12 | C7 | 1.9° | 0.6° |
| C11 | C10 | C9 | C8 | 0.9° | 0.1° |
| C11 | C10 | C9 | H8 | 179.0° | 180.0° |
| C10 | C11 | C12 | H10 | 178.2° | 180.0° |
| C11 | C10 | C13 | H11 | 15.4° | 30.0° |
| C11 | C10 | C13 | H12 | 104.6° | 150.0° |
| C13 | C10 | C9 | C8 | 178.6° | 179.9° |
| C13 | C10 | C9 | H8 | 1.4° | 0.1° |
| C13 | C10 | C11 | H9 | 0.2° | 0.2° |
| C10 | C13 | H11 | H12 | 120.0° | 120.0° |
| N14 | C15 | C16 | H6 | 179.6° | 180.0° |
| C12 | C7 | C4 | C8 | 173.9° | 179.7° |
| C12 | C7 | C8 | C9 | 1.1° | 0.3° |
| C12 | C7 | C4 | C5 | 138.7° | 0.2° |
| C12 | C7 | C4 | C3 | 47.0° | 179.7° |
| C12 | C7 | C8 | H7 | 178.9° | 179.7° |
| C7 | C12 | C11 | H9 | 178.1° | 179.9° |
| C10 | C9 | C8 | C7 | 0.5° | 0.1° |
| C10 | C9 | C8 | H8 | 180.0° | 179.9° |
| C10 | C9 | C8 | H7 | 179.5° | 179.9° |
| C9 | C10 | C11 | H9 | 179.8° | 179.7° |
| C9 | C10 | C13 | H11 | 164.1° | 150.0° |
| C9 | C10 | C13 | H12 | 75.9° | 30.1° |
| C4 | C7 | C8 | C9 | 175.1° | 180.0° |
| C7 | C4 | C5 | C3 | 174.4° | 179.9° |
| C7 | C4 | C5 | C6 | 172.5° | 180.0° |
| C7 | C4 | C3 | C2 | 171.9° | 180.0° |
| C7 | C4 | C3 | H2 | 8.1° | 0.1° |
| C7 | C4 | C5 | H3 | 7.5° | 0.1° |
| C4 | C7 | C8 | H7 | 4.9° | 0.0° |
| C4 | C7 | C12 | H10 | 3.6° | 0.3° |
| C7 | C8 | C9 | H7 | 180.0° | 180.0° |
| C8 | C7 | C4 | C5 | 47.5° | 179.9° |
| C8 | C7 | C4 | C3 | 126.9° | 0.0° |
| C7 | C8 | C9 | H8 | 179.5° | 179.9° |
| C8 | C7 | C12 | H10 | 177.7° | 180.0° |
| C4 | C5 | C6 | H3 | 180.0° | 179.9° |
| C5 | C4 | C3 | C2 | 2.8° | 0.1° |
| C4 | C5 | C6 | C1 | 0.5° | 0.1° |
| C5 | C4 | C3 | H2 | 177.2° | 180.0° |
| C4 | C5 | C6 | H4 | 179.5° | 180.0° |
| C3 | C4 | C5 | C6 | 2.0° | 0.1° |
| C4 | C3 | C2 | H2 | 180.0° | 179.9° |
| C4 | C3 | C2 | C1 | 1.3° | 0.1° |
| C4 | C3 | C2 | H1 | 178.8° | 179.7° |
| C3 | C4 | C5 | H3 | 178.1° | 180.0° |
| C5 | C6 | C1 | H4 | 180.0° | 179.9° |
| C5 | C6 | C1 | C2 | 2.1° | 0.1° |
| C5 | C6 | C1 | S1 | 174.7° | 179.7° |
| C3 | C2 | C1 | C6 | 1.3° | 0.1° |
| C3 | C2 | C1 | H1 | 180.0° | 179.7° |
| C3 | C2 | C1 | S1 | 175.6° | 179.7° |
| C6 | C1 | C2 | S1 | 176.9° | 179.8° |
| C6 | C1 | S1 | O18 | 136.3° | 23.3° |
| C6 | C1 | S1 | N20 | 18.1° | 90.3° |
| C6 | C1 | S1 | O19 | 100.9° | 156.2° |
| C6 | C1 | C2 | H1 | 178.7° | 179.7° |
| C1 | C6 | C5 | H3 | 179.5° | 180.0° |
| C2 | C1 | S1 | O18 | 46.8° | 156.5° |
| C2 | C1 | S1 | N20 | 165.0° | 90.0° |
| C2 | C1 | S1 | O19 | 75.9° | 23.5° |
| C1 | C2 | C3 | H2 | 178.8° | 180.0° |
| C2 | C1 | C6 | H4 | 177.8° | 180.0° |
| C1 | S1 | O18 | N20 | 115.6° | 114.1° |
| C1 | S1 | O18 | O19 | 118.7° | 123.0° |
| C1 | S1 | N20 | O19 | 115.9° | 113.5° |
| S1 | C1 | C2 | H1 | 4.5° | 0.1° |
| S1 | C1 | C6 | H4 | 5.3° | 0.2° |
| C1 | S1 | N20 | H14 | 180.0° | 0.0° |
| C1 | S1 | N20 | H15 | 60.0° | 180.0° |
| O18 | S1 | N20 | O19 | 126.8° | 132.9° |
| O18 | S1 | N20 | H14 | 62.6° | 113.6° |
| O18 | S1 | N20 | H15 | 177.4° | 66.4° |
| S1 | N20 | H14 | H15 | 120.0° | 180.0° |
| O19 | S1 | N20 | H14 | 64.2° | 113.6° |
| O19 | S1 | N20 | H15 | 55.9° | 66.4° |
| H1 | C2 | C3 | H2 | 1.2° | 0.4° |
| H3 | C5 | C6 | H4 | 0.5° | 0.1° |
| H5 | C17 | C16 | H6 | 0.6° | 0.3° |
| H6 | C16 | C15 | H13 | 0.4° | 0.0° |
| H7 | C8 | C9 | H8 | 0.5° | 0.0° |
| H9 | C11 | C12 | H10 | 1.9° | 0.5° |
