GR9
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | N2 | sing | 1.47Å | 1.48Å | |
| C1 | C6 | sing | 1.53Å | 1.53Å | |
| N2 | C3 | sing | 1.47Å | 1.47Å | |
| N2 | C4 | sing | 1.47Å | 1.49Å | |
| C4 | C5 | sing | 1.53Å | 1.54Å | |
| C5 | N6 | sing | 1.47Å | 1.48Å | |
| N6 | S7 | sing | 1.66Å | 1.67Å | |
| N6 | C6 | sing | 1.47Å | 1.49Å | |
| S7 | O8 | doub | 1.42Å | 1.43Å | |
| S7 | O9 | doub | 1.42Å | 1.43Å | |
| S7 | C10 | sing | 1.76Å | 1.78Å | |
| C10 | C11 | sing | 1.38Å | 1.40Å | Aromatic |
| C10 | C15 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | C12 | doub | 1.38Å | 1.38Å | Aromatic |
| C12 | C13 | sing | 1.39Å | 1.41Å | Aromatic |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C13 | C16 | sing | 1.48Å | 1.48Å | |
| C14 | C15 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | sing | 1.40Å | 1.41Å | Aromatic |
| C16 | N21 | doub | 1.32Å | 1.34Å | Aromatic |
| C17 | N18 | doub | 1.32Å | 1.33Å | Aromatic |
| N18 | C19 | sing | 1.33Å | 1.34Å | Aromatic |
| C19 | C20 | doub | 1.41Å | 1.42Å | Aromatic |
| C19 | N31 | sing | 1.38Å | 1.38Å | |
| C20 | N21 | sing | 1.33Å | 1.34Å | Aromatic |
| C20 | C22 | sing | 1.48Å | 1.48Å | |
| C22 | O23 | doub | 1.22Å | 1.21Å | |
| C22 | N24 | sing | 1.35Å | 1.35Å | |
| N24 | C25 | sing | 1.40Å | 1.41Å | |
| C25 | C26 | sing | 1.39Å | 1.41Å | Aromatic |
| C25 | C30 | doub | 1.39Å | 1.41Å | Aromatic |
| C26 | C27 | doub | 1.38Å | 1.40Å | Aromatic |
| C27 | C28 | sing | 1.38Å | 1.39Å | Aromatic |
| C28 | N29 | doub | 1.32Å | 1.33Å | Aromatic |
| N29 | C30 | sing | 1.32Å | 1.33Å | Aromatic |
| C1 | H11C | sing | 1.09Å | 1.10Å | |
| C1 | H12C | sing | 1.09Å | 1.10Å | |
| C6 | H61C | sing | 1.09Å | 1.10Å | |
| C6 | H62C | sing | 1.09Å | 1.10Å | |
| C3 | H31C | sing | 1.09Å | 1.10Å | |
| C3 | H32C | sing | 1.09Å | 1.10Å | |
| C3 | H33C | sing | 1.09Å | 1.10Å | |
| C4 | H41C | sing | 1.09Å | 1.10Å | |
| C4 | H42C | sing | 1.09Å | 1.10Å | |
| C5 | H51C | sing | 1.09Å | 1.10Å | |
| C5 | H52C | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| N31 | H311 | sing | 0.97Å | 1.00Å | |
| N31 | H312 | sing | 0.97Å | 1.00Å | |
| N24 | H24 | sing | 0.97Å | 1.00Å | |
| C26 | H26 | sing | 1.08Å | 1.08Å | |
| C30 | H30 | sing | 1.08Å | 1.08Å | |
| C27 | H27 | sing | 1.08Å | 1.08Å | |
| C28 | H28 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N2 | C1 | C6 | 110.4° | 109.3° |
| C1 | N2 | C3 | 109.5° | 111.0° |
| C1 | N2 | C4 | 115.2° | 111.3° |
| N2 | C1 | H11C | 109.2° | 109.5° |
| N2 | C1 | H12C | 109.2° | 109.5° |
| C1 | C6 | N6 | 110.7° | 108.5° |
| C6 | C1 | H11C | 109.3° | 109.5° |
| C6 | C1 | H12C | 109.2° | 109.5° |
| C1 | C6 | H61C | 109.1° | 109.6° |
| C1 | C6 | H62C | 109.2° | 109.7° |
| C3 | N2 | C4 | 110.4° | 111.0° |
| N2 | C3 | H31C | 109.5° | 109.4° |
| N2 | C3 | H32C | 109.4° | 109.5° |
| N2 | C3 | H33C | 109.4° | 109.5° |
| N2 | C4 | C5 | 112.6° | 109.3° |
| N2 | C4 | H41C | 108.7° | 109.5° |
| N2 | C4 | H42C | 108.7° | 109.4° |
| C4 | C5 | N6 | 109.3° | 108.6° |
| C5 | C4 | H41C | 108.7° | 109.5° |
| C5 | C4 | H42C | 108.7° | 109.5° |
| C4 | C5 | H51C | 109.5° | 109.6° |
| C4 | C5 | H52C | 109.5° | 109.6° |
| C5 | N6 | S7 | 121.4° | 120.9° |
| C5 | N6 | C6 | 119.3° | 118.2° |
| N6 | C5 | H51C | 109.5° | 109.6° |
| N6 | C5 | H52C | 109.5° | 109.6° |
| S7 | N6 | C6 | 119.3° | 120.9° |
| N6 | S7 | O8 | 109.0° | 106.4° |
| N6 | S7 | O9 | 107.2° | 106.4° |
| N6 | S7 | C10 | 104.5° | 107.2° |
| N6 | C6 | H61C | 109.2° | 109.6° |
| N6 | C6 | H62C | 109.2° | 109.6° |
| O8 | S7 | O9 | 121.2° | 123.2° |
| O8 | S7 | C10 | 106.5° | 106.4° |
| O9 | S7 | C10 | 107.3° | 106.4° |
| S7 | C10 | C11 | 120.9° | 119.9° |
| S7 | C10 | C15 | 119.4° | 119.9° |
| C11 | C10 | C15 | 119.7° | 120.3° |
| C10 | C11 | C12 | 120.3° | 120.1° |
| C10 | C11 | H11 | 119.9° | 120.0° |
| C10 | C15 | C14 | 120.8° | 120.1° |
| C10 | C15 | H15 | 119.6° | 120.0° |
| C11 | C12 | C13 | 119.4° | 119.9° |
| C12 | C11 | H11 | 119.9° | 120.0° |
| C11 | C12 | H12 | 120.3° | 120.1° |
| C12 | C13 | C14 | 120.6° | 119.7° |
| C12 | C13 | C16 | 120.0° | 120.2° |
| C13 | C12 | H12 | 120.3° | 120.0° |
| C14 | C13 | C16 | 119.3° | 120.1° |
| C13 | C14 | C15 | 119.2° | 119.9° |
| C13 | C14 | H14 | 120.4° | 120.1° |
| C13 | C16 | C17 | 121.7° | 119.9° |
| C13 | C16 | N21 | 118.7° | 120.0° |
| C14 | C15 | H15 | 119.6° | 120.0° |
| C15 | C14 | H14 | 120.4° | 120.0° |
| C17 | C16 | N21 | 119.6° | 120.1° |
| C16 | C17 | N18 | 118.6° | 120.2° |
| C16 | C17 | H17 | 120.7° | 119.9° |
| C16 | N21 | C20 | 122.1° | 119.9° |
| C17 | N18 | C19 | 122.2° | 120.1° |
| N18 | C17 | H17 | 120.7° | 119.9° |
| N18 | C19 | C20 | 119.1° | 119.8° |
| N18 | C19 | N31 | 118.4° | 120.1° |
| C20 | C19 | N31 | 122.4° | 120.1° |
| C19 | C20 | N21 | 118.2° | 119.8° |
| C19 | C20 | C22 | 124.7° | 120.1° |
| C19 | N31 | H311 | 109.5° | 120.1° |
| C19 | N31 | H312 | 109.4° | 119.9° |
| N21 | C20 | C22 | 117.1° | 120.1° |
| C20 | C22 | O23 | 120.1° | 120.0° |
| C20 | C22 | N24 | 117.1° | 120.0° |
| O23 | C22 | N24 | 122.7° | 120.0° |
| C22 | N24 | C25 | 130.9° | 120.0° |
| C22 | N24 | H24 | 114.6° | 120.0° |
| N24 | C25 | C26 | 116.8° | 120.5° |
| N24 | C25 | C30 | 125.5° | 120.4° |
| C25 | N24 | H24 | 114.6° | 120.0° |
| C26 | C25 | C30 | 117.6° | 119.0° |
| C25 | C26 | C27 | 119.8° | 118.4° |
| C25 | C26 | H26 | 120.1° | 120.8° |
| C25 | C30 | N29 | 120.6° | 120.6° |
| C25 | C30 | H30 | 119.7° | 119.7° |
| C26 | C27 | C28 | 118.9° | 119.2° |
| C27 | C26 | H26 | 120.1° | 120.8° |
| C26 | C27 | H27 | 120.6° | 120.4° |
| C27 | C28 | N29 | 120.5° | 120.9° |
| C28 | C27 | H27 | 120.6° | 120.4° |
| C27 | C28 | H28 | 119.7° | 119.5° |
| C28 | N29 | C30 | 122.6° | 121.8° |
| N29 | C28 | H28 | 119.8° | 119.5° |
| N29 | C30 | H30 | 119.7° | 119.6° |
| H11C | C1 | H12C | 109.5° | 109.5° |
| H61C | C6 | H62C | 109.5° | 109.8° |
| H31C | C3 | H32C | 109.5° | 109.5° |
| H31C | C3 | H33C | 109.4° | 109.5° |
| H32C | C3 | H33C | 109.5° | 109.5° |
| H41C | C4 | H42C | 109.5° | 109.6° |
| H51C | C5 | H52C | 109.5° | 109.7° |
| H311 | N31 | H312 | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N2 | C1 | C6 | H11C | 120.1° | 119.9° |
| N2 | C1 | C6 | H12C | 120.1° | 119.9° |
| C1 | N2 | C3 | C4 | 127.8° | 124.4° |
| C1 | N2 | C4 | C5 | 54.4° | 63.1° |
| N2 | C1 | C6 | N6 | 49.5° | 53.8° |
| N2 | C1 | H11C | H12C | 119.5° | 120.0° |
| N2 | C1 | C6 | H61C | 169.7° | 173.5° |
| N2 | C1 | C6 | H62C | 70.7° | 65.9° |
| C1 | N2 | C3 | H31C | 180.0° | 60.0° |
| C1 | N2 | C3 | H32C | 60.0° | 180.0° |
| C1 | N2 | C3 | H33C | 60.0° | 59.9° |
| C1 | N2 | C4 | H41C | 174.8° | 176.9° |
| C1 | N2 | C4 | H42C | 66.1° | 56.9° |
| C6 | C1 | N2 | C3 | 179.8° | 172.7° |
| C6 | C1 | N2 | C4 | 55.1° | 63.1° |
| C1 | C6 | N6 | C5 | 49.3° | 51.2° |
| C1 | C6 | N6 | S7 | 131.7° | 128.8° |
| C1 | C6 | N6 | H61C | 120.2° | 119.7° |
| C1 | C6 | N6 | H62C | 120.2° | 119.8° |
| C6 | C1 | H11C | H12C | 119.6° | 120.1° |
| C1 | C6 | H61C | H62C | 119.4° | 120.5° |
| C3 | N2 | C4 | C5 | 179.0° | 172.7° |
| C3 | N2 | C1 | H11C | 60.0° | 67.3° |
| C3 | N2 | C1 | H12C | 59.7° | 52.7° |
| N2 | C3 | H31C | H32C | 120.0° | 119.9° |
| N2 | C3 | H31C | H33C | 120.0° | 120.0° |
| N2 | C3 | H32C | H33C | 120.0° | 120.1° |
| C3 | N2 | C4 | H41C | 60.5° | 52.7° |
| C3 | N2 | C4 | H42C | 58.5° | 67.3° |
| N2 | C4 | C5 | H41C | 120.5° | 119.9° |
| N2 | C4 | C5 | H42C | 120.5° | 119.9° |
| N2 | C4 | C5 | N6 | 46.6° | 53.8° |
| C4 | N2 | C1 | H11C | 65.1° | 56.9° |
| C4 | N2 | C1 | H12C | 175.2° | 177.0° |
| C4 | N2 | C3 | H31C | 52.2° | 64.3° |
| C4 | N2 | C3 | H32C | 172.2° | 55.6° |
| C4 | N2 | C3 | H33C | 67.8° | 175.7° |
| N2 | C4 | H41C | H42C | 118.6° | 120.0° |
| N2 | C4 | C5 | H51C | 73.3° | 65.9° |
| N2 | C4 | C5 | H52C | 166.6° | 173.5° |
| C4 | C5 | N6 | H51C | 120.0° | 119.8° |
| C4 | C5 | N6 | H52C | 120.0° | 119.7° |
| C4 | C5 | N6 | S7 | 134.1° | 128.8° |
| C4 | C5 | N6 | C6 | 46.9° | 51.2° |
| C5 | C4 | H41C | H42C | 118.6° | 120.2° |
| C4 | C5 | H51C | H52C | 120.1° | 120.4° |
| C5 | N6 | S7 | C6 | 179.0° | 179.9° |
| C5 | N6 | S7 | O8 | 28.9° | 156.5° |
| C5 | N6 | S7 | O9 | 161.7° | 23.5° |
| C5 | N6 | S7 | C10 | 84.6° | 90.0° |
| C5 | N6 | C6 | H61C | 169.5° | 170.9° |
| C5 | N6 | C6 | H62C | 70.9° | 68.6° |
| N6 | C5 | C4 | H41C | 167.1° | 173.7° |
| N6 | C5 | C4 | H42C | 73.8° | 66.1° |
| N6 | C5 | H51C | H52C | 120.1° | 120.5° |
| N6 | S7 | O8 | O9 | 125.0° | 122.9° |
| N6 | S7 | O8 | C10 | 112.2° | 114.1° |
| N6 | S7 | O9 | C10 | 111.8° | 114.1° |
| N6 | S7 | C10 | C11 | 104.1° | 90.0° |
| N6 | S7 | C10 | C15 | 74.5° | 90.2° |
| S7 | N6 | C6 | H61C | 11.5° | 9.0° |
| S7 | N6 | C6 | H62C | 108.1° | 111.5° |
| S7 | N6 | C5 | H51C | 105.9° | 111.5° |
| S7 | N6 | C5 | H52C | 14.1° | 9.1° |
| C6 | N6 | S7 | O8 | 150.1° | 23.6° |
| C6 | N6 | S7 | O9 | 17.3° | 156.5° |
| C6 | N6 | S7 | C10 | 96.4° | 90.0° |
| N6 | C6 | C1 | H11C | 70.6° | 66.1° |
| N6 | C6 | C1 | H12C | 169.6° | 173.8° |
| N6 | C6 | H61C | H62C | 119.4° | 120.4° |
| C6 | N6 | C5 | H51C | 73.0° | 68.6° |
| C6 | N6 | C5 | H52C | 166.9° | 170.9° |
| O8 | S7 | O9 | C10 | 122.4° | 123.0° |
| O8 | S7 | C10 | C11 | 140.5° | 23.6° |
| O8 | S7 | C10 | C15 | 40.8° | 156.2° |
| O9 | S7 | C10 | C11 | 9.5° | 156.5° |
| O9 | S7 | C10 | C15 | 171.9° | 23.3° |
| S7 | C10 | C11 | C15 | 178.6° | 179.8° |
| S7 | C10 | C11 | C12 | 179.8° | 180.0° |
| S7 | C10 | C15 | C14 | 179.6° | 179.8° |
| S7 | C10 | C11 | H11 | 0.1° | 0.0° |
| S7 | C10 | C15 | H15 | 0.4° | 0.1° |
| C10 | C11 | C12 | H11 | 180.0° | 180.0° |
| C10 | C11 | C12 | C13 | 2.2° | 0.0° |
| C11 | C10 | C15 | C14 | 1.8° | 0.4° |
| C11 | C10 | C15 | H15 | 178.2° | 179.7° |
| C10 | C11 | C12 | H12 | 177.8° | 180.0° |
| C15 | C10 | C11 | C12 | 1.2° | 0.2° |
| C10 | C15 | C14 | C13 | 3.3° | 0.4° |
| C10 | C15 | C14 | H15 | 180.0° | 179.8° |
| C15 | C10 | C11 | H11 | 178.8° | 179.8° |
| C10 | C15 | C14 | H14 | 176.7° | 179.7° |
| C11 | C12 | C13 | H12 | 180.0° | 179.9° |
| C11 | C12 | C13 | C14 | 3.8° | 0.1° |
| C11 | C12 | C13 | C16 | 179.4° | 180.0° |
| C12 | C13 | C14 | C16 | 175.6° | 180.0° |
| C12 | C13 | C14 | C15 | 4.4° | 0.2° |
| C12 | C13 | C16 | C17 | 157.7° | 5.0° |
| C12 | C13 | C16 | N21 | 22.4° | 175.3° |
| C13 | C12 | C11 | H11 | 177.8° | 180.0° |
| C12 | C13 | C14 | H14 | 175.6° | 180.0° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C14 | C13 | C16 | C17 | 26.7° | 175.0° |
| C14 | C13 | C16 | N21 | 153.2° | 4.7° |
| C13 | C14 | C15 | H15 | 176.6° | 179.8° |
| C14 | C13 | C12 | H12 | 176.2° | 180.0° |
| C16 | C13 | C14 | C15 | 180.0° | 179.8° |
| C13 | C16 | C17 | N21 | 179.9° | 179.7° |
| C13 | C16 | C17 | N18 | 178.1° | 180.0° |
| C13 | C16 | N21 | C20 | 178.4° | 179.8° |
| C16 | C13 | C12 | H12 | 0.6° | 0.0° |
| C16 | C13 | C14 | H14 | 0.0° | 0.1° |
| C13 | C16 | C17 | H17 | 1.9° | 0.0° |
| C16 | C17 | N18 | H17 | 180.0° | 180.0° |
| C16 | C17 | N18 | C19 | 0.3° | 0.0° |
| C17 | C16 | N21 | C20 | 1.5° | 0.5° |
| N21 | C16 | C17 | N18 | 1.8° | 0.2° |
| C16 | N21 | C20 | C19 | 0.2° | 0.5° |
| C16 | N21 | C20 | C22 | 178.5° | 179.7° |
| N21 | C16 | C17 | H17 | 178.2° | 179.7° |
| C17 | N18 | C19 | C20 | 1.5° | 0.0° |
| C17 | N18 | C19 | N31 | 178.1° | 179.9° |
| N18 | C19 | C20 | N31 | 179.5° | 179.9° |
| N18 | C19 | C20 | N21 | 1.7° | 0.3° |
| N18 | C19 | C20 | C22 | 179.9° | 180.0° |
| C19 | N18 | C17 | H17 | 179.7° | 180.0° |
| N18 | C19 | N31 | H311 | 0.0° | 25.3° |
| N18 | C19 | N31 | H312 | 120.0° | 154.7° |
| C19 | C20 | N21 | C22 | 178.3° | 179.7° |
| C19 | C20 | C22 | O23 | 5.0° | 5.2° |
| C19 | C20 | C22 | N24 | 177.2° | 174.8° |
| C20 | C19 | N31 | H311 | 179.6° | 154.6° |
| C20 | C19 | N31 | H312 | 60.5° | 25.4° |
| N31 | C19 | C20 | N21 | 177.8° | 179.8° |
| N31 | C19 | C20 | C22 | 0.4° | 0.1° |
| C19 | N31 | H311 | H312 | 120.0° | 180.0° |
| N21 | C20 | C22 | O23 | 173.2° | 174.5° |
| N21 | C20 | C22 | N24 | 4.6° | 5.4° |
| C20 | C22 | O23 | N24 | 177.6° | 179.9° |
| C20 | C22 | N24 | C25 | 179.6° | 174.7° |
| C20 | C22 | N24 | H24 | 0.4° | 5.3° |
| O23 | C22 | N24 | C25 | 2.7° | 5.2° |
| O23 | C22 | N24 | H24 | 177.3° | 174.8° |
| C22 | N24 | C25 | H24 | 180.0° | 180.0° |
| C22 | N24 | C25 | C26 | 175.7° | 32.3° |
| C22 | N24 | C25 | C30 | 6.9° | 148.0° |
| N24 | C25 | C26 | C30 | 177.6° | 179.8° |
| N24 | C25 | C26 | C27 | 178.2° | 180.0° |
| N24 | C25 | C30 | N29 | 178.1° | 179.7° |
| N24 | C25 | C26 | H26 | 1.8° | 0.0° |
| N24 | C25 | C30 | H30 | 1.9° | 0.0° |
| C25 | C26 | C27 | H26 | 180.0° | 180.0° |
| C25 | C26 | C27 | C28 | 1.1° | 0.1° |
| C26 | C25 | C30 | N29 | 0.7° | 0.5° |
| C26 | C25 | N24 | H24 | 4.3° | 147.7° |
| C26 | C25 | C30 | H30 | 179.3° | 179.7° |
| C25 | C26 | C27 | H27 | 178.9° | 179.9° |
| C30 | C25 | C26 | C27 | 0.5° | 0.2° |
| C25 | C30 | N29 | C28 | 1.5° | 0.5° |
| C25 | C30 | N29 | H30 | 180.0° | 179.7° |
| C30 | C25 | N24 | H24 | 173.1° | 32.1° |
| C30 | C25 | C26 | H26 | 179.4° | 179.8° |
| C26 | C27 | C28 | H27 | 180.0° | 179.9° |
| C26 | C27 | C28 | N29 | 1.9° | 0.1° |
| C26 | C27 | C28 | H28 | 178.2° | 180.0° |
| C27 | C28 | N29 | H28 | 180.0° | 180.0° |
| C27 | C28 | N29 | C30 | 2.1° | 0.2° |
| C28 | C27 | C26 | H26 | 178.9° | 179.9° |
| C28 | N29 | C30 | H30 | 178.5° | 179.7° |
| N29 | C28 | C27 | H27 | 178.1° | 180.0° |
| C30 | N29 | C28 | H28 | 177.9° | 179.7° |
| H11C | C1 | C6 | H61C | 49.6° | 53.6° |
| H11C | C1 | C6 | H62C | 169.2° | 174.2° |
| H12C | C1 | C6 | H61C | 70.2° | 66.5° |
| H12C | C1 | C6 | H62C | 49.4° | 54.0° |
| H31C | C3 | H32C | H33C | 120.0° | 120.0° |
| H41C | C4 | C5 | H51C | 47.1° | 54.0° |
| H41C | C4 | C5 | H52C | 73.0° | 66.5° |
| H42C | C4 | C5 | H51C | 166.2° | 174.2° |
| H42C | C4 | C5 | H52C | 46.1° | 53.7° |
| H11 | C11 | C12 | H12 | 2.2° | 0.0° |
| H15 | C15 | C14 | H14 | 3.4° | 0.1° |
| H26 | C26 | C27 | H27 | 1.1° | 0.1° |
| H27 | C27 | C28 | H28 | 1.8° | 0.1° |
