JG1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C2 | doub | 1.33Å | 1.35Å | Aromatic |
| N1 | C6 | sing | 1.32Å | 1.33Å | Aromatic |
| C7 | C2 | sing | 1.48Å | 1.40Å | Aromatic |
| C2 | C3 | sing | 1.40Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | C4 | sing | 1.39Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| N8 | C7 | doub | 1.32Å | 1.34Å | Aromatic |
| C7 | O11 | sing | 1.34Å | 1.36Å | Aromatic |
| N9 | N8 | sing | 1.29Å | 1.25Å | Aromatic |
| N9 | C10 | doub | 1.32Å | 1.33Å | Aromatic |
| C10 | C12 | sing | 1.47Å | 1.51Å | |
| C10 | O11 | sing | 1.35Å | 1.36Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.54Å | |
| C12 | O14 | doub | 1.21Å | 1.23Å | |
| C15 | C13 | sing | 1.53Å | 1.52Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C16 | C15 | sing | 1.53Å | 1.53Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C17 | C16 | sing | 1.53Å | 1.53Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C17 | C18 | sing | 1.53Å | 1.52Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C19 | C18 | sing | 1.53Å | 1.53Å | |
| C18 | H18 | sing | 1.09Å | 1.10Å | |
| C18 | H18A | sing | 1.09Å | 1.10Å | |
| C19 | C20 | sing | 1.51Å | 1.53Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C21 | C20 | doub | 1.38Å | 1.39Å | Aromatic |
| C20 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
| C24 | H24 | sing | 1.08Å | 1.08Å | |
| C25 | H25 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | N1 | C6 | 122.5° | 121.7° |
| N1 | C2 | C7 | 121.2° | 119.7° |
| N1 | C2 | C3 | 120.0° | 120.5° |
| N1 | C6 | C5 | 120.7° | 120.9° |
| N1 | C6 | H6 | 119.7° | 119.6° |
| C7 | C2 | C3 | 118.8° | 119.8° |
| C2 | C7 | N8 | 131.2° | 126.2° |
| C2 | C7 | O11 | 120.3° | 126.3° |
| C2 | C3 | C4 | 118.6° | 119.1° |
| C2 | C3 | H3 | 120.7° | 120.4° |
| C4 | C3 | H3 | 120.7° | 120.5° |
| C3 | C4 | C5 | 119.9° | 118.5° |
| C3 | C4 | H4 | 120.0° | 120.8° |
| C5 | C4 | H4 | 120.1° | 120.8° |
| C4 | C5 | C6 | 118.3° | 119.4° |
| C4 | C5 | H5 | 120.8° | 120.2° |
| C6 | C5 | H5 | 120.8° | 120.3° |
| C5 | C6 | H6 | 119.6° | 119.6° |
| N8 | C7 | O11 | 108.5° | 107.5° |
| C7 | N8 | N9 | 110.2° | 109.3° |
| C7 | O11 | C10 | 103.0° | 106.5° |
| N8 | N9 | C10 | 108.1° | 109.3° |
| N9 | C10 | C12 | 127.7° | 126.3° |
| N9 | C10 | O11 | 110.0° | 107.4° |
| C12 | C10 | O11 | 121.9° | 126.3° |
| C10 | C12 | C13 | 119.1° | 120.0° |
| C10 | C12 | O14 | 119.2° | 120.0° |
| C13 | C12 | O14 | 121.7° | 120.0° |
| C12 | C13 | C15 | 113.5° | 109.4° |
| C12 | C13 | H13 | 108.2° | 109.5° |
| C12 | C13 | H13A | 108.2° | 109.5° |
| C15 | C13 | H13 | 108.1° | 109.5° |
| C15 | C13 | H13A | 108.1° | 109.4° |
| C13 | C15 | C16 | 109.4° | 109.4° |
| C13 | C15 | H15 | 109.5° | 109.5° |
| C13 | C15 | H15A | 109.5° | 109.4° |
| H13 | C13 | H13A | 110.8° | 109.5° |
| C16 | C15 | H15 | 109.5° | 109.5° |
| C16 | C15 | H15A | 109.5° | 109.5° |
| C15 | C16 | C17 | 111.9° | 109.4° |
| C15 | C16 | H16 | 108.7° | 109.4° |
| C15 | C16 | H16A | 108.7° | 109.5° |
| H15 | C15 | H15A | 109.4° | 109.5° |
| C17 | C16 | H16 | 108.7° | 109.5° |
| C17 | C16 | H16A | 108.7° | 109.5° |
| C16 | C17 | C18 | 114.8° | 109.4° |
| C16 | C17 | H17 | 107.7° | 109.5° |
| C16 | C17 | H17A | 107.7° | 109.5° |
| H16 | C16 | H16A | 110.2° | 109.5° |
| C18 | C17 | H17 | 107.7° | 109.4° |
| C18 | C17 | H17A | 107.7° | 109.5° |
| C17 | C18 | C19 | 108.6° | 109.4° |
| C17 | C18 | H18 | 109.7° | 109.5° |
| C17 | C18 | H18A | 109.8° | 109.5° |
| H17 | C17 | H17A | 111.2° | 109.5° |
| C19 | C18 | H18 | 109.8° | 109.5° |
| C19 | C18 | H18A | 109.8° | 109.4° |
| C18 | C19 | C20 | 112.0° | 109.4° |
| C18 | C19 | H19 | 108.6° | 109.5° |
| C18 | C19 | H19A | 108.6° | 109.4° |
| H18 | C18 | H18A | 109.2° | 109.5° |
| C20 | C19 | H19 | 108.6° | 109.5° |
| C20 | C19 | H19A | 108.7° | 109.5° |
| C19 | C20 | C21 | 119.6° | 120.0° |
| C19 | C20 | C25 | 120.8° | 120.0° |
| H19 | C19 | H19A | 110.3° | 109.5° |
| C21 | C20 | C25 | 119.7° | 120.0° |
| C20 | C21 | C22 | 120.3° | 120.0° |
| C20 | C21 | H21 | 119.9° | 120.0° |
| C20 | C25 | C24 | 120.1° | 120.0° |
| C20 | C25 | H25 | 119.9° | 120.0° |
| C22 | C21 | H21 | 119.8° | 120.0° |
| C21 | C22 | C23 | 120.0° | 120.0° |
| C21 | C22 | H22 | 120.0° | 120.0° |
| C23 | C22 | H22 | 120.0° | 120.0° |
| C22 | C23 | C24 | 119.7° | 120.0° |
| C22 | C23 | H23 | 120.2° | 120.0° |
| C24 | C23 | H23 | 120.1° | 120.0° |
| C23 | C24 | C25 | 120.2° | 120.0° |
| C23 | C24 | H24 | 119.9° | 120.0° |
| C25 | C24 | H24 | 119.9° | 120.1° |
| C24 | C25 | H25 | 120.0° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N1 | C2 | C7 | C3 | 178.8° | 180.0° |
| N1 | C2 | C3 | C4 | 1.4° | 0.0° |
| N1 | C2 | C3 | H3 | 178.6° | 180.0° |
| C2 | N1 | C6 | C5 | 1.1° | 0.0° |
| C2 | N1 | C6 | H6 | 178.9° | 180.0° |
| N1 | C2 | C7 | N8 | 2.1° | 179.7° |
| N1 | C2 | C7 | O11 | 178.4° | 0.0° |
| C6 | N1 | C2 | C7 | 179.5° | 180.0° |
| C6 | N1 | C2 | C3 | 1.8° | 0.0° |
| N1 | C6 | C5 | C4 | 0.1° | 0.0° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| N1 | C6 | C5 | H5 | 179.9° | 180.0° |
| C7 | C2 | C3 | C4 | 179.8° | 180.0° |
| C7 | C2 | C3 | H3 | 0.2° | 0.0° |
| C2 | C7 | N8 | O11 | 179.6° | 179.7° |
| C2 | C7 | N8 | N9 | 179.1° | 180.0° |
| C2 | C7 | O11 | C10 | 178.3° | 179.8° |
| C2 | C3 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 0.4° | 0.0° |
| C2 | C3 | C4 | H4 | 179.6° | 180.0° |
| C3 | C2 | C7 | N8 | 176.7° | 0.3° |
| C3 | C2 | C7 | O11 | 2.8° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.2° | 0.0° |
| C3 | C4 | C5 | H5 | 179.8° | 180.0° |
| H3 | C3 | C4 | C5 | 179.5° | 180.0° |
| H3 | C3 | C4 | H4 | 0.5° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 179.9° | 180.0° |
| H4 | C4 | C5 | C6 | 179.8° | 180.0° |
| H4 | C4 | C5 | H5 | 0.2° | 0.0° |
| H5 | C5 | C6 | H6 | 0.1° | 0.0° |
| C7 | N8 | N9 | C10 | 3.0° | 0.0° |
| N8 | C7 | O11 | C10 | 2.1° | 0.4° |
| O11 | C7 | N8 | N9 | 0.5° | 0.3° |
| C7 | O11 | C10 | N9 | 3.9° | 0.4° |
| C7 | O11 | C10 | C12 | 177.1° | 179.8° |
| N8 | N9 | C10 | C12 | 177.2° | 180.0° |
| N8 | N9 | C10 | O11 | 4.4° | 0.2° |
| N9 | C10 | C12 | O11 | 172.0° | 179.7° |
| N9 | C10 | C12 | C13 | 4.4° | 0.1° |
| N9 | C10 | C12 | O14 | 176.2° | 180.0° |
| C10 | C12 | C13 | O14 | 179.4° | 180.0° |
| C10 | C12 | C13 | C15 | 168.3° | 180.0° |
| C10 | C12 | C13 | H13 | 48.4° | 60.1° |
| C10 | C12 | C13 | H13A | 71.7° | 60.1° |
| O11 | C10 | C12 | C13 | 167.6° | 179.7° |
| O11 | C10 | C12 | O14 | 11.8° | 0.3° |
| C12 | C13 | C15 | H13 | 120.0° | 120.0° |
| C12 | C13 | C15 | H13A | 120.0° | 119.9° |
| C12 | C13 | H13 | H13A | 118.4° | 120.1° |
| C12 | C13 | C15 | C16 | 178.0° | 180.0° |
| C12 | C13 | C15 | H15 | 58.0° | 59.9° |
| C12 | C13 | C15 | H15A | 62.0° | 60.0° |
| O14 | C12 | C13 | C15 | 12.2° | 0.0° |
| O14 | C12 | C13 | H13 | 132.2° | 120.0° |
| O14 | C12 | C13 | H13A | 107.7° | 119.9° |
| C15 | C13 | H13 | H13A | 118.3° | 119.9° |
| C13 | C15 | C16 | H15 | 120.0° | 120.0° |
| C13 | C15 | C16 | H15A | 120.0° | 119.9° |
| C13 | C15 | H15 | H15A | 120.0° | 119.9° |
| C13 | C15 | C16 | C17 | 176.1° | 180.0° |
| C13 | C15 | C16 | H16 | 56.1° | 60.0° |
| C13 | C15 | C16 | H16A | 63.9° | 60.0° |
| H13 | C13 | C15 | C16 | 62.0° | 60.0° |
| H13 | C13 | C15 | H15 | 178.0° | 180.0° |
| H13 | C13 | C15 | H15A | 58.0° | 60.0° |
| H13A | C13 | C15 | C16 | 58.0° | 60.1° |
| H13A | C13 | C15 | H15 | 62.0° | 60.0° |
| H13A | C13 | C15 | H15A | 178.0° | 180.0° |
| C16 | C15 | H15 | H15A | 120.0° | 120.0° |
| C15 | C16 | C17 | H16 | 120.0° | 119.9° |
| C15 | C16 | C17 | H16A | 120.0° | 120.0° |
| C15 | C16 | H16 | H16A | 119.0° | 120.0° |
| C15 | C16 | C17 | C18 | 59.1° | 180.0° |
| C15 | C16 | C17 | H17 | 60.8° | 60.1° |
| C15 | C16 | C17 | H17A | 179.2° | 60.0° |
| H15 | C15 | C16 | C17 | 63.8° | 60.0° |
| H15 | C15 | C16 | H16 | 176.2° | 180.0° |
| H15 | C15 | C16 | H16A | 56.2° | 60.0° |
| H15A | C15 | C16 | C17 | 56.1° | 60.0° |
| H15A | C15 | C16 | H16 | 63.9° | 59.9° |
| H15A | C15 | C16 | H16A | 176.1° | 179.9° |
| C17 | C16 | H16 | H16A | 119.0° | 120.1° |
| C16 | C17 | C18 | H17 | 120.0° | 120.0° |
| C16 | C17 | C18 | H17A | 120.0° | 120.0° |
| C16 | C17 | H17 | H17A | 117.8° | 120.1° |
| C16 | C17 | C18 | C19 | 179.7° | 180.0° |
| C16 | C17 | C18 | H18 | 60.3° | 60.0° |
| C16 | C17 | C18 | H18A | 59.7° | 60.0° |
| H16 | C16 | C17 | C18 | 179.2° | 60.1° |
| H16 | C16 | C17 | H17 | 59.2° | 180.0° |
| H16 | C16 | C17 | H17A | 60.8° | 59.9° |
| H16A | C16 | C17 | C18 | 60.8° | 60.0° |
| H16A | C16 | C17 | H17 | 179.2° | 59.9° |
| H16A | C16 | C17 | H17A | 59.2° | 180.0° |
| C18 | C17 | H17 | H17A | 117.8° | 120.0° |
| C17 | C18 | C19 | H18 | 120.0° | 120.1° |
| C17 | C18 | C19 | H18A | 120.0° | 120.0° |
| C17 | C18 | H18 | H18A | 120.4° | 120.0° |
| C17 | C18 | C19 | C20 | 179.2° | 180.0° |
| C17 | C18 | C19 | H19 | 59.2° | 60.0° |
| C17 | C18 | C19 | H19A | 60.7° | 60.1° |
| H17 | C17 | C18 | C19 | 59.7° | 60.0° |
| H17 | C17 | C18 | H18 | 179.7° | 180.0° |
| H17 | C17 | C18 | H18A | 60.2° | 59.9° |
| H17A | C17 | C18 | C19 | 60.3° | 60.0° |
| H17A | C17 | C18 | H18 | 59.7° | 60.0° |
| H17A | C17 | C18 | H18A | 179.8° | 179.9° |
| C19 | C18 | H18 | H18A | 120.4° | 119.9° |
| C18 | C19 | C20 | H19 | 120.0° | 120.0° |
| C18 | C19 | C20 | H19A | 120.0° | 119.9° |
| C18 | C19 | H19 | H19A | 118.9° | 119.9° |
| C18 | C19 | C20 | C21 | 137.0° | 89.7° |
| C18 | C19 | C20 | C25 | 42.6° | 90.0° |
| H18 | C18 | C19 | C20 | 60.8° | 59.9° |
| H18 | C18 | C19 | H19 | 179.2° | 180.0° |
| H18 | C18 | C19 | H19A | 59.2° | 60.0° |
| H18A | C18 | C19 | C20 | 59.2° | 60.0° |
| H18A | C18 | C19 | H19 | 60.8° | 60.0° |
| H18A | C18 | C19 | H19A | 179.3° | 180.0° |
| C20 | C19 | H19 | H19A | 119.0° | 120.1° |
| C19 | C20 | C21 | C25 | 179.6° | 179.8° |
| C19 | C20 | C21 | C22 | 179.8° | 180.0° |
| C19 | C20 | C21 | H21 | 0.2° | 0.0° |
| C19 | C20 | C25 | C24 | 179.7° | 179.7° |
| C19 | C20 | C25 | H25 | 0.3° | 0.0° |
| H19 | C19 | C20 | C21 | 17.0° | 150.3° |
| H19 | C19 | C20 | C25 | 162.6° | 29.9° |
| H19A | C19 | C20 | C21 | 103.0° | 30.2° |
| H19A | C19 | C20 | C25 | 77.4° | 150.1° |
| C20 | C21 | C22 | H21 | 180.0° | 179.9° |
| C20 | C21 | C22 | C23 | 0.6° | 0.0° |
| C20 | C21 | C22 | H22 | 179.4° | 179.9° |
| C21 | C20 | C25 | C24 | 0.1° | 0.5° |
| C21 | C20 | C25 | H25 | 179.9° | 179.8° |
| C25 | C20 | C21 | C22 | 0.6° | 0.3° |
| C25 | C20 | C21 | H21 | 179.4° | 179.8° |
| C20 | C25 | C24 | C23 | 0.4° | 0.4° |
| C20 | C25 | C24 | H25 | 180.0° | 179.8° |
| C20 | C25 | C24 | H24 | 179.6° | 179.7° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.2° | 0.1° |
| C21 | C22 | C23 | H23 | 179.8° | 180.0° |
| H21 | C21 | C22 | C23 | 179.4° | 179.9° |
| H21 | C21 | C22 | H22 | 0.6° | 0.0° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.3° | 0.1° |
| C22 | C23 | C24 | H24 | 179.7° | 180.0° |
| H22 | C22 | C23 | C24 | 179.8° | 180.0° |
| H22 | C22 | C23 | H23 | 0.2° | 0.1° |
| C23 | C24 | C25 | H24 | 180.0° | 179.9° |
| C23 | C24 | C25 | H25 | 179.7° | 179.8° |
| H23 | C23 | C24 | C25 | 179.7° | 179.8° |
| H23 | C23 | C24 | H24 | 0.3° | 0.1° |
| H24 | C24 | C25 | H25 | 0.4° | 0.1° |
