JG2
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C6 | N1 | doub | 1.32Å | 1.32Å | Aromatic |
| C2 | N1 | sing | 1.33Å | 1.35Å | Aromatic |
| C12 | O1 | sing | 1.43Å | 1.44Å | |
| O1 | HO1 | sing | 0.97Å | 0.95Å | |
| C3 | C2 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C7 | sing | 1.48Å | 1.39Å | |
| C4 | C3 | sing | 1.38Å | 1.39Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | O11 | sing | 1.35Å | 1.37Å | Aromatic |
| C7 | N8 | doub | 1.31Å | 1.32Å | Aromatic |
| N8 | N9 | sing | 1.29Å | 1.23Å | Aromatic |
| C10 | N9 | doub | 1.30Å | 1.32Å | Aromatic |
| O11 | C10 | sing | 1.34Å | 1.35Å | Aromatic |
| C10 | C12 | sing | 1.51Å | 1.52Å | |
| O14 | C12 | sing | 1.43Å | 1.44Å | |
| C13 | C12 | sing | 1.53Å | 1.54Å | |
| C13 | C15 | sing | 1.53Å | 1.54Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| O14 | HO14 | sing | 0.97Å | 0.95Å | |
| C16 | C15 | sing | 1.53Å | 1.54Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | sing | 1.09Å | 1.10Å | |
| C17 | C16 | sing | 1.53Å | 1.52Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C18 | C17 | sing | 1.53Å | 1.53Å | |
| 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 | |
| C20 | C19 | sing | 1.51Å | 1.53Å | |
| C19 | H19 | sing | 1.09Å | 1.10Å | |
| C19 | H19A | sing | 1.09Å | 1.10Å | |
| C21 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C25 | sing | 1.38Å | 1.39Å | Aromatic |
| C22 | C21 | 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 | 1.40Å | Aromatic |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | C25 | 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) |
| C6 | N1 | C2 | 121.3° | 121.6° |
| N1 | C6 | C5 | 120.5° | 120.9° |
| N1 | C6 | H6 | 119.8° | 119.5° |
| N1 | C2 | C3 | 121.0° | 120.5° |
| N1 | C2 | C7 | 118.6° | 119.7° |
| C12 | O1 | HO1 | 109.5° | 114.0° |
| O1 | C12 | C10 | 111.0° | 109.5° |
| O1 | C12 | O14 | 110.4° | 109.5° |
| O1 | C12 | C13 | 109.2° | 109.4° |
| C3 | C2 | C7 | 120.4° | 119.8° |
| C2 | C3 | C4 | 118.7° | 119.1° |
| C2 | C3 | H3 | 120.7° | 120.4° |
| C2 | C7 | O11 | 124.6° | 126.4° |
| C2 | C7 | N8 | 126.5° | 126.3° |
| C4 | C3 | H3 | 120.6° | 120.5° |
| C3 | C4 | C5 | 118.7° | 118.5° |
| C3 | C4 | H4 | 120.6° | 120.7° |
| C5 | C4 | H4 | 120.7° | 120.8° |
| C4 | C5 | C6 | 119.8° | 119.4° |
| C4 | C5 | H5 | 120.1° | 120.3° |
| C6 | C5 | H5 | 120.1° | 120.3° |
| C5 | C6 | H6 | 119.8° | 119.6° |
| O11 | C7 | N8 | 108.9° | 107.2° |
| C7 | O11 | C10 | 102.4° | 106.4° |
| C7 | N8 | N9 | 109.6° | 109.2° |
| N8 | N9 | C10 | 109.5° | 109.5° |
| N9 | C10 | O11 | 109.5° | 107.7° |
| N9 | C10 | C12 | 124.1° | 126.2° |
| O11 | C10 | C12 | 126.3° | 126.1° |
| C10 | C12 | O14 | 106.3° | 109.5° |
| C10 | C12 | C13 | 109.7° | 109.4° |
| O14 | C12 | C13 | 110.3° | 109.5° |
| C12 | O14 | HO14 | 109.5° | 114.0° |
| C12 | C13 | C15 | 112.2° | 109.4° |
| C12 | C13 | H13 | 108.6° | 109.4° |
| C12 | C13 | H13A | 108.6° | 109.5° |
| C15 | C13 | H13 | 108.6° | 109.5° |
| C15 | C13 | H13A | 108.6° | 109.5° |
| C13 | C15 | C16 | 111.7° | 109.5° |
| C13 | C15 | H15 | 108.7° | 109.5° |
| C13 | C15 | H15A | 108.7° | 109.5° |
| H13 | C13 | H13A | 110.4° | 109.5° |
| C16 | C15 | H15 | 108.7° | 109.5° |
| C16 | C15 | H15A | 108.7° | 109.4° |
| C15 | C16 | C17 | 110.7° | 109.5° |
| C15 | C16 | H16 | 109.1° | 109.5° |
| C15 | C16 | H16A | 109.1° | 109.5° |
| H15 | C15 | H15A | 110.2° | 109.5° |
| C17 | C16 | H16 | 109.1° | 109.5° |
| C17 | C16 | H16A | 109.1° | 109.5° |
| C16 | C17 | C18 | 114.6° | 109.5° |
| C16 | C17 | H17 | 107.8° | 109.5° |
| C16 | C17 | H17A | 107.8° | 109.5° |
| H16 | C16 | H16A | 109.8° | 109.5° |
| C18 | C17 | H17 | 107.8° | 109.5° |
| C18 | C17 | H17A | 107.8° | 109.5° |
| C17 | C18 | C19 | 105.9° | 109.5° |
| C17 | C18 | H18 | 110.7° | 109.5° |
| C17 | C18 | H18A | 110.7° | 109.5° |
| H17 | C17 | H17A | 111.1° | 109.5° |
| C19 | C18 | H18 | 110.7° | 109.5° |
| C19 | C18 | H18A | 110.7° | 109.5° |
| C18 | C19 | C20 | 116.6° | 109.5° |
| C18 | C19 | H19 | 107.1° | 109.5° |
| C18 | C19 | H19A | 107.1° | 109.5° |
| H18 | C18 | H18A | 108.2° | 109.5° |
| C20 | C19 | H19 | 107.2° | 109.5° |
| C20 | C19 | H19A | 107.2° | 109.5° |
| C19 | C20 | C21 | 118.9° | 120.0° |
| C19 | C20 | C25 | 120.6° | 120.0° |
| H19 | C19 | H19A | 111.7° | 109.5° |
| C21 | C20 | C25 | 120.4° | 120.0° |
| C20 | C21 | C22 | 120.3° | 120.0° |
| C20 | C21 | H21 | 119.8° | 120.0° |
| C20 | C25 | C24 | 119.3° | 120.0° |
| C20 | C25 | H25 | 120.4° | 120.0° |
| C22 | C21 | H21 | 119.9° | 120.0° |
| C21 | C22 | C23 | 119.4° | 120.0° |
| C21 | C22 | H22 | 120.3° | 120.0° |
| C23 | C22 | H22 | 120.3° | 120.0° |
| C22 | C23 | C24 | 120.3° | 120.0° |
| C22 | C23 | H23 | 119.8° | 120.0° |
| C24 | C23 | H23 | 119.8° | 120.1° |
| C23 | C24 | C25 | 120.3° | 120.0° |
| C23 | C24 | H24 | 119.9° | 120.0° |
| C25 | C24 | H24 | 119.8° | 120.0° |
| C24 | C25 | H25 | 120.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | C2 | C3 | 0.2° | 0.1° |
| C6 | N1 | C2 | C7 | 179.3° | 180.0° |
| N1 | C6 | C5 | C4 | 0.0° | 0.0° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| N1 | C6 | C5 | H5 | 180.0° | 180.0° |
| N1 | C2 | C3 | C7 | 179.1° | 179.9° |
| N1 | C2 | C3 | C4 | 0.3° | 0.1° |
| N1 | C2 | C3 | H3 | 179.8° | 180.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.0° |
| C2 | N1 | C6 | H6 | 179.9° | 180.0° |
| N1 | C2 | C7 | O11 | 178.7° | 0.0° |
| N1 | C2 | C7 | N8 | 0.2° | 179.6° |
| O1 | C12 | C10 | N9 | 32.4° | 60.0° |
| O1 | C12 | C10 | O11 | 147.4° | 119.7° |
| O1 | C12 | C10 | O14 | 120.0° | 120.1° |
| O1 | C12 | C10 | C13 | 120.7° | 119.9° |
| O1 | C12 | O14 | C13 | 120.8° | 120.0° |
| O1 | C12 | C13 | C15 | 54.8° | 60.0° |
| O1 | C12 | C13 | H13 | 174.7° | 180.0° |
| O1 | C12 | C13 | H13A | 65.2° | 60.0° |
| O1 | C12 | O14 | HO14 | 180.0° | 180.0° |
| HO1 | O1 | C12 | C10 | 180.0° | 59.9° |
| HO1 | O1 | C12 | O14 | 62.4° | 180.0° |
| HO1 | O1 | C12 | C13 | 59.0° | 60.0° |
| C2 | C3 | C4 | H3 | 180.0° | 179.9° |
| C2 | C3 | C4 | C5 | 0.2° | 0.1° |
| C2 | C3 | C4 | H4 | 179.8° | 180.0° |
| C3 | C2 | C7 | O11 | 0.4° | 179.9° |
| C3 | C2 | C7 | N8 | 179.3° | 0.3° |
| C7 | C2 | C3 | C4 | 179.4° | 180.0° |
| C7 | C2 | C3 | H3 | 0.6° | 0.1° |
| C2 | C7 | O11 | N8 | 179.0° | 179.7° |
| C2 | C7 | N8 | N9 | 179.5° | 180.0° |
| C2 | C7 | O11 | C10 | 179.1° | 179.9° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 180.0° | 180.0° |
| H3 | C3 | C4 | C5 | 179.8° | 180.0° |
| H3 | C3 | C4 | H4 | 0.2° | 0.1° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| H4 | C4 | C5 | C6 | 179.9° | 180.0° |
| H4 | C4 | C5 | H5 | 0.0° | 0.0° |
| H5 | C5 | C6 | H6 | 0.0° | 0.0° |
| O11 | C7 | N8 | N9 | 0.5° | 0.3° |
| C7 | O11 | C10 | N9 | 0.3° | 0.4° |
| C7 | O11 | C10 | C12 | 179.8° | 179.9° |
| C7 | N8 | N9 | C10 | 0.7° | 0.1° |
| N8 | C7 | O11 | C10 | 0.1° | 0.4° |
| N8 | N9 | C10 | O11 | 0.6° | 0.2° |
| N8 | N9 | C10 | C12 | 179.5° | 180.0° |
| N9 | C10 | O11 | C12 | 179.9° | 179.8° |
| N9 | C10 | C12 | O14 | 87.6° | 180.0° |
| N9 | C10 | C12 | C13 | 153.2° | 59.9° |
| O11 | C10 | C12 | O14 | 92.6° | 0.3° |
| O11 | C10 | C12 | C13 | 26.7° | 120.3° |
| C10 | C12 | O14 | C13 | 118.8° | 120.0° |
| C10 | C12 | C13 | C15 | 176.6° | 180.0° |
| C10 | C12 | C13 | H13 | 63.5° | 60.1° |
| C10 | C12 | C13 | H13A | 56.6° | 60.0° |
| C10 | C12 | O14 | HO14 | 59.6° | 60.0° |
| O14 | C12 | C13 | C15 | 66.7° | 60.0° |
| O14 | C12 | C13 | H13 | 53.3° | 60.0° |
| O14 | C12 | C13 | H13A | 173.3° | 180.0° |
| C12 | C13 | C15 | H13 | 120.0° | 119.9° |
| C12 | C13 | C15 | H13A | 120.0° | 120.0° |
| C12 | C13 | H13 | H13A | 118.9° | 120.0° |
| C13 | C12 | O14 | HO14 | 59.3° | 60.0° |
| C12 | C13 | C15 | C16 | 179.6° | 180.0° |
| C12 | C13 | C15 | H15 | 60.4° | 60.0° |
| C12 | C13 | C15 | H15A | 59.6° | 60.0° |
| C15 | C13 | H13 | H13A | 118.9° | 120.0° |
| C13 | C15 | C16 | H15 | 120.0° | 120.0° |
| C13 | C15 | C16 | H15A | 120.0° | 120.0° |
| C13 | C15 | H15 | H15A | 119.1° | 120.1° |
| C13 | C15 | C16 | C17 | 64.7° | 180.0° |
| C13 | C15 | C16 | H16 | 55.3° | 60.0° |
| C13 | C15 | C16 | H16A | 175.3° | 60.0° |
| H13 | C13 | C15 | C16 | 59.6° | 60.0° |
| H13 | C13 | C15 | H15 | 179.6° | 180.0° |
| H13 | C13 | C15 | H15A | 60.4° | 59.9° |
| H13A | C13 | C15 | C16 | 60.4° | 60.0° |
| H13A | C13 | C15 | H15 | 59.6° | 60.0° |
| H13A | C13 | C15 | H15A | 179.6° | 180.0° |
| C16 | C15 | H15 | H15A | 119.1° | 119.9° |
| C15 | C16 | C17 | H16 | 120.0° | 120.0° |
| C15 | C16 | C17 | H16A | 120.0° | 120.0° |
| C15 | C16 | H16 | H16A | 119.5° | 120.0° |
| C15 | C16 | C17 | C18 | 176.9° | 180.0° |
| C15 | C16 | C17 | H17 | 63.1° | 60.0° |
| C15 | C16 | C17 | H17A | 56.9° | 60.0° |
| H15 | C15 | C16 | C17 | 175.3° | 60.0° |
| H15 | C15 | C16 | H16 | 64.7° | 180.0° |
| H15 | C15 | C16 | H16A | 55.2° | 60.0° |
| H15A | C15 | C16 | C17 | 55.3° | 60.0° |
| H15A | C15 | C16 | H16 | 175.3° | 60.0° |
| H15A | C15 | C16 | H16A | 64.7° | 180.0° |
| C17 | C16 | H16 | H16A | 119.5° | 120.0° |
| C16 | C17 | C18 | H17 | 120.0° | 120.0° |
| C16 | C17 | C18 | H17A | 120.0° | 120.0° |
| C16 | C17 | H17 | H17A | 117.9° | 120.0° |
| C16 | C17 | C18 | C19 | 178.0° | 180.0° |
| C16 | C17 | C18 | H18 | 62.0° | 60.0° |
| C16 | C17 | C18 | H18A | 58.0° | 60.0° |
| H16 | C16 | C17 | C18 | 56.9° | 60.0° |
| H16 | C16 | C17 | H17 | 176.9° | 180.0° |
| H16 | C16 | C17 | H17A | 63.1° | 60.0° |
| H16A | C16 | C17 | C18 | 63.1° | 60.0° |
| H16A | C16 | C17 | H17 | 56.9° | 60.0° |
| H16A | C16 | C17 | H17A | 177.0° | 180.0° |
| C18 | C17 | H17 | H17A | 117.9° | 120.0° |
| C17 | C18 | C19 | H18 | 120.0° | 120.0° |
| C17 | C18 | C19 | H18A | 120.0° | 120.0° |
| C17 | C18 | H18 | H18A | 121.5° | 120.0° |
| C17 | C18 | C19 | C20 | 174.2° | 180.0° |
| C17 | C18 | C19 | H19 | 65.8° | 60.0° |
| C17 | C18 | C19 | H19A | 54.2° | 60.0° |
| H17 | C17 | C18 | C19 | 58.0° | 60.0° |
| H17 | C17 | C18 | H18 | 178.0° | 180.0° |
| H17 | C17 | C18 | H18A | 62.0° | 60.0° |
| H17A | C17 | C18 | C19 | 62.0° | 60.0° |
| H17A | C17 | C18 | H18 | 58.0° | 60.0° |
| H17A | C17 | C18 | H18A | 178.0° | 180.0° |
| C19 | C18 | H18 | H18A | 121.4° | 120.0° |
| C18 | C19 | C20 | H19 | 120.0° | 120.0° |
| C18 | C19 | C20 | H19A | 120.0° | 120.0° |
| C18 | C19 | H19 | H19A | 117.0° | 120.0° |
| C18 | C19 | C20 | C21 | 163.0° | 89.7° |
| C18 | C19 | C20 | C25 | 21.6° | 89.9° |
| H18 | C18 | C19 | C20 | 54.2° | 60.0° |
| H18 | C18 | C19 | H19 | 174.2° | 180.0° |
| H18 | C18 | C19 | H19A | 65.8° | 60.0° |
| H18A | C18 | C19 | C20 | 65.8° | 60.0° |
| H18A | C18 | C19 | H19 | 54.2° | 60.0° |
| H18A | C18 | C19 | H19A | 174.2° | NaN° |
| C20 | C19 | H19 | H19A | 117.1° | 120.0° |
| C19 | C20 | C21 | C25 | 175.4° | 179.7° |
| C19 | C20 | C21 | C22 | 177.8° | 180.0° |
| C19 | C20 | C21 | H21 | 2.2° | 0.0° |
| C19 | C20 | C25 | C24 | 177.7° | 179.8° |
| C19 | C20 | C25 | H25 | 2.3° | 0.1° |
| H19 | C19 | C20 | C21 | 43.0° | 150.3° |
| H19 | C19 | C20 | C25 | 141.6° | 30.1° |
| H19A | C19 | C20 | C21 | 77.0° | 30.3° |
| H19A | C19 | C20 | C25 | 98.4° | 150.1° |
| C20 | C21 | C22 | H21 | 180.0° | 180.0° |
| C20 | C21 | C22 | C23 | 1.3° | 0.0° |
| C20 | C21 | C22 | H22 | 178.7° | 179.9° |
| C21 | C20 | C25 | C24 | 2.4° | 0.6° |
| C21 | C20 | C25 | H25 | 177.6° | 179.8° |
| C25 | C20 | C21 | C22 | 2.4° | 0.3° |
| C25 | C20 | C21 | H21 | 177.6° | 179.7° |
| C20 | C25 | C24 | C23 | 1.2° | 0.5° |
| C20 | C25 | C24 | H25 | 180.0° | 179.7° |
| C20 | C25 | C24 | H24 | 178.8° | 179.6° |
| C21 | C22 | C23 | H22 | 180.0° | 179.9° |
| C21 | C22 | C23 | C24 | 0.2° | 0.1° |
| C21 | C22 | C23 | H23 | 179.8° | 179.9° |
| H21 | C21 | C22 | C23 | 178.7° | 180.0° |
| H21 | C21 | C22 | H22 | 1.3° | 0.1° |
| C22 | C23 | C24 | H23 | 180.0° | 179.9° |
| C22 | C23 | C24 | C25 | 0.2° | 0.1° |
| C22 | C23 | C24 | H24 | 179.9° | 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 | 178.8° | 179.9° |
| H23 | C23 | C24 | C25 | 179.8° | 179.8° |
| H23 | C23 | C24 | H24 | 0.2° | 0.1° |
| H24 | C24 | C25 | H25 | 1.2° | 0.1° |
