JP1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C3 | doub | 1.39Å | 1.40Å | Aromatic |
| C2 | O9 | sing | 1.36Å | 1.37Å | |
| C2 | C1 | sing | 1.39Å | 1.37Å | Aromatic |
| C3 | C4 | sing | 1.38Å | 1.40Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C5 | CL27 | sing | 1.74Å | 1.79Å | |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C15 | doub | 1.39Å | 1.39Å | Aromatic |
| C10 | O9 | sing | 1.36Å | 1.38Å | |
| C11 | C12 | doub | 1.38Å | 1.40Å | Aromatic |
| C11 | CL16 | sing | 1.74Å | 1.79Å | |
| C12 | C13 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C15 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C19 | O20 | doub | 1.22Å | 1.22Å | |
| C19 | N21 | sing | 1.35Å | 1.33Å | |
| C19 | N17 | sing | 1.35Å | 1.32Å | |
| C23 | O24 | sing | 1.43Å | 1.45Å | |
| C23 | C22 | sing | 1.53Å | 1.54Å | |
| C23 | H231 | sing | 1.09Å | 1.10Å | |
| C23 | H232 | sing | 1.09Å | 1.10Å | |
| C25 | C26 | sing | 1.53Å | 1.53Å | |
| C25 | O24 | sing | 1.43Å | 1.44Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C26 | N21 | sing | 1.47Å | 1.47Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| N21 | C22 | sing | 1.47Å | 1.47Å | |
| C22 | H221 | sing | 1.09Å | 1.10Å | |
| C22 | H222 | sing | 1.09Å | 1.10Å | |
| N17 | C13 | sing | 1.40Å | 1.35Å | |
| N17 | H17 | sing | 0.97Å | 1.00Å | |
| C13 | C14 | doub | 1.39Å | 1.40Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C1 | O7 | sing | 1.36Å | 1.35Å | |
| C1 | C6 | doub | 1.38Å | 1.39Å | Aromatic |
| O7 | HO7 | sing | 0.97Å | 0.95Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C3 | C2 | O9 | 123.1° | 120.0° |
| C3 | C2 | C1 | 119.8° | 119.9° |
| C2 | C3 | C4 | 119.6° | 120.0° |
| C2 | C3 | H3 | 120.2° | 120.0° |
| O9 | C2 | C1 | 117.1° | 120.1° |
| C2 | O9 | C10 | 120.4° | 106.8° |
| C2 | C1 | O7 | 118.6° | 120.1° |
| C2 | C1 | C6 | 121.0° | 119.9° |
| C4 | C3 | H3 | 120.2° | 120.0° |
| C3 | C4 | C5 | 119.9° | 120.1° |
| C3 | C4 | H4 | 120.0° | 119.9° |
| C5 | C4 | H4 | 120.1° | 119.9° |
| C4 | C5 | C6 | 119.8° | 120.2° |
| C4 | C5 | CL27 | 122.0° | 119.9° |
| C6 | C5 | CL27 | 118.2° | 119.9° |
| C5 | C6 | C1 | 119.9° | 119.9° |
| C5 | C6 | H6 | 120.0° | 120.0° |
| C11 | C10 | C15 | 119.0° | 120.0° |
| C11 | C10 | O9 | 121.1° | 120.0° |
| C10 | C11 | C12 | 121.7° | 120.0° |
| C10 | C11 | CL16 | 120.4° | 120.0° |
| C15 | C10 | O9 | 119.9° | 120.0° |
| C10 | C15 | C14 | 119.1° | 120.0° |
| C10 | C15 | H15 | 120.4° | 120.0° |
| C12 | C11 | CL16 | 117.9° | 120.0° |
| C11 | C12 | C13 | 119.2° | 120.0° |
| C11 | C12 | H12 | 120.4° | 120.0° |
| C13 | C12 | H12 | 120.4° | 120.1° |
| C12 | C13 | N17 | 121.9° | 120.0° |
| C12 | C13 | C14 | 119.2° | 120.0° |
| C14 | C15 | H15 | 120.4° | 120.0° |
| C15 | C14 | C13 | 121.7° | 120.0° |
| C15 | C14 | H14 | 119.1° | 120.0° |
| O20 | C19 | N21 | 122.1° | 120.0° |
| O20 | C19 | N17 | 119.9° | 120.1° |
| N21 | C19 | N17 | 118.0° | 120.0° |
| C19 | N21 | C26 | 122.6° | 121.3° |
| C19 | N21 | C22 | 121.1° | 121.3° |
| C19 | N17 | C13 | 124.4° | 120.0° |
| C19 | N17 | H17 | 117.8° | 120.0° |
| O24 | C23 | C22 | 110.0° | 109.7° |
| O24 | C23 | H231 | 109.2° | 109.4° |
| O24 | C23 | H232 | 109.3° | 109.4° |
| C23 | O24 | C25 | 113.9° | 107.7° |
| C22 | C23 | H231 | 109.2° | 109.5° |
| C22 | C23 | H232 | 109.3° | 109.3° |
| C23 | C22 | N21 | 106.0° | 108.4° |
| C23 | C22 | H221 | 111.4° | 109.7° |
| C23 | C22 | H222 | 110.6° | 109.7° |
| H231 | C23 | H232 | 109.8° | 109.5° |
| C26 | C25 | O24 | 110.1° | 109.6° |
| C26 | C25 | H251 | 109.1° | 109.4° |
| C26 | C25 | H252 | 109.3° | 109.5° |
| C25 | C26 | N21 | 106.2° | 108.1° |
| C25 | C26 | H261 | 111.3° | 109.8° |
| C25 | C26 | H262 | 110.6° | 109.7° |
| O24 | C25 | H251 | 109.1° | 109.4° |
| O24 | C25 | H252 | 109.2° | 109.5° |
| H251 | C25 | H252 | 110.0° | 109.5° |
| N21 | C26 | H261 | 111.3° | 109.7° |
| N21 | C26 | H262 | 110.6° | 109.7° |
| C26 | N21 | C22 | 116.3° | 117.5° |
| H261 | C26 | H262 | 107.0° | 109.7° |
| N21 | C22 | H221 | 111.4° | 109.8° |
| N21 | C22 | H222 | 110.6° | 109.4° |
| H221 | C22 | H222 | 106.8° | 109.8° |
| C13 | N17 | H17 | 117.8° | 120.0° |
| N17 | C13 | C14 | 118.8° | 120.0° |
| C13 | C14 | H14 | 119.1° | 119.9° |
| O7 | C1 | C6 | 120.4° | 120.1° |
| C1 | O7 | HO7 | 109.5° | 106.8° |
| C1 | C6 | H6 | 120.1° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C3 | C2 | O9 | C1 | 179.1° | 179.5° |
| C2 | C3 | C4 | H3 | 180.0° | 179.8° |
| C2 | C3 | C4 | C5 | 0.9° | 0.3° |
| C2 | C3 | C4 | H4 | 179.1° | 179.8° |
| C3 | C2 | O9 | C10 | 59.8° | 92.0° |
| C3 | C2 | C1 | O7 | 179.9° | 179.8° |
| C3 | C2 | C1 | C6 | 0.0° | 0.5° |
| O9 | C2 | C3 | C4 | 178.3° | 180.0° |
| O9 | C2 | C3 | H3 | 1.7° | 0.2° |
| C2 | O9 | C10 | C11 | 144.7° | 169.5° |
| C2 | O9 | C10 | C15 | 34.8° | 10.8° |
| O9 | C2 | C1 | O7 | 0.9° | 0.3° |
| O9 | C2 | C1 | C6 | 179.1° | 180.0° |
| C1 | C2 | C3 | C4 | 0.8° | 0.5° |
| C1 | C2 | C3 | H3 | 179.2° | 179.7° |
| C2 | C1 | C6 | C5 | 0.6° | 0.2° |
| C1 | C2 | O9 | C10 | 119.3° | 87.5° |
| C2 | C1 | O7 | C6 | 180.0° | 179.7° |
| C2 | C1 | O7 | HO7 | 66.4° | 90.2° |
| C2 | C1 | C6 | H6 | 179.4° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.3° | 0.0° |
| C3 | C4 | C5 | CL27 | 179.7° | 180.0° |
| H3 | C3 | C4 | C5 | 179.1° | 179.9° |
| H3 | C3 | C4 | H4 | 0.9° | 0.0° |
| C4 | C5 | C6 | CL27 | 180.0° | 180.0° |
| C4 | C5 | C6 | C1 | 0.4° | 0.0° |
| C4 | C5 | C6 | H6 | 179.6° | 180.0° |
| H4 | C4 | C5 | C6 | 179.7° | 179.9° |
| H4 | C4 | C5 | CL27 | 0.3° | 0.1° |
| C5 | C6 | C1 | O7 | 179.4° | 179.9° |
| C5 | C6 | C1 | H6 | 180.0° | 180.0° |
| CL27 | C5 | C6 | C1 | 179.5° | 180.0° |
| CL27 | C5 | C6 | H6 | 0.5° | 0.0° |
| C11 | C10 | C15 | O9 | 179.5° | 179.7° |
| C10 | C11 | C12 | CL16 | 180.0° | 179.5° |
| C10 | C11 | C12 | C13 | 0.6° | 0.5° |
| C10 | C11 | C12 | H12 | 179.4° | 179.7° |
| C11 | C10 | C15 | C14 | 0.4° | 0.2° |
| C11 | C10 | C15 | H15 | 179.6° | 179.7° |
| C15 | C10 | C11 | C12 | 0.4° | 0.5° |
| C15 | C10 | C11 | CL16 | 179.5° | 180.0° |
| C10 | C15 | C14 | H15 | 180.0° | 180.0° |
| C10 | C15 | C14 | C13 | 0.5° | 0.1° |
| C10 | C15 | C14 | H14 | 179.5° | 180.0° |
| O9 | C10 | C11 | C12 | 179.1° | 179.7° |
| O9 | C10 | C11 | CL16 | 1.0° | 0.3° |
| O9 | C10 | C15 | C14 | 179.1° | 180.0° |
| O9 | C10 | C15 | H15 | 0.8° | 0.0° |
| C11 | C12 | C13 | H12 | 180.0° | 179.8° |
| C11 | C12 | C13 | N17 | 179.1° | 179.7° |
| C11 | C12 | C13 | C14 | 0.7° | 0.2° |
| CL16 | C11 | C12 | C13 | 179.4° | 180.0° |
| CL16 | C11 | C12 | H12 | 0.6° | 0.2° |
| C12 | C13 | C14 | C15 | 0.7° | 0.1° |
| C12 | C13 | N17 | C19 | 41.4° | 24.5° |
| C12 | C13 | N17 | C14 | 178.4° | 179.9° |
| C12 | C13 | N17 | H17 | 138.6° | 155.5° |
| C12 | C13 | C14 | H14 | 179.4° | 180.0° |
| H12 | C12 | C13 | N17 | 0.9° | 0.1° |
| H12 | C12 | C13 | C14 | 179.3° | 180.0° |
| C15 | C14 | C13 | N17 | 179.1° | 180.0° |
| C15 | C14 | C13 | H14 | 180.0° | 179.9° |
| H15 | C15 | C14 | C13 | 179.5° | 180.0° |
| H15 | C15 | C14 | H14 | 0.4° | 0.1° |
| O20 | C19 | N21 | N17 | 178.6° | 180.0° |
| O20 | C19 | N21 | C26 | 146.1° | 4.2° |
| O20 | C19 | N21 | C22 | 33.8° | 176.1° |
| O20 | C19 | N17 | C13 | 46.8° | 7.2° |
| O20 | C19 | N17 | H17 | 133.2° | 172.8° |
| C19 | N21 | C22 | C23 | 115.3° | 133.0° |
| C19 | N21 | C26 | C25 | 163.4° | 132.9° |
| C19 | N21 | C26 | C22 | 179.9° | 179.8° |
| C19 | N21 | C26 | H261 | 42.1° | 107.4° |
| C19 | N21 | C26 | H262 | 76.6° | 13.3° |
| C19 | N21 | C22 | H221 | 123.4° | 13.1° |
| C19 | N21 | C22 | H222 | 4.7° | 107.4° |
| N21 | C19 | N17 | C13 | 134.6° | 172.8° |
| N21 | C19 | N17 | H17 | 45.4° | 7.2° |
| N17 | C19 | N21 | C26 | 35.3° | 175.8° |
| N17 | C19 | N21 | C22 | 144.8° | 3.9° |
| C19 | N17 | C13 | H17 | 180.0° | 180.0° |
| C19 | N17 | C13 | C14 | 140.1° | 155.6° |
| O24 | C23 | C22 | H231 | 119.8° | 120.1° |
| O24 | C23 | C22 | H232 | 120.0° | 120.0° |
| O24 | C23 | H231 | H232 | 119.8° | 119.9° |
| C23 | O24 | C25 | C26 | 64.8° | 68.8° |
| C23 | O24 | C25 | H251 | 175.4° | 171.2° |
| C23 | O24 | C25 | H252 | 55.2° | 51.3° |
| O24 | C23 | C22 | N21 | 46.6° | 55.6° |
| O24 | C23 | C22 | H221 | 74.7° | 175.5° |
| O24 | C23 | C22 | H222 | 166.6° | 63.8° |
| C22 | C23 | H231 | H232 | 119.9° | 119.8° |
| C22 | C23 | O24 | C25 | 13.8° | 68.6° |
| C23 | C22 | N21 | C26 | 64.9° | 46.8° |
| C23 | C22 | N21 | H221 | 121.3° | 119.9° |
| C23 | C22 | N21 | H222 | 120.0° | 119.6° |
| C23 | C22 | H221 | H222 | 121.0° | 120.7° |
| H231 | C23 | O24 | C25 | 133.6° | 171.2° |
| H231 | C23 | C22 | N21 | 73.2° | 175.7° |
| H231 | C23 | C22 | H221 | 165.5° | 64.4° |
| H231 | C23 | C22 | H222 | 46.8° | 56.3° |
| H232 | C23 | O24 | C25 | 106.2° | 51.3° |
| H232 | C23 | C22 | N21 | 166.6° | 64.4° |
| H232 | C23 | C22 | H221 | 45.3° | 55.5° |
| H232 | C23 | C22 | H222 | 73.4° | 176.2° |
| C26 | C25 | O24 | H251 | 119.7° | 120.0° |
| C26 | C25 | O24 | H252 | 120.0° | 120.1° |
| C26 | C25 | H251 | H252 | 119.8° | 120.0° |
| C25 | C26 | N21 | H261 | 121.3° | 119.7° |
| C25 | C26 | N21 | H262 | 120.0° | 119.7° |
| C25 | C26 | H261 | H262 | 120.9° | 120.7° |
| C25 | C26 | N21 | C22 | 16.8° | 46.9° |
| O24 | C25 | H251 | H252 | 119.8° | 119.9° |
| O24 | C25 | C26 | N21 | 46.9° | 55.9° |
| O24 | C25 | C26 | H261 | 74.4° | 63.8° |
| O24 | C25 | C26 | H262 | 166.9° | 175.5° |
| H251 | C25 | C26 | N21 | 166.6° | 175.8° |
| H251 | C25 | C26 | H261 | 45.3° | 56.2° |
| H251 | C25 | C26 | H262 | 73.4° | 64.5° |
| H252 | C25 | C26 | N21 | 73.1° | 64.2° |
| H252 | C25 | C26 | H261 | 165.6° | 176.1° |
| H252 | C25 | C26 | H262 | 46.9° | 55.5° |
| N21 | C26 | H261 | H262 | 120.9° | 120.6° |
| C26 | N21 | C22 | H221 | 56.5° | 166.6° |
| C26 | N21 | C22 | H222 | 175.1° | 72.8° |
| H261 | C26 | N21 | C22 | 138.0° | 72.8° |
| H262 | C26 | N21 | C22 | 103.2° | 166.5° |
| N21 | C22 | H221 | H222 | 120.9° | 120.3° |
| N17 | C13 | C14 | H14 | 0.9° | 0.1° |
| H17 | N17 | C13 | C14 | 39.9° | 24.5° |
| O7 | C1 | C6 | H6 | 0.6° | 0.0° |
| C6 | C1 | O7 | HO7 | 113.6° | 90.0° |
