JMP
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C8 | N | sing | 1.35Å | 1.35Å | |
| N | C9 | sing | 1.40Å | 1.36Å | |
| N | HN | sing | 0.97Å | 1.00Å | |
| O4 | C1 | doub | 1.21Å | 1.22Å | |
| C1 | O3 | sing | 1.35Å | 1.33Å | |
| C1 | C2 | sing | 1.48Å | 1.50Å | |
| O1 | C8 | doub | 1.22Å | 1.22Å | |
| C2 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.41Å | 1.50Å | Aromatic |
| C15 | O2 | sing | 1.43Å | 1.44Å | |
| O2 | C11 | sing | 1.36Å | 1.38Å | |
| C8 | C3 | sing | 1.48Å | 1.51Å | |
| C3 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| O3 | HO3 | sing | 0.97Å | 0.95Å | |
| C4 | C5 | sing | 1.38Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C7 | C6 | sing | 1.38Å | 1.39Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C10 | C9 | doub | 1.39Å | 1.40Å | Aromatic |
| C9 | C14 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | C11 | sing | 1.39Å | 1.40Å | Aromatic |
| C10 | H10 | sing | 1.08Å | 1.08Å | |
| C11 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C12 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C12 | H12 | sing | 1.08Å | 1.08Å | |
| C14 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C16 | C15 | sing | 1.53Å | 1.52Å | |
| C15 | C17 | sing | 1.53Å | 1.52Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H16A | sing | 1.09Å | 1.10Å | |
| C16 | H16B | sing | 1.09Å | 1.10Å | |
| C17 | H17 | sing | 1.09Å | 1.10Å | |
| C17 | H17A | sing | 1.09Å | 1.10Å | |
| C17 | H17B | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C8 | N | C9 | 125.8° | 119.9° |
| C8 | N | HN | 117.1° | 120.0° |
| N | C8 | O1 | 123.3° | 120.0° |
| N | C8 | C3 | 118.3° | 120.0° |
| C9 | N | HN | 117.1° | 120.0° |
| N | C9 | C10 | 119.6° | 120.0° |
| N | C9 | C14 | 121.3° | 120.1° |
| O4 | C1 | O3 | 119.1° | 120.0° |
| O4 | C1 | C2 | 120.8° | 120.1° |
| O3 | C1 | C2 | 120.1° | 119.9° |
| C1 | O3 | HO3 | 109.5° | 116.9° |
| C1 | C2 | C7 | 118.3° | 120.2° |
| C1 | C2 | C3 | 122.6° | 120.2° |
| O1 | C8 | C3 | 118.3° | 120.0° |
| C7 | C2 | C3 | 119.1° | 119.6° |
| C2 | C7 | C6 | 120.1° | 120.0° |
| C2 | C7 | H7 | 119.9° | 120.0° |
| C2 | C3 | C8 | 122.5° | 120.2° |
| C2 | C3 | C4 | 118.4° | 119.6° |
| C15 | O2 | C11 | 123.2° | 117.0° |
| O2 | C15 | C16 | 110.9° | 109.5° |
| O2 | C15 | C17 | 110.5° | 109.5° |
| O2 | C15 | H15 | 107.7° | 109.5° |
| O2 | C11 | C10 | 120.5° | 120.0° |
| O2 | C11 | C12 | 120.4° | 120.0° |
| C8 | C3 | C4 | 119.1° | 120.2° |
| C3 | C4 | C5 | 120.3° | 120.0° |
| C3 | C4 | H4 | 119.8° | 120.0° |
| C5 | C4 | H4 | 119.9° | 120.0° |
| C4 | C5 | C6 | 121.2° | 120.4° |
| C4 | C5 | H5 | 119.4° | 119.8° |
| C6 | C5 | H5 | 119.4° | 119.8° |
| C5 | C6 | C7 | 121.0° | 120.4° |
| C5 | C6 | H6 | 119.5° | 119.8° |
| C7 | C6 | H6 | 119.5° | 119.8° |
| C6 | C7 | H7 | 120.0° | 120.0° |
| C10 | C9 | C14 | 119.1° | 119.9° |
| C9 | C10 | C11 | 120.8° | 119.9° |
| C9 | C10 | H10 | 119.6° | 120.1° |
| C9 | C14 | C13 | 120.5° | 120.0° |
| C9 | C14 | H14 | 119.7° | 120.0° |
| C11 | C10 | H10 | 119.6° | 120.1° |
| C10 | C11 | C12 | 119.0° | 119.9° |
| C11 | C12 | C13 | 120.6° | 120.1° |
| C11 | C12 | H12 | 119.7° | 120.0° |
| C13 | C12 | H12 | 119.7° | 119.9° |
| C12 | C13 | C14 | 120.0° | 120.1° |
| C12 | C13 | H13 | 120.0° | 119.9° |
| C14 | C13 | H13 | 120.0° | 119.9° |
| C13 | C14 | H14 | 119.7° | 120.0° |
| C16 | C15 | C17 | 109.2° | 109.5° |
| C16 | C15 | H15 | 109.0° | 109.5° |
| C15 | C16 | H16 | 109.5° | 109.5° |
| C15 | C16 | H16A | 109.5° | 109.4° |
| C15 | C16 | H16B | 109.5° | 109.5° |
| C17 | C15 | H15 | 109.4° | 109.5° |
| C15 | C17 | H17 | 109.5° | 109.5° |
| C15 | C17 | H17A | 109.5° | 109.5° |
| C15 | C17 | H17B | 109.5° | 109.5° |
| H16 | C16 | H16A | 109.5° | 109.5° |
| H16 | C16 | H16B | 109.5° | 109.5° |
| H16A | C16 | H16B | 109.4° | 109.5° |
| H17 | C17 | H17A | 109.4° | 109.4° |
| H17 | C17 | H17B | 109.5° | 109.4° |
| H17A | C17 | H17B | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C8 | N | C9 | HN | 180.0° | 179.7° |
| N | C8 | O1 | C3 | 180.0° | 179.9° |
| N | C8 | C3 | C2 | 132.3° | 125.6° |
| N | C8 | C3 | C4 | 47.5° | 54.5° |
| C8 | N | C9 | C10 | 171.5° | 145.3° |
| C8 | N | C9 | C14 | 8.7° | 34.4° |
| C9 | N | C8 | O1 | 18.2° | 5.4° |
| C9 | N | C8 | C3 | 161.8° | 174.7° |
| N | C9 | C10 | C14 | 179.8° | 179.7° |
| N | C9 | C10 | C11 | 179.9° | 180.0° |
| N | C9 | C10 | H10 | 0.2° | 0.1° |
| N | C9 | C14 | C13 | 180.0° | 179.8° |
| N | C9 | C14 | H14 | 0.0° | 0.0° |
| HN | N | C8 | O1 | 161.8° | 174.9° |
| HN | N | C8 | C3 | 18.2° | 5.0° |
| HN | N | C9 | C10 | 8.5° | 34.9° |
| HN | N | C9 | C14 | 171.3° | 145.3° |
| O4 | C1 | O3 | C2 | 179.4° | 180.0° |
| O4 | C1 | C2 | C7 | 54.6° | 173.7° |
| O4 | C1 | C2 | C3 | 125.4° | 6.5° |
| O4 | C1 | O3 | HO3 | 0.0° | 0.0° |
| O3 | C1 | C2 | C7 | 124.7° | 6.3° |
| O3 | C1 | C2 | C3 | 55.2° | 173.4° |
| C1 | C2 | C7 | C3 | 179.9° | 179.8° |
| C1 | C2 | C3 | C8 | 0.2° | 0.1° |
| C1 | C2 | C3 | C4 | 180.0° | 180.0° |
| C2 | C1 | O3 | HO3 | 179.4° | 180.0° |
| C1 | C2 | C7 | C6 | 179.9° | 179.7° |
| C1 | C2 | C7 | H7 | 0.1° | 0.0° |
| O1 | C8 | C3 | C2 | 47.6° | 54.3° |
| O1 | C8 | C3 | C4 | 132.5° | 125.6° |
| C7 | C2 | C3 | C8 | 179.9° | 179.7° |
| C7 | C2 | C3 | C4 | 0.0° | 0.2° |
| C2 | C7 | C6 | C5 | 0.1° | 0.6° |
| C2 | C7 | C6 | H7 | 180.0° | 179.7° |
| C2 | C7 | C6 | H6 | 179.9° | 179.7° |
| C2 | C3 | C8 | C4 | 179.8° | 180.0° |
| C2 | C3 | C4 | C5 | 0.1° | 0.0° |
| C2 | C3 | C4 | H4 | 179.9° | 180.0° |
| C3 | C2 | C7 | C6 | 0.1° | 0.6° |
| C3 | C2 | C7 | H7 | 180.0° | 179.8° |
| C15 | O2 | C11 | C10 | 136.7° | 2.0° |
| C15 | O2 | C11 | C12 | 44.2° | 177.9° |
| O2 | C15 | C16 | C17 | 122.0° | 120.0° |
| O2 | C15 | C16 | H15 | 118.5° | 120.0° |
| O2 | C15 | C17 | H15 | 118.5° | 120.0° |
| O2 | C15 | C16 | H16 | 180.0° | 60.0° |
| O2 | C15 | C16 | H16A | 60.0° | 180.0° |
| O2 | C15 | C16 | H16B | 60.0° | 60.0° |
| O2 | C15 | C17 | H17 | 180.0° | 60.0° |
| O2 | C15 | C17 | H17A | 60.0° | 59.9° |
| O2 | C15 | C17 | H17B | 60.0° | 180.0° |
| O2 | C11 | C10 | C9 | 179.7° | 180.0° |
| O2 | C11 | C10 | C12 | 179.2° | 180.0° |
| O2 | C11 | C10 | H10 | 0.3° | 0.1° |
| O2 | C11 | C12 | C13 | 179.7° | 180.0° |
| O2 | C11 | C12 | H12 | 0.3° | 0.0° |
| C11 | O2 | C15 | C16 | 141.3° | 156.4° |
| C11 | O2 | C15 | C17 | 97.4° | 83.6° |
| C11 | O2 | C15 | H15 | 22.1° | 36.4° |
| C8 | C3 | C4 | C5 | 179.9° | 180.0° |
| C8 | C3 | C4 | H4 | 0.1° | 0.0° |
| C3 | C4 | C5 | H4 | 180.0° | 180.0° |
| C3 | C4 | C5 | C6 | 0.1° | 0.0° |
| C3 | C4 | C5 | H5 | 179.9° | 180.0° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C7 | 0.0° | 0.3° |
| C4 | C5 | C6 | H6 | 180.0° | 180.0° |
| H4 | C4 | C5 | C6 | 180.0° | 180.0° |
| H4 | C4 | C5 | H5 | 0.0° | 0.0° |
| C5 | C6 | C7 | H6 | 180.0° | 179.7° |
| C5 | C6 | C7 | H7 | 179.9° | 179.7° |
| H5 | C5 | C6 | C7 | 180.0° | 179.7° |
| H5 | C5 | C6 | H6 | 0.0° | 0.1° |
| H6 | C6 | C7 | H7 | 0.1° | 0.0° |
| C9 | C10 | C11 | H10 | 180.0° | 179.9° |
| C9 | C10 | C11 | C12 | 0.5° | 0.0° |
| C10 | C9 | C14 | C13 | 0.2° | 0.5° |
| C10 | C9 | C14 | H14 | 179.8° | 179.7° |
| C14 | C9 | C10 | C11 | 0.3° | 0.3° |
| C14 | C9 | C10 | H10 | 179.6° | 179.8° |
| C9 | C14 | C13 | C12 | 0.3° | 0.5° |
| C9 | C14 | C13 | H14 | 180.0° | 179.8° |
| C9 | C14 | C13 | H13 | 179.7° | 179.7° |
| C10 | C11 | C12 | C13 | 0.6° | 0.0° |
| C10 | C11 | C12 | H12 | 179.5° | 180.0° |
| H10 | C10 | C11 | C12 | 179.5° | 179.9° |
| C11 | C12 | C13 | H12 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 0.5° | 0.2° |
| C11 | C12 | C13 | H13 | 179.5° | 180.0° |
| C12 | C13 | C14 | H13 | 180.0° | 179.8° |
| C12 | C13 | C14 | H14 | 179.7° | 179.8° |
| H12 | C12 | C13 | C14 | 179.6° | 179.8° |
| H12 | C12 | C13 | H13 | 0.4° | 0.0° |
| H13 | C13 | C14 | H14 | 0.3° | 0.1° |
| C16 | C15 | C17 | H15 | 119.3° | 120.0° |
| C15 | C16 | H16 | H16A | 120.0° | 120.0° |
| C15 | C16 | H16 | H16B | 120.0° | 120.0° |
| C15 | C16 | H16A | H16B | 120.0° | 120.0° |
| C16 | C15 | C17 | H17 | 57.7° | 60.0° |
| C16 | C15 | C17 | H17A | 62.2° | 179.9° |
| C16 | C15 | C17 | H17B | 177.8° | 60.0° |
| C17 | C15 | C16 | H16 | 58.0° | 60.0° |
| C17 | C15 | C16 | H16A | 178.0° | 60.0° |
| C17 | C15 | C16 | H16B | 62.0° | 180.0° |
| C15 | C17 | H17 | H17A | 120.0° | 120.0° |
| C15 | C17 | H17 | H17B | 120.0° | 120.0° |
| C15 | C17 | H17A | H17B | 120.0° | 120.1° |
| H15 | C15 | C16 | H16 | 61.6° | 180.0° |
| H15 | C15 | C16 | H16A | 58.5° | 60.0° |
| H15 | C15 | C16 | H16B | 178.4° | 60.0° |
| H15 | C15 | C17 | H17 | 61.5° | 180.0° |
| H15 | C15 | C17 | H17A | 178.5° | 60.1° |
| H15 | C15 | C17 | H17B | 58.5° | 60.0° |
| H16 | C16 | H16A | H16B | 120.0° | 120.0° |
| H17 | C17 | H17A | H17B | 120.0° | 120.0° |
