JA1
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C | doub | 1.39Å | 1.40Å | Aromatic |
| C17 | C | sing | 1.39Å | 1.38Å | Aromatic |
| C | O | sing | 1.36Å | 1.35Å | |
| C5 | N | sing | 1.48Å | 1.46Å | |
| N | O2 | doub | 1.22Å | 1.22Å | |
| N | O3 | sing | 1.22Å | 1.22Å | |
| O | HO | sing | 0.97Å | 0.95Å | |
| C8 | C1 | sing | 1.39Å | 1.39Å | Aromatic |
| C1 | O1 | sing | 1.36Å | 1.40Å | |
| O1 | C2 | sing | 1.36Å | 1.39Å | |
| C2 | C7 | doub | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.39Å | 1.39Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.38Å | Aromatic |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C9 | C8 | doub | 1.38Å | 1.38Å | Aromatic |
| C8 | H8 | sing | 1.08Å | 1.08Å | |
| C9 | C10 | sing | 1.38Å | 1.39Å | Aromatic |
| C9 | H9 | sing | 1.08Å | 1.08Å | |
| C11 | C10 | sing | 1.51Å | 1.50Å | |
| C10 | C17 | doub | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C13 | C12 | sing | 1.53Å | 1.50Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C13 | C14 | sing | 1.53Å | 1.52Å | |
| C13 | H13 | sing | 1.09Å | 1.10Å | |
| C13 | H13A | sing | 1.09Å | 1.10Å | |
| C14 | C15 | sing | 1.53Å | 1.50Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C14 | H14A | sing | 1.09Å | 1.10Å | |
| C15 | C16 | sing | 1.53Å | 1.49Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C15 | H15A | 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 | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C | C17 | 119.7° | 119.8° |
| C1 | C | O | 120.0° | 120.1° |
| C | C1 | C8 | 119.9° | 119.9° |
| C | C1 | O1 | 116.6° | 120.1° |
| C17 | C | O | 120.0° | 120.1° |
| C | C17 | C10 | 120.8° | 120.0° |
| C | C17 | H17 | 119.6° | 120.0° |
| C | O | HO | 109.5° | 114.0° |
| C5 | N | O2 | 117.5° | 120.0° |
| C5 | N | O3 | 118.6° | 120.0° |
| N | C5 | C4 | 118.6° | 119.9° |
| N | C5 | C6 | 118.8° | 119.9° |
| O2 | N | O3 | 123.3° | 120.0° |
| C8 | C1 | O1 | 123.0° | 120.1° |
| C1 | C8 | C9 | 119.4° | 120.0° |
| C1 | C8 | H8 | 120.3° | 120.0° |
| C1 | O1 | C2 | 119.7° | 118.0° |
| O1 | C2 | C7 | 119.1° | 120.1° |
| O1 | C2 | C3 | 119.8° | 120.1° |
| C7 | C2 | C3 | 121.0° | 119.9° |
| C2 | C7 | C6 | 119.7° | 119.9° |
| C2 | C7 | H7 | 120.1° | 120.0° |
| C2 | C3 | C4 | 119.6° | 119.9° |
| C2 | C3 | H3 | 120.2° | 120.0° |
| C4 | C3 | H3 | 120.2° | 120.0° |
| C3 | C4 | C5 | 118.6° | 120.0° |
| C3 | C4 | H4 | 120.7° | 120.0° |
| C5 | C4 | H4 | 120.7° | 120.0° |
| C4 | C5 | C6 | 122.6° | 120.2° |
| C5 | C6 | C7 | 118.5° | 120.0° |
| C5 | C6 | H6 | 120.8° | 120.0° |
| C7 | C6 | H6 | 120.8° | 120.0° |
| C6 | C7 | H7 | 120.1° | 120.0° |
| C9 | C8 | H8 | 120.3° | 120.1° |
| C8 | C9 | C10 | 121.5° | 120.2° |
| C8 | C9 | H9 | 119.3° | 119.9° |
| C10 | C9 | H9 | 119.2° | 119.9° |
| C9 | C10 | C11 | 121.0° | 119.9° |
| C9 | C10 | C17 | 118.7° | 120.2° |
| C11 | C10 | C17 | 120.3° | 119.9° |
| C10 | C11 | C12 | 107.6° | 109.5° |
| C10 | C11 | H11 | 110.0° | 109.5° |
| C10 | C11 | H11A | 110.0° | 109.4° |
| C10 | C17 | H17 | 119.6° | 120.0° |
| C12 | C11 | H11 | 109.9° | 109.5° |
| C12 | C11 | H11A | 109.9° | 109.5° |
| C11 | C12 | C13 | 109.0° | 109.5° |
| C11 | C12 | H12 | 109.6° | 109.5° |
| C11 | C12 | H12A | 109.6° | 109.5° |
| H11 | C11 | H11A | 109.5° | 109.5° |
| C13 | C12 | H12 | 109.6° | 109.4° |
| C13 | C12 | H12A | 109.6° | 109.5° |
| C12 | C13 | C14 | 115.2° | 109.5° |
| C12 | C13 | H13 | 108.0° | 109.4° |
| C12 | C13 | H13A | 108.0° | 109.5° |
| H12 | C12 | H12A | 109.5° | 109.5° |
| C14 | C13 | H13 | 108.0° | 109.4° |
| C14 | C13 | H13A | 108.0° | 109.5° |
| C13 | C14 | C15 | 115.1° | 109.5° |
| C13 | C14 | H14 | 108.0° | 109.4° |
| C13 | C14 | H14A | 108.1° | 109.5° |
| H13 | C13 | H13A | 109.5° | 109.5° |
| C15 | C14 | H14 | 108.1° | 109.4° |
| C15 | C14 | H14A | 108.1° | 109.4° |
| C14 | C15 | C16 | 108.9° | 109.5° |
| C14 | C15 | H15 | 109.6° | 109.4° |
| C14 | C15 | H15A | 109.6° | 109.5° |
| H14 | C14 | H14A | 109.4° | 109.5° |
| C16 | C15 | H15 | 109.6° | 109.5° |
| C16 | C15 | H15A | 109.6° | 109.5° |
| C15 | C16 | H16 | 109.5° | 109.5° |
| C15 | C16 | H16A | 109.5° | 109.5° |
| C15 | C16 | H16B | 109.5° | 109.5° |
| H15 | C15 | H15A | 109.5° | 109.5° |
| H16 | C16 | H16A | 109.4° | 109.5° |
| H16 | C16 | H16B | 109.5° | 109.5° |
| H16A | C16 | H16B | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C | C17 | O | 173.5° | 179.7° |
| C1 | C | O | HO | 180.0° | 90.0° |
| C | C1 | C8 | O1 | 171.5° | 179.9° |
| C | C1 | O1 | C2 | 96.9° | 179.7° |
| C | C1 | C8 | C9 | 1.4° | 0.0° |
| C | C1 | C8 | H8 | 178.6° | 180.0° |
| C1 | C | C17 | C10 | 1.7° | 0.5° |
| C1 | C | C17 | H17 | 178.3° | 179.9° |
| C17 | C | O | HO | 6.5° | 90.3° |
| C17 | C | C1 | C8 | 1.7° | 0.2° |
| C17 | C | C1 | O1 | 173.8° | 179.7° |
| C | C17 | C10 | C9 | 1.4° | 0.6° |
| C | C17 | C10 | C11 | 179.6° | 179.8° |
| C | C17 | C10 | H17 | 180.0° | 179.4° |
| O | C | C1 | C8 | 171.8° | 180.0° |
| O | C | C1 | O1 | 0.2° | 0.0° |
| O | C | C17 | C10 | 171.8° | 179.7° |
| O | C | C17 | H17 | 8.2° | 0.3° |
| C5 | N | O2 | O3 | 170.9° | 179.9° |
| N | C5 | C4 | C3 | 179.6° | 180.0° |
| N | C5 | C4 | C6 | 179.0° | 180.0° |
| N | C5 | C4 | H4 | 0.4° | 0.0° |
| N | C5 | C6 | C7 | 179.6° | 179.7° |
| N | C5 | C6 | H6 | 0.4° | 0.0° |
| O2 | N | C5 | C4 | 3.7° | 0.1° |
| O2 | N | C5 | C6 | 177.3° | 179.9° |
| O3 | N | C5 | C4 | 167.7° | 180.0° |
| O3 | N | C5 | C6 | 11.4° | 0.0° |
| C8 | C1 | O1 | C2 | 91.3° | 0.4° |
| C1 | C8 | C9 | H8 | 180.0° | 180.0° |
| C1 | C8 | C9 | C10 | 1.1° | 0.0° |
| C1 | C8 | C9 | H9 | 178.8° | 180.0° |
| C1 | O1 | C2 | C7 | 0.2° | 90.2° |
| C1 | O1 | C2 | C3 | 175.3° | 90.0° |
| O1 | C1 | C8 | C9 | 172.9° | 180.0° |
| O1 | C1 | C8 | H8 | 7.1° | 0.0° |
| O1 | C2 | C7 | C3 | 175.5° | 179.7° |
| O1 | C2 | C3 | C4 | 172.3° | 180.0° |
| O1 | C2 | C3 | H3 | 7.7° | 0.0° |
| O1 | C2 | C7 | C6 | 173.1° | 179.7° |
| O1 | C2 | C7 | H7 | 6.9° | 0.0° |
| C7 | C2 | C3 | C4 | 3.2° | 0.2° |
| C7 | C2 | C3 | H3 | 176.8° | 179.8° |
| 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 | C4 | H3 | 180.0° | 180.0° |
| C2 | C3 | C4 | C5 | 1.6° | 0.0° |
| C2 | C3 | C4 | H4 | 178.4° | 180.0° |
| C3 | C2 | C7 | C6 | 2.4° | 0.6° |
| C3 | C2 | C7 | H7 | 177.6° | 179.7° |
| C3 | C4 | C5 | H4 | 180.0° | 179.9° |
| C3 | C4 | C5 | C6 | 0.6° | 0.0° |
| H3 | C3 | C4 | C5 | 178.4° | 180.0° |
| H3 | C3 | C4 | H4 | 1.6° | 0.0° |
| C4 | C5 | C6 | C7 | 1.4° | 0.3° |
| C4 | C5 | C6 | H6 | 178.6° | 180.0° |
| H4 | C4 | C5 | C6 | 179.4° | 179.9° |
| C5 | C6 | C7 | H6 | 180.0° | 179.7° |
| C5 | C6 | C7 | H7 | 179.8° | 179.7° |
| H6 | C6 | C7 | H7 | 0.2° | 0.0° |
| C8 | C9 | C10 | H9 | 180.0° | 180.0° |
| C8 | C9 | C10 | C11 | 179.9° | 180.0° |
| C8 | C9 | C10 | C17 | 1.1° | 0.3° |
| H8 | C8 | C9 | C10 | 178.9° | 180.0° |
| H8 | C8 | C9 | H9 | 1.1° | 0.0° |
| C9 | C10 | C11 | C17 | 179.0° | 179.7° |
| C9 | C10 | C11 | C12 | 93.4° | 89.9° |
| C9 | C10 | C11 | H11 | 146.9° | 150.0° |
| C9 | C10 | C11 | H11A | 26.3° | 30.0° |
| C9 | C10 | C17 | H17 | 178.6° | 180.0° |
| H9 | C9 | C10 | C11 | 0.1° | 0.0° |
| H9 | C9 | C10 | C17 | 178.9° | 179.7° |
| C10 | C11 | C12 | H11 | 119.7° | 120.0° |
| C10 | C11 | C12 | H11A | 119.7° | 120.0° |
| C10 | C11 | H11 | H11A | 120.9° | 120.0° |
| C10 | C11 | C12 | C13 | 161.4° | 180.0° |
| C10 | C11 | C12 | H12 | 41.5° | 60.0° |
| C10 | C11 | C12 | H12A | 78.6° | 60.0° |
| C11 | C10 | C17 | H17 | 0.4° | 0.4° |
| C17 | C10 | C11 | C12 | 85.5° | 89.7° |
| C17 | C10 | C11 | H11 | 34.2° | 30.3° |
| C17 | C10 | C11 | H11A | 154.8° | 150.3° |
| C12 | C11 | H11 | H11A | 120.9° | 120.0° |
| C11 | C12 | C13 | H12 | 119.9° | 120.0° |
| C11 | C12 | C13 | H12A | 119.9° | 120.0° |
| C11 | C12 | H12 | H12A | 120.2° | 120.0° |
| C11 | C12 | C13 | C14 | 171.6° | 180.0° |
| C11 | C12 | C13 | H13 | 67.6° | 60.0° |
| C11 | C12 | C13 | H13A | 50.8° | 60.0° |
| H11 | C11 | C12 | C13 | 78.8° | 60.0° |
| H11 | C11 | C12 | H12 | 161.2° | 180.0° |
| H11 | C11 | C12 | H12A | 41.1° | 60.0° |
| H11A | C11 | C12 | C13 | 41.7° | 60.0° |
| H11A | C11 | C12 | H12 | 78.2° | 60.0° |
| H11A | C11 | C12 | H12A | 161.7° | 180.0° |
| C13 | C12 | H12 | H12A | 120.2° | 120.0° |
| C12 | C13 | C14 | H13 | 120.8° | 120.0° |
| C12 | C13 | C14 | H13A | 120.8° | 120.0° |
| C12 | C13 | H13 | H13A | 117.4° | 120.0° |
| C12 | C13 | C14 | C15 | 52.3° | 180.0° |
| C12 | C13 | C14 | H14 | 173.1° | 60.0° |
| C12 | C13 | C14 | H14A | 68.5° | 60.0° |
| H12 | C12 | C13 | C14 | 51.6° | 60.0° |
| H12 | C12 | C13 | H13 | 172.5° | 180.0° |
| H12 | C12 | C13 | H13A | 69.2° | 60.0° |
| H12A | C12 | C13 | C14 | 68.5° | 60.0° |
| H12A | C12 | C13 | H13 | 52.4° | 60.0° |
| H12A | C12 | C13 | H13A | 170.7° | 180.0° |
| C14 | C13 | H13 | H13A | 117.4° | 120.0° |
| C13 | C14 | C15 | H14 | 120.8° | 120.0° |
| C13 | C14 | C15 | H14A | 120.8° | 120.0° |
| C13 | C14 | H14 | H14A | 117.4° | 120.1° |
| C13 | C14 | C15 | C16 | 175.8° | 180.0° |
| C13 | C14 | C15 | H15 | 55.9° | 60.0° |
| C13 | C14 | C15 | H15A | 64.2° | 60.0° |
| H13 | C13 | C14 | C15 | 68.5° | 60.0° |
| H13 | C13 | C14 | H14 | 52.3° | 180.0° |
| H13 | C13 | C14 | H14A | 170.6° | 59.9° |
| H13A | C13 | C14 | C15 | 173.1° | 60.0° |
| H13A | C13 | C14 | H14 | 66.0° | 60.0° |
| H13A | C13 | C14 | H14A | 52.3° | 180.0° |
| C15 | C14 | H14 | H14A | 117.4° | 120.0° |
| C14 | C15 | C16 | H15 | 119.9° | 120.0° |
| C14 | C15 | C16 | H15A | 119.9° | 120.0° |
| C14 | C15 | H15 | H15A | 120.2° | 120.0° |
| C14 | C15 | C16 | H16 | 180.0° | 60.0° |
| C14 | C15 | C16 | H16A | 60.0° | 60.0° |
| C14 | C15 | C16 | H16B | 60.0° | 180.0° |
| H14 | C14 | C15 | C16 | 63.4° | 60.0° |
| H14 | C14 | C15 | H15 | 176.7° | 180.0° |
| H14 | C14 | C15 | H15A | 56.6° | 60.0° |
| H14A | C14 | C15 | C16 | 55.0° | 60.0° |
| H14A | C14 | C15 | H15 | 64.9° | 60.0° |
| H14A | C14 | C15 | H15A | 174.9° | 180.0° |
| C16 | C15 | H15 | H15A | 120.3° | 120.0° |
| C15 | C16 | H16 | H16A | 120.0° | 120.0° |
| C15 | C16 | H16 | H16B | 120.0° | 120.1° |
| C15 | C16 | H16A | H16B | 120.0° | 120.0° |
| H15 | C15 | C16 | H16 | 60.1° | 180.0° |
| H15 | C15 | C16 | H16A | 179.9° | 60.0° |
| H15 | C15 | C16 | H16B | 59.9° | 60.0° |
| H15A | C15 | C16 | H16 | 60.1° | 60.0° |
| H15A | C15 | C16 | H16A | 59.9° | 180.0° |
| H15A | C15 | C16 | H16B | 179.9° | 60.0° |
| H16 | C16 | H16A | H16B | 120.0° | 119.9° |
