JXY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O08 | C01 | sing | 1.36Å | 1.36Å | |
| C09 | C02 | sing | 1.51Å | 1.52Å | |
| C01 | C02 | doub | 1.39Å | 1.37Å | Aromatic |
| C01 | C06 | sing | 1.39Å | 1.37Å | Aromatic |
| C02 | C03 | sing | 1.38Å | 1.36Å | Aromatic |
| C07 | C06 | sing | 1.51Å | 1.52Å | |
| C06 | C05 | doub | 1.38Å | 1.40Å | Aromatic |
| C03 | O10 | sing | 1.36Å | 1.39Å | |
| C03 | C04 | doub | 1.40Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.41Å | 1.40Å | Aromatic |
| C05 | O14 | sing | 1.35Å | 1.38Å | |
| C04 | C11 | sing | 1.47Å | 1.50Å | |
| O14 | C13 | sing | 1.43Å | 1.37Å | |
| C11 | O22 | doub | 1.21Å | 1.18Å | |
| C11 | C12 | sing | 1.52Å | 1.51Å | |
| C13 | C12 | sing | 1.54Å | 1.48Å | |
| C13 | C15 | sing | 1.51Å | 1.53Å | |
| C16 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C15 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.38Å | Aromatic |
| C20 | C19 | doub | 1.38Å | 1.37Å | Aromatic |
| C18 | C19 | sing | 1.39Å | 1.37Å | Aromatic |
| C18 | O21 | sing | 1.36Å | 1.41Å | |
| C13 | H1 | sing | 1.09Å | 1.10Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.08Å | 1.08Å | |
| C07 | H4 | sing | 1.09Å | 1.10Å | |
| C07 | H5 | sing | 1.09Å | 1.10Å | |
| C07 | H6 | sing | 1.09Å | 1.10Å | |
| C09 | H7 | sing | 1.09Å | 1.10Å | |
| C09 | H8 | sing | 1.09Å | 1.10Å | |
| C09 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C12 | H11 | sing | 1.09Å | 1.10Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C19 | H13 | sing | 1.08Å | 1.08Å | |
| O08 | H14 | sing | 0.97Å | 0.95Å | |
| O10 | H15 | sing | 0.97Å | 0.95Å | |
| O21 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O08 | C01 | C02 | 116.4° | 119.7° |
| O08 | C01 | C06 | 123.2° | 119.6° |
| C01 | O08 | H14 | 109.5° | 114.0° |
| C09 | C02 | C01 | 118.3° | 119.9° |
| C09 | C02 | C03 | 123.9° | 120.0° |
| C02 | C09 | H7 | 109.5° | 109.4° |
| C02 | C09 | H8 | 109.5° | 109.5° |
| C02 | C09 | H9 | 109.5° | 109.5° |
| C02 | C01 | C06 | 120.4° | 120.7° |
| C01 | C02 | C03 | 117.6° | 120.1° |
| C01 | C06 | C07 | 121.0° | 119.9° |
| C01 | C06 | C05 | 121.2° | 120.2° |
| C02 | C03 | O10 | 116.2° | 120.2° |
| C02 | C03 | C04 | 125.5° | 119.5° |
| C07 | C06 | C05 | 117.8° | 119.9° |
| C06 | C07 | H4 | 109.5° | 109.5° |
| C06 | C07 | H5 | 109.5° | 109.5° |
| C06 | C07 | H6 | 109.5° | 109.5° |
| C06 | C05 | C04 | 119.3° | 119.3° |
| C06 | C05 | O14 | 117.9° | 119.9° |
| O10 | C03 | C04 | 118.1° | 120.3° |
| C03 | O10 | H15 | 109.5° | 114.0° |
| C03 | C04 | C05 | 116.0° | 120.2° |
| C03 | C04 | C11 | 125.7° | 120.7° |
| C04 | C05 | O14 | 122.7° | 120.8° |
| C05 | C04 | C11 | 118.2° | 119.1° |
| C05 | O14 | C13 | 115.8° | 118.7° |
| C04 | C11 | O22 | 118.9° | 121.7° |
| C04 | C11 | C12 | 121.1° | 116.6° |
| O14 | C13 | C12 | 130.3° | 109.3° |
| O14 | C13 | C15 | 110.3° | 109.5° |
| O14 | C13 | H1 | 97.7° | 109.5° |
| O22 | C11 | C12 | 119.6° | 121.7° |
| C11 | C12 | C13 | 104.7° | 107.2° |
| C11 | C12 | H10 | 110.6° | 109.9° |
| C11 | C12 | H11 | 110.7° | 109.9° |
| C12 | C13 | C15 | 114.6° | 109.5° |
| C12 | C13 | H1 | 97.0° | 109.4° |
| C13 | C12 | H10 | 110.7° | 109.9° |
| C13 | C12 | H11 | 110.6° | 110.0° |
| C13 | C15 | C16 | 117.0° | 119.9° |
| C13 | C15 | C20 | 122.4° | 119.9° |
| C15 | C13 | H1 | 96.8° | 109.5° |
| C15 | C16 | C17 | 120.2° | 120.0° |
| C16 | C15 | C20 | 120.5° | 120.2° |
| C15 | C16 | H12 | 119.9° | 120.0° |
| C16 | C17 | C18 | 118.1° | 120.0° |
| C16 | C17 | H2 | 120.9° | 120.0° |
| C17 | C16 | H12 | 119.9° | 120.0° |
| C15 | C20 | C19 | 120.0° | 120.0° |
| C15 | C20 | H3 | 120.0° | 120.0° |
| C17 | C18 | C19 | 122.3° | 119.9° |
| C17 | C18 | O21 | 118.0° | 120.1° |
| C18 | C17 | H2 | 121.0° | 120.0° |
| C20 | C19 | C18 | 118.8° | 120.0° |
| C19 | C20 | H3 | 120.0° | 120.0° |
| C20 | C19 | H13 | 120.6° | 120.0° |
| C19 | C18 | O21 | 119.7° | 120.0° |
| C18 | C19 | H13 | 120.6° | 120.0° |
| C18 | O21 | H16 | 109.5° | 114.0° |
| H4 | C07 | H5 | 109.5° | 109.5° |
| H4 | C07 | H6 | 109.4° | 109.5° |
| H5 | C07 | H6 | 109.5° | 109.4° |
| H7 | C09 | H8 | 109.4° | 109.4° |
| H7 | C09 | H9 | 109.5° | 109.5° |
| H8 | C09 | H9 | 109.5° | 109.5° |
| H10 | C12 | H11 | 109.5° | 109.9° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O08 | C01 | C02 | C09 | 2.8° | 0.1° |
| O08 | C01 | C02 | C06 | 178.6° | 179.9° |
| O08 | C01 | C02 | C03 | 177.8° | 179.9° |
| O08 | C01 | C06 | C07 | 0.6° | 0.0° |
| O08 | C01 | C06 | C05 | 179.7° | 180.0° |
| C09 | C02 | C01 | C03 | 174.9° | 180.0° |
| C09 | C02 | C01 | C06 | 178.6° | 179.9° |
| C09 | C02 | C03 | O10 | 7.0° | 0.0° |
| C09 | C02 | C03 | C04 | 179.4° | 179.9° |
| C02 | C09 | H7 | H8 | 120.0° | 119.9° |
| C02 | C09 | H7 | H9 | 120.0° | 120.0° |
| C02 | C09 | H8 | H9 | 120.0° | 120.0° |
| C02 | C01 | C06 | C07 | 179.1° | 179.9° |
| C02 | C01 | C06 | C05 | 1.2° | 0.1° |
| C01 | C02 | C03 | O10 | 178.4° | 180.0° |
| C01 | C02 | C03 | C04 | 4.8° | 0.1° |
| C01 | C02 | C09 | H7 | 87.6° | 90.1° |
| C01 | C02 | C09 | H8 | 152.4° | 150.0° |
| C01 | C02 | C09 | H9 | 32.4° | 30.0° |
| C02 | C01 | O08 | H14 | 180.0° | 90.0° |
| C06 | C01 | C02 | C03 | 3.6° | 0.1° |
| C01 | C06 | C07 | C05 | 179.7° | 180.0° |
| C01 | C06 | C05 | C04 | 0.5° | 0.2° |
| C01 | C06 | C05 | O14 | 176.7° | 179.6° |
| C01 | C06 | C07 | H4 | 90.2° | 89.9° |
| C01 | C06 | C07 | H5 | 149.8° | 150.0° |
| C01 | C06 | C07 | H6 | 29.8° | 30.1° |
| C06 | C01 | O08 | H14 | 1.5° | 90.0° |
| C02 | C03 | O10 | C04 | 174.1° | 179.9° |
| C02 | C03 | C04 | C05 | 3.1° | 0.4° |
| C02 | C03 | C04 | C11 | 179.2° | 179.4° |
| C03 | C02 | C09 | H7 | 87.0° | 90.0° |
| C03 | C02 | C09 | H8 | 33.0° | 30.0° |
| C03 | C02 | C09 | H9 | 153.0° | 150.0° |
| C02 | C03 | O10 | H15 | 176.0° | 90.1° |
| C07 | C06 | C05 | C04 | 179.2° | 179.8° |
| C07 | C06 | C05 | O14 | 2.9° | 0.4° |
| C06 | C07 | H4 | H5 | 120.0° | 120.0° |
| C06 | C07 | H4 | H6 | 120.0° | 120.0° |
| C06 | C07 | H5 | H6 | 120.0° | 120.0° |
| C06 | C05 | C04 | C03 | 0.4° | 0.5° |
| C06 | C05 | C04 | O14 | 176.1° | 179.8° |
| C06 | C05 | C04 | C11 | 176.8° | 179.3° |
| C06 | C05 | O14 | C13 | 179.6° | 157.7° |
| C05 | C06 | C07 | H4 | 90.2° | 90.1° |
| C05 | C06 | C07 | H5 | 29.8° | 30.0° |
| C05 | C06 | C07 | H6 | 149.8° | 150.0° |
| O10 | C03 | C04 | C05 | 176.6° | 179.7° |
| O10 | C03 | C04 | C11 | 7.3° | 0.5° |
| C03 | C04 | C05 | C11 | 176.5° | 179.8° |
| C03 | C04 | C05 | O14 | 175.7° | 179.3° |
| C03 | C04 | C11 | O22 | 11.2° | 12.1° |
| C03 | C04 | C11 | C12 | 162.1° | 167.9° |
| C04 | C03 | O10 | H15 | 1.9° | 90.0° |
| C04 | C05 | O14 | C13 | 3.4° | 22.5° |
| C05 | C04 | C11 | O22 | 172.7° | 167.8° |
| C05 | C04 | C11 | C12 | 14.0° | 12.3° |
| O14 | C05 | C04 | C11 | 0.7° | 0.9° |
| C05 | O14 | C13 | C12 | 22.5° | 52.5° |
| C05 | O14 | C13 | C15 | 176.2° | 172.5° |
| C05 | O14 | C13 | H1 | 83.6° | 67.4° |
| C04 | C11 | O22 | C12 | 173.4° | 180.0° |
| C04 | C11 | C12 | C13 | 25.4° | 40.2° |
| C04 | C11 | C12 | H10 | 144.6° | 79.2° |
| C04 | C11 | C12 | H11 | 93.9° | 159.7° |
| O14 | C13 | C12 | C11 | 32.1° | 58.7° |
| O14 | C13 | C12 | C15 | 152.9° | 120.0° |
| O14 | C13 | C12 | H1 | 106.3° | 119.9° |
| O14 | C13 | C15 | H1 | 100.8° | 120.1° |
| O14 | C13 | C15 | C16 | 31.4° | 35.2° |
| O14 | C13 | C15 | C20 | 153.0° | 145.2° |
| O14 | C13 | C12 | H10 | 151.4° | 60.7° |
| O14 | C13 | C12 | H11 | 87.1° | 178.1° |
| O22 | C11 | C12 | C13 | 161.4° | 139.8° |
| O22 | C11 | C12 | H10 | 42.2° | 100.8° |
| O22 | C11 | C12 | H11 | 79.3° | 20.3° |
| C11 | C12 | C13 | H10 | 119.3° | 119.4° |
| C11 | C12 | C13 | H11 | 119.2° | 119.5° |
| C11 | C12 | C13 | C15 | 175.0° | 178.7° |
| C11 | C12 | C13 | H1 | 74.2° | 61.3° |
| C11 | C12 | H10 | H11 | 122.2° | 121.1° |
| C12 | C13 | C15 | H1 | 101.0° | 120.0° |
| C12 | C13 | C15 | C16 | 170.4° | 84.7° |
| C12 | C13 | C15 | C20 | 5.3° | 94.9° |
| C13 | C12 | H10 | H11 | 122.2° | 121.2° |
| C13 | C15 | C16 | C20 | 175.7° | 179.7° |
| C13 | C15 | C16 | C17 | 175.1° | 179.9° |
| C13 | C15 | C20 | C19 | 176.2° | 180.0° |
| C13 | C15 | C20 | H3 | 3.8° | 0.1° |
| C15 | C13 | C12 | H10 | 55.7° | 59.3° |
| C15 | C13 | C12 | H11 | 65.8° | 61.9° |
| C13 | C15 | C16 | H12 | 4.9° | 0.0° |
| C15 | C16 | C17 | H12 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 1.2° | 0.1° |
| C16 | C15 | C20 | C19 | 0.8° | 0.3° |
| C16 | C15 | C13 | H1 | 69.4° | 155.2° |
| C15 | C16 | C17 | H2 | 178.8° | 179.7° |
| C16 | C15 | C20 | H3 | 179.3° | 179.8° |
| C17 | C16 | C15 | C20 | 0.6° | 0.3° |
| C16 | C17 | C18 | H2 | 180.0° | 179.6° |
| C16 | C17 | C18 | C19 | 0.5° | 0.4° |
| C16 | C17 | C18 | O21 | 179.4° | 179.7° |
| C15 | C20 | C19 | H3 | 180.0° | 179.9° |
| C15 | C20 | C19 | C18 | 1.4° | 0.0° |
| C20 | C15 | C13 | H1 | 106.2° | 25.1° |
| C20 | C15 | C16 | H12 | 179.5° | 179.7° |
| C15 | C20 | C19 | H13 | 178.6° | 179.9° |
| C17 | C18 | C19 | C20 | 0.8° | 0.3° |
| C17 | C18 | C19 | O21 | 178.9° | 179.9° |
| C18 | C17 | C16 | H12 | 178.8° | 180.0° |
| C17 | C18 | C19 | H13 | 179.2° | 179.7° |
| C17 | C18 | O21 | H16 | 180.0° | 90.0° |
| C20 | C19 | C18 | H13 | 180.0° | 180.0° |
| C20 | C19 | C18 | O21 | 178.1° | 179.8° |
| C19 | C18 | C17 | H2 | 179.5° | 180.0° |
| C18 | C19 | C20 | H3 | 178.6° | 179.9° |
| C19 | C18 | O21 | H16 | 1.1° | 90.1° |
| O21 | C18 | C17 | H2 | 0.6° | 0.1° |
| O21 | C18 | C19 | H13 | 1.9° | 0.2° |
| H1 | C13 | C12 | H10 | 45.1° | 179.4° |
| H1 | C13 | C12 | H11 | 166.6° | 58.2° |
| H2 | C17 | C16 | H12 | 1.2° | 0.3° |
| H3 | C20 | C19 | H13 | 1.4° | 0.0° |
| H4 | C07 | H5 | H6 | 120.0° | 120.0° |
| H7 | C09 | H8 | H9 | 120.0° | 120.1° |
