A1JFL
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O23 | C21 | doub | 1.21Å | 1.26Å | |
| C21 | C20 | sing | 1.51Å | 1.52Å | |
| C21 | O22 | sing | 1.34Å | 1.26Å | |
| C20 | C19 | sing | 1.51Å | 1.52Å | |
| C19 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | C24 | sing | 1.38Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C24 | C25 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C25 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.48Å | 1.52Å | |
| O14 | C12 | doub | 1.22Å | 1.26Å | |
| C12 | O13 | sing | 1.35Å | 1.26Å | |
| C12 | C11 | sing | 1.42Å | 1.51Å | |
| C15 | C11 | doub | 1.39Å | 1.38Å | Aromatic |
| C15 | C02 | sing | 1.40Å | 1.39Å | Aromatic |
| C11 | N10 | sing | 1.38Å | 1.31Å | Aromatic |
| C01 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | C03 | doub | 1.37Å | 1.39Å | Aromatic |
| N10 | C03 | sing | 1.36Å | 1.32Å | Aromatic |
| C03 | C04 | sing | 1.48Å | 1.52Å | |
| C04 | C05 | doub | 1.40Å | 1.38Å | Aromatic |
| C04 | C09 | sing | 1.40Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | sing | 1.09Å | 1.10Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C08 | H081 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C25 | H251 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| O13 | H1 | sing | 0.97Å | 0.95Å | |
| O22 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O23 | C21 | C20 | 118.9° | 120.0° |
| O23 | C21 | O22 | 120.8° | 120.0° |
| C20 | C21 | O22 | 120.2° | 120.0° |
| C21 | C20 | C19 | 113.0° | 109.5° |
| C21 | C20 | H201 | 108.6° | 109.5° |
| C21 | C20 | H202 | 108.5° | 109.5° |
| C21 | O22 | H2 | 109.5° | 117.0° |
| C20 | C19 | C18 | 121.5° | 119.9° |
| C20 | C19 | C24 | 117.6° | 119.9° |
| C19 | C20 | H201 | 108.6° | 109.5° |
| C19 | C20 | H202 | 108.6° | 109.4° |
| C18 | C19 | C24 | 120.9° | 120.2° |
| C19 | C18 | C17 | 119.7° | 120.2° |
| C19 | C18 | H181 | 120.2° | 119.9° |
| C19 | C24 | C25 | 119.3° | 120.1° |
| C19 | C24 | H241 | 120.4° | 119.9° |
| C18 | C17 | C16 | 119.1° | 119.8° |
| C18 | C17 | H171 | 120.4° | 120.1° |
| C17 | C18 | H181 | 120.2° | 119.9° |
| C24 | C25 | C16 | 120.1° | 119.9° |
| C25 | C24 | H241 | 120.4° | 120.0° |
| C24 | C25 | H251 | 119.9° | 120.0° |
| C17 | C16 | C25 | 120.8° | 119.7° |
| C17 | C16 | C15 | 121.8° | 120.1° |
| C16 | C17 | H171 | 120.4° | 120.0° |
| C25 | C16 | C15 | 117.3° | 120.1° |
| C16 | C25 | H251 | 119.9° | 120.1° |
| C16 | C15 | C11 | 128.3° | 126.5° |
| C16 | C15 | C02 | 125.7° | 126.5° |
| O14 | C12 | O13 | 121.2° | 120.1° |
| O14 | C12 | C11 | 118.6° | 120.0° |
| O13 | C12 | C11 | 119.8° | 120.0° |
| C12 | O13 | H1 | 109.5° | 114.0° |
| C12 | C11 | C15 | 129.0° | 126.2° |
| C12 | C11 | N10 | 121.8° | 126.3° |
| C11 | C15 | C02 | 106.0° | 107.0° |
| C15 | C11 | N10 | 109.1° | 107.6° |
| C15 | C02 | C01 | 127.0° | 126.1° |
| C15 | C02 | C03 | 105.8° | 107.7° |
| C11 | N10 | C03 | 110.4° | 108.8° |
| C11 | N10 | H101 | 124.8° | 125.6° |
| C01 | C02 | C03 | 127.1° | 126.1° |
| C02 | C01 | H011 | 109.5° | 109.4° |
| C02 | C01 | H012 | 109.5° | 109.5° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C03 | N10 | 108.7° | 108.9° |
| C02 | C03 | C04 | 128.9° | 125.5° |
| N10 | C03 | C04 | 122.4° | 125.6° |
| C03 | N10 | H101 | 124.8° | 125.6° |
| C03 | C04 | C05 | 121.6° | 120.1° |
| C03 | C04 | C09 | 118.4° | 120.2° |
| C05 | C04 | C09 | 120.0° | 119.7° |
| C04 | C05 | C06 | 119.1° | 119.9° |
| C04 | C05 | H051 | 120.4° | 120.0° |
| C04 | C09 | C08 | 120.9° | 119.9° |
| C04 | C09 | H091 | 119.5° | 120.0° |
| C05 | C06 | C07 | 120.9° | 120.2° |
| C06 | C05 | H051 | 120.4° | 120.1° |
| C05 | C06 | H061 | 119.6° | 120.0° |
| C09 | C08 | C07 | 119.6° | 120.2° |
| C09 | C08 | H081 | 120.3° | 120.0° |
| C08 | C09 | H091 | 119.5° | 120.1° |
| C06 | C07 | C08 | 119.5° | 120.3° |
| C07 | C06 | H061 | 119.6° | 119.9° |
| C06 | C07 | H071 | 120.3° | 119.9° |
| C08 | C07 | H071 | 120.2° | 119.8° |
| C07 | C08 | H081 | 120.2° | 119.9° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.4° | 109.5° |
| H011 | C01 | H013 | 109.5° | 109.4° |
| H012 | C01 | H013 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O23 | C21 | C20 | O22 | 179.8° | 179.9° |
| O23 | C21 | C20 | C19 | 113.6° | 0.0° |
| O23 | C21 | C20 | H201 | 125.9° | 120.0° |
| O23 | C21 | C20 | H202 | 7.0° | 119.9° |
| O23 | C21 | O22 | H2 | 0.0° | 0.0° |
| C21 | C20 | C19 | H201 | 120.5° | 120.0° |
| C21 | C20 | C19 | H202 | 120.5° | 120.0° |
| C21 | C20 | C19 | C18 | 51.0° | 89.9° |
| C21 | C20 | C19 | C24 | 129.3° | 89.9° |
| C21 | C20 | H201 | H202 | 118.3° | 120.0° |
| C20 | C21 | O22 | H2 | 179.9° | 180.0° |
| O22 | C21 | C20 | C19 | 66.6° | 180.0° |
| O22 | C21 | C20 | H201 | 54.0° | 60.0° |
| O22 | C21 | C20 | H202 | 172.9° | 60.0° |
| C20 | C19 | C18 | C24 | 179.6° | 179.9° |
| C20 | C19 | C18 | C17 | 179.5° | 180.0° |
| C20 | C19 | C24 | C25 | 179.3° | 179.7° |
| C19 | C20 | H201 | H202 | 118.4° | 119.9° |
| C20 | C19 | C24 | H241 | 0.7° | 0.1° |
| C20 | C19 | C18 | H181 | 0.5° | 0.1° |
| C19 | C18 | C17 | H181 | 180.0° | 179.9° |
| C18 | C19 | C24 | C25 | 0.4° | 0.2° |
| C19 | C18 | C17 | C16 | 0.8° | 0.1° |
| C19 | C18 | C17 | H171 | 179.2° | 179.7° |
| C18 | C19 | C20 | H201 | 171.6° | 30.1° |
| C18 | C19 | C20 | H202 | 69.5° | 150.0° |
| C18 | C19 | C24 | H241 | 179.6° | 179.7° |
| C24 | C19 | C18 | C17 | 0.1° | 0.1° |
| C19 | C24 | C25 | H241 | 180.0° | 179.6° |
| C19 | C24 | C25 | C16 | 0.3° | 0.5° |
| C24 | C19 | C20 | H201 | 8.8° | 150.1° |
| C24 | C19 | C20 | H202 | 110.2° | 30.1° |
| C24 | C19 | C18 | H181 | 179.9° | 180.0° |
| C19 | C24 | C25 | H251 | 179.7° | 179.9° |
| C18 | C17 | C16 | H171 | 180.0° | 179.7° |
| C18 | C17 | C16 | C25 | 1.4° | 0.3° |
| C18 | C17 | C16 | C15 | 178.3° | 179.8° |
| C24 | C25 | C16 | C17 | 1.2° | 0.6° |
| C24 | C25 | C16 | H251 | 180.0° | 179.4° |
| C24 | C25 | C16 | C15 | 178.2° | 179.5° |
| C17 | C16 | C25 | C15 | 177.0° | 180.0° |
| C17 | C16 | C15 | C11 | 130.9° | 64.9° |
| C17 | C16 | C15 | C02 | 53.3° | 114.7° |
| C16 | C17 | C18 | H181 | 179.2° | 180.0° |
| C17 | C16 | C25 | H251 | 178.8° | 180.0° |
| C25 | C16 | C15 | C11 | 52.1° | 115.1° |
| C25 | C16 | C15 | C02 | 123.7° | 65.3° |
| C25 | C16 | C17 | H171 | 178.6° | 180.0° |
| C16 | C25 | C24 | H241 | 179.7° | 179.9° |
| C16 | C15 | C11 | C12 | 6.8° | 0.3° |
| C16 | C15 | C11 | C02 | 176.5° | 179.7° |
| C16 | C15 | C11 | N10 | 177.7° | 179.8° |
| C16 | C15 | C02 | C01 | 1.7° | 0.3° |
| C16 | C15 | C02 | C03 | 177.9° | 179.7° |
| C15 | C16 | C17 | H171 | 1.7° | 0.0° |
| C15 | C16 | C25 | H251 | 1.8° | 0.1° |
| O14 | C12 | O13 | C11 | 172.3° | 179.9° |
| O14 | C12 | C11 | C15 | 30.1° | 0.1° |
| O14 | C12 | C11 | N10 | 144.9° | 180.0° |
| O14 | C12 | O13 | H1 | 0.0° | 0.1° |
| O13 | C12 | C11 | C15 | 157.4° | 180.0° |
| O13 | C12 | C11 | N10 | 27.5° | 0.1° |
| C12 | C11 | C15 | N10 | 175.6° | 179.9° |
| C12 | C11 | C15 | C02 | 176.8° | 179.9° |
| C12 | C11 | N10 | C03 | 176.5° | 180.0° |
| C12 | C11 | N10 | H101 | 3.5° | 0.1° |
| C11 | C12 | O13 | H1 | 172.3° | 180.0° |
| C11 | C15 | C02 | C01 | 178.3° | 180.0° |
| C11 | C15 | C02 | C03 | 1.3° | 0.0° |
| C15 | C11 | N10 | C03 | 0.6° | 0.0° |
| C15 | C11 | N10 | H101 | 179.4° | 180.0° |
| C02 | C15 | C11 | N10 | 1.2° | 0.0° |
| C15 | C02 | C01 | C03 | 179.5° | 180.0° |
| C15 | C02 | C03 | N10 | 1.0° | 0.0° |
| C15 | C02 | C03 | C04 | 179.4° | 180.0° |
| C15 | C02 | C01 | H011 | 89.8° | 90.0° |
| C15 | C02 | C01 | H012 | 150.2° | 150.0° |
| C15 | C02 | C01 | H013 | 30.2° | 30.0° |
| C11 | N10 | C03 | C02 | 0.3° | 0.0° |
| C11 | N10 | C03 | H101 | 180.0° | 179.9° |
| C11 | N10 | C03 | C04 | 179.9° | 180.0° |
| C01 | C02 | C03 | N10 | 178.6° | 180.0° |
| C01 | C02 | C03 | C04 | 0.9° | 0.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H013 | 120.0° | 120.0° |
| C02 | C01 | H012 | H013 | 120.0° | 120.0° |
| C02 | C03 | N10 | C04 | 179.6° | 180.0° |
| C02 | C03 | C04 | C05 | 42.7° | 135.0° |
| C02 | C03 | C04 | C09 | 139.9° | 45.3° |
| C03 | C02 | C01 | H011 | 89.7° | 90.0° |
| C03 | C02 | C01 | H012 | 30.2° | 30.0° |
| C03 | C02 | C01 | H013 | 150.2° | 150.0° |
| C02 | C03 | N10 | H101 | 179.7° | 179.9° |
| N10 | C03 | C04 | C05 | 137.8° | 45.0° |
| N10 | C03 | C04 | C09 | 39.6° | 134.7° |
| C03 | C04 | C05 | C09 | 177.4° | 179.7° |
| C03 | C04 | C05 | C06 | 179.0° | 180.0° |
| C03 | C04 | C09 | C08 | 179.3° | 179.8° |
| C03 | C04 | C05 | H051 | 1.0° | 0.1° |
| C03 | C04 | C09 | H091 | 0.7° | 0.0° |
| C04 | C03 | N10 | H101 | 0.1° | 0.0° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C05 | C04 | C09 | C08 | 1.9° | 0.5° |
| C04 | C05 | C06 | C07 | 0.8° | 0.0° |
| C04 | C05 | C06 | H061 | 179.1° | 180.0° |
| C05 | C04 | C09 | H091 | 178.1° | 179.7° |
| C09 | C04 | C05 | C06 | 1.7° | 0.2° |
| C04 | C09 | C08 | H091 | 180.0° | 179.8° |
| C04 | C09 | C08 | C07 | 1.1° | 0.5° |
| C09 | C04 | C05 | H051 | 178.3° | 179.8° |
| C04 | C09 | C08 | H081 | 178.9° | 179.7° |
| C05 | C06 | C07 | H061 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 0.1° | 0.0° |
| C05 | C06 | C07 | H071 | 179.9° | 180.0° |
| C09 | C08 | C07 | C06 | 0.3° | 0.3° |
| C09 | C08 | C07 | H081 | 180.0° | 179.8° |
| C09 | C08 | C07 | H071 | 179.7° | 179.8° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C07 | C06 | C05 | H051 | 179.2° | 180.0° |
| C06 | C07 | C08 | H081 | 179.7° | 180.0° |
| C08 | C07 | C06 | H061 | 179.8° | 179.9° |
| C07 | C08 | C09 | H091 | 178.8° | 179.7° |
| H171 | C17 | C18 | H181 | 0.8° | 0.3° |
| H241 | C24 | C25 | H251 | 0.3° | 0.5° |
| H011 | C01 | H012 | H013 | 120.0° | 120.0° |
| H051 | C05 | C06 | H061 | 0.8° | 0.0° |
| H061 | C06 | C07 | H071 | 0.2° | 0.0° |
| H071 | C07 | C08 | H081 | 0.3° | 0.0° |
| H081 | C08 | C09 | H091 | 1.1° | 0.0° |
