A1JFO
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | C01 | sing | 1.51Å | 1.53Å | |
| C03 | C02 | doub | 1.37Å | 1.39Å | Aromatic |
| C05 | C04 | doub | 1.40Å | 1.39Å | Aromatic |
| C06 | C05 | sing | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C09 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C04 | C03 | sing | 1.48Å | 1.52Å | |
| N10 | C03 | sing | 1.37Å | 1.32Å | Aromatic |
| C11 | N10 | sing | 1.38Å | 1.31Å | Aromatic |
| O13 | C12 | sing | 1.35Å | 1.26Å | |
| O14 | C12 | doub | 1.22Å | 1.27Å | |
| C12 | C11 | sing | 1.42Å | 1.51Å | |
| C15 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C15 | sing | 1.48Å | 1.51Å | |
| C17 | C16 | doub | 1.39Å | 1.38Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.38Å | Aromatic |
| CL19 | C18 | sing | 1.74Å | 1.75Å | |
| C20 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.37Å | Aromatic |
| CL22 | C21 | sing | 1.74Å | 1.76Å | |
| C23 | C21 | doub | 1.38Å | 1.38Å | Aromatic |
| C02 | C15 | sing | 1.40Å | 1.39Å | Aromatic |
| C04 | C09 | sing | 1.40Å | 1.38Å | Aromatic |
| C16 | C23 | sing | 1.39Å | 1.38Å | Aromatic |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C01 | H013 | sing | 1.09Å | 1.10Å | |
| C01 | H011 | sing | 1.09Å | 1.10Å | |
| C01 | H012 | 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 | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| O13 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C01 | C02 | C03 | 127.1° | 126.0° |
| C01 | C02 | C15 | 127.5° | 126.2° |
| C02 | C01 | H013 | 109.5° | 109.5° |
| C02 | C01 | H011 | 109.5° | 109.5° |
| C02 | C01 | H012 | 109.5° | 109.4° |
| C02 | C03 | C04 | 129.0° | 125.6° |
| C02 | C03 | N10 | 109.2° | 108.9° |
| C03 | C02 | C15 | 105.4° | 107.8° |
| C04 | C05 | C06 | 118.9° | 119.8° |
| C05 | C04 | C03 | 122.1° | 120.1° |
| C05 | C04 | C09 | 120.4° | 119.8° |
| C04 | C05 | H051 | 120.5° | 120.1° |
| C05 | C06 | C07 | 120.7° | 120.1° |
| C06 | C05 | H051 | 120.5° | 120.1° |
| C05 | C06 | H061 | 119.6° | 119.9° |
| C06 | C07 | C08 | 119.8° | 120.4° |
| C07 | C06 | H061 | 119.6° | 119.9° |
| C06 | C07 | H071 | 120.1° | 119.8° |
| C07 | C08 | C09 | 119.8° | 120.1° |
| C08 | C07 | H071 | 120.1° | 119.8° |
| C07 | C08 | H081 | 120.1° | 120.0° |
| C08 | C09 | C04 | 120.3° | 119.8° |
| C09 | C08 | H081 | 120.1° | 119.9° |
| C08 | C09 | H091 | 119.9° | 120.1° |
| C04 | C03 | N10 | 121.8° | 125.5° |
| C03 | C04 | C09 | 117.5° | 120.1° |
| C03 | N10 | C11 | 110.2° | 108.7° |
| C03 | N10 | H101 | 124.9° | 125.6° |
| N10 | C11 | C12 | 122.7° | 126.2° |
| N10 | C11 | C15 | 108.4° | 107.6° |
| C11 | N10 | H101 | 124.9° | 125.6° |
| O13 | C12 | O14 | 120.5° | 120.0° |
| O13 | C12 | C11 | 118.9° | 120.0° |
| C12 | O13 | H1 | 109.5° | 114.0° |
| O14 | C12 | C11 | 120.3° | 120.0° |
| C12 | C11 | C15 | 128.7° | 126.2° |
| C11 | C15 | C16 | 127.0° | 126.5° |
| C11 | C15 | C02 | 106.8° | 107.0° |
| C15 | C16 | C17 | 121.6° | 120.1° |
| C16 | C15 | C02 | 126.1° | 126.5° |
| C15 | C16 | C23 | 118.3° | 120.1° |
| C16 | C17 | C18 | 118.3° | 119.9° |
| C17 | C16 | C23 | 120.1° | 119.8° |
| C16 | C17 | H171 | 120.9° | 120.1° |
| C17 | C18 | CL19 | 119.7° | 119.9° |
| C17 | C18 | C20 | 123.0° | 120.1° |
| C18 | C17 | H171 | 120.8° | 120.0° |
| CL19 | C18 | C20 | 117.3° | 120.0° |
| C18 | C20 | C21 | 117.1° | 120.2° |
| C18 | C20 | H201 | 121.5° | 119.9° |
| C20 | C21 | CL22 | 118.6° | 119.9° |
| C20 | C21 | C23 | 122.1° | 120.1° |
| C21 | C20 | H201 | 121.4° | 119.9° |
| CL22 | C21 | C23 | 119.3° | 119.9° |
| C21 | C23 | C16 | 119.4° | 119.8° |
| C21 | C23 | H231 | 120.3° | 120.1° |
| C04 | C09 | H091 | 119.8° | 120.1° |
| C16 | C23 | H231 | 120.3° | 120.1° |
| H013 | C01 | H011 | 109.5° | 109.5° |
| H013 | C01 | H012 | 109.5° | 109.5° |
| H011 | C01 | H012 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C01 | C02 | C03 | C15 | 177.3° | 180.0° |
| C01 | C02 | C03 | C04 | 3.0° | 0.0° |
| C01 | C02 | C03 | N10 | 177.5° | 180.0° |
| C01 | C02 | C15 | C11 | 177.0° | 180.0° |
| C01 | C02 | C15 | C16 | 0.6° | 0.2° |
| C02 | C01 | H013 | H011 | 120.0° | 120.0° |
| C02 | C01 | H013 | H012 | 120.0° | 120.0° |
| C02 | C01 | H011 | H012 | 120.0° | 120.0° |
| C02 | C03 | C04 | C05 | 43.1° | 44.7° |
| C02 | C03 | C04 | N10 | 179.4° | 180.0° |
| C02 | C03 | N10 | C11 | 0.6° | 0.0° |
| C03 | C02 | C15 | C11 | 0.2° | 0.0° |
| C03 | C02 | C15 | C16 | 177.9° | 179.7° |
| C02 | C03 | C04 | C09 | 138.4° | 135.0° |
| C03 | C02 | C01 | H013 | 91.7° | 90.0° |
| C03 | C02 | C01 | H011 | 148.3° | 30.1° |
| C03 | C02 | C01 | H012 | 28.4° | 150.0° |
| C02 | C03 | N10 | H101 | 179.4° | 179.9° |
| C04 | C05 | C06 | H051 | 180.0° | 180.0° |
| C04 | C05 | C06 | C07 | 1.2° | 0.0° |
| C05 | C04 | C09 | C08 | 1.9° | 0.6° |
| C05 | C04 | C03 | C09 | 178.5° | 179.7° |
| C05 | C04 | C03 | N10 | 136.4° | 135.3° |
| C04 | C05 | C06 | H061 | 178.8° | 180.0° |
| C05 | C04 | C09 | H091 | 178.1° | 179.8° |
| C05 | C06 | C07 | H061 | 180.0° | 179.9° |
| C05 | C06 | C07 | C08 | 1.0° | 0.1° |
| C06 | C05 | C04 | C03 | 179.9° | 180.0° |
| C06 | C05 | C04 | C09 | 1.6° | 0.3° |
| C05 | C06 | C07 | H071 | 179.1° | 179.9° |
| C06 | C07 | C08 | H071 | 180.0° | 180.0° |
| C06 | C07 | C08 | C09 | 1.2° | 0.3° |
| C07 | C06 | C05 | H051 | 178.8° | 179.9° |
| C06 | C07 | C08 | H081 | 178.8° | 180.0° |
| C07 | C08 | C09 | H081 | 180.0° | 179.7° |
| C07 | C08 | C09 | C04 | 1.6° | 0.6° |
| C08 | C07 | C06 | H061 | 179.0° | 180.0° |
| C07 | C08 | C09 | H091 | 178.3° | 179.8° |
| C08 | C09 | C04 | C03 | 179.6° | 179.7° |
| C08 | C09 | C04 | H091 | 180.0° | 179.6° |
| C09 | C08 | C07 | H071 | 178.8° | 179.7° |
| C04 | C03 | N10 | C11 | 179.8° | 180.0° |
| C04 | C03 | C02 | C15 | 179.7° | 180.0° |
| C03 | C04 | C05 | H051 | 0.1° | 0.0° |
| C03 | C04 | C09 | H091 | 0.4° | 0.1° |
| C04 | C03 | N10 | H101 | 0.1° | 0.1° |
| C03 | N10 | C11 | H101 | 180.0° | 179.9° |
| C03 | N10 | C11 | C12 | 177.3° | 180.0° |
| C03 | N10 | C11 | C15 | 0.8° | 0.0° |
| N10 | C03 | C02 | C15 | 0.2° | 0.0° |
| N10 | C03 | C04 | C09 | 42.1° | 45.0° |
| N10 | C11 | C12 | O13 | 143.1° | 0.0° |
| N10 | C11 | C12 | O14 | 31.0° | 180.0° |
| N10 | C11 | C12 | C15 | 175.8° | 180.0° |
| N10 | C11 | C15 | C16 | 178.2° | 179.7° |
| N10 | C11 | C15 | C02 | 0.6° | 0.0° |
| O13 | C12 | O14 | C11 | 174.0° | 179.9° |
| O13 | C12 | C11 | C15 | 32.7° | 180.0° |
| O14 | C12 | C11 | C15 | 153.2° | 0.0° |
| O14 | C12 | O13 | H1 | 0.0° | 0.1° |
| C12 | C11 | C15 | C16 | 5.5° | 0.3° |
| C12 | C11 | C15 | C02 | 176.9° | 180.0° |
| C12 | C11 | N10 | H101 | 2.7° | 0.0° |
| C11 | C12 | O13 | H1 | 174.1° | 180.0° |
| C11 | C15 | C16 | C02 | 177.2° | 179.7° |
| C11 | C15 | C16 | C17 | 133.6° | 65.0° |
| C11 | C15 | C16 | C23 | 47.9° | 115.1° |
| C15 | C11 | N10 | H101 | 179.2° | 179.9° |
| C15 | C16 | C17 | C23 | 178.5° | 179.9° |
| C15 | C16 | C17 | C18 | 179.0° | 179.8° |
| C15 | C16 | C23 | C21 | 179.2° | 180.0° |
| C15 | C16 | C17 | H171 | 1.0° | 0.1° |
| C15 | C16 | C23 | H231 | 0.8° | 0.1° |
| C16 | C17 | C18 | H171 | 180.0° | 179.6° |
| C16 | C17 | C18 | CL19 | 180.0° | 180.0° |
| C16 | C17 | C18 | C20 | 0.0° | 0.0° |
| C17 | C16 | C23 | C21 | 0.6° | 0.1° |
| C17 | C16 | C15 | C02 | 49.2° | 114.7° |
| C17 | C16 | C23 | H231 | 179.3° | 180.0° |
| C17 | C18 | CL19 | C20 | 180.0° | 180.0° |
| C17 | C18 | C20 | C21 | 0.3° | 0.5° |
| C18 | C17 | C16 | C23 | 0.5° | 0.3° |
| C17 | C18 | C20 | H201 | 179.7° | 179.9° |
| CL19 | C18 | C20 | C21 | 179.7° | 179.5° |
| CL19 | C18 | C17 | H171 | 0.0° | 0.3° |
| CL19 | C18 | C20 | H201 | 0.3° | 0.1° |
| C18 | C20 | C21 | H201 | 180.0° | 179.4° |
| C18 | C20 | C21 | CL22 | 179.7° | 180.0° |
| C18 | C20 | C21 | C23 | 0.2° | 0.7° |
| C20 | C18 | C17 | H171 | 180.0° | 179.7° |
| C20 | C21 | CL22 | C23 | 179.5° | 179.2° |
| C20 | C21 | C23 | C16 | 0.3° | 0.4° |
| C20 | C21 | C23 | H231 | 179.7° | 179.5° |
| CL22 | C21 | C23 | C16 | 179.2° | 179.7° |
| CL22 | C21 | C20 | H201 | 0.3° | 0.6° |
| CL22 | C21 | C23 | H231 | 0.8° | 0.2° |
| C21 | C23 | C16 | H231 | 180.0° | 179.9° |
| C23 | C21 | C20 | H201 | 179.8° | 179.8° |
| C02 | C15 | C16 | C23 | 129.3° | 65.2° |
| C15 | C02 | C01 | H013 | 91.6° | 90.0° |
| C15 | C02 | C01 | H011 | 28.4° | 150.0° |
| C15 | C02 | C01 | H012 | 148.3° | 30.0° |
| C09 | C04 | C05 | H051 | 178.4° | 179.7° |
| C04 | C09 | C08 | H081 | 178.4° | 179.7° |
| C23 | C16 | C17 | H171 | 179.5° | 180.0° |
| H013 | C01 | H011 | H012 | 120.0° | 120.0° |
| H051 | C05 | C06 | H061 | 1.2° | 0.0° |
| H061 | C06 | C07 | H071 | 1.0° | 0.0° |
| H071 | C07 | C08 | H081 | 1.2° | 0.0° |
| H081 | C08 | C09 | H091 | 1.6° | 0.0° |
