A1EKJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F19 | C15 | sing | 1.35Å | 1.36Å | |
| C16 | C15 | doub | 1.39Å | 1.37Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.37Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.35Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.37Å | Aromatic |
| C14 | C13 | doub | 1.40Å | 1.36Å | Aromatic |
| C18 | C13 | sing | 1.40Å | 1.37Å | Aromatic |
| C13 | C11 | sing | 1.48Å | 1.51Å | |
| O12 | C11 | doub | 1.22Å | 1.18Å | |
| C11 | N10 | sing | 1.35Å | 1.46Å | |
| C04 | C02 | sing | 1.53Å | 1.52Å | |
| N10 | C08 | sing | 1.39Å | 1.44Å | |
| C03 | C02 | sing | 1.53Å | 1.52Å | |
| N09 | C08 | doub | 1.30Å | 1.38Å | Aromatic |
| N09 | C05 | sing | 1.32Å | 1.46Å | Aromatic |
| C02 | C05 | sing | 1.51Å | 1.51Å | |
| C02 | C01 | sing | 1.53Å | 1.52Å | |
| C08 | S07 | sing | 1.71Å | 1.61Å | Aromatic |
| C05 | C06 | doub | 1.34Å | 1.41Å | Aromatic |
| S07 | C06 | sing | 1.76Å | 1.59Å | Aromatic |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C03 | H4 | sing | 1.09Å | 1.10Å | |
| C03 | H5 | sing | 1.09Å | 1.10Å | |
| C03 | H6 | sing | 1.09Å | 1.10Å | |
| C04 | H7 | sing | 1.09Å | 1.10Å | |
| C04 | H8 | sing | 1.09Å | 1.10Å | |
| C04 | H9 | sing | 1.09Å | 1.10Å | |
| C06 | H10 | sing | 1.08Å | 1.08Å | |
| C14 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C17 | H13 | sing | 1.08Å | 1.08Å | |
| C18 | H14 | sing | 1.08Å | 1.08Å | |
| N10 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F19 | C15 | C16 | 122.7° | 120.0° |
| F19 | C15 | C14 | 118.6° | 120.0° |
| C15 | C16 | C17 | 121.8° | 120.3° |
| C16 | C15 | C14 | 118.6° | 120.1° |
| C15 | C16 | H12 | 119.1° | 119.9° |
| C16 | C17 | C18 | 118.0° | 120.2° |
| C17 | C16 | H12 | 119.1° | 119.9° |
| C16 | C17 | H13 | 121.0° | 119.9° |
| C15 | C14 | C13 | 121.5° | 119.8° |
| C15 | C14 | H11 | 119.2° | 120.1° |
| C17 | C18 | C13 | 120.9° | 119.9° |
| C18 | C17 | H13 | 121.0° | 120.0° |
| C17 | C18 | H14 | 119.6° | 120.0° |
| C14 | C13 | C18 | 119.1° | 119.8° |
| C14 | C13 | C11 | 113.4° | 120.1° |
| C13 | C14 | H11 | 119.2° | 120.1° |
| C18 | C13 | C11 | 127.5° | 120.1° |
| C13 | C18 | H14 | 119.5° | 120.1° |
| C13 | C11 | O12 | 112.8° | 120.0° |
| C13 | C11 | N10 | 130.0° | 120.0° |
| O12 | C11 | N10 | 117.1° | 120.0° |
| C11 | N10 | C08 | 129.9° | 120.0° |
| C11 | N10 | H15 | 115.1° | 120.0° |
| C04 | C02 | C03 | 107.5° | 109.5° |
| C04 | C02 | C05 | 107.2° | 109.5° |
| C04 | C02 | C01 | 113.3° | 109.4° |
| C02 | C04 | H7 | 109.5° | 109.4° |
| C02 | C04 | H8 | 109.5° | 109.5° |
| C02 | C04 | H9 | 109.5° | 109.5° |
| N10 | C08 | N09 | 127.4° | 125.0° |
| N10 | C08 | S07 | 123.2° | 124.9° |
| C08 | N10 | H15 | 115.0° | 119.9° |
| C03 | C02 | C05 | 112.1° | 109.5° |
| C03 | C02 | C01 | 110.5° | 109.5° |
| C02 | C03 | H4 | 109.5° | 109.5° |
| C02 | C03 | H5 | 109.5° | 109.4° |
| C02 | C03 | H6 | 109.5° | 109.4° |
| C08 | N09 | C05 | 111.3° | 117.0° |
| N09 | C08 | S07 | 109.4° | 110.1° |
| N09 | C05 | C02 | 123.3° | 122.8° |
| N09 | C05 | C06 | 110.5° | 114.5° |
| C05 | C02 | C01 | 106.3° | 109.5° |
| C02 | C05 | C06 | 126.2° | 122.7° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.5° |
| C02 | C01 | H3 | 109.5° | 109.4° |
| C08 | S07 | C06 | 99.8° | 90.3° |
| C05 | C06 | S07 | 108.9° | 108.1° |
| C05 | C06 | H10 | 125.5° | 125.9° |
| S07 | C06 | H10 | 125.6° | 126.0° |
| H1 | C01 | H2 | 109.4° | 109.5° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H4 | C03 | H5 | 109.4° | 109.4° |
| H4 | C03 | H6 | 109.5° | 109.6° |
| H5 | C03 | H6 | 109.5° | 109.4° |
| H7 | C04 | H8 | 109.5° | 109.5° |
| H7 | C04 | H9 | 109.4° | 109.5° |
| H8 | C04 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F19 | C15 | C16 | C14 | 179.0° | 179.9° |
| F19 | C15 | C16 | C17 | 179.4° | 180.0° |
| F19 | C15 | C14 | C13 | 179.5° | 180.0° |
| F19 | C15 | C14 | H11 | 0.4° | 0.0° |
| F19 | C15 | C16 | H12 | 0.6° | 0.0° |
| C15 | C16 | C17 | H12 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.0° | 0.2° |
| C16 | C15 | C14 | C13 | 1.5° | 0.1° |
| C16 | C15 | C14 | H11 | 178.5° | 180.0° |
| C15 | C16 | C17 | H13 | 180.0° | 180.0° |
| C17 | C16 | C15 | C14 | 0.4° | 0.1° |
| C16 | C17 | C18 | H13 | 180.0° | 179.7° |
| C16 | C17 | C18 | C13 | 0.6° | 0.6° |
| C16 | C17 | C18 | H14 | 179.4° | 180.0° |
| C15 | C14 | C13 | H11 | 180.0° | 180.0° |
| C15 | C14 | C13 | C18 | 2.0° | 0.2° |
| C15 | C14 | C13 | C11 | 178.4° | 180.0° |
| C14 | C15 | C16 | H12 | 179.6° | 179.9° |
| C17 | C18 | C13 | C14 | 1.6° | 0.6° |
| C17 | C18 | C13 | H14 | 180.0° | 179.4° |
| C17 | C18 | C13 | C11 | 179.0° | 179.7° |
| C18 | C17 | C16 | H12 | 180.0° | 179.7° |
| C14 | C13 | C18 | C11 | 179.4° | 179.8° |
| C14 | C13 | C11 | O12 | 2.3° | 0.0° |
| C14 | C13 | C11 | N10 | 175.6° | 180.0° |
| C14 | C13 | C18 | H14 | 178.4° | 180.0° |
| C18 | C13 | C11 | O12 | 177.1° | 179.7° |
| C18 | C13 | C11 | N10 | 5.0° | 0.2° |
| C18 | C13 | C14 | H11 | 178.0° | 179.7° |
| C13 | C18 | C17 | H13 | 179.4° | 179.7° |
| C13 | C11 | O12 | N10 | 178.2° | 180.0° |
| C13 | C11 | N10 | C08 | 1.6° | 180.0° |
| C11 | C13 | C14 | H11 | 1.6° | 0.0° |
| C11 | C13 | C18 | H14 | 1.0° | 0.2° |
| C13 | C11 | N10 | H15 | 178.4° | 0.0° |
| O12 | C11 | N10 | C08 | 179.4° | 0.0° |
| O12 | C11 | N10 | H15 | 0.6° | 180.0° |
| C11 | N10 | C08 | H15 | 180.0° | 180.0° |
| C11 | N10 | C08 | N09 | 26.2° | 179.9° |
| C11 | N10 | C08 | S07 | 155.5° | 0.0° |
| C04 | C02 | C03 | C05 | 117.5° | 120.0° |
| C04 | C02 | C03 | C01 | 124.1° | 120.0° |
| C04 | C02 | C05 | N09 | 17.5° | 14.7° |
| C04 | C02 | C05 | C01 | 121.4° | 120.0° |
| C04 | C02 | C05 | C06 | 161.9° | 165.0° |
| C04 | C02 | C01 | H1 | 180.0° | 60.0° |
| C04 | C02 | C01 | H2 | 60.0° | 60.0° |
| C04 | C02 | C01 | H3 | 60.0° | 180.0° |
| C04 | C02 | C03 | H4 | 180.0° | 179.9° |
| C04 | C02 | C03 | H5 | 60.0° | 60.0° |
| C04 | C02 | C03 | H6 | 60.0° | 60.0° |
| C02 | C04 | H7 | H8 | 120.0° | 120.0° |
| C02 | C04 | H7 | H9 | 120.0° | 120.0° |
| C02 | C04 | H8 | H9 | 120.0° | 120.1° |
| N10 | C08 | N09 | S07 | 178.5° | 179.9° |
| N10 | C08 | N09 | C05 | 179.5° | 179.8° |
| N10 | C08 | S07 | C06 | 180.0° | 180.0° |
| C03 | C02 | C05 | N09 | 100.2° | 134.7° |
| C03 | C02 | C05 | C01 | 120.9° | 120.0° |
| C03 | C02 | C05 | C06 | 80.3° | 45.0° |
| C03 | C02 | C01 | H1 | 59.3° | 179.9° |
| C03 | C02 | C01 | H2 | 60.7° | 60.0° |
| C03 | C02 | C01 | H3 | 179.3° | 60.0° |
| C02 | C03 | H4 | H5 | 120.0° | 120.0° |
| C02 | C03 | H4 | H6 | 120.0° | 120.0° |
| C02 | C03 | H5 | H6 | 120.0° | 119.9° |
| C03 | C02 | C04 | H7 | 180.0° | 60.0° |
| C03 | C02 | C04 | H8 | 60.0° | 60.0° |
| C03 | C02 | C04 | H9 | 60.0° | 180.0° |
| C08 | N09 | C05 | C02 | 178.7° | 180.0° |
| C08 | N09 | C05 | C06 | 1.8° | 0.3° |
| N09 | C08 | S07 | C06 | 1.4° | 0.0° |
| N09 | C08 | N10 | H15 | 153.8° | 0.1° |
| N09 | C05 | C02 | C06 | 179.4° | 179.7° |
| N09 | C05 | C02 | C01 | 138.9° | 105.3° |
| C05 | N09 | C08 | S07 | 2.0° | 0.1° |
| N09 | C05 | C06 | S07 | 0.8° | 0.3° |
| N09 | C05 | C06 | H10 | 179.2° | 179.8° |
| C02 | C05 | C06 | S07 | 179.7° | 180.0° |
| C05 | C02 | C01 | H1 | 62.6° | 59.9° |
| C05 | C02 | C01 | H2 | 177.4° | 180.0° |
| C05 | C02 | C01 | H3 | 57.4° | 60.0° |
| C05 | C02 | C03 | H4 | 62.4° | 60.0° |
| C05 | C02 | C03 | H5 | 57.5° | 180.0° |
| C05 | C02 | C03 | H6 | 177.6° | 60.1° |
| C05 | C02 | C04 | H7 | 59.3° | 60.0° |
| C05 | C02 | C04 | H8 | 179.3° | 180.0° |
| C05 | C02 | C04 | H9 | 60.7° | 60.0° |
| C02 | C05 | C06 | H10 | 0.3° | 0.0° |
| C01 | C02 | C05 | C06 | 40.6° | 75.0° |
| C02 | C01 | H1 | H2 | 120.0° | 120.0° |
| C02 | C01 | H1 | H3 | 120.0° | 119.9° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C01 | C02 | C03 | H4 | 55.9° | 59.9° |
| C01 | C02 | C03 | H5 | 175.9° | 60.0° |
| C01 | C02 | C03 | H6 | 64.1° | 180.0° |
| C01 | C02 | C04 | H7 | 57.6° | 180.0° |
| C01 | C02 | C04 | H8 | 62.4° | 60.0° |
| C01 | C02 | C04 | H9 | 177.6° | 60.0° |
| C08 | S07 | C06 | C05 | 0.3° | 0.2° |
| C08 | S07 | C06 | H10 | 179.7° | 179.9° |
| S07 | C08 | N10 | H15 | 24.5° | 180.0° |
| C05 | C06 | S07 | H10 | 180.0° | 180.0° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H4 | C03 | H5 | H6 | 120.0° | 120.1° |
| H7 | C04 | H8 | H9 | 120.0° | 120.0° |
| H12 | C16 | C17 | H13 | 0.0° | 0.0° |
| H13 | C17 | C18 | H14 | 0.6° | 0.3° |
