JFX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N04 | N03 | sing | 1.40Å | 1.34Å | Aromatic |
| N04 | C05 | sing | 1.37Å | 1.35Å | Aromatic |
| C19 | C05 | sing | 1.39Å | 1.42Å | Aromatic |
| C19 | C18 | doub | 1.37Å | 1.39Å | Aromatic |
| N03 | C02 | doub | 1.30Å | 1.32Å | Aromatic |
| C05 | C06 | doub | 1.41Å | 1.38Å | Aromatic |
| C18 | C08 | sing | 1.40Å | 1.40Å | Aromatic |
| C02 | C06 | sing | 1.46Å | 1.44Å | Aromatic |
| C02 | C01 | sing | 1.51Å | 1.52Å | |
| C06 | C07 | sing | 1.40Å | 1.41Å | Aromatic |
| C08 | C07 | doub | 1.38Å | 1.40Å | Aromatic |
| C08 | N09 | sing | 1.40Å | 1.45Å | |
| N09 | S10 | sing | 1.66Å | 1.71Å | |
| S10 | O17 | doub | 1.42Å | 1.46Å | |
| S10 | C11 | sing | 1.81Å | 1.82Å | |
| S10 | O16 | doub | 1.42Å | 1.46Å | |
| C11 | C12 | sing | 1.53Å | 1.53Å | |
| C12 | C13 | sing | 1.53Å | 1.53Å | |
| C13 | C14 | sing | 1.53Å | 1.53Å | |
| C14 | F15 | sing | 1.40Å | 1.36Å | |
| C01 | H1 | sing | 1.09Å | 1.10Å | |
| C01 | H2 | sing | 1.09Å | 1.10Å | |
| C01 | H3 | sing | 1.09Å | 1.10Å | |
| C07 | H4 | sing | 1.08Å | 1.08Å | |
| C11 | H5 | sing | 1.09Å | 1.10Å | |
| C11 | H6 | sing | 1.09Å | 1.10Å | |
| C12 | H7 | sing | 1.09Å | 1.10Å | |
| C12 | H8 | sing | 1.09Å | 1.10Å | |
| C13 | H9 | sing | 1.09Å | 1.10Å | |
| C13 | H10 | sing | 1.09Å | 1.10Å | |
| C14 | H11 | sing | 1.09Å | 1.10Å | |
| C14 | H12 | sing | 1.09Å | 1.10Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| N09 | H16 | sing | 0.97Å | 1.00Å | |
| N04 | H15 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N03 | N04 | C05 | 111.0° | 109.1° |
| N04 | N03 | C02 | 108.3° | 110.1° |
| N03 | N04 | H15 | 124.5° | 125.5° |
| N04 | C05 | C19 | 132.5° | 133.7° |
| N04 | C05 | C06 | 107.4° | 106.7° |
| C05 | N04 | H15 | 124.5° | 125.4° |
| C05 | C19 | C18 | 120.0° | 120.1° |
| C19 | C05 | C06 | 120.0° | 119.6° |
| C05 | C19 | H14 | 120.0° | 120.0° |
| C19 | C18 | C08 | 120.0° | 120.7° |
| C19 | C18 | H13 | 120.0° | 119.7° |
| C18 | C19 | H14 | 120.0° | 119.9° |
| N03 | C02 | C06 | 108.5° | 107.8° |
| N03 | C02 | C01 | 125.7° | 126.1° |
| C05 | C06 | C02 | 104.8° | 106.3° |
| C05 | C06 | C07 | 120.0° | 119.7° |
| C18 | C08 | C07 | 120.1° | 120.4° |
| C18 | C08 | N09 | 118.8° | 119.8° |
| C08 | C18 | H13 | 120.0° | 119.6° |
| C06 | C02 | C01 | 125.8° | 126.0° |
| C02 | C06 | C07 | 135.2° | 134.0° |
| C02 | C01 | H1 | 109.5° | 109.5° |
| C02 | C01 | H2 | 109.5° | 109.4° |
| C02 | C01 | H3 | 109.5° | 109.5° |
| C06 | C07 | C08 | 119.8° | 119.5° |
| C06 | C07 | H4 | 120.1° | 120.3° |
| C07 | C08 | N09 | 121.0° | 119.8° |
| C08 | C07 | H4 | 120.1° | 120.3° |
| C08 | N09 | S10 | 121.9° | 120.0° |
| C08 | N09 | H16 | 106.3° | 120.0° |
| N09 | S10 | O17 | 110.6° | 104.3° |
| N09 | S10 | C11 | 110.2° | 104.5° |
| N09 | S10 | O16 | 110.8° | 104.3° |
| S10 | N09 | H16 | 106.3° | 120.0° |
| O17 | S10 | C11 | 111.6° | 110.6° |
| O17 | S10 | O16 | 101.7° | 121.0° |
| C11 | S10 | O16 | 111.6° | 110.5° |
| S10 | C11 | C12 | 111.0° | 109.5° |
| S10 | C11 | H5 | 109.1° | 109.5° |
| S10 | C11 | H6 | 109.1° | 109.5° |
| C11 | C12 | C13 | 111.0° | 109.5° |
| C12 | C11 | H5 | 109.1° | 109.5° |
| C12 | C11 | H6 | 109.1° | 109.5° |
| C11 | C12 | H7 | 109.1° | 109.5° |
| C11 | C12 | H8 | 109.1° | 109.5° |
| C12 | C13 | C14 | 111.8° | 109.5° |
| C13 | C12 | H7 | 109.1° | 109.5° |
| C13 | C12 | H8 | 109.1° | 109.5° |
| C12 | C13 | H9 | 108.9° | 109.5° |
| C12 | C13 | H10 | 108.9° | 109.5° |
| C13 | C14 | F15 | 110.4° | 109.5° |
| C14 | C13 | H9 | 108.9° | 109.5° |
| C14 | C13 | H10 | 108.9° | 109.5° |
| C13 | C14 | H11 | 109.3° | 109.5° |
| C13 | C14 | H12 | 109.2° | 109.5° |
| F15 | C14 | H11 | 109.3° | 109.5° |
| F15 | C14 | H12 | 109.3° | 109.4° |
| H1 | C01 | H2 | 109.5° | 109.4° |
| H1 | C01 | H3 | 109.5° | 109.5° |
| H2 | C01 | H3 | 109.5° | 109.5° |
| H5 | C11 | H6 | 109.5° | 109.5° |
| H7 | C12 | H8 | 109.5° | 109.4° |
| H9 | C13 | H10 | 109.5° | 109.4° |
| H11 | C14 | H12 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N03 | N04 | C05 | H15 | 180.0° | 179.8° |
| N03 | N04 | C05 | C19 | 179.8° | 180.0° |
| N03 | N04 | C05 | C06 | 0.1° | 0.4° |
| N04 | N03 | C02 | C06 | 0.0° | 0.0° |
| N04 | N03 | C02 | C01 | 179.9° | 179.7° |
| N04 | C05 | C19 | C06 | 179.7° | 179.5° |
| N04 | C05 | C19 | C18 | 179.9° | 179.5° |
| C05 | N04 | N03 | C02 | 0.0° | 0.3° |
| N04 | C05 | C06 | C02 | 0.1° | 0.4° |
| N04 | C05 | C06 | C07 | 180.0° | 179.7° |
| N04 | C05 | C19 | H14 | 0.1° | 0.4° |
| C05 | C19 | C18 | H14 | 180.0° | 179.9° |
| C05 | C19 | C18 | C08 | 0.1° | 0.1° |
| C19 | C05 | C06 | C02 | 179.9° | 179.9° |
| C19 | C05 | C06 | C07 | 0.2° | 0.0° |
| C05 | C19 | C18 | H13 | 179.8° | 179.9° |
| C19 | C05 | N04 | H15 | 0.2° | 0.2° |
| C18 | C19 | C05 | C06 | 0.2° | 0.1° |
| C19 | C18 | C08 | H13 | 180.0° | 180.0° |
| C19 | C18 | C08 | C07 | 0.1° | 0.0° |
| C19 | C18 | C08 | N09 | 180.0° | 179.9° |
| N03 | C02 | C06 | C05 | 0.1° | 0.3° |
| N03 | C02 | C06 | C01 | 179.9° | 179.7° |
| N03 | C02 | C06 | C07 | 179.9° | 179.9° |
| N03 | C02 | C01 | H1 | 0.0° | 90.2° |
| N03 | C02 | C01 | H2 | 120.0° | 29.7° |
| N03 | C02 | C01 | H3 | 120.0° | 149.7° |
| C02 | N03 | N04 | H15 | 180.0° | 179.9° |
| C05 | C06 | C02 | C07 | 179.8° | 179.9° |
| C05 | C06 | C02 | C01 | 179.8° | 180.0° |
| C05 | C06 | C07 | C08 | 0.2° | 0.1° |
| C05 | C06 | C07 | H4 | 179.8° | 180.0° |
| C06 | C05 | C19 | H14 | 179.8° | 180.0° |
| C06 | C05 | N04 | H15 | 179.9° | 179.8° |
| C18 | C08 | C07 | C06 | 0.1° | 0.1° |
| C18 | C08 | C07 | N09 | 179.9° | 179.9° |
| C18 | C08 | N09 | S10 | 173.6° | 46.4° |
| C18 | C08 | C07 | H4 | 179.9° | 180.0° |
| C08 | C18 | C19 | H14 | 179.9° | 179.9° |
| C18 | C08 | N09 | H16 | 51.9° | 133.7° |
| C02 | C06 | C07 | C08 | 180.0° | 180.0° |
| C06 | C02 | C01 | H1 | 180.0° | 90.1° |
| C06 | C02 | C01 | H2 | 59.9° | 150.0° |
| C06 | C02 | C01 | H3 | 60.0° | 30.0° |
| C02 | C06 | C07 | H4 | 0.0° | 0.1° |
| C01 | C02 | C06 | C07 | 0.0° | 0.1° |
| C02 | C01 | H1 | H2 | 120.0° | 119.9° |
| C02 | C01 | H1 | H3 | 120.0° | 120.0° |
| C02 | C01 | H2 | H3 | 120.0° | 120.0° |
| C06 | C07 | C08 | H4 | 180.0° | 179.9° |
| C06 | C07 | C08 | N09 | 180.0° | 180.0° |
| C07 | C08 | N09 | S10 | 6.3° | 133.7° |
| C07 | C08 | C18 | H13 | 179.9° | 180.0° |
| C07 | C08 | N09 | H16 | 128.0° | 46.2° |
| C08 | N09 | S10 | H16 | 121.8° | 179.9° |
| C08 | N09 | S10 | O17 | 57.5° | 55.3° |
| C08 | N09 | S10 | C11 | 66.3° | 60.8° |
| C08 | N09 | S10 | O16 | 169.5° | 176.8° |
| N09 | C08 | C07 | H4 | 0.0° | 0.1° |
| N09 | C08 | C18 | H13 | 0.0° | 0.1° |
| N09 | S10 | O17 | C11 | 123.1° | 111.8° |
| N09 | S10 | O17 | O16 | 117.8° | 116.7° |
| N09 | S10 | C11 | O16 | 123.7° | 111.6° |
| N09 | S10 | C11 | C12 | 135.4° | 175.0° |
| N09 | S10 | C11 | H5 | 15.2° | 65.0° |
| N09 | S10 | C11 | H6 | 104.3° | 55.0° |
| O17 | S10 | C11 | O16 | 113.1° | 136.8° |
| O17 | S10 | C11 | C12 | 101.3° | 73.4° |
| O17 | S10 | C11 | H5 | 138.4° | 46.6° |
| O17 | S10 | C11 | H6 | 18.9° | 166.6° |
| O17 | S10 | N09 | H16 | 64.3° | 124.8° |
| S10 | C11 | C12 | H5 | 120.2° | 120.0° |
| S10 | C11 | C12 | H6 | 120.2° | 120.0° |
| S10 | C11 | C12 | C13 | 126.4° | 180.0° |
| S10 | C11 | H5 | H6 | 119.3° | 120.0° |
| S10 | C11 | C12 | H7 | 113.4° | 60.0° |
| S10 | C11 | C12 | H8 | 6.2° | 60.0° |
| C11 | S10 | N09 | H16 | 171.9° | 119.1° |
| O16 | S10 | C11 | C12 | 11.8° | 63.4° |
| O16 | S10 | C11 | H5 | 108.5° | 176.6° |
| O16 | S10 | C11 | H6 | 132.0° | 56.6° |
| O16 | S10 | N09 | H16 | 47.8° | 3.1° |
| C11 | C12 | C13 | H7 | 120.3° | 120.0° |
| C11 | C12 | C13 | H8 | 120.2° | 120.1° |
| C11 | C12 | C13 | C14 | 120.3° | 180.0° |
| C12 | C11 | H5 | H6 | 119.3° | 120.0° |
| C11 | C12 | H7 | H8 | 119.3° | 120.0° |
| C11 | C12 | C13 | H9 | 119.4° | 60.0° |
| C11 | C12 | C13 | H10 | 0.1° | 59.9° |
| C12 | C13 | C14 | H9 | 120.4° | 120.0° |
| C12 | C13 | C14 | H10 | 120.3° | 120.0° |
| C12 | C13 | C14 | F15 | 179.2° | 180.0° |
| C13 | C12 | C11 | H5 | 6.1° | 60.0° |
| C13 | C12 | C11 | H6 | 113.4° | 60.0° |
| C13 | C12 | H7 | H8 | 119.3° | 119.9° |
| C12 | C13 | H9 | H10 | 118.9° | 119.9° |
| C12 | C13 | C14 | H11 | 59.1° | 60.0° |
| C12 | C13 | C14 | H12 | 60.6° | 60.0° |
| C13 | C14 | F15 | H11 | 120.1° | 120.0° |
| C13 | C14 | F15 | H12 | 120.1° | 120.0° |
| C14 | C13 | C12 | H7 | 0.0° | 60.0° |
| C14 | C13 | C12 | H8 | 119.5° | 60.0° |
| C14 | C13 | H9 | H10 | 118.9° | 120.0° |
| C13 | C14 | H11 | H12 | 119.6° | 120.1° |
| F15 | C14 | C13 | H9 | 60.4° | 60.0° |
| F15 | C14 | C13 | H10 | 58.9° | 60.0° |
| F15 | C14 | H11 | H12 | 119.6° | 119.9° |
| H1 | C01 | H2 | H3 | 120.0° | 120.0° |
| H5 | C11 | C12 | H7 | 126.4° | 60.0° |
| H5 | C11 | C12 | H8 | 114.1° | 180.0° |
| H6 | C11 | C12 | H7 | 6.9° | 180.0° |
| H6 | C11 | C12 | H8 | 126.4° | 60.0° |
| H7 | C12 | C13 | H9 | 120.4° | NaN° |
| H7 | C12 | C13 | H10 | 120.4° | 60.1° |
| H8 | C12 | C13 | H9 | 0.8° | 60.1° |
| H8 | C12 | C13 | H10 | 120.1° | 180.0° |
| H9 | C13 | C14 | H11 | 179.4° | 180.0° |
| H9 | C13 | C14 | H12 | 59.7° | 60.0° |
| H10 | C13 | C14 | H11 | 61.3° | 60.0° |
| H10 | C13 | C14 | H12 | 179.0° | 180.0° |
| H13 | C18 | C19 | H14 | 0.2° | 0.0° |
