9EN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| S21 | C22 | sing | 1.82Å | 1.60Å | |
| S21 | C20 | sing | 1.82Å | 1.59Å | |
| C22 | C23 | sing | 1.53Å | 1.53Å | |
| C23 | N18 | sing | 1.46Å | 1.66Å | |
| F24 | C14 | sing | 1.35Å | 1.36Å | |
| C20 | C19 | sing | 1.53Å | 1.52Å | |
| C19 | N18 | sing | 1.46Å | 1.66Å | |
| N18 | C15 | sing | 1.40Å | 1.46Å | |
| C14 | C15 | doub | 1.39Å | 1.38Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
| O10 | C09 | doub | 1.22Å | 1.18Å | |
| C13 | C12 | doub | 1.39Å | 1.39Å | Aromatic |
| C16 | C17 | doub | 1.38Å | 1.40Å | Aromatic |
| C09 | N08 | sing | 1.34Å | 1.46Å | |
| C09 | O11 | sing | 1.34Å | 1.44Å | |
| C12 | C17 | sing | 1.39Å | 1.39Å | Aromatic |
| C12 | N08 | sing | 1.40Å | 1.47Å | |
| N08 | C07 | sing | 1.47Å | 1.43Å | |
| O11 | C06 | sing | 1.46Å | 1.41Å | |
| C07 | C06 | sing | 1.54Å | 1.48Å | |
| C06 | C05 | sing | 1.53Å | 1.53Å | |
| N04 | C05 | sing | 1.47Å | 1.46Å | |
| N04 | C02 | sing | 1.35Å | 1.46Å | |
| C02 | C01 | sing | 1.51Å | 1.52Å | |
| C02 | O03 | doub | 1.21Å | 1.18Å | |
| C13 | H1 | sing | 1.08Å | 1.08Å | |
| C17 | H2 | sing | 1.08Å | 1.08Å | |
| C20 | H3 | sing | 1.09Å | 1.10Å | |
| C20 | H4 | sing | 1.09Å | 1.10Å | |
| C22 | H5 | sing | 1.09Å | 1.10Å | |
| C22 | H6 | sing | 1.09Å | 1.10Å | |
| C01 | H7 | sing | 1.09Å | 1.10Å | |
| C01 | H8 | sing | 1.09Å | 1.10Å | |
| C01 | H9 | sing | 1.09Å | 1.10Å | |
| N04 | H10 | sing | 0.97Å | 1.00Å | |
| C05 | H11 | sing | 1.09Å | 1.10Å | |
| C05 | H12 | sing | 1.09Å | 1.10Å | |
| C06 | H13 | sing | 1.09Å | 1.10Å | |
| C07 | H14 | sing | 1.09Å | 1.10Å | |
| C07 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C19 | H17 | sing | 1.09Å | 1.10Å | |
| C19 | H18 | sing | 1.09Å | 1.10Å | |
| C23 | H19 | sing | 1.09Å | 1.10Å | |
| C23 | H20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C22 | S21 | C20 | 109.9° | 101.9° |
| S21 | C22 | C23 | 115.0° | 108.4° |
| S21 | C22 | H5 | 108.1° | 109.6° |
| S21 | C22 | H6 | 108.1° | 109.7° |
| S21 | C20 | C19 | 109.8° | 108.5° |
| S21 | C20 | H3 | 109.4° | 109.6° |
| S21 | C20 | H4 | 109.4° | 109.8° |
| C22 | C23 | N18 | 113.7° | 109.9° |
| C23 | C22 | H5 | 108.0° | 109.7° |
| C23 | C22 | H6 | 108.1° | 109.7° |
| C22 | C23 | H19 | 108.4° | 109.4° |
| C22 | C23 | H20 | 108.4° | 109.5° |
| C23 | N18 | C19 | 104.2° | 112.5° |
| C23 | N18 | C15 | 122.3° | 111.0° |
| N18 | C23 | H19 | 108.4° | 109.4° |
| N18 | C23 | H20 | 108.4° | 109.4° |
| F24 | C14 | C15 | 120.0° | 120.1° |
| F24 | C14 | C13 | 119.4° | 120.0° |
| C20 | C19 | N18 | 118.2° | 109.9° |
| C19 | C20 | H3 | 109.4° | 109.6° |
| C19 | C20 | H4 | 109.4° | 109.6° |
| C20 | C19 | H17 | 107.3° | 109.5° |
| C20 | C19 | H18 | 107.2° | 109.4° |
| C19 | N18 | C15 | 117.1° | 111.0° |
| N18 | C19 | H17 | 107.2° | 109.4° |
| N18 | C19 | H18 | 107.2° | 109.4° |
| N18 | C15 | C14 | 119.0° | 120.0° |
| N18 | C15 | C16 | 122.2° | 120.0° |
| C15 | C14 | C13 | 120.5° | 120.0° |
| C14 | C15 | C16 | 118.8° | 120.0° |
| C14 | C13 | C12 | 121.8° | 119.9° |
| C14 | C13 | H1 | 119.1° | 120.0° |
| C15 | C16 | C17 | 120.5° | 120.0° |
| C15 | C16 | H16 | 119.7° | 120.0° |
| O10 | C09 | N08 | 126.2° | 123.0° |
| O10 | C09 | O11 | 125.5° | 123.0° |
| C13 | C12 | C17 | 117.6° | 120.0° |
| C13 | C12 | N08 | 118.4° | 120.0° |
| C12 | C13 | H1 | 119.1° | 120.0° |
| C16 | C17 | C12 | 120.7° | 120.1° |
| C16 | C17 | H2 | 119.7° | 119.9° |
| C17 | C16 | H16 | 119.7° | 120.0° |
| N08 | C09 | O11 | 108.3° | 113.9° |
| C09 | N08 | C12 | 124.3° | 125.6° |
| C09 | N08 | C07 | 105.7° | 108.8° |
| C09 | O11 | C06 | 104.3° | 109.3° |
| C17 | C12 | N08 | 124.0° | 120.0° |
| C12 | C17 | H2 | 119.6° | 120.0° |
| C12 | N08 | C07 | 130.0° | 125.6° |
| N08 | C07 | C06 | 106.1° | 103.8° |
| N08 | C07 | H14 | 110.3° | 110.6° |
| N08 | C07 | H15 | 110.3° | 110.7° |
| O11 | C06 | C07 | 105.9° | 104.1° |
| O11 | C06 | C05 | 109.8° | 110.5° |
| O11 | C06 | H13 | 109.7° | 110.5° |
| C07 | C06 | C05 | 114.5° | 110.5° |
| C07 | C06 | H13 | 108.8° | 110.5° |
| C06 | C07 | H14 | 110.3° | 110.6° |
| C06 | C07 | H15 | 110.3° | 110.5° |
| C06 | C05 | N04 | 115.4° | 109.4° |
| C06 | C05 | H11 | 107.9° | 109.5° |
| C06 | C05 | H12 | 107.9° | 109.5° |
| C05 | C06 | H13 | 108.1° | 110.5° |
| C05 | N04 | C02 | 119.9° | 120.0° |
| C05 | N04 | H10 | 120.1° | 120.0° |
| N04 | C05 | H11 | 108.0° | 109.4° |
| N04 | C05 | H12 | 108.0° | 109.5° |
| N04 | C02 | C01 | 122.7° | 120.0° |
| N04 | C02 | O03 | 119.9° | 120.1° |
| C02 | N04 | H10 | 120.0° | 120.0° |
| C01 | C02 | O03 | 117.4° | 120.0° |
| C02 | C01 | H7 | 109.5° | 109.5° |
| C02 | C01 | H8 | 109.5° | 109.5° |
| C02 | C01 | H9 | 109.5° | 109.4° |
| H3 | C20 | H4 | 109.5° | 109.6° |
| H5 | C22 | H6 | 109.5° | 109.7° |
| H7 | C01 | H8 | 109.4° | 109.5° |
| H7 | C01 | H9 | 109.5° | 109.5° |
| H8 | C01 | H9 | 109.5° | 109.5° |
| H11 | C05 | H12 | 109.5° | 109.5° |
| H14 | C07 | H15 | 109.5° | 110.4° |
| H17 | C19 | H18 | 109.5° | 109.3° |
| H19 | C23 | H20 | 109.5° | 109.3° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S21 | C22 | C23 | H5 | 120.8° | 119.7° |
| S21 | C22 | C23 | H6 | 120.8° | 119.8° |
| S21 | C22 | C23 | N18 | 55.1° | 62.1° |
| C22 | S21 | C20 | C19 | 53.4° | 51.3° |
| C22 | S21 | C20 | H3 | 173.5° | 68.3° |
| C22 | S21 | C20 | H4 | 66.6° | 171.1° |
| S21 | C22 | H5 | H6 | 117.5° | 120.5° |
| S21 | C22 | C23 | H19 | 175.7° | 177.9° |
| S21 | C22 | C23 | H20 | 65.5° | 58.1° |
| C20 | S21 | C22 | C23 | 55.1° | 51.4° |
| S21 | C20 | C19 | H3 | 120.0° | 119.7° |
| S21 | C20 | C19 | H4 | 120.0° | 119.9° |
| S21 | C20 | C19 | N18 | 57.7° | 62.0° |
| S21 | C20 | H3 | H4 | 119.9° | 120.7° |
| C20 | S21 | C22 | H5 | 65.7° | 68.4° |
| C20 | S21 | C22 | H6 | 175.9° | 171.1° |
| S21 | C20 | C19 | H17 | 63.5° | 58.1° |
| S21 | C20 | C19 | H18 | 178.9° | 177.9° |
| C22 | C23 | N18 | H19 | 120.6° | 120.0° |
| C22 | C23 | N18 | H20 | 120.6° | 120.2° |
| C22 | C23 | N18 | C19 | 49.0° | 72.7° |
| C22 | C23 | N18 | C15 | 175.3° | 162.2° |
| C23 | C22 | H5 | H6 | 117.5° | 120.5° |
| C22 | C23 | H19 | H20 | 118.1° | 119.9° |
| C23 | N18 | C19 | C20 | 53.2° | 72.7° |
| C23 | N18 | C19 | C15 | 138.4° | 125.0° |
| C23 | N18 | C15 | C14 | 68.6° | 113.8° |
| C23 | N18 | C15 | C16 | 113.0° | 65.9° |
| N18 | C23 | C22 | H5 | 65.7° | 57.6° |
| N18 | C23 | C22 | H6 | 175.9° | 178.1° |
| C23 | N18 | C19 | H17 | 68.1° | 47.5° |
| C23 | N18 | C19 | H18 | 174.5° | 167.2° |
| N18 | C23 | H19 | H20 | 118.1° | 119.8° |
| F24 | C14 | C15 | N18 | 1.5° | 0.3° |
| F24 | C14 | C15 | C13 | 179.8° | 180.0° |
| F24 | C14 | C15 | C16 | 179.8° | 180.0° |
| F24 | C14 | C13 | C12 | 179.7° | 180.0° |
| F24 | C14 | C13 | H1 | 0.3° | 0.2° |
| C20 | C19 | N18 | H17 | 121.3° | 120.2° |
| C20 | C19 | N18 | H18 | 121.2° | 120.1° |
| C20 | C19 | N18 | C15 | 168.4° | 162.3° |
| C19 | C20 | H3 | H4 | 119.9° | 120.3° |
| C20 | C19 | H17 | H18 | 116.0° | 119.8° |
| C19 | N18 | C15 | C14 | 61.8° | 120.4° |
| C19 | N18 | C15 | C16 | 116.5° | 60.0° |
| N18 | C19 | C20 | H3 | 177.7° | 57.7° |
| N18 | C19 | C20 | H4 | 62.3° | 178.0° |
| N18 | C19 | H17 | H18 | 116.0° | 119.8° |
| C19 | N18 | C23 | H19 | 169.6° | 167.2° |
| C19 | N18 | C23 | H20 | 71.6° | 47.5° |
| N18 | C15 | C14 | C16 | 178.4° | 179.7° |
| N18 | C15 | C14 | C13 | 178.8° | 179.7° |
| N18 | C15 | C16 | C17 | 178.9° | 180.0° |
| N18 | C15 | C16 | H16 | 1.0° | 0.3° |
| C15 | N18 | C19 | H17 | 70.3° | 77.5° |
| C15 | N18 | C19 | H18 | 47.2° | 42.2° |
| C15 | N18 | C23 | H19 | 54.7° | 42.2° |
| C15 | N18 | C23 | H20 | 64.1° | 77.6° |
| C15 | C14 | C13 | C12 | 0.0° | 0.0° |
| C14 | C15 | C16 | C17 | 0.6° | 0.3° |
| C15 | C14 | C13 | H1 | 180.0° | 179.8° |
| C14 | C15 | C16 | H16 | 179.4° | 180.0° |
| C13 | C14 | C15 | C16 | 0.4° | 0.0° |
| C14 | C13 | C12 | H1 | 180.0° | 179.8° |
| C14 | C13 | C12 | C17 | 0.3° | 0.3° |
| C14 | C13 | C12 | N08 | 179.9° | 179.8° |
| C15 | C16 | C17 | H16 | 180.0° | 179.7° |
| C15 | C16 | C17 | C12 | 0.4° | 0.6° |
| C15 | C16 | C17 | H2 | 179.7° | 180.0° |
| O10 | C09 | N08 | O11 | 179.7° | 180.0° |
| O10 | C09 | N08 | C12 | 11.0° | 0.1° |
| O10 | C09 | N08 | C07 | 170.2° | 179.9° |
| O10 | C09 | O11 | C06 | 153.8° | 179.9° |
| C13 | C12 | C17 | C16 | 0.1° | 0.6° |
| C13 | C12 | N08 | C09 | 21.8° | 0.0° |
| C13 | C12 | C17 | N08 | 179.7° | 180.0° |
| C13 | C12 | N08 | C07 | 156.7° | 180.0° |
| C13 | C12 | C17 | H2 | 179.9° | 180.0° |
| C16 | C17 | C12 | H2 | 180.0° | 179.4° |
| C16 | C17 | C12 | N08 | 179.7° | 179.5° |
| C09 | N08 | C12 | C17 | 158.6° | 179.9° |
| C09 | N08 | C12 | C07 | 178.5° | 180.0° |
| N08 | C09 | O11 | C06 | 25.8° | 0.1° |
| C09 | N08 | C07 | C06 | 9.9° | 0.0° |
| C09 | N08 | C07 | H14 | 109.5° | 118.6° |
| C09 | N08 | C07 | H15 | 129.4° | 118.7° |
| O11 | C09 | N08 | C12 | 169.3° | 179.9° |
| O11 | C09 | N08 | C07 | 9.5° | 0.1° |
| C09 | O11 | C06 | C07 | 31.6° | 0.1° |
| C09 | O11 | C06 | C05 | 155.7° | 118.6° |
| C09 | O11 | C06 | H13 | 85.6° | 118.8° |
| C17 | C12 | N08 | C07 | 22.9° | 0.1° |
| C17 | C12 | C13 | H1 | 179.7° | 179.9° |
| C12 | C17 | C16 | H16 | 179.6° | 179.7° |
| C12 | N08 | C07 | C06 | 171.3° | 180.0° |
| N08 | C12 | C13 | H1 | 0.1° | 0.0° |
| N08 | C12 | C17 | H2 | 0.3° | 0.1° |
| C12 | N08 | C07 | H14 | 69.2° | 61.4° |
| C12 | N08 | C07 | H15 | 51.9° | 61.4° |
| N08 | C07 | C06 | O11 | 26.3° | 0.1° |
| N08 | C07 | C06 | H14 | 119.5° | 118.6° |
| N08 | C07 | C06 | H15 | 119.5° | 118.7° |
| N08 | C07 | C06 | C05 | 147.4° | 118.6° |
| N08 | C07 | C06 | H13 | 91.6° | 118.8° |
| N08 | C07 | H14 | H15 | 121.5° | 122.9° |
| O11 | C06 | C07 | C05 | 121.1° | 118.7° |
| O11 | C06 | C07 | H13 | 117.8° | 118.7° |
| O11 | C06 | C05 | H13 | 119.7° | 122.7° |
| O11 | C06 | C05 | N04 | 20.6° | 63.4° |
| O11 | C06 | C05 | H11 | 141.4° | 176.7° |
| O11 | C06 | C05 | H12 | 100.3° | 56.6° |
| O11 | C06 | C07 | H14 | 93.2° | 118.5° |
| O11 | C06 | C07 | H15 | 145.7° | 118.8° |
| C07 | C06 | C05 | H13 | 121.4° | 122.6° |
| C07 | C06 | C05 | N04 | 98.3° | 178.1° |
| C07 | C06 | C05 | H11 | 22.5° | 62.0° |
| C07 | C06 | C05 | H12 | 140.8° | 58.1° |
| C06 | C07 | H14 | H15 | 121.6° | 122.7° |
| C06 | C05 | N04 | H11 | 120.8° | 120.0° |
| C06 | C05 | N04 | H12 | 120.9° | 120.0° |
| C06 | C05 | N04 | C02 | 140.5° | 180.0° |
| C06 | C05 | N04 | H10 | 39.5° | 0.1° |
| C06 | C05 | H11 | H12 | 117.3° | 120.1° |
| C05 | C06 | C07 | H14 | 27.9° | 122.8° |
| C05 | C06 | C07 | H15 | 93.1° | 0.1° |
| C05 | N04 | C02 | H10 | 180.0° | 179.9° |
| C05 | N04 | C02 | C01 | 178.7° | 180.0° |
| C05 | N04 | C02 | O03 | 1.9° | 0.1° |
| N04 | C05 | H11 | H12 | 117.3° | 120.0° |
| N04 | C05 | C06 | H13 | 140.2° | 59.3° |
| N04 | C02 | C01 | O03 | 179.5° | 179.9° |
| N04 | C02 | C01 | H7 | 179.4° | 89.9° |
| N04 | C02 | C01 | H8 | 59.5° | 30.1° |
| N04 | C02 | C01 | H9 | 60.5° | 150.0° |
| C02 | N04 | C05 | H11 | 98.6° | 60.0° |
| C02 | N04 | C05 | H12 | 19.7° | 59.9° |
| C02 | C01 | H7 | H8 | 120.0° | 120.0° |
| C02 | C01 | H7 | H9 | 120.0° | 120.0° |
| C02 | C01 | H8 | H9 | 120.0° | 119.9° |
| C01 | C02 | N04 | H10 | 1.3° | 0.1° |
| O03 | C02 | C01 | H7 | 0.0° | 90.0° |
| O03 | C02 | C01 | H8 | 120.0° | 150.0° |
| O03 | C02 | C01 | H9 | 120.0° | 30.0° |
| O03 | C02 | N04 | H10 | 178.1° | 180.0° |
| H2 | C17 | C16 | H16 | 0.4° | 0.3° |
| H3 | C20 | C19 | H17 | 56.5° | 177.8° |
| H3 | C20 | C19 | H18 | 61.0° | 62.4° |
| H4 | C20 | C19 | H17 | 176.4° | 61.8° |
| H4 | C20 | C19 | H18 | 58.9° | 57.9° |
| H5 | C22 | C23 | H19 | 54.9° | 62.4° |
| H5 | C22 | C23 | H20 | 173.7° | 177.8° |
| H6 | C22 | C23 | H19 | 63.4° | 58.1° |
| H6 | C22 | C23 | H20 | 55.3° | 61.7° |
| H7 | C01 | H8 | H9 | 120.0° | 120.0° |
| H10 | N04 | C05 | H11 | 81.4° | 120.0° |
| H10 | N04 | C05 | H12 | 160.3° | 120.0° |
| H11 | C05 | C06 | H13 | 98.9° | 60.7° |
| H12 | C05 | C06 | H13 | 19.4° | 179.3° |
| H13 | C06 | C07 | H14 | 149.0° | 0.1° |
| H13 | C06 | C07 | H15 | 27.9° | 122.5° |
