EM0
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| F1 | C1 | sing | 1.35Å | 1.35Å | |
| C1 | C2 | doub | 1.39Å | 1.38Å | Aromatic |
| C1 | C6 | sing | 1.38Å | 1.37Å | Aromatic |
| C2 | C3 | sing | 1.38Å | 1.40Å | Aromatic |
| C16 | C6 | sing | 1.51Å | 1.51Å | |
| C6 | C5 | doub | 1.38Å | 1.41Å | Aromatic |
| C3 | C4 | doub | 1.38Å | 1.42Å | Aromatic |
| C5 | C4 | sing | 1.38Å | 1.41Å | Aromatic |
| C4 | S1 | sing | 1.76Å | 1.63Å | |
| O2 | S1 | doub | 1.42Å | 1.45Å | |
| S1 | N1 | sing | 1.66Å | 1.58Å | |
| S1 | O1 | doub | 1.42Å | 1.43Å | |
| C8 | C9 | doub | 1.38Å | 1.40Å | Aromatic |
| C8 | C7 | sing | 1.39Å | 1.40Å | Aromatic |
| C9 | C10 | sing | 1.39Å | 1.40Å | Aromatic |
| N1 | C7 | sing | 1.40Å | 1.42Å | |
| C7 | C12 | doub | 1.39Å | 1.40Å | Aromatic |
| C10 | N2 | sing | 1.40Å | 1.37Å | |
| C10 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| N2 | C13 | sing | 1.34Å | 1.33Å | |
| C12 | C11 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C14 | sing | 1.51Å | 1.47Å | |
| C13 | O3 | doub | 1.22Å | 1.23Å | |
| C13 | N3 | sing | 1.35Å | 1.40Å | |
| C14 | N3 | sing | 1.47Å | 1.46Å | |
| N3 | C15 | sing | 1.46Å | 1.46Å | |
| C16 | H1 | sing | 1.09Å | 1.10Å | |
| C16 | H2 | sing | 1.09Å | 1.10Å | |
| C16 | H3 | sing | 1.09Å | 1.10Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C3 | H5 | sing | 1.08Å | 1.08Å | |
| C2 | H6 | sing | 1.08Å | 1.08Å | |
| N1 | H7 | sing | 0.97Å | 1.00Å | |
| C12 | H8 | sing | 1.08Å | 1.08Å | |
| C14 | H9 | sing | 1.09Å | 1.10Å | |
| C14 | H10 | sing | 1.09Å | 1.10Å | |
| C15 | H11 | sing | 1.09Å | 1.10Å | |
| C15 | H12 | sing | 1.09Å | 1.10Å | |
| C15 | H13 | sing | 1.09Å | 1.10Å | |
| N2 | H14 | sing | 0.97Å | 1.00Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| C8 | H16 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| F1 | C1 | C2 | 120.0° | 120.1° |
| F1 | C1 | C6 | 118.7° | 120.1° |
| C2 | C1 | C6 | 121.3° | 119.9° |
| C1 | C2 | C3 | 118.7° | 120.0° |
| C1 | C2 | H6 | 120.7° | 119.9° |
| C1 | C6 | C16 | 120.8° | 120.0° |
| C1 | C6 | C5 | 118.2° | 120.0° |
| C2 | C3 | C4 | 124.4° | 120.0° |
| C2 | C3 | H5 | 117.8° | 120.0° |
| C3 | C2 | H6 | 120.7° | 120.1° |
| C16 | C6 | C5 | 121.0° | 120.0° |
| C6 | C16 | H1 | 109.5° | 109.5° |
| C6 | C16 | H2 | 109.5° | 109.4° |
| C6 | C16 | H3 | 109.5° | 109.4° |
| C6 | C5 | C4 | 125.3° | 120.0° |
| C6 | C5 | H4 | 117.4° | 120.0° |
| C3 | C4 | C5 | 111.9° | 120.0° |
| C3 | C4 | S1 | 123.0° | 120.0° |
| C4 | C3 | H5 | 117.8° | 120.0° |
| C5 | C4 | S1 | 124.6° | 120.0° |
| C4 | C5 | H4 | 117.3° | 120.0° |
| C4 | S1 | O2 | 106.1° | 106.4° |
| C4 | S1 | N1 | 106.0° | 107.2° |
| C4 | S1 | O1 | 107.3° | 106.4° |
| O2 | S1 | N1 | 107.0° | 106.4° |
| O2 | S1 | O1 | 117.5° | 123.2° |
| N1 | S1 | O1 | 112.2° | 106.4° |
| S1 | N1 | C7 | 122.9° | 120.0° |
| S1 | N1 | H7 | 106.0° | 120.0° |
| C9 | C8 | C7 | 121.9° | 120.2° |
| C8 | C9 | C10 | 119.3° | 119.9° |
| C8 | C9 | H15 | 120.3° | 120.0° |
| C9 | C8 | H16 | 119.0° | 119.8° |
| C8 | C7 | N1 | 118.9° | 120.0° |
| C8 | C7 | C12 | 117.7° | 119.9° |
| C7 | C8 | H16 | 119.0° | 119.9° |
| C9 | C10 | N2 | 119.8° | 120.6° |
| C9 | C10 | C11 | 119.4° | 119.6° |
| C10 | C9 | H15 | 120.3° | 120.1° |
| N1 | C7 | C12 | 123.2° | 120.0° |
| C7 | N1 | H7 | 106.0° | 120.0° |
| C7 | C12 | C11 | 121.5° | 119.6° |
| C7 | C12 | H8 | 119.2° | 120.2° |
| N2 | C10 | C11 | 120.9° | 119.8° |
| C10 | N2 | C13 | 123.1° | 122.9° |
| C10 | N2 | H14 | 118.5° | 118.5° |
| C10 | C11 | C12 | 120.1° | 120.7° |
| C10 | C11 | C14 | 119.5° | 118.1° |
| N2 | C13 | O3 | 120.7° | 118.5° |
| N2 | C13 | N3 | 118.9° | 123.1° |
| C13 | N2 | H14 | 118.4° | 118.6° |
| C12 | C11 | C14 | 120.4° | 121.2° |
| C11 | C12 | H8 | 119.3° | 120.2° |
| C11 | C14 | N3 | 114.0° | 116.9° |
| C11 | C14 | H9 | 108.3° | 107.9° |
| C11 | C14 | H10 | 108.3° | 108.0° |
| O3 | C13 | N3 | 120.3° | 118.5° |
| C13 | N3 | C14 | 123.2° | 119.2° |
| C13 | N3 | C15 | 119.5° | 120.4° |
| C14 | N3 | C15 | 117.3° | 120.4° |
| N3 | C14 | H9 | 108.3° | 108.0° |
| N3 | C14 | H10 | 108.3° | 108.0° |
| N3 | C15 | H11 | 109.5° | 109.5° |
| N3 | C15 | H12 | 109.5° | 109.5° |
| N3 | C15 | H13 | 109.5° | 109.5° |
| H1 | C16 | H2 | 109.5° | 109.5° |
| H1 | C16 | H3 | 109.4° | 109.5° |
| H2 | C16 | H3 | 109.5° | 109.5° |
| H9 | C14 | H10 | 109.5° | 107.8° |
| H11 | C15 | H12 | 109.5° | 109.5° |
| H11 | C15 | H13 | 109.4° | 109.5° |
| H12 | C15 | H13 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| F1 | C1 | C2 | C6 | 177.8° | 179.7° |
| F1 | C1 | C2 | C3 | 178.7° | 179.7° |
| F1 | C1 | C6 | C16 | 0.8° | 0.0° |
| F1 | C1 | C6 | C5 | 177.9° | 180.0° |
| F1 | C1 | C2 | H6 | 1.3° | 0.0° |
| C1 | C2 | C3 | H6 | 180.0° | 179.7° |
| C2 | C1 | C6 | C16 | 178.6° | 179.7° |
| C2 | C1 | C6 | C5 | 0.1° | 0.3° |
| C1 | C2 | C3 | C4 | 4.1° | 0.6° |
| C1 | C2 | C3 | H5 | 175.9° | 179.7° |
| C6 | C1 | C2 | C3 | 0.9° | 0.6° |
| C1 | C6 | C16 | C5 | 178.7° | 179.9° |
| C1 | C6 | C5 | C4 | 2.5° | 0.1° |
| C1 | C6 | C16 | H1 | 89.3° | 90.0° |
| C1 | C6 | C16 | H2 | 150.7° | 150.0° |
| C1 | C6 | C16 | H3 | 30.6° | 30.0° |
| C1 | C6 | C5 | H4 | 177.5° | 180.0° |
| C6 | C1 | C2 | H6 | 179.1° | 179.7° |
| C2 | C3 | C4 | H5 | 180.0° | 179.7° |
| C2 | C3 | C4 | C5 | 5.8° | 0.3° |
| C2 | C3 | C4 | S1 | 178.0° | 179.7° |
| C16 | C6 | C5 | C4 | 176.2° | 180.0° |
| C6 | C16 | H1 | H2 | 120.0° | 120.0° |
| C6 | C16 | H1 | H3 | 120.0° | 120.0° |
| C6 | C16 | H2 | H3 | 120.0° | 119.9° |
| C16 | C6 | C5 | H4 | 3.8° | 0.0° |
| C6 | C5 | C4 | C3 | 5.0° | 0.1° |
| C6 | C5 | C4 | H4 | 180.0° | 180.0° |
| C6 | C5 | C4 | S1 | 177.0° | 180.0° |
| C5 | C6 | C16 | H1 | 89.4° | 89.9° |
| C5 | C6 | C16 | H2 | 30.6° | 30.1° |
| C5 | C6 | C16 | H3 | 150.7° | 150.0° |
| C3 | C4 | C5 | S1 | 172.0° | 180.0° |
| C3 | C4 | S1 | O2 | 60.0° | 161.9° |
| C3 | C4 | S1 | N1 | 53.6° | 84.6° |
| C3 | C4 | S1 | O1 | 173.6° | 29.0° |
| C3 | C4 | C5 | H4 | 174.9° | 180.0° |
| C4 | C3 | C2 | H6 | 175.9° | 179.7° |
| C5 | C4 | S1 | O2 | 128.9° | 18.2° |
| C5 | C4 | S1 | N1 | 117.6° | 95.4° |
| C5 | C4 | S1 | O1 | 2.5° | 151.1° |
| C5 | C4 | C3 | H5 | 174.2° | 180.0° |
| C4 | S1 | O2 | N1 | 112.8° | 114.1° |
| C4 | S1 | O2 | O1 | 120.0° | 122.9° |
| C4 | S1 | N1 | O1 | 116.8° | 113.5° |
| C4 | S1 | N1 | C7 | 65.2° | 63.4° |
| S1 | C4 | C5 | H4 | 2.9° | 0.0° |
| S1 | C4 | C3 | H5 | 2.0° | 0.0° |
| C4 | S1 | N1 | H7 | 173.0° | 116.7° |
| O2 | S1 | N1 | O1 | 130.3° | 132.9° |
| O2 | S1 | N1 | C7 | 178.1° | 50.2° |
| O2 | S1 | N1 | H7 | 60.1° | 129.8° |
| S1 | N1 | C7 | C8 | 110.8° | 75.5° |
| S1 | N1 | C7 | H7 | 121.8° | 180.0° |
| S1 | N1 | C7 | C12 | 63.8° | 104.8° |
| O1 | S1 | N1 | C7 | 51.7° | 176.9° |
| O1 | S1 | N1 | H7 | 70.2° | 3.1° |
| C9 | C8 | C7 | H16 | 180.0° | 179.4° |
| C8 | C9 | C10 | H15 | 180.0° | 179.6° |
| C9 | C8 | C7 | N1 | 178.1° | 179.7° |
| C9 | C8 | C7 | C12 | 3.2° | 0.6° |
| C8 | C9 | C10 | N2 | 179.0° | 179.7° |
| C8 | C9 | C10 | C11 | 0.5° | 0.4° |
| C7 | C8 | C9 | C10 | 1.7° | 0.6° |
| C8 | C7 | N1 | C12 | 174.6° | 179.7° |
| C8 | C7 | C12 | C11 | 2.6° | 0.3° |
| C8 | C7 | N1 | H7 | 127.4° | 104.5° |
| C8 | C7 | C12 | H8 | 177.4° | 179.8° |
| C7 | C8 | C9 | H15 | 178.3° | 179.8° |
| C9 | C10 | N2 | C11 | 179.5° | 179.9° |
| C9 | C10 | N2 | C13 | 173.7° | 179.9° |
| C9 | C10 | C11 | C12 | 1.2° | 0.1° |
| C9 | C10 | C11 | C14 | 179.0° | 180.0° |
| C9 | C10 | N2 | H14 | 6.3° | 0.1° |
| C10 | C9 | C8 | H16 | 178.3° | 179.9° |
| N1 | C7 | C12 | C11 | 177.2° | 179.9° |
| N1 | C7 | C12 | H8 | 2.8° | 0.0° |
| N1 | C7 | C8 | H16 | 1.9° | 0.3° |
| C7 | C12 | C11 | C10 | 0.4° | 0.1° |
| C7 | C12 | C11 | H8 | 180.0° | 179.9° |
| C7 | C12 | C11 | C14 | 179.4° | 180.0° |
| C12 | C7 | N1 | H7 | 58.1° | 75.2° |
| C12 | C7 | C8 | H16 | 176.8° | 180.0° |
| C10 | N2 | C13 | H14 | 180.0° | 180.0° |
| N2 | C10 | C11 | C12 | 178.3° | 180.0° |
| N2 | C10 | C11 | C14 | 1.5° | 0.1° |
| C10 | N2 | C13 | O3 | 175.4° | 180.0° |
| C10 | N2 | C13 | N3 | 5.4° | 0.0° |
| N2 | C10 | C9 | H15 | 1.0° | 0.2° |
| C11 | C10 | N2 | C13 | 6.8° | 0.1° |
| C10 | C11 | C12 | C14 | 179.8° | 179.9° |
| C10 | C11 | C14 | N3 | 4.3° | 0.1° |
| C10 | C11 | C12 | H8 | 179.6° | 180.0° |
| C10 | C11 | C14 | H9 | 125.0° | 122.0° |
| C10 | C11 | C14 | H10 | 116.4° | 121.8° |
| C11 | C10 | N2 | H14 | 173.2° | 179.9° |
| C11 | C10 | C9 | H15 | 179.5° | 180.0° |
| N2 | C13 | O3 | N3 | 179.2° | 180.0° |
| N2 | C13 | N3 | C14 | 1.3° | 0.0° |
| N2 | C13 | N3 | C15 | 179.0° | 179.9° |
| C12 | C11 | C14 | N3 | 175.9° | 180.0° |
| C12 | C11 | C14 | H9 | 55.2° | 58.1° |
| C12 | C11 | C14 | H10 | 63.5° | 58.1° |
| C11 | C14 | N3 | C13 | 5.8° | 0.0° |
| C11 | C14 | N3 | H9 | 120.7° | 121.8° |
| C11 | C14 | N3 | H10 | 120.6° | 121.9° |
| C11 | C14 | N3 | C15 | 176.4° | 180.0° |
| C14 | C11 | C12 | H8 | 0.6° | 0.1° |
| C11 | C14 | H9 | H10 | 117.9° | 116.4° |
| O3 | C13 | N3 | C14 | 178.0° | 180.0° |
| O3 | C13 | N3 | C15 | 0.2° | 0.0° |
| O3 | C13 | N2 | H14 | 4.6° | 0.0° |
| C13 | N3 | C14 | C15 | 177.8° | 180.0° |
| C13 | N3 | C14 | H9 | 126.5° | 121.9° |
| C13 | N3 | C14 | H10 | 114.8° | 121.9° |
| C13 | N3 | C15 | H11 | 180.0° | 90.0° |
| C13 | N3 | C15 | H12 | 60.0° | 30.1° |
| C13 | N3 | C15 | H13 | 60.0° | 150.0° |
| N3 | C13 | N2 | H14 | 174.6° | 180.0° |
| N3 | C14 | H9 | H10 | 117.9° | 116.4° |
| C14 | N3 | C15 | H11 | 2.1° | 90.0° |
| C14 | N3 | C15 | H12 | 117.9° | 150.0° |
| C14 | N3 | C15 | H13 | 122.1° | 30.0° |
| C15 | N3 | C14 | H9 | 55.7° | 58.2° |
| C15 | N3 | C14 | H10 | 63.0° | 58.1° |
| N3 | C15 | H11 | H12 | 120.0° | 120.0° |
| N3 | C15 | H11 | H13 | 120.0° | 120.0° |
| N3 | C15 | H12 | H13 | 120.0° | 120.0° |
| H1 | C16 | H2 | H3 | 120.0° | 120.1° |
| H5 | C3 | C2 | H6 | 4.1° | 0.0° |
| H11 | C15 | H12 | H13 | 120.0° | 120.0° |
| H15 | C9 | C8 | H16 | 1.7° | 0.4° |
