EUM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| O3 | C2 | doub | 1.22Å | 1.23Å | |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C3 | sing | 1.40Å | 1.40Å | Aromatic |
| C16 | C6 | sing | 1.39Å | 1.39Å | Aromatic |
| C2 | C3 | sing | 1.47Å | 1.50Å | |
| C2 | N1 | sing | 1.35Å | 1.36Å | |
| C3 | C4 | doub | 1.40Å | 1.39Å | Aromatic |
| N | C | sing | 1.40Å | 1.43Å | |
| C6 | N2 | sing | 1.39Å | 1.38Å | |
| C6 | C5 | doub | 1.39Å | 1.39Å | Aromatic |
| N2 | C7 | sing | 1.47Å | 1.46Å | |
| N1 | C1 | sing | 1.40Å | 1.41Å | |
| C | C1 | doub | 1.39Å | 1.42Å | Aromatic |
| C | C21 | sing | 1.39Å | 1.41Å | Aromatic |
| C1 | C18 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.39Å | Aromatic |
| C21 | C20 | doub | 1.38Å | 1.38Å | Aromatic |
| C4 | C5 | sing | 1.38Å | 1.38Å | Aromatic |
| C19 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C7 | C8 | sing | 1.51Å | 1.52Å | |
| N3 | C8 | sing | 1.35Å | 1.32Å | |
| N3 | C9 | sing | 1.46Å | 1.44Å | |
| C8 | O2 | doub | 1.21Å | 1.23Å | |
| C9 | C10 | sing | 1.51Å | 1.51Å | |
| C10 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C10 | C15 | sing | 1.38Å | 1.39Å | Aromatic |
| C11 | C12 | sing | 1.38Å | 1.38Å | Aromatic |
| C15 | C14 | doub | 1.38Å | 1.39Å | Aromatic |
| C12 | C13 | doub | 1.38Å | 1.40Å | Aromatic |
| C14 | C13 | sing | 1.38Å | 1.39Å | Aromatic |
| C13 | S | sing | 1.76Å | 1.78Å | |
| N4 | S | sing | 1.66Å | 1.61Å | |
| O1 | S | doub | 1.42Å | 1.46Å | |
| S | O | doub | 1.42Å | 1.43Å | |
| C11 | H1 | sing | 1.08Å | 1.08Å | |
| C19 | H2 | sing | 1.08Å | 1.08Å | |
| C21 | H3 | sing | 1.08Å | 1.08Å | |
| C5 | H4 | sing | 1.08Å | 1.08Å | |
| C7 | H5 | sing | 1.09Å | 1.10Å | |
| C7 | H6 | sing | 1.09Å | 1.10Å | |
| C14 | H7 | sing | 1.08Å | 1.08Å | |
| C15 | H8 | sing | 1.08Å | 1.08Å | |
| N3 | H9 | sing | 0.97Å | 1.00Å | |
| C4 | H10 | sing | 1.08Å | 1.08Å | |
| C17 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H12 | sing | 1.08Å | 1.08Å | |
| C16 | H13 | sing | 1.08Å | 1.08Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| N1 | H16 | sing | 0.97Å | 1.00Å | |
| C18 | H17 | sing | 1.08Å | 1.08Å | |
| N | H18 | sing | 0.97Å | 1.00Å | |
| N | H19 | sing | 0.97Å | 1.00Å | |
| N2 | H20 | sing | 0.97Å | 1.00Å | |
| N4 | H21 | sing | 0.97Å | 1.00Å | |
| N4 | H22 | sing | 0.97Å | 1.00Å | |
| C12 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O3 | C2 | C3 | 121.1° | 120.0° |
| O3 | C2 | N1 | 123.4° | 120.0° |
| C16 | C17 | C3 | 120.7° | 119.9° |
| C17 | C16 | C6 | 120.1° | 120.0° |
| C16 | C17 | H11 | 119.7° | 120.0° |
| C17 | C16 | H13 | 119.9° | 120.0° |
| C17 | C3 | C2 | 123.2° | 120.0° |
| C17 | C3 | C4 | 118.7° | 119.9° |
| C3 | C17 | H11 | 119.7° | 120.1° |
| C16 | C6 | N2 | 121.8° | 119.9° |
| C16 | C6 | C5 | 119.2° | 120.2° |
| C6 | C16 | H13 | 119.9° | 120.0° |
| C3 | C2 | N1 | 115.6° | 120.0° |
| C2 | C3 | C4 | 118.1° | 120.1° |
| C2 | N1 | C1 | 127.1° | 120.0° |
| C2 | N1 | H16 | 116.5° | 120.0° |
| C3 | C4 | C5 | 120.7° | 119.9° |
| C3 | C4 | H10 | 119.7° | 120.1° |
| N | C | C1 | 121.5° | 120.1° |
| N | C | C21 | 120.3° | 120.1° |
| C | N | H18 | 109.5° | 119.9° |
| C | N | H19 | 109.5° | 120.0° |
| N2 | C6 | C5 | 119.0° | 119.9° |
| C6 | N2 | C7 | 120.7° | 120.0° |
| C6 | N2 | H20 | 106.6° | 120.1° |
| C6 | C5 | C4 | 120.5° | 120.0° |
| C6 | C5 | H4 | 119.7° | 120.0° |
| N2 | C7 | C8 | 111.1° | 109.5° |
| N2 | C7 | H5 | 109.1° | 109.4° |
| N2 | C7 | H6 | 109.1° | 109.4° |
| C7 | N2 | H20 | 106.6° | 119.9° |
| N1 | C1 | C | 119.2° | 120.1° |
| N1 | C1 | C18 | 119.8° | 120.1° |
| C1 | N1 | H16 | 116.4° | 120.0° |
| C1 | C | C21 | 117.8° | 119.8° |
| C | C1 | C18 | 120.7° | 119.8° |
| C | C21 | C20 | 120.9° | 120.0° |
| C | C21 | H3 | 119.5° | 120.0° |
| C1 | C18 | C19 | 119.4° | 120.0° |
| C1 | C18 | H17 | 120.3° | 120.0° |
| C18 | C19 | C20 | 120.4° | 120.2° |
| C18 | C19 | H2 | 119.8° | 119.9° |
| C19 | C18 | H17 | 120.3° | 120.0° |
| C21 | C20 | C19 | 120.5° | 120.2° |
| C20 | C21 | H3 | 119.5° | 120.0° |
| C21 | C20 | H12 | 119.8° | 119.9° |
| C4 | C5 | H4 | 119.7° | 119.9° |
| C5 | C4 | H10 | 119.6° | 120.0° |
| C20 | C19 | H2 | 119.8° | 119.9° |
| C19 | C20 | H12 | 119.7° | 119.9° |
| C7 | C8 | N3 | 115.4° | 120.0° |
| C7 | C8 | O2 | 121.8° | 120.0° |
| C8 | C7 | H5 | 109.1° | 109.5° |
| C8 | C7 | H6 | 109.0° | 109.5° |
| C8 | N3 | C9 | 121.3° | 120.0° |
| N3 | C8 | O2 | 122.8° | 120.0° |
| C8 | N3 | H9 | 119.3° | 119.9° |
| N3 | C9 | C10 | 112.5° | 109.5° |
| C9 | N3 | H9 | 119.4° | 120.0° |
| N3 | C9 | H14 | 108.7° | 109.5° |
| N3 | C9 | H15 | 108.7° | 109.5° |
| C9 | C10 | C11 | 117.7° | 120.0° |
| C9 | C10 | C15 | 123.1° | 120.0° |
| C10 | C9 | H14 | 108.7° | 109.4° |
| C10 | C9 | H15 | 108.7° | 109.4° |
| C11 | C10 | C15 | 119.0° | 120.0° |
| C10 | C11 | C12 | 121.5° | 120.0° |
| C10 | C11 | H1 | 119.2° | 120.0° |
| C10 | C15 | C14 | 120.6° | 120.0° |
| C10 | C15 | H8 | 119.7° | 120.0° |
| C11 | C12 | C13 | 119.4° | 120.0° |
| C12 | C11 | H1 | 119.3° | 120.0° |
| C11 | C12 | H23 | 120.3° | 120.0° |
| C15 | C14 | C13 | 119.5° | 120.0° |
| C15 | C14 | H7 | 120.3° | 120.0° |
| C14 | C15 | H8 | 119.7° | 120.0° |
| C12 | C13 | C14 | 119.9° | 119.9° |
| C12 | C13 | S | 118.2° | 120.0° |
| C13 | C12 | H23 | 120.3° | 120.0° |
| C14 | C13 | S | 121.9° | 120.0° |
| C13 | C14 | H7 | 120.3° | 120.0° |
| C13 | S | N4 | 108.0° | 107.2° |
| C13 | S | O1 | 106.4° | 106.4° |
| C13 | S | O | 105.5° | 106.4° |
| N4 | S | O1 | 108.5° | 106.4° |
| N4 | S | O | 110.8° | 106.4° |
| S | N4 | H21 | 109.5° | 120.1° |
| S | N4 | H22 | 109.5° | 120.0° |
| O1 | S | O | 117.2° | 123.2° |
| H5 | C7 | H6 | 109.5° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.5° |
| H18 | N | H19 | 109.4° | 120.1° |
| H21 | N4 | H22 | 109.4° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O3 | C2 | C3 | C17 | 17.4° | 0.0° |
| O3 | C2 | C3 | N1 | 178.4° | 180.0° |
| O3 | C2 | C3 | C4 | 164.4° | 179.8° |
| O3 | C2 | N1 | C1 | 1.7° | 4.5° |
| O3 | C2 | N1 | H16 | 178.3° | 175.5° |
| C16 | C17 | C3 | H11 | 180.0° | 179.7° |
| C17 | C16 | C6 | H13 | 180.0° | 179.7° |
| C16 | C17 | C3 | C2 | 177.8° | 180.0° |
| C16 | C17 | C3 | C4 | 0.3° | 0.2° |
| C17 | C16 | C6 | N2 | 179.3° | 180.0° |
| C17 | C16 | C6 | C5 | 0.3° | 0.0° |
| C3 | C17 | C16 | C6 | 0.2° | 0.3° |
| C17 | C3 | C2 | C4 | 178.2° | 179.8° |
| C17 | C3 | C2 | N1 | 164.2° | 180.0° |
| C17 | C3 | C4 | C5 | 1.5° | 0.0° |
| C17 | C3 | C4 | H10 | 178.5° | 180.0° |
| C3 | C17 | C16 | H13 | 179.8° | 180.0° |
| C16 | C6 | N2 | C5 | 179.6° | 180.0° |
| C16 | C6 | N2 | C7 | 174.0° | 0.0° |
| C16 | C6 | C5 | C4 | 1.5° | 0.2° |
| C16 | C6 | C5 | H4 | 178.5° | 179.9° |
| C6 | C16 | C17 | H11 | 179.8° | 180.0° |
| C16 | C6 | N2 | H20 | 64.4° | 180.0° |
| C3 | C2 | N1 | C1 | 176.6° | 175.5° |
| C2 | C3 | C4 | C5 | 176.8° | 179.8° |
| C2 | C3 | C4 | H10 | 3.2° | 0.2° |
| C2 | C3 | C17 | H11 | 2.2° | 0.2° |
| C3 | C2 | N1 | H16 | 3.4° | 4.5° |
| N1 | C2 | C3 | C4 | 14.0° | 0.2° |
| C2 | N1 | C1 | H16 | 180.0° | 180.0° |
| C2 | N1 | C1 | C | 61.6° | 144.8° |
| C2 | N1 | C1 | C18 | 124.4° | 34.7° |
| C3 | C4 | C5 | C6 | 2.1° | 0.3° |
| C3 | C4 | C5 | H10 | 180.0° | 180.0° |
| C3 | C4 | C5 | H4 | 177.9° | 180.0° |
| C4 | C3 | C17 | H11 | 179.6° | 180.0° |
| N | C | C1 | N1 | 20.6° | 0.5° |
| N | C | C1 | C21 | 172.2° | 179.3° |
| N | C | C1 | C18 | 165.4° | 180.0° |
| N | C | C21 | C20 | 167.7° | 179.8° |
| N | C | C21 | H3 | 12.4° | 0.2° |
| C | N | H18 | H19 | 120.0° | 179.9° |
| C6 | N2 | C7 | H20 | 121.6° | 179.9° |
| N2 | C6 | C5 | C4 | 178.1° | 179.7° |
| C6 | N2 | C7 | C8 | 60.4° | 179.9° |
| N2 | C6 | C5 | H4 | 1.9° | 0.0° |
| C6 | N2 | C7 | H5 | 179.4° | 60.0° |
| C6 | N2 | C7 | H6 | 59.9° | 60.0° |
| N2 | C6 | C16 | H13 | 0.7° | 0.3° |
| C5 | C6 | N2 | C7 | 6.4° | 180.0° |
| C6 | C5 | C4 | H4 | 180.0° | 179.7° |
| C6 | C5 | C4 | H10 | 177.9° | 179.7° |
| C5 | C6 | C16 | H13 | 179.7° | 179.7° |
| C5 | C6 | N2 | H20 | 115.2° | 0.1° |
| N2 | C7 | C8 | H5 | 120.3° | 119.9° |
| N2 | C7 | C8 | H6 | 120.2° | 120.0° |
| N2 | C7 | C8 | N3 | 52.3° | 180.0° |
| N2 | C7 | C8 | O2 | 125.8° | 0.1° |
| N2 | C7 | H5 | H6 | 119.3° | 119.9° |
| N1 | C1 | C | C18 | 174.0° | 179.5° |
| N1 | C1 | C | C21 | 167.2° | 179.8° |
| N1 | C1 | C18 | C19 | 169.4° | 180.0° |
| N1 | C1 | C18 | H17 | 10.6° | 0.0° |
| C | C1 | C18 | C19 | 4.5° | 0.5° |
| C1 | C | C21 | C20 | 4.6° | 0.4° |
| C1 | C | C21 | H3 | 175.3° | 179.5° |
| C | C1 | N1 | H16 | 118.4° | 35.2° |
| C | C1 | C18 | H17 | 175.4° | 179.5° |
| C1 | C | N | H18 | 180.0° | 0.0° |
| C1 | C | N | H19 | 60.0° | 179.9° |
| C21 | C | C1 | C18 | 6.8° | 0.7° |
| C | C21 | C20 | H3 | 180.0° | 180.0° |
| C | C21 | C20 | C19 | 0.2° | 0.1° |
| C | C21 | C20 | H12 | 179.8° | 180.0° |
| C21 | C | N | H18 | 8.0° | 179.3° |
| C21 | C | N | H19 | 112.0° | 0.6° |
| C1 | C18 | C19 | H17 | 180.0° | 180.0° |
| C1 | C18 | C19 | C20 | 0.0° | 0.0° |
| C1 | C18 | C19 | H2 | 179.9° | 179.7° |
| C18 | C1 | N1 | H16 | 55.7° | 145.3° |
| C18 | C19 | C20 | C21 | 2.2° | 0.3° |
| C18 | C19 | C20 | H2 | 180.0° | 179.7° |
| C18 | C19 | C20 | H12 | 177.8° | 179.7° |
| C21 | C20 | C19 | H12 | 180.0° | 180.0° |
| C21 | C20 | C19 | H2 | 177.8° | 180.0° |
| C19 | C20 | C21 | H3 | 179.7° | 180.0° |
| C20 | C19 | C18 | H17 | 180.0° | 180.0° |
| C7 | C8 | N3 | O2 | 178.1° | 179.9° |
| C7 | C8 | N3 | C9 | 165.9° | 180.0° |
| C8 | C7 | H5 | H6 | 119.2° | 120.1° |
| C7 | C8 | N3 | H9 | 14.1° | 0.0° |
| C8 | C7 | N2 | H20 | 61.2° | 0.0° |
| C8 | N3 | C9 | H9 | 180.0° | 180.0° |
| C8 | N3 | C9 | C10 | 123.7° | 180.0° |
| N3 | C8 | C7 | H5 | 68.0° | 60.1° |
| N3 | C8 | C7 | H6 | 172.5° | 60.0° |
| C8 | N3 | C9 | H14 | 3.2° | 60.0° |
| C8 | N3 | C9 | H15 | 115.9° | 60.0° |
| C9 | N3 | C8 | O2 | 12.2° | 0.0° |
| N3 | C9 | C10 | H14 | 120.5° | 120.0° |
| N3 | C9 | C10 | H15 | 120.4° | 120.0° |
| N3 | C9 | C10 | C11 | 160.8° | 90.0° |
| N3 | C9 | C10 | C15 | 24.7° | 90.0° |
| N3 | C9 | H14 | H15 | 118.6° | 120.1° |
| O2 | C8 | C7 | H5 | 113.9° | 120.0° |
| O2 | C8 | C7 | H6 | 5.6° | 120.0° |
| O2 | C8 | N3 | H9 | 167.8° | 180.0° |
| C9 | C10 | C11 | C15 | 174.8° | 180.0° |
| C9 | C10 | C11 | C12 | 177.2° | 180.0° |
| C9 | C10 | C15 | C14 | 174.7° | 180.0° |
| C9 | C10 | C11 | H1 | 2.8° | 0.3° |
| C9 | C10 | C15 | H8 | 5.3° | 0.3° |
| C10 | C9 | N3 | H9 | 56.4° | 0.0° |
| C10 | C9 | H14 | H15 | 118.6° | 119.9° |
| C10 | C11 | C12 | H1 | 180.0° | 179.7° |
| C11 | C10 | C15 | C14 | 0.2° | 0.0° |
| C10 | C11 | C12 | C13 | 3.6° | 0.3° |
| C11 | C10 | C15 | H8 | 179.7° | 179.7° |
| C11 | C10 | C9 | H14 | 78.8° | 30.0° |
| C11 | C10 | C9 | H15 | 40.4° | 150.0° |
| C10 | C11 | C12 | H23 | 176.4° | 179.7° |
| C15 | C10 | C11 | C12 | 2.4° | 0.0° |
| C10 | C15 | C14 | H8 | 180.0° | 179.7° |
| C10 | C15 | C14 | C13 | 0.7° | 0.3° |
| C15 | C10 | C11 | H1 | 177.6° | 179.7° |
| C10 | C15 | C14 | H7 | 179.3° | 179.7° |
| C15 | C10 | C9 | H14 | 95.8° | 150.0° |
| C15 | C10 | C9 | H15 | 145.1° | 30.0° |
| C11 | C12 | C13 | H23 | 180.0° | 180.0° |
| C11 | C12 | C13 | C14 | 2.6° | 0.6° |
| C11 | C12 | C13 | S | 176.5° | 180.0° |
| C15 | C14 | C13 | C12 | 0.5° | 0.6° |
| C15 | C14 | C13 | H7 | 180.0° | 179.9° |
| C15 | C14 | C13 | S | 178.6° | 180.0° |
| C12 | C13 | C14 | S | 179.1° | 179.3° |
| C12 | C13 | S | N4 | 129.9° | 89.4° |
| C12 | C13 | S | O1 | 13.6° | 157.1° |
| C12 | C13 | S | O | 111.6° | 24.2° |
| C13 | C12 | C11 | H1 | 176.4° | 180.0° |
| C12 | C13 | C14 | H7 | 179.5° | 179.4° |
| C14 | C13 | S | N4 | 50.9° | 90.0° |
| C14 | C13 | S | O1 | 167.3° | 23.6° |
| C14 | C13 | S | O | 67.6° | 156.5° |
| C13 | C14 | C15 | H8 | 179.4° | 180.0° |
| C14 | C13 | C12 | H23 | 177.4° | 179.4° |
| C13 | S | N4 | O1 | 114.9° | 113.6° |
| C13 | S | N4 | O | 115.1° | 113.5° |
| C13 | S | O1 | O | 117.6° | 122.9° |
| S | C13 | C14 | H7 | 1.4° | 0.1° |
| C13 | S | N4 | H21 | 180.0° | 149.9° |
| C13 | S | N4 | H22 | 60.0° | 30.0° |
| S | C13 | C12 | H23 | 3.5° | 0.0° |
| N4 | S | O1 | O | 126.3° | 123.0° |
| S | N4 | H21 | H22 | 120.0° | 179.9° |
| O1 | S | N4 | H21 | 65.1° | 96.5° |
| O1 | S | N4 | H22 | 54.9° | 83.5° |
| O | S | N4 | H21 | 64.9° | 36.4° |
| O | S | N4 | H22 | 175.1° | 143.5° |
| H1 | C11 | C12 | H23 | 3.6° | 0.0° |
| H2 | C19 | C20 | H12 | 2.2° | 0.0° |
| H2 | C19 | C18 | H17 | 0.0° | 0.3° |
| H3 | C21 | C20 | H12 | 0.3° | 0.0° |
| H4 | C5 | C4 | H10 | 2.1° | 0.0° |
| H5 | C7 | N2 | H20 | 59.0° | 120.0° |
| H6 | C7 | N2 | H20 | 178.5° | 120.1° |
| H7 | C14 | C15 | H8 | 0.6° | 0.0° |
| H9 | N3 | C9 | H14 | 176.8° | 120.0° |
| H9 | N3 | C9 | H15 | 64.1° | 120.0° |
| H11 | C17 | C16 | H13 | 0.2° | 0.3° |
