EMY
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C5 | doub | 1.32Å | 1.11Å | Aromatic |
| N1 | C3 | sing | 1.33Å | 1.33Å | Aromatic |
| N3 | C6 | sing | 1.39Å | 1.42Å | |
| N3 | C13 | sing | 1.46Å | 1.40Å | |
| C4 | C6 | sing | 1.39Å | 1.61Å | Aromatic |
| C4 | C3 | doub | 1.39Å | 1.59Å | Aromatic |
| C5 | N2 | sing | 1.32Å | 1.04Å | Aromatic |
| C5 | CL1 | sing | 1.74Å | 1.75Å | |
| C6 | N2 | doub | 1.33Å | 1.18Å | Aromatic |
| C7 | C8 | doub | 1.38Å | 1.30Å | Aromatic |
| C7 | C1 | sing | 1.51Å | 1.51Å | |
| C7 | C12 | sing | 1.38Å | 1.50Å | Aromatic |
| C8 | C9 | sing | 1.38Å | 1.50Å | Aromatic |
| C10 | C11 | sing | 1.38Å | 1.51Å | Aromatic |
| C10 | C9 | doub | 1.38Å | 1.29Å | Aromatic |
| C13 | C14 | sing | 1.51Å | 1.51Å | |
| C15 | C14 | doub | 1.38Å | 1.29Å | Aromatic |
| C15 | C16 | sing | 1.38Å | 1.50Å | Aromatic |
| C17 | C16 | doub | 1.39Å | 1.29Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.48Å | Aromatic |
| C17 | O2 | sing | 1.36Å | 1.37Å | |
| C11 | C12 | doub | 1.38Å | 1.30Å | Aromatic |
| C14 | C19 | sing | 1.38Å | 1.50Å | Aromatic |
| C18 | C19 | doub | 1.38Å | 1.28Å | Aromatic |
| C2 | O1 | doub | 1.21Å | 1.38Å | |
| C2 | S1 | sing | 1.71Å | 1.56Å | |
| C3 | S1 | sing | 1.76Å | 1.33Å | |
| C2 | C1 | sing | 1.51Å | 1.78Å | |
| N3 | H1 | sing | 0.97Å | 1.00Å | |
| C4 | H2 | sing | 1.08Å | 1.08Å | |
| C8 | H3 | sing | 1.08Å | 1.08Å | |
| C10 | H4 | sing | 1.08Å | 1.08Å | |
| C13 | H5 | sing | 1.09Å | 1.10Å | |
| C13 | H6 | sing | 1.09Å | 1.10Å | |
| C15 | H7 | sing | 1.08Å | 1.08Å | |
| C1 | H8 | sing | 1.09Å | 1.10Å | |
| C1 | H9 | sing | 1.09Å | 1.10Å | |
| C11 | H10 | sing | 1.08Å | 1.08Å | |
| C12 | H11 | sing | 1.08Å | 1.08Å | |
| C16 | H12 | sing | 1.08Å | 1.08Å | |
| C18 | H13 | sing | 1.08Å | 1.08Å | |
| C19 | H14 | sing | 1.08Å | 1.08Å | |
| C9 | H15 | sing | 1.08Å | 1.08Å | |
| O2 | H16 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C5 | N1 | C3 | 125.8° | 120.9° |
| N1 | C5 | N2 | 132.1° | 121.9° |
| N1 | C5 | CL1 | 112.8° | 119.1° |
| N1 | C3 | C4 | 109.7° | 119.0° |
| N1 | C3 | S1 | 134.0° | 120.5° |
| C6 | N3 | C13 | 120.9° | 120.0° |
| N3 | C6 | C4 | 131.1° | 120.5° |
| N3 | C6 | N2 | 115.4° | 120.5° |
| C6 | N3 | H1 | 106.6° | 120.0° |
| N3 | C13 | C14 | 99.7° | 109.5° |
| C13 | N3 | H1 | 106.6° | 120.0° |
| N3 | C13 | H5 | 111.8° | 109.5° |
| N3 | C13 | H6 | 111.8° | 109.5° |
| C6 | C4 | C3 | 108.1° | 118.3° |
| C4 | C6 | N2 | 113.5° | 119.0° |
| C6 | C4 | H2 | 126.0° | 120.9° |
| C4 | C3 | S1 | 116.3° | 120.5° |
| C3 | C4 | H2 | 125.9° | 120.8° |
| N2 | C5 | CL1 | 115.1° | 119.1° |
| C5 | N2 | C6 | 130.8° | 120.8° |
| C8 | C7 | C1 | 115.3° | 120.0° |
| C8 | C7 | C12 | 120.8° | 120.0° |
| C7 | C8 | C9 | 120.4° | 120.0° |
| C7 | C8 | H3 | 119.8° | 120.0° |
| C1 | C7 | C12 | 123.8° | 120.0° |
| C7 | C1 | C2 | 134.3° | 109.5° |
| C7 | C1 | H8 | 102.9° | 109.5° |
| C7 | C1 | H9 | 102.9° | 109.4° |
| C7 | C12 | C11 | 118.6° | 120.0° |
| C7 | C12 | H11 | 120.7° | 120.0° |
| C8 | C9 | C10 | 119.0° | 120.0° |
| C9 | C8 | H3 | 119.8° | 120.0° |
| C8 | C9 | H15 | 120.5° | 120.1° |
| C11 | C10 | C9 | 120.5° | 120.0° |
| C10 | C11 | C12 | 120.6° | 120.0° |
| C11 | C10 | H4 | 119.7° | 120.0° |
| C10 | C11 | H10 | 119.7° | 120.0° |
| C9 | C10 | H4 | 119.7° | 120.0° |
| C10 | C9 | H15 | 120.5° | 120.0° |
| C13 | C14 | C15 | 121.4° | 119.9° |
| C13 | C14 | C19 | 116.8° | 120.0° |
| C14 | C13 | H5 | 111.9° | 109.5° |
| C14 | C13 | H6 | 111.8° | 109.4° |
| C14 | C15 | C16 | 118.8° | 120.1° |
| C15 | C14 | C19 | 121.8° | 120.1° |
| C14 | C15 | H7 | 120.6° | 120.0° |
| C15 | C16 | C17 | 118.8° | 119.9° |
| C16 | C15 | H7 | 120.6° | 119.9° |
| C15 | C16 | H12 | 120.6° | 120.0° |
| C16 | C17 | C18 | 121.8° | 119.9° |
| C16 | C17 | O2 | 120.5° | 120.0° |
| C17 | C16 | H12 | 120.6° | 120.0° |
| C18 | C17 | O2 | 117.7° | 120.0° |
| C17 | C18 | C19 | 119.9° | 119.9° |
| C17 | C18 | H13 | 120.0° | 120.1° |
| C17 | O2 | H16 | 109.5° | 113.9° |
| C12 | C11 | H10 | 119.7° | 120.0° |
| C11 | C12 | H11 | 120.7° | 120.0° |
| C14 | C19 | C18 | 118.9° | 120.1° |
| C14 | C19 | H14 | 120.6° | 119.9° |
| C19 | C18 | H13 | 120.0° | 120.0° |
| C18 | C19 | H14 | 120.6° | 120.0° |
| O1 | C2 | S1 | 118.8° | 120.0° |
| O1 | C2 | C1 | 124.9° | 120.0° |
| C2 | S1 | C3 | 109.4° | 100.0° |
| S1 | C2 | C1 | 116.3° | 120.0° |
| C2 | C1 | H8 | 102.9° | 109.5° |
| C2 | C1 | H9 | 102.9° | 109.4° |
| H5 | C13 | H6 | 109.5° | 109.4° |
| H8 | C1 | H9 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C5 | N1 | C3 | C4 | 1.2° | 0.0° |
| N1 | C5 | N2 | CL1 | 179.1° | 180.0° |
| N1 | C5 | N2 | C6 | 1.6° | 0.0° |
| C5 | N1 | C3 | S1 | 179.6° | 179.9° |
| N1 | C3 | C4 | C6 | 1.1° | 0.0° |
| N1 | C3 | C4 | S1 | 178.7° | 179.9° |
| C3 | N1 | C5 | N2 | 1.4° | 0.0° |
| C3 | N1 | C5 | CL1 | 179.5° | 180.0° |
| N1 | C3 | S1 | C2 | 179.4° | 0.1° |
| N1 | C3 | C4 | H2 | 178.9° | 180.0° |
| C6 | N3 | C13 | H1 | 121.6° | 180.0° |
| N3 | C6 | C4 | N2 | 179.3° | 180.0° |
| N3 | C6 | C4 | C3 | 179.6° | 179.9° |
| N3 | C6 | N2 | C5 | 179.2° | 180.0° |
| C6 | N3 | C13 | C14 | 146.1° | 180.0° |
| N3 | C6 | C4 | H2 | 0.5° | 0.0° |
| C6 | N3 | C13 | H5 | 95.5° | 60.0° |
| C6 | N3 | C13 | H6 | 27.7° | 60.0° |
| C13 | N3 | C6 | C4 | 29.6° | 0.0° |
| C13 | N3 | C6 | N2 | 151.2° | 180.0° |
| N3 | C13 | C14 | H5 | 118.4° | 120.1° |
| N3 | C13 | C14 | H6 | 118.4° | 120.0° |
| N3 | C13 | C14 | C15 | 90.7° | 90.0° |
| N3 | C13 | C14 | C19 | 90.1° | 90.0° |
| N3 | C13 | H5 | H6 | 124.5° | 120.0° |
| C6 | C4 | C3 | H2 | 180.0° | 180.0° |
| C4 | C6 | N2 | C5 | 1.4° | 0.0° |
| C6 | C4 | C3 | S1 | 179.7° | 179.9° |
| C4 | C6 | N3 | H1 | 92.1° | 180.0° |
| C3 | C4 | C6 | N2 | 1.2° | 0.0° |
| C4 | C3 | S1 | C2 | 1.2° | 180.0° |
| CL1 | C5 | N2 | C6 | 179.4° | 180.0° |
| N2 | C6 | N3 | H1 | 87.2° | 0.1° |
| N2 | C6 | C4 | H2 | 178.8° | 180.0° |
| C8 | C7 | C1 | C12 | 177.2° | 179.7° |
| C7 | C8 | C9 | H3 | 180.0° | 180.0° |
| C7 | C8 | C9 | C10 | 0.1° | 0.0° |
| C8 | C7 | C12 | C11 | 1.6° | 0.0° |
| C8 | C7 | C1 | C2 | 112.8° | 90.0° |
| C8 | C7 | C1 | H8 | 124.1° | 150.0° |
| C8 | C7 | C1 | H9 | 10.2° | 30.0° |
| C8 | C7 | C12 | H11 | 178.4° | 180.0° |
| C7 | C8 | C9 | H15 | 179.9° | 180.0° |
| C1 | C7 | C8 | C9 | 178.2° | 180.0° |
| C1 | C7 | C12 | C11 | 178.6° | 179.7° |
| C7 | C1 | C2 | O1 | 5.7° | 0.1° |
| C7 | C1 | C2 | S1 | 175.1° | 180.0° |
| C7 | C1 | C2 | H8 | 123.1° | 120.0° |
| C7 | C1 | C2 | H9 | 123.1° | 119.9° |
| C1 | C7 | C8 | H3 | 1.8° | 0.0° |
| C7 | C1 | H8 | H9 | 109.0° | 120.0° |
| C1 | C7 | C12 | H11 | 1.3° | 0.3° |
| C12 | C7 | C8 | C9 | 0.9° | 0.3° |
| C7 | C12 | C11 | C10 | 1.4° | 0.6° |
| C7 | C12 | C11 | H11 | 180.0° | 180.0° |
| C12 | C7 | C1 | C2 | 64.4° | 89.8° |
| C12 | C7 | C8 | H3 | 179.1° | 179.7° |
| C12 | C7 | C1 | H8 | 58.7° | 30.3° |
| C12 | C7 | C1 | H9 | 172.6° | 150.3° |
| C7 | C12 | C11 | H10 | 178.6° | 179.7° |
| C8 | C9 | C10 | C11 | 0.1° | 0.5° |
| C8 | C9 | C10 | H15 | 180.0° | 180.0° |
| C8 | C9 | C10 | H4 | 179.9° | 179.7° |
| C11 | C10 | C9 | H4 | 180.0° | 179.2° |
| C10 | C11 | C12 | H10 | 180.0° | 179.1° |
| C10 | C11 | C12 | H11 | 178.6° | 179.4° |
| C11 | C10 | C9 | H15 | 179.9° | 179.4° |
| C9 | C10 | C11 | C12 | 0.6° | 0.9° |
| C10 | C9 | C8 | H3 | 179.9° | 180.0° |
| C9 | C10 | C11 | H10 | 179.4° | 180.0° |
| C13 | C14 | C15 | C19 | 179.2° | 180.0° |
| C13 | C14 | C15 | C16 | 179.3° | 180.0° |
| C13 | C14 | C19 | C18 | 179.6° | 180.0° |
| C14 | C13 | N3 | H1 | 24.5° | 0.0° |
| C14 | C13 | H5 | H6 | 124.6° | 119.9° |
| C13 | C14 | C15 | H7 | 0.6° | 0.3° |
| C13 | C14 | C19 | H14 | 0.4° | 0.0° |
| C14 | C15 | C16 | H7 | 180.0° | 179.7° |
| C14 | C15 | C16 | C17 | 0.4° | 0.0° |
| C15 | C14 | C19 | C18 | 0.4° | 0.0° |
| C15 | C14 | C13 | H5 | 27.7° | 30.1° |
| C15 | C14 | C13 | H6 | 150.9° | 150.0° |
| C14 | C15 | C16 | H12 | 179.6° | 180.0° |
| C15 | C14 | C19 | H14 | 179.6° | 180.0° |
| C15 | C16 | C17 | H12 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.8° | 0.0° |
| C15 | C16 | C17 | O2 | 179.5° | 180.0° |
| C16 | C15 | C14 | C19 | 0.2° | 0.0° |
| C16 | C17 | C18 | O2 | 179.7° | 179.9° |
| C16 | C17 | C18 | C19 | 1.0° | 0.0° |
| C17 | C16 | C15 | H7 | 179.6° | 179.7° |
| C16 | C17 | C18 | H13 | 179.0° | 180.0° |
| C16 | C17 | O2 | H16 | 180.0° | 90.0° |
| C17 | C18 | C19 | C14 | 0.7° | 0.0° |
| C17 | C18 | C19 | H13 | 180.0° | 179.9° |
| C18 | C17 | C16 | H12 | 179.2° | 180.0° |
| C17 | C18 | C19 | H14 | 179.3° | 179.9° |
| C18 | C17 | O2 | H16 | 0.3° | 90.1° |
| O2 | C17 | C18 | C19 | 179.3° | 180.0° |
| O2 | C17 | C16 | H12 | 0.5° | 0.1° |
| O2 | C17 | C18 | H13 | 0.7° | 0.1° |
| C12 | C11 | C10 | H4 | 179.4° | 180.0° |
| C14 | C19 | C18 | H14 | 180.0° | 180.0° |
| C19 | C14 | C13 | H5 | 151.6° | 150.0° |
| C19 | C14 | C13 | H6 | 28.3° | 30.0° |
| C19 | C14 | C15 | H7 | 179.8° | 179.7° |
| C14 | C19 | C18 | H13 | 179.2° | 180.0° |
| O1 | C2 | S1 | C1 | 179.3° | 179.9° |
| O1 | C2 | S1 | C3 | 179.7° | 0.1° |
| O1 | C2 | C1 | H8 | 117.4° | 120.0° |
| O1 | C2 | C1 | H9 | 128.7° | 120.0° |
| S1 | C2 | C1 | H8 | 61.9° | 60.0° |
| S1 | C2 | C1 | H9 | 52.0° | 60.1° |
| C3 | S1 | C2 | C1 | 0.4° | 180.0° |
| S1 | C3 | C4 | H2 | 0.2° | 0.1° |
| C2 | C1 | H8 | H9 | 109.0° | 120.0° |
| H1 | N3 | C13 | H5 | 142.9° | 120.0° |
| H1 | N3 | C13 | H6 | 93.9° | 120.0° |
| H3 | C8 | C9 | H15 | 0.1° | 0.0° |
| H4 | C10 | C11 | H10 | 0.6° | 0.8° |
| H4 | C10 | C9 | H15 | 0.1° | 0.2° |
| H7 | C15 | C16 | H12 | 0.4° | 0.3° |
| H10 | C11 | C12 | H11 | 1.4° | 0.3° |
| H13 | C18 | C19 | H14 | 0.8° | 0.0° |
