E50
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | doub | 1.32Å | 1.38Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.32Å | Aromatic |
| S7 | C2 | sing | 1.76Å | 1.75Å | |
| C2 | N3 | doub | 1.33Å | 1.36Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.38Å | Aromatic |
| C5 | C4 | doub | 1.39Å | 1.39Å | Aromatic |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C6 | C5 | sing | 1.39Å | 1.42Å | Aromatic |
| C5 | C11 | sing | 1.51Å | 1.53Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| S7 | C8 | sing | 1.81Å | 1.81Å | |
| C8 | C9 | sing | 1.51Å | 1.52Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| O10 | C9 | doub | 1.21Å | 1.28Å | |
| C9 | C13 | sing | 1.47Å | 1.52Å | |
| C11 | C12 | sing | 1.53Å | 1.56Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C12 | H12 | sing | 1.09Å | 1.10Å | |
| C12 | H12A | sing | 1.09Å | 1.10Å | |
| C12 | H12B | sing | 1.09Å | 1.10Å | |
| C13 | C18 | doub | 1.40Å | 1.40Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.38Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.39Å | Aromatic |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C15 | S19 | sing | 1.76Å | 1.81Å | |
| C17 | C16 | doub | 1.39Å | 1.37Å | Aromatic |
| C16 | CL21 | sing | 1.74Å | 1.72Å | |
| C18 | C17 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| N23 | S19 | sing | 1.66Å | 1.58Å | |
| O22 | S19 | doub | 1.42Å | 1.46Å | |
| S19 | O20 | doub | 1.42Å | 1.45Å | |
| N23 | HN23 | sing | 0.97Å | 1.00Å | |
| N23 | HN2A | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C2 | 116.6° | 120.8° |
| N1 | C6 | C5 | 123.9° | 119.2° |
| N1 | C6 | H6 | 118.0° | 120.5° |
| N1 | C2 | S7 | 115.7° | 119.2° |
| N1 | C2 | N3 | 122.4° | 121.6° |
| S7 | C2 | N3 | 121.9° | 119.2° |
| C2 | S7 | C8 | 99.6° | 100.0° |
| C2 | N3 | C4 | 122.5° | 120.7° |
| N3 | C4 | C5 | 117.8° | 119.2° |
| N3 | C4 | H4 | 121.1° | 120.4° |
| C5 | C4 | H4 | 121.1° | 120.4° |
| C4 | C5 | C6 | 116.7° | 118.6° |
| C4 | C5 | C11 | 123.9° | 120.7° |
| C6 | C5 | C11 | 119.4° | 120.7° |
| C5 | C6 | H6 | 118.1° | 120.4° |
| C5 | C11 | C12 | 112.1° | 109.5° |
| C5 | C11 | H11 | 108.6° | 109.5° |
| C5 | C11 | H11A | 108.6° | 109.5° |
| S7 | C8 | C9 | 113.0° | 109.5° |
| S7 | C8 | H8 | 108.3° | 109.5° |
| S7 | C8 | H8A | 108.3° | 109.4° |
| C9 | C8 | H8 | 108.3° | 109.5° |
| C9 | C8 | H8A | 108.3° | 109.5° |
| C8 | C9 | O10 | 118.9° | 120.0° |
| C8 | C9 | C13 | 118.8° | 120.0° |
| H8 | C8 | H8A | 110.6° | 109.5° |
| O10 | C9 | C13 | 122.3° | 120.0° |
| C9 | C13 | C18 | 116.8° | 120.2° |
| C9 | C13 | C14 | 123.6° | 120.2° |
| C12 | C11 | H11 | 108.6° | 109.5° |
| C12 | C11 | H11A | 108.6° | 109.5° |
| C11 | C12 | H12 | 109.5° | 109.4° |
| C11 | C12 | H12A | 109.5° | 109.5° |
| C11 | C12 | H12B | 109.5° | 109.5° |
| H11 | C11 | H11A | 110.3° | 109.5° |
| H12 | C12 | H12A | 109.5° | 109.4° |
| H12 | C12 | H12B | 109.5° | 109.4° |
| H12A | C12 | H12B | 109.5° | 109.6° |
| C18 | C13 | C14 | 119.6° | 119.7° |
| C13 | C18 | C17 | 119.8° | 119.8° |
| C13 | C18 | H18 | 120.1° | 120.0° |
| C13 | C14 | C15 | 121.3° | 119.8° |
| C13 | C14 | H14 | 119.3° | 120.1° |
| C15 | C14 | H14 | 119.3° | 120.0° |
| C14 | C15 | C16 | 117.7° | 120.2° |
| C14 | C15 | S19 | 118.7° | 119.9° |
| C16 | C15 | S19 | 123.2° | 119.9° |
| C15 | C16 | C17 | 122.3° | 120.3° |
| C15 | C16 | CL21 | 118.3° | 119.9° |
| C15 | S19 | N23 | 108.6° | 107.2° |
| C15 | S19 | O22 | 102.5° | 106.4° |
| C15 | S19 | O20 | 106.3° | 106.4° |
| C17 | C16 | CL21 | 119.4° | 119.8° |
| C16 | C17 | C18 | 119.2° | 120.2° |
| C16 | C17 | H17 | 120.4° | 119.9° |
| C18 | C17 | H17 | 120.4° | 119.9° |
| C17 | C18 | H18 | 120.1° | 120.1° |
| N23 | S19 | O22 | 108.7° | 106.4° |
| N23 | S19 | O20 | 112.6° | 106.4° |
| S19 | N23 | HN23 | 109.5° | 120.0° |
| S19 | N23 | HN2A | 109.5° | 120.0° |
| O22 | S19 | O20 | 117.3° | 123.1° |
| HN23 | N23 | HN2A | 109.5° | 120.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C6 | N1 | C2 | S7 | 178.9° | 180.0° |
| C6 | N1 | C2 | N3 | 0.7° | 0.0° |
| N1 | C6 | C5 | C4 | 1.3° | 0.1° |
| N1 | C6 | C5 | H6 | 180.0° | 180.0° |
| N1 | C6 | C5 | C11 | 179.4° | 180.0° |
| N1 | C2 | S7 | N3 | 179.5° | 180.0° |
| N1 | C2 | N3 | C4 | 1.6° | 0.0° |
| C2 | N1 | C6 | C5 | 0.6° | 0.0° |
| C2 | N1 | C6 | H6 | 179.4° | 180.0° |
| N1 | C2 | S7 | C8 | 179.6° | 180.0° |
| S7 | C2 | N3 | C4 | 177.9° | 180.0° |
| C2 | S7 | C8 | C9 | 55.2° | 180.0° |
| C2 | S7 | C8 | H8 | 175.2° | 60.0° |
| C2 | S7 | C8 | H8A | 64.8° | 60.0° |
| C2 | N3 | C4 | C5 | 2.3° | 0.0° |
| C2 | N3 | C4 | H4 | 177.7° | 179.9° |
| N3 | C2 | S7 | C8 | 0.1° | 0.0° |
| N3 | C4 | C5 | H4 | 180.0° | 179.9° |
| N3 | C4 | C5 | C6 | 2.1° | 0.1° |
| N3 | C4 | C5 | C11 | 179.9° | 180.0° |
| C4 | C5 | C6 | C11 | 178.1° | 180.0° |
| C4 | C5 | C6 | H6 | 178.7° | 179.9° |
| C4 | C5 | C11 | C12 | 8.9° | 90.0° |
| C4 | C5 | C11 | H11 | 128.9° | 150.0° |
| C4 | C5 | C11 | H11A | 111.1° | 30.0° |
| H4 | C4 | C5 | C6 | 177.9° | 180.0° |
| H4 | C4 | C5 | C11 | 0.1° | 0.1° |
| C6 | C5 | C11 | C12 | 173.1° | 90.0° |
| C6 | C5 | C11 | H11 | 53.1° | 30.0° |
| C6 | C5 | C11 | H11A | 66.9° | 150.0° |
| C11 | C5 | C6 | H6 | 0.6° | 0.0° |
| C5 | C11 | C12 | H11 | 120.0° | 120.0° |
| C5 | C11 | C12 | H11A | 120.0° | 120.0° |
| C5 | C11 | H11 | H11A | 118.9° | 120.0° |
| C5 | C11 | C12 | H12 | 180.0° | 60.0° |
| C5 | C11 | C12 | H12A | 60.0° | 60.0° |
| C5 | C11 | C12 | H12B | 60.0° | 179.9° |
| S7 | C8 | C9 | H8 | 120.0° | 120.0° |
| S7 | C8 | C9 | H8A | 120.0° | 120.0° |
| S7 | C8 | H8 | H8A | 118.6° | 120.0° |
| S7 | C8 | C9 | O10 | 35.6° | 0.0° |
| S7 | C8 | C9 | C13 | 142.3° | 180.0° |
| C9 | C8 | H8 | H8A | 118.6° | 120.0° |
| C8 | C9 | O10 | C13 | 177.8° | 180.0° |
| C8 | C9 | C13 | C18 | 142.4° | 0.1° |
| C8 | C9 | C13 | C14 | 33.9° | 179.7° |
| H8 | C8 | C9 | O10 | 84.4° | 120.0° |
| H8 | C8 | C9 | C13 | 97.8° | 60.0° |
| H8A | C8 | C9 | O10 | 155.6° | 120.0° |
| H8A | C8 | C9 | C13 | 22.3° | 60.0° |
| O10 | C9 | C13 | C18 | 35.4° | 180.0° |
| O10 | C9 | C13 | C14 | 148.3° | 0.3° |
| C9 | C13 | C18 | C14 | 176.5° | 179.7° |
| C9 | C13 | C14 | C15 | 179.4° | 179.9° |
| C9 | C13 | C14 | H14 | 0.5° | 0.0° |
| C9 | C13 | C18 | C17 | 178.6° | 179.8° |
| C9 | C13 | C18 | H18 | 1.4° | 0.1° |
| C12 | C11 | H11 | H11A | 118.9° | 120.0° |
| C11 | C12 | H12 | H12A | 120.0° | 120.0° |
| C11 | C12 | H12 | H12B | 120.0° | 119.9° |
| C11 | C12 | H12A | H12B | 120.0° | 120.0° |
| H11 | C11 | C12 | H12 | 60.0° | 180.0° |
| H11 | C11 | C12 | H12A | 180.0° | 60.1° |
| H11 | C11 | C12 | H12B | 60.0° | 60.0° |
| H11A | C11 | C12 | H12 | 60.0° | 60.0° |
| H11A | C11 | C12 | H12A | 60.0° | 179.9° |
| H11A | C11 | C12 | H12B | 180.0° | 59.9° |
| H12 | C12 | H12A | H12B | 120.0° | 120.0° |
| C18 | C13 | C14 | C15 | 4.4° | 0.3° |
| C18 | C13 | C14 | H14 | 175.7° | 179.7° |
| C13 | C18 | C17 | C16 | 1.2° | 0.6° |
| C13 | C18 | C17 | H18 | 180.0° | 179.7° |
| C13 | C18 | C17 | H17 | 178.8° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 180.0° |
| C13 | C14 | C15 | C16 | 3.1° | 0.0° |
| C13 | C14 | C15 | S19 | 170.2° | 180.0° |
| C14 | C13 | C18 | C17 | 2.2° | 0.6° |
| C14 | C13 | C18 | H18 | 177.9° | 179.7° |
| C14 | C15 | C16 | S19 | 172.9° | 180.0° |
| C14 | C15 | C16 | C17 | 0.4° | 0.0° |
| C14 | C15 | C16 | CL21 | 179.3° | 180.0° |
| C14 | C15 | S19 | N23 | 1.5° | 115.0° |
| C14 | C15 | S19 | O22 | 113.4° | 1.5° |
| C14 | C15 | S19 | O20 | 122.9° | 131.4° |
| H14 | C14 | C15 | C16 | 177.0° | 180.0° |
| H14 | C14 | C15 | S19 | 9.8° | 0.0° |
| C15 | C16 | C17 | CL21 | 178.9° | 180.0° |
| C15 | C16 | C17 | C18 | 2.5° | 0.3° |
| C15 | C16 | C17 | H17 | 177.5° | 180.0° |
| C16 | C15 | S19 | N23 | 174.3° | 65.0° |
| C16 | C15 | S19 | O22 | 59.4° | 178.5° |
| C16 | C15 | S19 | O20 | 64.3° | 48.6° |
| S19 | C15 | C16 | C17 | 173.3° | 180.0° |
| S19 | C15 | C16 | CL21 | 7.8° | 0.0° |
| C15 | S19 | N23 | O22 | 110.9° | 113.5° |
| C15 | S19 | N23 | O20 | 117.4° | 113.5° |
| C15 | S19 | O22 | O20 | 116.0° | 122.9° |
| C15 | S19 | N23 | HN23 | 180.0° | 0.0° |
| C15 | S19 | N23 | HN2A | 60.0° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 179.7° |
| C16 | C17 | C18 | H18 | 178.8° | 179.7° |
| CL21 | C16 | C17 | C18 | 178.7° | 179.7° |
| CL21 | C16 | C17 | H17 | 1.4° | 0.0° |
| H17 | C17 | C18 | H18 | 1.2° | 0.0° |
| N23 | S19 | O22 | O20 | 129.1° | 123.0° |
| S19 | N23 | HN23 | HN2A | 120.0° | 179.9° |
| O22 | S19 | N23 | HN23 | 69.2° | 113.5° |
| O22 | S19 | N23 | HN2A | 50.8° | 66.4° |
| O20 | S19 | N23 | HN23 | 62.5° | 113.6° |
| O20 | S19 | N23 | HN2A | 177.5° | 66.5° |
