E49
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N1 | C6 | doub | 1.32Å | 1.35Å | Aromatic |
| N1 | C2 | sing | 1.33Å | 1.32Å | Aromatic |
| C2 | N3 | doub | 1.33Å | 1.34Å | Aromatic |
| N3 | C4 | sing | 1.32Å | 1.34Å | Aromatic |
| C4 | C11 | sing | 1.51Å | 1.55Å | |
| C5 | C4 | doub | 1.39Å | 1.38Å | Aromatic |
| C6 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| S7 | C2 | sing | 1.76Å | 1.75Å | |
| S7 | C8 | sing | 1.81Å | 1.85Å | |
| C8 | C9 | sing | 1.51Å | 1.53Å | |
| C9 | C13 | sing | 1.47Å | 1.50Å | |
| O10 | C9 | doub | 1.21Å | 1.28Å | |
| C12 | C6 | sing | 1.51Å | 1.45Å | |
| C13 | C18 | doub | 1.40Å | 1.42Å | Aromatic |
| C13 | C14 | sing | 1.40Å | 1.37Å | Aromatic |
| C14 | C15 | doub | 1.38Å | 1.33Å | Aromatic |
| C15 | C16 | sing | 1.39Å | 1.37Å | Aromatic |
| C15 | S19 | sing | 1.76Å | 1.81Å | |
| C17 | C16 | doub | 1.39Å | 1.42Å | Aromatic |
| C18 | C17 | sing | 1.38Å | 1.31Å | Aromatic |
| S19 | O20 | doub | 1.42Å | 1.51Å | |
| S19 | O22 | doub | 1.42Å | 1.42Å | |
| N23 | S19 | sing | 1.66Å | 1.62Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C8 | H8 | sing | 1.09Å | 1.10Å | |
| C8 | H8A | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.09Å | 1.10Å | |
| C11 | H11A | sing | 1.09Å | 1.10Å | |
| C11 | H11B | 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 | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| N23 | HN23 | sing | 0.97Å | 1.00Å | |
| N23 | HN2A | sing | 0.97Å | 1.00Å | |
| C16 | CL21 | sing | 1.74Å | 1.77Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C6 | N1 | C2 | 119.3° | 120.7° |
| N1 | C6 | C5 | 118.5° | 119.2° |
| N1 | C6 | C12 | 119.7° | 120.4° |
| N1 | C2 | N3 | 122.6° | 121.5° |
| N1 | C2 | S7 | 114.6° | 119.2° |
| C2 | N3 | C4 | 122.1° | 120.8° |
| N3 | C2 | S7 | 122.8° | 119.2° |
| N3 | C4 | C11 | 122.3° | 120.4° |
| N3 | C4 | C5 | 116.2° | 119.2° |
| C11 | C4 | C5 | 121.4° | 120.3° |
| C4 | C11 | H11 | 109.5° | 109.4° |
| C4 | C11 | H11A | 109.4° | 109.5° |
| C4 | C11 | H11B | 109.4° | 109.4° |
| C4 | C5 | C6 | 121.1° | 118.5° |
| C4 | C5 | H5 | 119.4° | 120.7° |
| C5 | C6 | C12 | 121.8° | 120.4° |
| C6 | C5 | H5 | 119.5° | 120.8° |
| C2 | S7 | C8 | 104.6° | 100.0° |
| S7 | C8 | C9 | 110.9° | 109.4° |
| S7 | C8 | H8 | 109.0° | 109.5° |
| S7 | C8 | H8A | 109.0° | 109.5° |
| C8 | C9 | C13 | 118.4° | 120.0° |
| C8 | C9 | O10 | 120.3° | 120.1° |
| C9 | C8 | H8 | 109.0° | 109.5° |
| C9 | C8 | H8A | 109.0° | 109.5° |
| C13 | C9 | O10 | 121.3° | 120.0° |
| C9 | C13 | C18 | 119.8° | 120.2° |
| C9 | C13 | C14 | 124.1° | 120.2° |
| C6 | C12 | H12 | 109.5° | 109.5° |
| C6 | C12 | H12A | 109.5° | 109.4° |
| C6 | C12 | H12B | 109.5° | 109.5° |
| C18 | C13 | C14 | 115.4° | 119.6° |
| C13 | C18 | C17 | 125.3° | 119.9° |
| C13 | C18 | H18 | 117.3° | 120.0° |
| C13 | C14 | C15 | 121.6° | 119.9° |
| C13 | C14 | H14 | 119.2° | 120.0° |
| C14 | C15 | C16 | 119.5° | 120.1° |
| C14 | C15 | S19 | 118.6° | 119.9° |
| C15 | C14 | H14 | 119.2° | 120.1° |
| C16 | C15 | S19 | 120.8° | 119.9° |
| C15 | C16 | C17 | 121.6° | 120.3° |
| C15 | C16 | CL21 | 133.9° | 119.8° |
| C15 | S19 | O20 | 102.4° | 106.4° |
| C15 | S19 | O22 | 109.0° | 106.4° |
| C15 | S19 | N23 | 111.1° | 107.2° |
| C16 | C17 | C18 | 113.7° | 120.2° |
| C16 | C17 | H17 | 123.1° | 119.9° |
| C17 | C16 | CL21 | 104.5° | 119.9° |
| C18 | C17 | H17 | 123.1° | 119.9° |
| C17 | C18 | H18 | 117.4° | 120.1° |
| O20 | S19 | O22 | 114.1° | 123.1° |
| O20 | S19 | N23 | 112.7° | 106.4° |
| O22 | S19 | N23 | 107.5° | 106.4° |
| S19 | N23 | HN23 | 109.5° | 120.0° |
| S19 | N23 | HN2A | 109.5° | 120.0° |
| H8 | C8 | H8A | 109.9° | 109.5° |
| H11 | C11 | H11A | 109.5° | 109.6° |
| H11 | C11 | H11B | 109.5° | 109.5° |
| H11A | C11 | H11B | 109.5° | 109.5° |
| H12 | C12 | H12A | 109.4° | 109.5° |
| H12 | C12 | H12B | 109.5° | 109.5° |
| H12A | C12 | H12B | 109.5° | 109.4° |
| 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 | N3 | 4.1° | 0.0° |
| N1 | C6 | C5 | C4 | 2.7° | 0.1° |
| N1 | C6 | C5 | C12 | 178.6° | 179.9° |
| C6 | N1 | C2 | S7 | 177.7° | 180.0° |
| N1 | C6 | C5 | H5 | 177.3° | 179.9° |
| N1 | C6 | C12 | H12 | 0.0° | 90.0° |
| N1 | C6 | C12 | H12A | 120.0° | 150.0° |
| N1 | C6 | C12 | H12B | 120.0° | 30.1° |
| N1 | C2 | N3 | S7 | 178.0° | 180.0° |
| N1 | C2 | N3 | C4 | 5.9° | 0.0° |
| C2 | N1 | C6 | C5 | 0.1° | 0.1° |
| N1 | C2 | S7 | C8 | 175.1° | 180.0° |
| C2 | N1 | C6 | C12 | 178.6° | 180.0° |
| C2 | N3 | C4 | C11 | 174.3° | 180.0° |
| C2 | N3 | C4 | C5 | 3.0° | 0.0° |
| N3 | C2 | S7 | C8 | 6.8° | 0.0° |
| N3 | C4 | C11 | C5 | 177.2° | 180.0° |
| N3 | C4 | C5 | C6 | 1.2° | 0.0° |
| C4 | N3 | C2 | S7 | 176.1° | 179.9° |
| N3 | C4 | C5 | H5 | 178.9° | 180.0° |
| N3 | C4 | C11 | H11 | 0.0° | 89.9° |
| N3 | C4 | C11 | H11A | 120.0° | 150.0° |
| N3 | C4 | C11 | H11B | 120.0° | 30.1° |
| C11 | C4 | C5 | C6 | 178.5° | 180.0° |
| C11 | C4 | C5 | H5 | 1.5° | 0.0° |
| C4 | C11 | H11 | H11A | 120.0° | 120.0° |
| C4 | C11 | H11 | H11B | 120.0° | 119.9° |
| C4 | C11 | H11A | H11B | 120.0° | 119.9° |
| C4 | C5 | C6 | H5 | 180.0° | 180.0° |
| C4 | C5 | C6 | C12 | 176.0° | 180.0° |
| C5 | C4 | C11 | H11 | 177.2° | 90.1° |
| C5 | C4 | C11 | H11A | 62.8° | 30.0° |
| C5 | C4 | C11 | H11B | 57.2° | 150.0° |
| C5 | C6 | C12 | H12 | 178.6° | 89.9° |
| C5 | C6 | C12 | H12A | 61.4° | 30.1° |
| C5 | C6 | C12 | H12B | 58.6° | 150.0° |
| C2 | S7 | C8 | C9 | 52.3° | 180.0° |
| C2 | S7 | C8 | H8 | 172.3° | 60.0° |
| C2 | S7 | C8 | H8A | 67.8° | 60.0° |
| S7 | C8 | C9 | H8 | 120.0° | 120.0° |
| S7 | C8 | C9 | H8A | 120.0° | 120.0° |
| S7 | C8 | C9 | C13 | 150.3° | 180.0° |
| S7 | C8 | C9 | O10 | 32.2° | 0.0° |
| S7 | C8 | H8 | H8A | 119.4° | 120.0° |
| C8 | C9 | C13 | O10 | 177.4° | 180.0° |
| C8 | C9 | C13 | C18 | 151.5° | 0.0° |
| C8 | C9 | C13 | C14 | 38.2° | 179.7° |
| C9 | C8 | H8 | H8A | 119.5° | 120.1° |
| C9 | C13 | C18 | C14 | 171.1° | 179.7° |
| C9 | C13 | C14 | C15 | 178.4° | 180.0° |
| C9 | C13 | C18 | C17 | 176.4° | 179.8° |
| C13 | C9 | C8 | H8 | 89.7° | 60.0° |
| C13 | C9 | C8 | H8A | 30.3° | 60.0° |
| C9 | C13 | C14 | H14 | 1.6° | 0.1° |
| C9 | C13 | C18 | H18 | 3.6° | 0.0° |
| O10 | C9 | C13 | C18 | 31.1° | 180.0° |
| O10 | C9 | C13 | C14 | 139.2° | 0.3° |
| O10 | C9 | C8 | H8 | 87.8° | 120.0° |
| O10 | C9 | C8 | H8A | 152.2° | 120.0° |
| C12 | C6 | C5 | H5 | 4.0° | 0.0° |
| C6 | C12 | H12 | H12A | 120.0° | 120.0° |
| C6 | C12 | H12 | H12B | 120.0° | 120.0° |
| C6 | C12 | H12A | H12B | 120.0° | 120.0° |
| C18 | C13 | C14 | C15 | 7.7° | 0.3° |
| C13 | C18 | C17 | C16 | 16.7° | 0.5° |
| C13 | C18 | C17 | H18 | 180.0° | 179.8° |
| C18 | C13 | C14 | H14 | 172.3° | 179.8° |
| C13 | C18 | C17 | H17 | 163.3° | 179.7° |
| C13 | C14 | C15 | H14 | 180.0° | 179.9° |
| C13 | C14 | C15 | C16 | 9.2° | 0.0° |
| C13 | C14 | C15 | S19 | 177.0° | 180.0° |
| C14 | C13 | C18 | C17 | 12.5° | 0.5° |
| C14 | C13 | C18 | H18 | 167.5° | 179.7° |
| C14 | C15 | C16 | S19 | 167.6° | 180.0° |
| C14 | C15 | C16 | C17 | 14.0° | 0.0° |
| C14 | C15 | S19 | O20 | 113.8° | 131.5° |
| C14 | C15 | S19 | O22 | 125.0° | 1.4° |
| C14 | C15 | S19 | N23 | 6.8° | 115.0° |
| C14 | C15 | C16 | CL21 | 165.6° | 180.0° |
| C15 | C16 | C17 | CL21 | 179.7° | 179.9° |
| C15 | C16 | C17 | C18 | 17.1° | 0.2° |
| C16 | C15 | S19 | O20 | 53.9° | 48.5° |
| C16 | C15 | S19 | O22 | 67.2° | 178.6° |
| C16 | C15 | S19 | N23 | 174.5° | 65.1° |
| C16 | C15 | C14 | H14 | 170.8° | 179.9° |
| C15 | C16 | C17 | H17 | 162.8° | 180.0° |
| S19 | C15 | C16 | C17 | 178.4° | 180.0° |
| C15 | S19 | O20 | O22 | 117.7° | 123.0° |
| C15 | S19 | O20 | N23 | 119.5° | 114.1° |
| C15 | S19 | O22 | N23 | 120.6° | 114.1° |
| S19 | C15 | C14 | H14 | 3.0° | 0.0° |
| C15 | S19 | N23 | HN23 | 180.0° | 149.9° |
| C15 | S19 | N23 | HN2A | 60.0° | 29.9° |
| S19 | C15 | C16 | CL21 | 2.0° | 0.1° |
| C16 | C17 | C18 | H17 | 180.0° | 179.8° |
| C16 | C17 | C18 | H18 | 163.3° | 179.8° |
| C18 | C17 | C16 | CL21 | 162.6° | 179.7° |
| O20 | S19 | O22 | N23 | 125.7° | 122.9° |
| O20 | S19 | N23 | HN23 | 65.7° | 36.4° |
| O20 | S19 | N23 | HN2A | 54.3° | 143.5° |
| O22 | S19 | N23 | HN23 | 60.8° | 96.5° |
| O22 | S19 | N23 | HN2A | 179.3° | 83.6° |
| S19 | N23 | HN23 | HN2A | 120.0° | 179.9° |
| H11 | C11 | H11A | H11B | 120.0° | 120.1° |
| H12 | C12 | H12A | H12B | 120.0° | 120.0° |
| H17 | C17 | C18 | H18 | 16.7° | 0.0° |
| H17 | C17 | C16 | CL21 | 17.4° | 0.1° |
