33B
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.51Å | 1.53Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H1A | sing | 1.09Å | 1.10Å | |
| C2 | N3 | sing | 1.35Å | 1.33Å | |
| O2 | C2 | doub | 1.21Å | 1.23Å | |
| N3 | HN3 | sing | 0.97Å | 1.00Å | |
| C4 | N3 | sing | 1.40Å | 1.34Å | |
| C4 | C5 | sing | 1.39Å | 1.40Å | Aromatic |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | C4 | doub | 1.39Å | 1.41Å | Aromatic |
| S6 | C6 | sing | 1.76Å | 1.76Å | |
| S6 | O62 | sing | 1.52Å | 1.50Å | |
| C7 | C5 | doub | 1.38Å | 1.40Å | Aromatic |
| C7 | H7 | sing | 1.08Å | 1.08Å | |
| C8 | C6 | sing | 1.38Å | 1.38Å | Aromatic |
| C8 | C9 | doub | 1.40Å | 1.38Å | Aromatic |
| C9 | C7 | sing | 1.40Å | 1.39Å | Aromatic |
| N10 | C9 | sing | 1.37Å | 1.33Å | |
| N10 | N11 | doub | 1.29Å | 1.23Å | |
| C12 | N11 | sing | 1.36Å | 1.33Å | |
| C12 | C13 | sing | 1.40Å | 1.39Å | Aromatic |
| C13 | H13 | sing | 1.08Å | 1.08Å | |
| C14 | C12 | doub | 1.40Å | 1.38Å | Aromatic |
| C15 | C13 | doub | 1.38Å | 1.39Å | Aromatic |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C16 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C17 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C15 | sing | 1.39Å | 1.40Å | Aromatic |
| S17 | C16 | sing | 1.76Å | 1.75Å | |
| N18 | C17 | sing | 1.40Å | 1.33Å | |
| N18 | C19 | sing | 1.35Å | 1.33Å | |
| C19 | O19 | doub | 1.21Å | 1.23Å | |
| C20 | C19 | sing | 1.51Å | 1.53Å | |
| C20 | CL2 | sing | 1.80Å | 1.77Å | |
| C20 | H20A | sing | 1.09Å | 1.10Å | |
| O61 | S6 | doub | 1.42Å | 1.51Å | |
| O62 | HO62 | sing | 0.97Å | 0.95Å | |
| O63 | S6 | doub | 1.42Å | 1.50Å | |
| O71 | S17 | doub | 1.42Å | 1.50Å | |
| O72 | S17 | sing | 1.52Å | 1.50Å | |
| O72 | HO72 | sing | 0.97Å | 0.95Å | |
| O73 | S17 | doub | 1.42Å | 1.50Å | |
| H8 | C8 | sing | 1.08Å | 1.08Å | |
| CL1 | C1 | sing | 1.80Å | 1.77Å | |
| H14 | C14 | sing | 1.08Å | 1.08Å | |
| HN18 | N18 | sing | 0.97Å | 1.00Å | |
| H20 | C20 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | H1 | 109.5° | 109.5° |
| C2 | C1 | H1A | 109.6° | 109.5° |
| C1 | C2 | N3 | 114.8° | 120.0° |
| C1 | C2 | O2 | 121.4° | 120.0° |
| C2 | C1 | CL1 | 109.0° | 109.4° |
| H1 | C1 | H1A | 109.4° | 109.5° |
| H1 | C1 | CL1 | 109.6° | 109.5° |
| H1A | C1 | CL1 | 109.6° | 109.5° |
| N3 | C2 | O2 | 123.8° | 120.0° |
| C2 | N3 | HN3 | 120.1° | 120.0° |
| C2 | N3 | C4 | 119.7° | 120.0° |
| HN3 | N3 | C4 | 120.1° | 120.0° |
| N3 | C4 | C5 | 119.0° | 119.9° |
| N3 | C4 | C6 | 121.5° | 119.9° |
| C4 | C5 | H5 | 120.0° | 119.9° |
| C5 | C4 | C6 | 119.5° | 120.2° |
| C4 | C5 | C7 | 120.1° | 120.1° |
| H5 | C5 | C7 | 120.0° | 120.0° |
| C4 | C6 | S6 | 122.8° | 119.9° |
| C4 | C6 | C8 | 119.5° | 120.1° |
| C6 | S6 | O62 | 111.4° | 107.2° |
| S6 | C6 | C8 | 117.7° | 120.0° |
| C6 | S6 | O61 | 109.0° | 106.4° |
| C6 | S6 | O63 | 110.0° | 106.4° |
| O62 | S6 | O61 | 107.8° | 106.4° |
| S6 | O62 | HO62 | 109.5° | 114.0° |
| O62 | S6 | O63 | 109.6° | 106.4° |
| C5 | C7 | H7 | 120.1° | 120.1° |
| C5 | C7 | C9 | 119.8° | 119.9° |
| H7 | C7 | C9 | 120.1° | 120.0° |
| C6 | C8 | C9 | 121.0° | 119.9° |
| C6 | C8 | H8 | 119.5° | 120.0° |
| C8 | C9 | C7 | 120.2° | 119.8° |
| C8 | C9 | N10 | 118.2° | 120.1° |
| C9 | C8 | H8 | 119.5° | 120.0° |
| C7 | C9 | N10 | 121.6° | 120.1° |
| C9 | N10 | N11 | 123.0° | 120.0° |
| N10 | N11 | C12 | 117.3° | 120.0° |
| N11 | C12 | C13 | 121.7° | 120.1° |
| N11 | C12 | C14 | 118.3° | 120.1° |
| C12 | C13 | H13 | 120.2° | 120.1° |
| C13 | C12 | C14 | 120.1° | 119.8° |
| C12 | C13 | C15 | 119.7° | 119.9° |
| H13 | C13 | C15 | 120.1° | 120.0° |
| C12 | C14 | C16 | 120.6° | 119.9° |
| C12 | C14 | H14 | 119.7° | 120.0° |
| C13 | C15 | H15 | 120.1° | 119.9° |
| C13 | C15 | C17 | 119.7° | 120.1° |
| H15 | C15 | C17 | 120.2° | 120.0° |
| C14 | C16 | C17 | 120.0° | 120.1° |
| C14 | C16 | S17 | 120.1° | 120.0° |
| C16 | C14 | H14 | 119.7° | 120.0° |
| C16 | C17 | C15 | 120.0° | 120.2° |
| C17 | C16 | S17 | 119.9° | 120.0° |
| C16 | C17 | N18 | 119.1° | 119.9° |
| C15 | C17 | N18 | 120.9° | 119.9° |
| C16 | S17 | O71 | 109.8° | 106.4° |
| C16 | S17 | O72 | 109.7° | 107.2° |
| C16 | S17 | O73 | 109.6° | 106.4° |
| C17 | N18 | C19 | 118.3° | 120.0° |
| C17 | N18 | HN18 | 120.9° | 120.0° |
| N18 | C19 | O19 | 124.3° | 120.0° |
| N18 | C19 | C20 | 114.5° | 120.0° |
| C19 | N18 | HN18 | 120.9° | 120.0° |
| O19 | C19 | C20 | 121.3° | 120.0° |
| C19 | C20 | CL2 | 109.3° | 109.5° |
| C19 | C20 | H20A | 109.5° | 109.5° |
| C19 | C20 | H20 | 109.5° | 109.4° |
| CL2 | C20 | H20A | 109.5° | 109.5° |
| CL2 | C20 | H20 | 109.5° | 109.5° |
| H20A | C20 | H20 | 109.5° | 109.5° |
| O61 | S6 | O63 | 109.1° | 123.2° |
| O71 | S17 | O72 | 109.7° | 106.4° |
| O71 | S17 | O73 | 108.8° | 123.2° |
| S17 | O72 | HO72 | 109.5° | 114.0° |
| O72 | S17 | O73 | 109.2° | 106.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | H1 | H1A | 120.2° | 120.1° |
| C2 | C1 | H1 | CL1 | 119.6° | 120.0° |
| C2 | C1 | H1A | CL1 | 119.6° | 120.0° |
| C1 | C2 | N3 | O2 | 178.9° | 180.0° |
| C1 | C2 | N3 | HN3 | 15.7° | 4.9° |
| C1 | C2 | N3 | C4 | 164.3° | 175.1° |
| H1 | C1 | H1A | CL1 | 120.2° | 120.0° |
| H1 | C1 | C2 | N3 | 36.7° | 60.0° |
| H1 | C1 | C2 | O2 | 142.2° | 120.0° |
| H1A | C1 | C2 | N3 | 156.8° | 60.0° |
| H1A | C1 | C2 | O2 | 22.1° | 120.0° |
| C2 | N3 | HN3 | C4 | 180.0° | 180.0° |
| C2 | N3 | C4 | C5 | 140.8° | 30.0° |
| C2 | N3 | C4 | C6 | 39.8° | 149.7° |
| N3 | C2 | C1 | CL1 | 83.3° | 180.0° |
| O2 | C2 | N3 | HN3 | 163.2° | 175.2° |
| O2 | C2 | N3 | C4 | 16.8° | 4.9° |
| O2 | C2 | C1 | CL1 | 97.8° | 0.0° |
| HN3 | N3 | C4 | C5 | 39.2° | 150.0° |
| HN3 | N3 | C4 | C6 | 140.2° | 30.3° |
| N3 | C4 | C5 | C6 | 179.4° | 179.7° |
| N3 | C4 | C5 | H5 | 1.5° | 0.0° |
| N3 | C4 | C6 | S6 | 2.3° | 0.0° |
| N3 | C4 | C5 | C7 | 178.5° | 180.0° |
| N3 | C4 | C6 | C8 | 179.1° | 180.0° |
| C4 | C5 | H5 | C7 | 180.0° | 180.0° |
| C5 | C4 | C6 | S6 | 177.1° | 179.7° |
| C4 | C5 | C7 | H7 | 179.5° | 180.0° |
| C5 | C4 | C6 | C8 | 0.2° | 0.3° |
| C4 | C5 | C7 | C9 | 0.5° | 0.0° |
| H5 | C5 | C4 | C6 | 179.1° | 179.7° |
| H5 | C5 | C7 | H7 | 0.5° | 0.1° |
| H5 | C5 | C7 | C9 | 179.5° | 180.0° |
| C4 | C6 | S6 | C8 | 176.9° | 180.0° |
| C4 | C6 | S6 | O62 | 20.0° | 83.4° |
| C6 | C4 | C5 | C7 | 0.9° | 0.2° |
| C4 | C6 | C8 | C9 | 0.8° | 0.1° |
| C4 | C6 | S6 | O61 | 138.8° | 30.2° |
| C4 | C6 | S6 | O63 | 101.7° | 163.1° |
| C4 | C6 | C8 | H8 | 179.2° | 180.0° |
| C6 | S6 | O62 | O61 | 119.5° | 113.6° |
| C6 | S6 | O62 | O63 | 121.9° | 113.5° |
| S6 | C6 | C8 | C9 | 176.2° | 180.0° |
| C6 | S6 | O61 | O63 | 120.1° | 122.9° |
| C6 | S6 | O62 | HO62 | 119.5° | 180.0° |
| S6 | C6 | C8 | H8 | 3.8° | 0.1° |
| O62 | S6 | C6 | C8 | 157.0° | 96.6° |
| O62 | S6 | O61 | O63 | 118.9° | 123.0° |
| C5 | C7 | H7 | C9 | 180.0° | 179.9° |
| C5 | C7 | C9 | C8 | 0.6° | 0.3° |
| C5 | C7 | C9 | N10 | 177.2° | 179.9° |
| H7 | C7 | C9 | C8 | 179.4° | 179.8° |
| H7 | C7 | C9 | N10 | 2.7° | 0.0° |
| C6 | C8 | C9 | H8 | 180.0° | 179.9° |
| C6 | C8 | C9 | C7 | 1.2° | 0.2° |
| C6 | C8 | C9 | N10 | 176.7° | 180.0° |
| C8 | C6 | S6 | O61 | 38.1° | 149.8° |
| C8 | C6 | S6 | O63 | 81.4° | 16.9° |
| C8 | C9 | C7 | N10 | 177.8° | 179.8° |
| C8 | C9 | N10 | N11 | 178.5° | 180.0° |
| C7 | C9 | N10 | N11 | 0.6° | 0.2° |
| C7 | C9 | C8 | H8 | 178.8° | 179.7° |
| C9 | N10 | N11 | C12 | 179.4° | 180.0° |
| N10 | C9 | C8 | H8 | 3.3° | 0.1° |
| N10 | N11 | C12 | C13 | 179.8° | 0.1° |
| N10 | N11 | C12 | C14 | 0.4° | 179.7° |
| N11 | C12 | C13 | C14 | 179.8° | 179.8° |
| N11 | C12 | C13 | H13 | 0.5° | 0.0° |
| N11 | C12 | C13 | C15 | 179.5° | 180.0° |
| N11 | C12 | C14 | C16 | 179.7° | 179.9° |
| N11 | C12 | C14 | H14 | 0.4° | 0.0° |
| C12 | C13 | H13 | C15 | 180.0° | 180.0° |
| C12 | C13 | C15 | H15 | 179.8° | 180.0° |
| C13 | C12 | C14 | C16 | 0.1° | 0.3° |
| C12 | C13 | C15 | C17 | 0.2° | 0.1° |
| C13 | C12 | C14 | H14 | 179.8° | 179.8° |
| H13 | C13 | C12 | C14 | 179.7° | 179.8° |
| H13 | C13 | C15 | H15 | 0.2° | 0.0° |
| H13 | C13 | C15 | C17 | 179.8° | 180.0° |
| C14 | C12 | C13 | C15 | 0.3° | 0.2° |
| C12 | C14 | C16 | H14 | 180.0° | 179.9° |
| C12 | C14 | C16 | C17 | 0.2° | 0.0° |
| C12 | C14 | C16 | S17 | 179.7° | 180.0° |
| C13 | C15 | H15 | C17 | 180.0° | 180.0° |
| C13 | C15 | C17 | C16 | 0.1° | 0.3° |
| C13 | C15 | C17 | N18 | 177.5° | 180.0° |
| H15 | C15 | C17 | C16 | 179.9° | 179.7° |
| H15 | C15 | C17 | N18 | 2.5° | 0.0° |
| C14 | C16 | C17 | S17 | 179.5° | 179.9° |
| C14 | C16 | C17 | C15 | 0.3° | 0.2° |
| C14 | C16 | C17 | N18 | 177.4° | 180.0° |
| C14 | C16 | S17 | O71 | 131.6° | 83.5° |
| C14 | C16 | S17 | O72 | 107.8° | 30.1° |
| C14 | C16 | S17 | O73 | 12.2° | 143.6° |
| C16 | C17 | C15 | N18 | 177.6° | 179.7° |
| C16 | C17 | N18 | C19 | 153.0° | 146.3° |
| C17 | C16 | S17 | O71 | 48.8° | 96.4° |
| C17 | C16 | S17 | O72 | 71.7° | 150.0° |
| C17 | C16 | S17 | O73 | 168.3° | 36.5° |
| C17 | C16 | C14 | H14 | 179.9° | 180.0° |
| C16 | C17 | N18 | HN18 | 27.0° | 33.6° |
| C15 | C17 | C16 | S17 | 179.8° | 179.7° |
| C15 | C17 | N18 | C19 | 24.6° | 33.9° |
| C15 | C17 | N18 | HN18 | 155.3° | 146.1° |
| S17 | C16 | C17 | N18 | 2.1° | 0.0° |
| C16 | S17 | O71 | O72 | 120.6° | 114.1° |
| C16 | S17 | O71 | O73 | 120.0° | 123.0° |
| C16 | S17 | O72 | O73 | 120.2° | 113.5° |
| C16 | S17 | O72 | HO72 | 120.2° | 180.0° |
| S17 | C16 | C14 | H14 | 0.3° | 0.1° |
| C17 | N18 | C19 | HN18 | 180.0° | 179.9° |
| C17 | N18 | C19 | O19 | 67.1° | 3.9° |
| C17 | N18 | C19 | C20 | 113.0° | 176.1° |
| N18 | C19 | O19 | C20 | 180.0° | 180.0° |
| N18 | C19 | C20 | CL2 | 167.0° | 180.0° |
| N18 | C19 | C20 | H20A | 73.0° | 60.0° |
| N18 | C19 | C20 | H20 | 47.0° | 60.0° |
| O19 | C19 | C20 | CL2 | 13.0° | 0.0° |
| O19 | C19 | C20 | H20A | 107.0° | 120.0° |
| O19 | C19 | N18 | HN18 | 112.9° | 176.2° |
| O19 | C19 | C20 | H20 | 133.0° | 120.0° |
| C19 | C20 | CL2 | H20A | 120.0° | 120.0° |
| C19 | C20 | CL2 | H20 | 120.0° | 119.9° |
| C19 | C20 | H20A | H20 | 120.0° | 119.9° |
| C20 | C19 | N18 | HN18 | 67.1° | 3.8° |
| CL2 | C20 | H20A | H20 | 120.1° | 120.0° |
| O61 | S6 | O62 | HO62 | 0.0° | 66.5° |
| HO62 | O62 | S6 | O63 | 118.6° | 66.5° |
| O71 | S17 | O72 | O73 | 119.1° | 132.9° |
| O71 | S17 | O72 | HO72 | 119.2° | 66.5° |
| HO72 | O72 | S17 | O73 | 0.0° | 66.5° |
