NLM
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| CL1 | C18 | sing | 1.74Å | 1.68Å | |
| O10 | S09 | doub | 1.42Å | 1.42Å | |
| N12 | S09 | sing | 1.66Å | 1.59Å | |
| N12 | C13 | sing | 1.39Å | 1.42Å | |
| C18 | C17 | doub | 1.38Å | 1.35Å | Aromatic |
| C18 | C13 | sing | 1.39Å | 1.33Å | Aromatic |
| S09 | O11 | doub | 1.42Å | 1.43Å | |
| S09 | C08 | sing | 1.76Å | 1.74Å | |
| C17 | C16 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | N14 | doub | 1.32Å | 1.40Å | Aromatic |
| C20 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C16 | C15 | doub | 1.38Å | 1.35Å | Aromatic |
| N14 | C15 | sing | 1.32Å | 1.33Å | Aromatic |
| C21 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.39Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.36Å | Aromatic |
| C05 | S02 | sing | 1.76Å | 1.70Å | |
| O03 | S02 | doub | 1.42Å | 1.42Å | |
| S02 | O1 | doub | 1.42Å | 1.41Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.08Å | 1.08Å | |
| C21 | H211 | sing | 1.08Å | 1.08Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| S02 | O2 | sing | 1.52Å | 1.47Å | |
| O2 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| CL1 | C18 | C17 | 122.0° | 120.5° |
| CL1 | C18 | C13 | 116.5° | 120.5° |
| O10 | S09 | N12 | 111.6° | 106.4° |
| O10 | S09 | O11 | 116.8° | 123.2° |
| O10 | S09 | C08 | 109.0° | 106.4° |
| S09 | N12 | C13 | 124.8° | 120.0° |
| N12 | S09 | O11 | 108.6° | 106.4° |
| N12 | S09 | C08 | 107.3° | 107.2° |
| S09 | N12 | H121 | 105.5° | 120.0° |
| N12 | C13 | C18 | 120.7° | 119.7° |
| N12 | C13 | N14 | 118.9° | 119.7° |
| C13 | N12 | H121 | 105.5° | 120.0° |
| C17 | C18 | C13 | 121.4° | 119.0° |
| C18 | C17 | C16 | 119.6° | 118.5° |
| C18 | C17 | H171 | 120.2° | 120.7° |
| C18 | C13 | N14 | 120.4° | 120.6° |
| O11 | S09 | C08 | 102.8° | 106.4° |
| S09 | C08 | C20 | 126.7° | 120.0° |
| S09 | C08 | C07 | 119.5° | 120.0° |
| C17 | C16 | C15 | 117.4° | 119.3° |
| C16 | C17 | H171 | 120.2° | 120.7° |
| C17 | C16 | H161 | 121.3° | 120.3° |
| C13 | N14 | C15 | 116.0° | 121.6° |
| C08 | C20 | C21 | 122.8° | 120.0° |
| C20 | C08 | C07 | 113.8° | 120.0° |
| C08 | C20 | H201 | 118.6° | 120.0° |
| C20 | C21 | C05 | 123.2° | 120.0° |
| C21 | C20 | H201 | 118.6° | 120.0° |
| C20 | C21 | H211 | 118.4° | 120.0° |
| C08 | C07 | C06 | 123.0° | 120.0° |
| C08 | C07 | H071 | 118.5° | 120.0° |
| C16 | C15 | N14 | 125.1° | 120.9° |
| C16 | C15 | H151 | 117.5° | 119.6° |
| C15 | C16 | H161 | 121.3° | 120.3° |
| N14 | C15 | H151 | 117.5° | 119.5° |
| C21 | C05 | C06 | 114.3° | 120.0° |
| C21 | C05 | S02 | 124.4° | 120.0° |
| C05 | C21 | H211 | 118.4° | 120.0° |
| C07 | C06 | C05 | 122.8° | 120.0° |
| C07 | C06 | H061 | 118.6° | 120.0° |
| C06 | C07 | H071 | 118.5° | 120.0° |
| C06 | C05 | S02 | 121.2° | 120.0° |
| C05 | C06 | H061 | 118.6° | 120.1° |
| C05 | S02 | O03 | 112.7° | 106.4° |
| C05 | S02 | O1 | 112.2° | 106.4° |
| C05 | S02 | O2 | 101.4° | 107.2° |
| O03 | S02 | O1 | 117.9° | 123.1° |
| O03 | S02 | O2 | 107.2° | 106.4° |
| O1 | S02 | O2 | 103.4° | 106.4° |
| S02 | O2 | H1 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| CL1 | C18 | C13 | N12 | 0.1° | 0.0° |
| CL1 | C18 | C17 | C13 | 179.2° | 180.0° |
| CL1 | C18 | C17 | C16 | 178.1° | 180.0° |
| CL1 | C18 | C13 | N14 | 177.6° | 179.7° |
| CL1 | C18 | C17 | H171 | 1.9° | 0.3° |
| O10 | S09 | N12 | O11 | 130.2° | 132.9° |
| O10 | S09 | N12 | C08 | 119.3° | 113.5° |
| O10 | S09 | N12 | C13 | 171.5° | 178.5° |
| O10 | S09 | O11 | C08 | 119.3° | 122.9° |
| O10 | S09 | C08 | C20 | 42.1° | 23.5° |
| O10 | S09 | C08 | C07 | 135.7° | 156.5° |
| O10 | S09 | N12 | H121 | 49.5° | 1.2° |
| S09 | N12 | C13 | H121 | 122.1° | 179.7° |
| S09 | N12 | C13 | C18 | 137.2° | 179.7° |
| N12 | S09 | O11 | C08 | 113.5° | 114.1° |
| S09 | N12 | C13 | N14 | 45.1° | 0.0° |
| N12 | S09 | C08 | C20 | 78.9° | 90.0° |
| N12 | S09 | C08 | C07 | 103.4° | 90.0° |
| N12 | C13 | C18 | C17 | 179.2° | 180.0° |
| N12 | C13 | C18 | N14 | 177.7° | 179.8° |
| C13 | N12 | S09 | O11 | 41.4° | 48.5° |
| C13 | N12 | S09 | C08 | 69.2° | 65.0° |
| N12 | C13 | N14 | C15 | 179.1° | 180.0° |
| C18 | C17 | C16 | H171 | 180.0° | 179.7° |
| C17 | C18 | C13 | N14 | 3.1° | 0.2° |
| C18 | C17 | C16 | C15 | 2.3° | 0.3° |
| C18 | C17 | C16 | H161 | 177.7° | 179.8° |
| C13 | C18 | C17 | C16 | 2.7° | 0.0° |
| C18 | C13 | N14 | C15 | 3.1° | 0.2° |
| C18 | C13 | N12 | H121 | 15.1° | 0.1° |
| C13 | C18 | C17 | H171 | 177.3° | 179.7° |
| O11 | S09 | C08 | C20 | 166.7° | 156.5° |
| O11 | S09 | C08 | C07 | 11.1° | 23.6° |
| O11 | S09 | N12 | H121 | 80.7° | 131.8° |
| S09 | C08 | C20 | C07 | 177.8° | 180.0° |
| S09 | C08 | C20 | C21 | 178.5° | 180.0° |
| S09 | C08 | C07 | C06 | 178.9° | 180.0° |
| C08 | S09 | N12 | H121 | 168.8° | 114.7° |
| S09 | C08 | C20 | H201 | 1.4° | 0.3° |
| S09 | C08 | C07 | H071 | 1.1° | 0.0° |
| C17 | C16 | C15 | H161 | 180.0° | 179.9° |
| C17 | C16 | C15 | N14 | 2.7° | 0.3° |
| C17 | C16 | C15 | H151 | 177.4° | 179.7° |
| C13 | N14 | C15 | C16 | 3.0° | 0.0° |
| N14 | C13 | N12 | H121 | 167.2° | 179.7° |
| C13 | N14 | C15 | H151 | 177.0° | 180.0° |
| C08 | C20 | C21 | H201 | 180.0° | 179.7° |
| C08 | C20 | C21 | C05 | 0.3° | 0.0° |
| C20 | C08 | C07 | C06 | 0.9° | 0.0° |
| C08 | C20 | C21 | H211 | 179.6° | 179.9° |
| C20 | C08 | C07 | H071 | 179.1° | 180.0° |
| C21 | C20 | C08 | C07 | 0.7° | 0.0° |
| C20 | C21 | C05 | H211 | 180.0° | 179.9° |
| C20 | C21 | C05 | C06 | 0.1° | 0.0° |
| C20 | C21 | C05 | S02 | 179.0° | 179.9° |
| C08 | C07 | C06 | H071 | 180.0° | 180.0° |
| C08 | C07 | C06 | C05 | 0.7° | 0.0° |
| C07 | C08 | C20 | H201 | 179.3° | 179.7° |
| C08 | C07 | C06 | H061 | 179.3° | 180.0° |
| C16 | C15 | N14 | H151 | 180.0° | 180.0° |
| C15 | C16 | C17 | H171 | 177.7° | 180.0° |
| N14 | C15 | C16 | H161 | 177.3° | 179.8° |
| C21 | C05 | C06 | C07 | 0.3° | 0.0° |
| C21 | C05 | C06 | S02 | 178.9° | 180.0° |
| C21 | C05 | S02 | O03 | 27.8° | 156.5° |
| C21 | C05 | S02 | O1 | 163.8° | 23.6° |
| C05 | C21 | C20 | H201 | 179.6° | 179.8° |
| C21 | C05 | C06 | H061 | 179.8° | 180.0° |
| C21 | C05 | S02 | O2 | 86.4° | 90.0° |
| C07 | C06 | C05 | H061 | 180.0° | 179.9° |
| C07 | C06 | C05 | S02 | 179.2° | 179.9° |
| C06 | C05 | S02 | O03 | 153.4° | 23.5° |
| C06 | C05 | S02 | O1 | 17.4° | 156.4° |
| C06 | C05 | C21 | H211 | 179.9° | 179.9° |
| C05 | C06 | C07 | H071 | 179.3° | 180.0° |
| C06 | C05 | S02 | O2 | 92.4° | 90.0° |
| C05 | S02 | O03 | O1 | 133.3° | 123.0° |
| C05 | S02 | O03 | O2 | 110.7° | 114.1° |
| C05 | S02 | O1 | O2 | 108.5° | 114.1° |
| S02 | C05 | C21 | H211 | 1.0° | 0.0° |
| S02 | C05 | C06 | H061 | 0.9° | 0.0° |
| C05 | S02 | O2 | H1 | 116.5° | 180.0° |
| O03 | S02 | O1 | O2 | 118.0° | 122.9° |
| O03 | S02 | O2 | H1 | 125.2° | 66.4° |
| O1 | S02 | O2 | H1 | 0.0° | 66.5° |
| H151 | C15 | C16 | H161 | 2.6° | 0.2° |
| H171 | C17 | C16 | H161 | 2.3° | 0.0° |
| H201 | C20 | C21 | H211 | 0.4° | 0.3° |
| H061 | C06 | C07 | H071 | 0.7° | 0.0° |
