NLS
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.41Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.42Å | Aromatic |
| O10 | S09 | doub | 1.42Å | 1.44Å | |
| N12 | C13 | sing | 1.39Å | 1.42Å | |
| N12 | S09 | sing | 1.66Å | 1.66Å | |
| C15 | C16 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | N19 | doub | 1.32Å | 1.37Å | Aromatic |
| S09 | O11 | doub | 1.42Å | 1.43Å | |
| S09 | C08 | sing | 1.76Å | 1.72Å | |
| C16 | C17 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C08 | doub | 1.38Å | 1.42Å | Aromatic |
| C07 | C06 | sing | 1.38Å | 1.41Å | Aromatic |
| N19 | C17 | sing | 1.32Å | 1.34Å | Aromatic |
| C08 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C17 | F18 | sing | 1.35Å | 1.40Å | |
| C06 | C05 | doub | 1.38Å | 1.41Å | Aromatic |
| C20 | C21 | doub | 1.38Å | 1.41Å | Aromatic |
| C05 | C21 | sing | 1.38Å | 1.41Å | Aromatic |
| C05 | S02 | sing | 1.76Å | 1.76Å | |
| O01 | S02 | doub | 1.42Å | 1.43Å | |
| S02 | O03 | doub | 1.42Å | 1.42Å | |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| C15 | H151 | 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 | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| S02 | O1 | sing | 1.52Å | 1.48Å | |
| O1 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 118.1° | 119.1° |
| C14 | C15 | C16 | 120.6° | 118.6° |
| C14 | C15 | H151 | 119.7° | 120.7° |
| C15 | C14 | H141 | 121.0° | 120.5° |
| C14 | C13 | N12 | 122.9° | 119.7° |
| C14 | C13 | N19 | 122.8° | 120.7° |
| C13 | C14 | H141 | 121.0° | 120.5° |
| O10 | S09 | N12 | 107.7° | 106.4° |
| O10 | S09 | O11 | 117.5° | 123.2° |
| O10 | S09 | C08 | 107.6° | 106.4° |
| C13 | N12 | S09 | 121.5° | 120.0° |
| N12 | C13 | N19 | 114.2° | 119.7° |
| C13 | N12 | H121 | 106.4° | 120.0° |
| N12 | S09 | O11 | 107.2° | 106.4° |
| N12 | S09 | C08 | 108.9° | 107.2° |
| S09 | N12 | H121 | 106.4° | 120.0° |
| C15 | C16 | C17 | 114.4° | 119.3° |
| C16 | C15 | H151 | 119.7° | 120.7° |
| C15 | C16 | H161 | 122.8° | 120.4° |
| C13 | N19 | C17 | 114.3° | 121.5° |
| O11 | S09 | C08 | 107.8° | 106.4° |
| S09 | C08 | C07 | 122.0° | 120.1° |
| S09 | C08 | C20 | 119.1° | 120.0° |
| C16 | C17 | N19 | 129.8° | 120.8° |
| C16 | C17 | F18 | 117.0° | 119.6° |
| C17 | C16 | H161 | 122.8° | 120.4° |
| C08 | C07 | C06 | 120.4° | 120.0° |
| C07 | C08 | C20 | 118.8° | 120.0° |
| C08 | C07 | H071 | 119.8° | 119.9° |
| C07 | C06 | C05 | 120.9° | 120.0° |
| C07 | C06 | H061 | 119.5° | 120.0° |
| C06 | C07 | H071 | 119.8° | 120.1° |
| N19 | C17 | F18 | 113.2° | 119.6° |
| C08 | C20 | C21 | 120.6° | 120.0° |
| C08 | C20 | H201 | 119.7° | 120.0° |
| C06 | C05 | C21 | 118.1° | 120.0° |
| C06 | C05 | S02 | 121.8° | 120.0° |
| C05 | C06 | H061 | 119.6° | 120.0° |
| C20 | C21 | C05 | 121.2° | 120.0° |
| C21 | C20 | H201 | 119.7° | 120.1° |
| C20 | C21 | H211 | 119.4° | 120.0° |
| C21 | C05 | S02 | 120.1° | 120.0° |
| C05 | C21 | H211 | 119.4° | 120.0° |
| C05 | S02 | O01 | 111.7° | 106.4° |
| C05 | S02 | O03 | 109.4° | 106.4° |
| C05 | S02 | O1 | 95.2° | 107.2° |
| O01 | S02 | O03 | 113.2° | 123.1° |
| O01 | S02 | O1 | 110.4° | 106.4° |
| O03 | S02 | O1 | 115.6° | 106.4° |
| S02 | O1 | H1 | 109.5° | 114.0° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H141 | 180.0° | 180.0° |
| C15 | C14 | C13 | N12 | 179.7° | 180.0° |
| C14 | C15 | C16 | H151 | 180.0° | 179.7° |
| C15 | C14 | C13 | N19 | 2.8° | 0.2° |
| C14 | C15 | C16 | C17 | 0.1° | 0.2° |
| C14 | C15 | C16 | H161 | 179.9° | 179.7° |
| C14 | C13 | N12 | N19 | 177.7° | 179.8° |
| C14 | C13 | N12 | S09 | 160.0° | 179.8° |
| C13 | C14 | C15 | C16 | 1.0° | 0.0° |
| C14 | C13 | N19 | C17 | 3.4° | 0.2° |
| C14 | C13 | N12 | H121 | 78.3° | 0.0° |
| C13 | C14 | C15 | H151 | 179.0° | 179.8° |
| O10 | S09 | N12 | C13 | 172.0° | 178.5° |
| O10 | S09 | N12 | O11 | 127.3° | 133.0° |
| O10 | S09 | N12 | C08 | 116.4° | 113.5° |
| O10 | S09 | O11 | C08 | 121.7° | 123.0° |
| O10 | S09 | C08 | C07 | 41.1° | 23.5° |
| O10 | S09 | C08 | C20 | 135.7° | 155.9° |
| O10 | S09 | N12 | H121 | 66.3° | 1.2° |
| C13 | N12 | S09 | H121 | 121.7° | 179.8° |
| C13 | N12 | S09 | O11 | 44.7° | 48.5° |
| C13 | N12 | S09 | C08 | 71.6° | 65.0° |
| N12 | C13 | N19 | C17 | 178.9° | 180.0° |
| N12 | C13 | C14 | H141 | 0.3° | 0.0° |
| S09 | N12 | C13 | N19 | 17.7° | 0.0° |
| N12 | S09 | O11 | C08 | 117.0° | 114.1° |
| N12 | S09 | C08 | C07 | 75.3° | 90.0° |
| N12 | S09 | C08 | C20 | 107.8° | 90.6° |
| C15 | C16 | C17 | H161 | 180.0° | 179.9° |
| C15 | C16 | C17 | N19 | 0.9° | 0.2° |
| C15 | C16 | C17 | F18 | 179.5° | 179.9° |
| C16 | C15 | C14 | H141 | 179.0° | 179.9° |
| C13 | N19 | C17 | C16 | 2.6° | 0.0° |
| C13 | N19 | C17 | F18 | 178.9° | 179.8° |
| N19 | C13 | N12 | H121 | 104.0° | 179.8° |
| N19 | C13 | C14 | H141 | 177.2° | 179.8° |
| O11 | S09 | C08 | C07 | 168.7° | 156.5° |
| O11 | S09 | C08 | C20 | 8.1° | 23.0° |
| O11 | S09 | N12 | H121 | 166.4° | 131.7° |
| S09 | C08 | C07 | C20 | 176.8° | 179.5° |
| S09 | C08 | C07 | C06 | 179.3° | 179.9° |
| S09 | C08 | C20 | C21 | 178.0° | 180.0° |
| C08 | S09 | N12 | H121 | 50.1° | 114.7° |
| S09 | C08 | C20 | H201 | 2.0° | 0.3° |
| S09 | C08 | C07 | H071 | 0.7° | 0.5° |
| C16 | C17 | N19 | F18 | 178.6° | 179.8° |
| C17 | C16 | C15 | H151 | 179.9° | 180.0° |
| C08 | C07 | C06 | H071 | 180.0° | 179.5° |
| C08 | C07 | C06 | C05 | 1.8° | 0.2° |
| C07 | C08 | C20 | C21 | 1.0° | 0.5° |
| C07 | C08 | C20 | H201 | 178.9° | 179.8° |
| C08 | C07 | C06 | H061 | 178.2° | 179.8° |
| C06 | C07 | C08 | C20 | 2.5° | 0.5° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C07 | C06 | C05 | C21 | 0.3° | 0.1° |
| C07 | C06 | C05 | S02 | 179.6° | 180.0° |
| N19 | C17 | C16 | H161 | 179.1° | 179.7° |
| C08 | C20 | C21 | H201 | 180.0° | 179.7° |
| C08 | C20 | C21 | C05 | 1.1° | 0.3° |
| C08 | C20 | C21 | H211 | 178.9° | 179.7° |
| C20 | C08 | C07 | H071 | 177.6° | 180.0° |
| F18 | C17 | C16 | H161 | 0.6° | 0.1° |
| C06 | C05 | C21 | C20 | 1.8° | 0.0° |
| C06 | C05 | C21 | S02 | 179.9° | 180.0° |
| C06 | C05 | S02 | O01 | 27.8° | 23.5° |
| C06 | C05 | S02 | O03 | 153.9° | 156.4° |
| C06 | C05 | C21 | H211 | 178.2° | 180.0° |
| C05 | C06 | C07 | H071 | 178.2° | 179.7° |
| C06 | C05 | S02 | O1 | 86.6° | 90.0° |
| C20 | C21 | C05 | H211 | 180.0° | 180.0° |
| C20 | C21 | C05 | S02 | 178.2° | 180.0° |
| C21 | C05 | S02 | O01 | 152.3° | 156.4° |
| C21 | C05 | S02 | O03 | 26.2° | 23.5° |
| C05 | C21 | C20 | H201 | 178.9° | 180.0° |
| C21 | C05 | C06 | H061 | 179.6° | 180.0° |
| C21 | C05 | S02 | O1 | 93.3° | 90.0° |
| C05 | S02 | O01 | O03 | 124.0° | 122.9° |
| C05 | S02 | O01 | O1 | 104.6° | 114.1° |
| C05 | S02 | O03 | O1 | 106.0° | 114.1° |
| S02 | C05 | C21 | H211 | 1.8° | 0.0° |
| S02 | C05 | C06 | H061 | 0.4° | 0.0° |
| C05 | S02 | O1 | H1 | 115.5° | 180.0° |
| O01 | S02 | O03 | O1 | 128.7° | 123.0° |
| O01 | S02 | O1 | H1 | 0.0° | 66.5° |
| O03 | S02 | O1 | H1 | 130.0° | 66.5° |
| H151 | C15 | C14 | H141 | 1.0° | 0.2° |
| H151 | C15 | C16 | H161 | 0.1° | 0.1° |
| H201 | C20 | C21 | H211 | 1.1° | 0.0° |
| H061 | C06 | C07 | H071 | 1.8° | 0.3° |
