NLV
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C14 | C15 | doub | 1.38Å | 1.34Å | Aromatic |
| C14 | C13 | sing | 1.39Å | 1.38Å | Aromatic |
| O10 | S09 | doub | 1.42Å | 1.42Å | |
| N12 | C13 | sing | 1.39Å | 1.41Å | |
| N12 | S09 | sing | 1.66Å | 1.65Å | |
| C15 | C16 | sing | 1.39Å | 1.36Å | Aromatic |
| C13 | N19 | doub | 1.32Å | 1.39Å | Aromatic |
| S09 | O11 | doub | 1.42Å | 1.41Å | |
| S09 | C08 | sing | 1.76Å | 1.77Å | |
| C16 | C17 | doub | 1.38Å | 1.37Å | Aromatic |
| N19 | C17 | sing | 1.32Å | 1.32Å | Aromatic |
| C20 | C08 | doub | 1.38Å | 1.36Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.36Å | Aromatic |
| C17 | CL1 | sing | 1.74Å | 1.72Å | |
| C08 | C07 | sing | 1.38Å | 1.40Å | Aromatic |
| C21 | C05 | doub | 1.38Å | 1.39Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.37Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | S1 | sing | 1.76Å | 1.71Å | |
| O03 | S1 | doub | 1.42Å | 1.41Å | |
| S1 | O01 | doub | 1.42Å | 1.40Å | |
| 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 | |
| S1 | O2 | sing | 1.52Å | 29.48Å | |
| O2 | H1 | sing | 0.97Å | 0.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C15 | C14 | C13 | 119.6° | 119.1° |
| C14 | C15 | C16 | 123.0° | 118.5° |
| C14 | C15 | H151 | 118.5° | 120.8° |
| C15 | C14 | H141 | 120.2° | 120.4° |
| C14 | C13 | N12 | 125.4° | 119.7° |
| C14 | C13 | N19 | 120.4° | 120.6° |
| C13 | C14 | H141 | 120.2° | 120.5° |
| O10 | S09 | N12 | 107.3° | 106.4° |
| O10 | S09 | O11 | 121.8° | 123.2° |
| O10 | S09 | C08 | 103.6° | 106.4° |
| C13 | N12 | S09 | 125.7° | 120.0° |
| N12 | C13 | N19 | 114.1° | 119.7° |
| C13 | N12 | H121 | 105.3° | 120.0° |
| N12 | S09 | O11 | 109.7° | 106.4° |
| N12 | S09 | C08 | 108.0° | 107.2° |
| S09 | N12 | H121 | 105.3° | 120.0° |
| C15 | C16 | C17 | 113.9° | 119.3° |
| C16 | C15 | H151 | 118.5° | 120.7° |
| C15 | C16 | H161 | 123.1° | 120.3° |
| C13 | N19 | C17 | 115.1° | 121.6° |
| O11 | S09 | C08 | 105.7° | 106.4° |
| S09 | C08 | C20 | 128.2° | 120.0° |
| S09 | C08 | C07 | 119.3° | 120.0° |
| C16 | C17 | N19 | 128.0° | 120.8° |
| C16 | C17 | CL1 | 117.8° | 119.6° |
| C17 | C16 | H161 | 123.0° | 120.4° |
| N19 | C17 | CL1 | 114.2° | 119.6° |
| C08 | C20 | C21 | 126.0° | 120.0° |
| C20 | C08 | C07 | 112.5° | 120.0° |
| C08 | C20 | H201 | 117.0° | 120.0° |
| C20 | C21 | C05 | 122.3° | 120.0° |
| C21 | C20 | H201 | 117.0° | 120.0° |
| C20 | C21 | H211 | 118.8° | 120.0° |
| C08 | C07 | C06 | 121.9° | 120.0° |
| C08 | C07 | H071 | 119.0° | 120.0° |
| C21 | C05 | C06 | 112.3° | 120.0° |
| C21 | C05 | S1 | 124.3° | 120.0° |
| C05 | C21 | H211 | 118.9° | 119.9° |
| C07 | C06 | C05 | 125.0° | 120.0° |
| C07 | C06 | H061 | 117.5° | 120.0° |
| C06 | C07 | H071 | 119.0° | 120.0° |
| C06 | C05 | S1 | 123.4° | 120.0° |
| C05 | C06 | H061 | 117.5° | 120.0° |
| C05 | S1 | O03 | 112.7° | 106.4° |
| C05 | S1 | O01 | 112.4° | 106.4° |
| C05 | S1 | O2 | 52.9° | 107.3° |
| O03 | S1 | O01 | 118.6° | 123.1° |
| O03 | S1 | O2 | 128.9° | 106.4° |
| O01 | S1 | O2 | 111.3° | 106.4° |
| S1 | O2 | H1 | 90.0° | 114.1° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C15 | C14 | C13 | H141 | 180.0° | 179.9° |
| C15 | C14 | C13 | N12 | 179.2° | 179.9° |
| C14 | C15 | C16 | H151 | 180.0° | 179.7° |
| C15 | C14 | C13 | N19 | 1.7° | 0.2° |
| C14 | C15 | C16 | C17 | 0.8° | 0.3° |
| C14 | C15 | C16 | H161 | 179.2° | 179.7° |
| C14 | C13 | N12 | N19 | 177.7° | 179.7° |
| C14 | C13 | N12 | S09 | 155.3° | 179.8° |
| C13 | C14 | C15 | C16 | 1.6° | 0.1° |
| C14 | C13 | N19 | C17 | 1.1° | 0.3° |
| C14 | C13 | N12 | H121 | 82.5° | 0.0° |
| C13 | C14 | C15 | H151 | 178.4° | 179.7° |
| O10 | S09 | N12 | C13 | 166.8° | 178.5° |
| O10 | S09 | N12 | O11 | 134.2° | 132.9° |
| O10 | S09 | N12 | C08 | 111.1° | 113.5° |
| O10 | S09 | O11 | C08 | 117.4° | 123.0° |
| O10 | S09 | C08 | C20 | 39.4° | 23.5° |
| O10 | S09 | C08 | C07 | 138.5° | 156.5° |
| O10 | S09 | N12 | H121 | 71.0° | 1.2° |
| C13 | N12 | S09 | H121 | 122.2° | 179.7° |
| C13 | N12 | S09 | O11 | 32.6° | 48.5° |
| C13 | N12 | S09 | C08 | 82.1° | 65.0° |
| N12 | C13 | N19 | C17 | 178.9° | 180.0° |
| N12 | C13 | C14 | H141 | 0.7° | 0.0° |
| S09 | N12 | C13 | N19 | 27.0° | 0.0° |
| N12 | S09 | O11 | C08 | 116.2° | 114.1° |
| N12 | S09 | C08 | C20 | 74.2° | 90.0° |
| N12 | S09 | C08 | C07 | 107.9° | 90.0° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | N19 | 0.1° | 0.2° |
| C15 | C16 | C17 | CL1 | 179.0° | 180.0° |
| C16 | C15 | C14 | H141 | 178.4° | 180.0° |
| C13 | N19 | C17 | C16 | 0.3° | 0.0° |
| C13 | N19 | C17 | CL1 | 178.9° | 179.7° |
| N19 | C13 | N12 | H121 | 95.2° | 179.7° |
| N19 | C13 | C14 | H141 | 178.3° | 179.7° |
| O11 | S09 | C08 | C20 | 168.4° | 156.5° |
| O11 | S09 | C08 | C07 | 9.4° | 23.5° |
| O11 | S09 | N12 | H121 | 154.8° | 131.7° |
| S09 | C08 | C20 | C07 | 178.0° | 180.0° |
| S09 | C08 | C20 | C21 | 179.4° | 180.0° |
| S09 | C08 | C07 | C06 | 179.0° | 180.0° |
| C08 | S09 | N12 | H121 | 40.1° | 114.7° |
| S09 | C08 | C20 | H201 | 0.6° | 0.3° |
| S09 | C08 | C07 | H071 | 1.0° | 0.0° |
| C16 | C17 | N19 | CL1 | 179.1° | 179.7° |
| C17 | C16 | C15 | H151 | 179.2° | 180.0° |
| N19 | C17 | C16 | H161 | 179.9° | 179.8° |
| C08 | C20 | C21 | H201 | 180.0° | 179.7° |
| C08 | C20 | C21 | C05 | 0.9° | 0.0° |
| C20 | C08 | C07 | C06 | 0.8° | 0.0° |
| C08 | C20 | C21 | H211 | 179.1° | 180.0° |
| C20 | C08 | C07 | H071 | 179.2° | 180.0° |
| C21 | C20 | C08 | C07 | 1.4° | 0.0° |
| C20 | C21 | C05 | H211 | 180.0° | 179.9° |
| C20 | C21 | C05 | C06 | 0.2° | 0.1° |
| C20 | C21 | C05 | S1 | 179.3° | 180.0° |
| CL1 | C17 | C16 | H161 | 1.0° | 0.0° |
| C08 | C07 | C06 | H071 | 180.0° | 179.9° |
| C08 | C07 | C06 | C05 | 0.3° | 0.1° |
| C07 | C08 | C20 | H201 | 178.6° | 179.7° |
| C08 | C07 | C06 | H061 | 179.7° | 179.9° |
| C21 | C05 | C06 | C07 | 0.8° | 0.1° |
| C21 | C05 | C06 | S1 | 179.5° | 180.0° |
| C21 | C05 | S1 | O03 | 17.5° | 23.6° |
| C21 | C05 | S1 | O01 | 154.7° | 156.5° |
| C05 | C21 | C20 | H201 | 179.1° | 179.7° |
| C21 | C05 | C06 | H061 | 179.2° | 180.0° |
| C21 | C05 | S1 | O2 | 105.0° | 90.0° |
| C07 | C06 | C05 | H061 | 180.0° | 179.9° |
| C07 | C06 | C05 | S1 | 178.7° | 179.9° |
| C06 | C05 | S1 | O03 | 163.1° | 156.4° |
| C06 | C05 | S1 | O01 | 25.9° | 23.5° |
| C06 | C05 | C21 | H211 | 179.8° | 180.0° |
| C05 | C06 | C07 | H071 | 179.8° | 180.0° |
| C06 | C05 | S1 | O2 | 74.5° | 90.0° |
| C05 | S1 | O03 | O01 | 134.3° | 123.0° |
| C05 | S1 | O03 | O2 | 59.8° | 114.2° |
| C05 | S1 | O01 | O2 | 57.4° | 114.1° |
| S1 | C05 | C21 | H211 | 0.7° | 0.0° |
| S1 | C05 | C06 | H061 | 1.3° | 0.1° |
| C05 | S1 | O2 | H1 | 90.0° | 180.0° |
| O03 | S1 | O01 | O2 | 168.2° | 122.9° |
| O03 | S1 | O2 | H1 | 90.0° | 66.4° |
| O01 | S1 | O2 | H1 | 90.0° | 66.4° |
| H151 | C15 | C14 | H141 | 1.6° | 0.3° |
| H151 | C15 | C16 | H161 | 0.8° | 0.0° |
| H201 | C20 | C21 | H211 | 0.9° | 0.3° |
| H061 | C06 | C07 | H071 | 0.3° | 0.1° |
