RLN
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C19 | S20 | sing | 1.75Å | 1.69Å | Aromatic |
| C19 | C18 | doub | 1.32Å | 1.40Å | Aromatic |
| S20 | C21 | sing | 1.76Å | 1.70Å | Aromatic |
| C18 | C17 | sing | 1.45Å | 1.45Å | Aromatic |
| O12 | C11 | doub | 1.21Å | 1.19Å | |
| C21 | C17 | doub | 1.40Å | 1.39Å | Aromatic |
| C21 | C13 | sing | 1.41Å | 1.39Å | Aromatic |
| C17 | N16 | sing | 1.34Å | 1.33Å | Aromatic |
| C11 | C13 | sing | 1.48Å | 1.53Å | |
| C11 | N10 | sing | 1.35Å | 1.46Å | |
| C13 | C14 | doub | 1.39Å | 1.39Å | Aromatic |
| N16 | C15 | doub | 1.31Å | 1.32Å | Aromatic |
| C09 | N10 | sing | 1.47Å | 1.45Å | |
| C09 | C08 | sing | 1.51Å | 1.52Å | |
| C14 | C15 | sing | 1.39Å | 1.39Å | Aromatic |
| C22 | C08 | doub | 1.38Å | 1.38Å | Aromatic |
| C22 | C23 | sing | 1.38Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.38Å | 1.38Å | Aromatic |
| C23 | C05 | doub | 1.38Å | 1.38Å | Aromatic |
| C07 | C06 | doub | 1.38Å | 1.38Å | Aromatic |
| C05 | C06 | sing | 1.38Å | 1.38Å | Aromatic |
| C05 | C04 | sing | 1.51Å | 1.52Å | |
| C04 | C02 | sing | 1.51Å | 1.53Å | |
| C02 | O03 | doub | 1.21Å | 1.26Å | |
| C02 | O01 | sing | 1.34Å | 1.26Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C15 | H151 | sing | 1.08Å | 1.08Å | |
| C14 | H141 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.08Å | 1.08Å | |
| C07 | H071 | sing | 1.08Å | 1.08Å | |
| C09 | H091 | sing | 1.09Å | 1.10Å | |
| C09 | H092 | sing | 1.09Å | 1.10Å | |
| C22 | H221 | sing | 1.08Å | 1.08Å | |
| C23 | H231 | sing | 1.08Å | 1.08Å | |
| N10 | H101 | sing | 0.97Å | 1.00Å | |
| O01 | H1 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| S20 | C19 | C18 | 105.0° | 111.4° |
| C19 | S20 | C21 | 99.8° | 92.1° |
| S20 | C19 | H191 | 127.5° | 124.3° |
| C19 | C18 | C17 | 115.8° | 114.9° |
| C19 | C18 | H181 | 122.1° | 122.5° |
| C18 | C19 | H191 | 127.5° | 124.3° |
| S20 | C21 | C17 | 106.5° | 109.8° |
| S20 | C21 | C13 | 133.6° | 130.9° |
| C18 | C17 | C21 | 112.9° | 111.7° |
| C18 | C17 | N16 | 126.6° | 129.1° |
| C17 | C18 | H181 | 122.1° | 122.5° |
| O12 | C11 | C13 | 119.7° | 120.0° |
| O12 | C11 | N10 | 120.1° | 120.0° |
| C17 | C21 | C13 | 119.9° | 119.3° |
| C21 | C17 | N16 | 120.4° | 119.3° |
| C21 | C13 | C11 | 122.0° | 120.8° |
| C21 | C13 | C14 | 117.5° | 118.4° |
| C17 | N16 | C15 | 121.5° | 122.5° |
| C13 | C11 | N10 | 120.1° | 120.0° |
| C11 | C13 | C14 | 120.5° | 120.8° |
| C11 | N10 | C09 | 119.0° | 120.0° |
| C11 | N10 | H101 | 120.5° | 120.1° |
| C13 | C14 | C15 | 119.9° | 119.0° |
| C13 | C14 | H141 | 120.0° | 120.5° |
| N16 | C15 | C14 | 120.8° | 121.6° |
| N16 | C15 | H151 | 119.6° | 119.2° |
| N10 | C09 | C08 | 111.9° | 109.5° |
| N10 | C09 | H091 | 108.9° | 109.5° |
| N10 | C09 | H092 | 108.8° | 109.5° |
| C09 | N10 | H101 | 120.5° | 120.0° |
| C09 | C08 | C22 | 119.3° | 120.0° |
| C09 | C08 | C07 | 120.3° | 120.0° |
| C08 | C09 | H091 | 108.8° | 109.4° |
| C08 | C09 | H092 | 108.8° | 109.5° |
| C14 | C15 | H151 | 119.6° | 119.2° |
| C15 | C14 | H141 | 120.1° | 120.5° |
| C08 | C22 | C23 | 119.9° | 120.0° |
| C22 | C08 | C07 | 120.4° | 120.0° |
| C08 | C22 | H221 | 120.0° | 120.1° |
| C22 | C23 | C05 | 119.7° | 120.0° |
| C23 | C22 | H221 | 120.1° | 120.0° |
| C22 | C23 | H231 | 120.1° | 120.0° |
| C08 | C07 | C06 | 119.7° | 120.0° |
| C08 | C07 | H071 | 120.1° | 120.0° |
| C23 | C05 | C06 | 120.8° | 120.0° |
| C23 | C05 | C04 | 118.6° | 120.0° |
| C05 | C23 | H231 | 120.2° | 120.0° |
| C07 | C06 | C05 | 119.5° | 120.0° |
| C07 | C06 | H061 | 120.3° | 120.0° |
| C06 | C07 | H071 | 120.1° | 120.0° |
| C06 | C05 | C04 | 120.7° | 120.0° |
| C05 | C06 | H061 | 120.2° | 120.0° |
| C05 | C04 | C02 | 110.0° | 109.4° |
| C05 | C04 | H042 | 109.3° | 109.5° |
| C05 | C04 | H041 | 109.3° | 109.5° |
| C04 | C02 | O03 | 119.2° | 120.0° |
| C04 | C02 | O01 | 121.4° | 120.0° |
| C02 | C04 | H042 | 109.3° | 109.4° |
| C02 | C04 | H041 | 109.3° | 109.5° |
| O03 | C02 | O01 | 119.4° | 120.0° |
| C02 | O01 | H1 | 109.5° | 117.0° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H091 | C09 | H092 | 109.5° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| S20 | C19 | C18 | H191 | 180.0° | 179.8° |
| S20 | C19 | C18 | C17 | 0.0° | 0.0° |
| C19 | S20 | C21 | C17 | 0.0° | 0.3° |
| C19 | S20 | C21 | C13 | 179.3° | 179.9° |
| S20 | C19 | C18 | H181 | 180.0° | 179.7° |
| C18 | C19 | S20 | C21 | 0.0° | 0.2° |
| C19 | C18 | C17 | H181 | 180.0° | 179.7° |
| C19 | C18 | C17 | C21 | 0.1° | 0.3° |
| C19 | C18 | C17 | N16 | 180.0° | 179.7° |
| S20 | C21 | C17 | C18 | 0.1° | 0.4° |
| S20 | C21 | C17 | C13 | 179.4° | 179.6° |
| S20 | C21 | C17 | N16 | 180.0° | 179.6° |
| S20 | C21 | C13 | C11 | 1.9° | 0.4° |
| S20 | C21 | C13 | C14 | 179.8° | 179.5° |
| C21 | S20 | C19 | H191 | 180.0° | 180.0° |
| C18 | C17 | C21 | N16 | 180.0° | 180.0° |
| C18 | C17 | C21 | C13 | 179.4° | 180.0° |
| C18 | C17 | N16 | C15 | 180.0° | 180.0° |
| C17 | C18 | C19 | H191 | 180.0° | 179.8° |
| O12 | C11 | C13 | C21 | 0.1° | 0.1° |
| O12 | C11 | C13 | N10 | 177.8° | 179.9° |
| O12 | C11 | C13 | C14 | 177.9° | 180.0° |
| O12 | C11 | N10 | C09 | 0.6° | 0.1° |
| O12 | C11 | N10 | H101 | 179.4° | 180.0° |
| C17 | C21 | C13 | C11 | 178.9° | 180.0° |
| C17 | C21 | C13 | C14 | 1.1° | 0.0° |
| C21 | C17 | N16 | C15 | 0.0° | 0.1° |
| C21 | C17 | C18 | H181 | 180.0° | 180.0° |
| C13 | C21 | C17 | N16 | 0.6° | 0.0° |
| C21 | C13 | C11 | C14 | 177.8° | 179.9° |
| C21 | C13 | C11 | N10 | 177.7° | 180.0° |
| C21 | C13 | C14 | C15 | 1.0° | 0.0° |
| C21 | C13 | C14 | H141 | 179.0° | 179.9° |
| C17 | N16 | C15 | C14 | 0.0° | 0.1° |
| N16 | C17 | C18 | H181 | 0.0° | 0.0° |
| C17 | N16 | C15 | H151 | 179.9° | 180.0° |
| C13 | C11 | N10 | C09 | 178.4° | 180.0° |
| C11 | C13 | C14 | C15 | 178.9° | 180.0° |
| C11 | C13 | C14 | H141 | 1.1° | 0.1° |
| C13 | C11 | N10 | H101 | 1.6° | 0.0° |
| N10 | C11 | C13 | C14 | 0.1° | 0.0° |
| C11 | N10 | C09 | H101 | 180.0° | 180.0° |
| C11 | N10 | C09 | C08 | 94.9° | 180.0° |
| C11 | N10 | C09 | H091 | 25.5° | 60.0° |
| C11 | N10 | C09 | H092 | 144.7° | 59.9° |
| C13 | C14 | C15 | N16 | 0.5° | 0.1° |
| C13 | C14 | C15 | H141 | 180.0° | 179.9° |
| C13 | C14 | C15 | H151 | 179.6° | 180.0° |
| N16 | C15 | C14 | H151 | 180.0° | 179.9° |
| N16 | C15 | C14 | H141 | 179.5° | 180.0° |
| N10 | C09 | C08 | H091 | 120.4° | 120.0° |
| N10 | C09 | C08 | H092 | 120.4° | 120.1° |
| N10 | C09 | C08 | C22 | 73.0° | 90.0° |
| N10 | C09 | C08 | C07 | 107.3° | 90.0° |
| N10 | C09 | H091 | H092 | 118.9° | 120.0° |
| C09 | C08 | C22 | C07 | 179.7° | 180.0° |
| C09 | C08 | C22 | C23 | 179.8° | 179.7° |
| C09 | C08 | C07 | C06 | 179.9° | 180.0° |
| C09 | C08 | C07 | H071 | 0.1° | 0.1° |
| C08 | C09 | H091 | H092 | 118.9° | 120.0° |
| C09 | C08 | C22 | H221 | 0.2° | 0.0° |
| C08 | C09 | N10 | H101 | 85.1° | 0.1° |
| C08 | C22 | C23 | H221 | 180.0° | 179.7° |
| C08 | C22 | C23 | C05 | 0.7° | 0.6° |
| C22 | C08 | C07 | C06 | 0.1° | 0.1° |
| C22 | C08 | C07 | H071 | 179.9° | 179.9° |
| C22 | C08 | C09 | H091 | 47.4° | 30.0° |
| C22 | C08 | C09 | H092 | 166.7° | 150.0° |
| C08 | C22 | C23 | H231 | 179.3° | 180.0° |
| C23 | C22 | C08 | C07 | 0.5° | 0.2° |
| C22 | C23 | C05 | H231 | 180.0° | 179.4° |
| C22 | C23 | C05 | C06 | 0.5° | 0.6° |
| C22 | C23 | C05 | C04 | 179.7° | 179.7° |
| C08 | C07 | C06 | H071 | 180.0° | 179.8° |
| C08 | C07 | C06 | C05 | 0.0° | 0.1° |
| C08 | C07 | C06 | H061 | 180.0° | 179.9° |
| C07 | C08 | C09 | H091 | 132.3° | 150.0° |
| C07 | C08 | C09 | H092 | 13.1° | 30.1° |
| C07 | C08 | C22 | H221 | 179.5° | 180.0° |
| C23 | C05 | C06 | C07 | 0.2° | 0.3° |
| C23 | C05 | C06 | C04 | 179.1° | 179.7° |
| C23 | C05 | C04 | C02 | 90.5° | 90.3° |
| C23 | C05 | C04 | H042 | 29.6° | 149.8° |
| C23 | C05 | C04 | H041 | 149.4° | 29.7° |
| C23 | C05 | C06 | H061 | 179.8° | 179.7° |
| C05 | C23 | C22 | H221 | 179.3° | 179.7° |
| C07 | C06 | C05 | H061 | 180.0° | 180.0° |
| C07 | C06 | C05 | C04 | 179.3° | 180.0° |
| C06 | C05 | C04 | C02 | 88.6° | 90.0° |
| C06 | C05 | C04 | H042 | 151.3° | 29.9° |
| C06 | C05 | C04 | H041 | 31.5° | 150.0° |
| C05 | C06 | C07 | H071 | 180.0° | 179.9° |
| C06 | C05 | C23 | H231 | 179.5° | 180.0° |
| C05 | C04 | C02 | H042 | 120.1° | 119.9° |
| C05 | C04 | C02 | H041 | 120.1° | 120.0° |
| C05 | C04 | C02 | O03 | 12.7° | 0.1° |
| C05 | C04 | C02 | O01 | 167.9° | 180.0° |
| C05 | C04 | H042 | H041 | 119.7° | 120.1° |
| C04 | C05 | C06 | H061 | 0.7° | 0.0° |
| C04 | C05 | C23 | H231 | 0.3° | 0.3° |
| C04 | C02 | O03 | O01 | 179.4° | 180.0° |
| C02 | C04 | H042 | H041 | 119.8° | 120.0° |
| C04 | C02 | O01 | H1 | 179.4° | 180.0° |
| O03 | C02 | C04 | H042 | 132.8° | 120.0° |
| O03 | C02 | C04 | H041 | 107.3° | 120.0° |
| O03 | C02 | O01 | H1 | 0.0° | 0.0° |
| O01 | C02 | C04 | H042 | 47.8° | 60.0° |
| O01 | C02 | C04 | H041 | 72.1° | 60.0° |
| H181 | C18 | C19 | H191 | 0.0° | 0.1° |
| H151 | C15 | C14 | H141 | 0.5° | 0.1° |
| H061 | C06 | C07 | H071 | 0.0° | 0.1° |
| H091 | C09 | N10 | H101 | 154.5° | 120.0° |
| H092 | C09 | N10 | H101 | 35.3° | 120.0° |
| H221 | C22 | C23 | H231 | 0.7° | 0.3° |
