3SC
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C15 | N16 | doub | 1.32Å | 1.36Å | Aromatic |
| C15 | C14 | sing | 1.38Å | 1.38Å | Aromatic |
| N16 | C17 | sing | 1.32Å | 1.34Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| C17 | C18 | doub | 1.38Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| N04 | C05 | doub | 1.31Å | 1.34Å | Aromatic |
| N04 | N03 | sing | 1.40Å | 1.39Å | Aromatic |
| C05 | C01 | sing | 1.39Å | 1.43Å | Aromatic |
| N10 | C12 | sing | 1.47Å | 1.44Å | |
| N10 | C09 | sing | 1.38Å | 1.38Å | |
| N03 | C09 | sing | 1.37Å | 1.40Å | Aromatic |
| N03 | C02 | sing | 1.37Å | 1.40Å | Aromatic |
| C09 | C08 | doub | 1.36Å | 1.36Å | Aromatic |
| C01 | C02 | doub | 1.39Å | 1.37Å | Aromatic |
| C01 | S24 | sing | 1.76Å | 1.75Å | |
| C02 | N06 | sing | 1.34Å | 1.36Å | Aromatic |
| S24 | C25 | sing | 1.81Å | 1.72Å | |
| C08 | C07 | sing | 1.41Å | 1.49Å | Aromatic |
| N06 | C07 | doub | 1.32Å | 1.28Å | Aromatic |
| C25 | N26 | trip | 1.14Å | 1.20Å | |
| C07 | C11 | sing | 1.48Å | 1.48Å | Aromatic |
| C23 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C19 | sing | 1.40Å | 1.41Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | CL27 | sing | 1.74Å | 1.70Å | |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.39Å | Aromatic |
| C20 | CL28 | sing | 1.74Å | 1.73Å | |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C08 | H08 | sing | 1.08Å | 1.08Å | |
| N10 | HN10 | sing | 0.97Å | 1.00Å | |
| C12 | H121 | sing | 1.09Å | 1.10Å | |
| C12 | H122 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.08Å | 1.08Å | |
| C15 | H15 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C23 | H23 | sing | 1.08Å | 1.08Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N16 | C15 | C14 | 124.6° | 120.8° |
| C15 | N16 | C17 | 116.4° | 121.7° |
| N16 | C15 | H15 | 117.7° | 119.6° |
| C15 | C14 | C13 | 118.1° | 119.2° |
| C15 | C14 | H14 | 120.9° | 120.4° |
| C14 | C15 | H15 | 117.7° | 119.7° |
| N16 | C17 | C18 | 123.5° | 120.7° |
| N16 | C17 | H17 | 118.3° | 119.6° |
| C14 | C13 | C18 | 118.6° | 118.4° |
| C14 | C13 | C12 | 120.8° | 120.8° |
| C13 | C14 | H14 | 121.0° | 120.4° |
| C17 | C18 | C13 | 118.8° | 119.2° |
| C18 | C17 | H17 | 118.3° | 119.6° |
| C17 | C18 | H18 | 120.6° | 120.4° |
| C18 | C13 | C12 | 120.5° | 120.8° |
| C13 | C18 | H18 | 120.6° | 120.4° |
| C13 | C12 | N10 | 108.7° | 109.5° |
| C13 | C12 | H121 | 109.8° | 109.5° |
| C13 | C12 | H122 | 109.9° | 109.5° |
| C05 | N04 | N03 | 103.9° | 109.0° |
| N04 | C05 | C01 | 112.1° | 109.0° |
| N04 | C05 | H05 | 123.9° | 125.5° |
| N04 | N03 | C09 | 127.5° | 132.4° |
| N04 | N03 | C02 | 112.0° | 107.8° |
| C05 | C01 | C02 | 105.9° | 107.5° |
| C05 | C01 | S24 | 126.1° | 126.2° |
| C01 | C05 | H05 | 124.0° | 125.5° |
| C12 | N10 | C09 | 127.1° | 120.0° |
| C12 | N10 | HN10 | 103.9° | 119.9° |
| N10 | C12 | H121 | 109.7° | 109.4° |
| N10 | C12 | H122 | 109.9° | 109.5° |
| N10 | C09 | N03 | 116.7° | 120.5° |
| N10 | C09 | C08 | 125.1° | 120.5° |
| C09 | N10 | HN10 | 104.0° | 120.0° |
| C09 | N03 | C02 | 120.4° | 119.8° |
| N03 | C09 | C08 | 118.2° | 119.0° |
| N03 | C02 | C01 | 106.1° | 106.8° |
| N03 | C02 | N06 | 122.5° | 120.7° |
| C09 | C08 | C07 | 116.6° | 119.3° |
| C09 | C08 | H08 | 121.7° | 120.4° |
| C02 | C01 | S24 | 128.0° | 126.2° |
| C01 | C02 | N06 | 131.4° | 132.5° |
| C01 | S24 | C25 | 100.9° | 100.0° |
| C02 | N06 | C07 | 117.0° | 120.9° |
| S24 | C25 | N26 | 177.8° | 180.0° |
| C08 | C07 | N06 | 125.2° | 120.1° |
| C08 | C07 | C11 | 115.1° | 119.9° |
| C07 | C08 | H08 | 121.7° | 120.3° |
| N06 | C07 | C11 | 119.6° | 119.9° |
| C07 | C11 | C23 | 118.5° | 120.1° |
| C07 | C11 | C19 | 121.1° | 120.1° |
| C11 | C23 | C22 | 119.2° | 119.9° |
| C23 | C11 | C19 | 120.4° | 119.7° |
| C11 | C23 | H23 | 120.4° | 120.1° |
| C23 | C22 | C21 | 120.6° | 120.2° |
| C23 | C22 | H22 | 119.7° | 119.9° |
| C22 | C23 | H23 | 120.4° | 120.0° |
| C11 | C19 | CL27 | 120.1° | 120.1° |
| C11 | C19 | C20 | 119.6° | 119.8° |
| C22 | C21 | C20 | 120.5° | 120.3° |
| C22 | C21 | H21 | 119.8° | 119.8° |
| C21 | C22 | H22 | 119.7° | 119.9° |
| CL27 | C19 | C20 | 120.4° | 120.1° |
| C19 | C20 | C21 | 119.7° | 120.1° |
| C19 | C20 | CL28 | 123.3° | 120.0° |
| C21 | C20 | CL28 | 116.9° | 119.9° |
| C20 | C21 | H21 | 119.8° | 119.9° |
| H121 | C12 | H122 | 108.8° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N16 | C15 | C14 | H15 | 180.0° | 179.9° |
| N16 | C15 | C14 | C13 | 0.2° | 0.1° |
| C15 | N16 | C17 | C18 | 0.4° | 0.0° |
| N16 | C15 | C14 | H14 | 179.8° | 179.9° |
| C15 | N16 | C17 | H17 | 179.6° | 180.0° |
| C14 | C15 | N16 | C17 | 0.3° | 0.0° |
| C15 | C14 | C13 | H14 | 180.0° | 180.0° |
| C15 | C14 | C13 | C18 | 0.2° | 0.0° |
| C15 | C14 | C13 | C12 | 179.9° | 179.7° |
| N16 | C17 | C18 | H17 | 180.0° | 179.9° |
| N16 | C17 | C18 | C13 | 0.4° | 0.1° |
| C17 | N16 | C15 | H15 | 179.7° | 180.0° |
| N16 | C17 | C18 | H18 | 179.6° | 179.7° |
| C14 | C13 | C18 | C17 | 0.3° | 0.0° |
| C14 | C13 | C18 | C12 | 179.8° | 179.8° |
| C14 | C13 | C12 | N10 | 61.5° | 89.8° |
| C14 | C13 | C12 | H121 | 178.5° | 150.3° |
| C14 | C13 | C12 | H122 | 58.8° | 30.2° |
| C13 | C14 | C15 | H15 | 179.8° | 180.0° |
| C14 | C13 | C18 | H18 | 179.7° | 179.7° |
| C17 | C18 | C13 | H18 | 180.0° | 179.8° |
| C17 | C18 | C13 | C12 | 179.9° | 179.8° |
| C18 | C13 | C12 | N10 | 118.7° | 90.0° |
| C18 | C13 | C12 | H121 | 1.3° | 30.0° |
| C18 | C13 | C12 | H122 | 121.0° | 150.0° |
| C18 | C13 | C14 | H14 | 179.8° | 180.0° |
| C13 | C18 | C17 | H17 | 179.6° | 180.0° |
| C13 | C12 | N10 | H121 | 120.0° | 120.0° |
| C13 | C12 | N10 | H122 | 120.3° | 120.0° |
| C13 | C12 | N10 | C09 | 95.2° | 180.0° |
| C13 | C12 | N10 | HN10 | 144.8° | 0.0° |
| C13 | C12 | H121 | H122 | 120.3° | 120.0° |
| C12 | C13 | C14 | H14 | 0.1° | 0.3° |
| C12 | C13 | C18 | H18 | 0.1° | 0.0° |
| N04 | C05 | C01 | H05 | 180.0° | 179.6° |
| C05 | N04 | N03 | C09 | 178.6° | 179.7° |
| C05 | N04 | N03 | C02 | 0.3° | 0.2° |
| N04 | C05 | C01 | C02 | 0.3° | 0.5° |
| N04 | C05 | C01 | S24 | 179.8° | 179.9° |
| N03 | N04 | C05 | C01 | 0.0° | 0.4° |
| N04 | N03 | C09 | N10 | 0.5° | 0.0° |
| N04 | N03 | C09 | C02 | 178.3° | 180.0° |
| N04 | N03 | C09 | C08 | 179.7° | 180.0° |
| N04 | N03 | C02 | C01 | 0.5° | 0.1° |
| N04 | N03 | C02 | N06 | 179.8° | 180.0° |
| N03 | N04 | C05 | H05 | 180.0° | 180.0° |
| C05 | C01 | C02 | N03 | 0.4° | 0.3° |
| C05 | C01 | C02 | S24 | 179.8° | 179.7° |
| C05 | C01 | C02 | N06 | 179.7° | 179.8° |
| C05 | C01 | S24 | C25 | 170.8° | 0.4° |
| C12 | N10 | C09 | HN10 | 120.0° | 179.9° |
| C12 | N10 | C09 | N03 | 164.6° | 180.0° |
| C12 | N10 | C09 | C08 | 15.6° | 0.0° |
| N10 | C12 | H121 | H122 | 120.3° | 120.0° |
| N10 | C09 | N03 | C08 | 179.8° | 180.0° |
| N10 | C09 | N03 | C02 | 178.7° | 180.0° |
| N10 | C09 | C08 | C07 | 179.8° | 180.0° |
| N10 | C09 | C08 | H08 | 0.2° | 0.1° |
| C09 | N10 | C12 | H121 | 24.8° | 60.0° |
| C09 | N10 | C12 | H122 | 144.5° | 60.0° |
| C09 | N03 | C02 | C01 | 179.0° | 180.0° |
| C09 | N03 | C02 | N06 | 1.7° | 0.0° |
| N03 | C09 | C08 | C07 | 0.4° | 0.0° |
| N03 | C09 | C08 | H08 | 179.6° | 179.9° |
| N03 | C09 | N10 | HN10 | 44.6° | 0.1° |
| C02 | N03 | C09 | C08 | 1.4° | 0.0° |
| N03 | C02 | C01 | N06 | 179.3° | 179.9° |
| N03 | C02 | C01 | S24 | 179.7° | 180.0° |
| N03 | C02 | N06 | C07 | 0.8° | 0.0° |
| C09 | C08 | C07 | H08 | 180.0° | 180.0° |
| C09 | C08 | C07 | N06 | 0.6° | 0.0° |
| C09 | C08 | C07 | C11 | 178.3° | 180.0° |
| C08 | C09 | N10 | HN10 | 135.6° | 179.9° |
| C02 | C01 | S24 | C25 | 9.4° | 180.0° |
| C01 | C02 | N06 | C07 | 179.9° | 179.9° |
| C02 | C01 | C05 | H05 | 179.7° | 179.9° |
| S24 | C01 | C02 | N06 | 0.5° | 0.1° |
| C01 | S24 | C25 | N26 | 18.1° | 110.1° |
| S24 | C01 | C05 | H05 | 0.2° | 0.3° |
| C02 | N06 | C07 | C08 | 0.4° | 0.0° |
| C02 | N06 | C07 | C11 | 178.0° | 180.0° |
| C08 | C07 | N06 | C11 | 177.6° | 180.0° |
| C08 | C07 | C11 | C23 | 61.9° | 0.3° |
| C08 | C07 | C11 | C19 | 116.9° | 180.0° |
| N06 | C07 | C11 | C23 | 120.3° | 179.8° |
| N06 | C07 | C11 | C19 | 60.9° | 0.0° |
| N06 | C07 | C08 | H08 | 179.4° | 179.9° |
| C07 | C11 | C23 | C19 | 178.8° | 179.8° |
| C07 | C11 | C23 | C22 | 179.5° | 179.7° |
| C07 | C11 | C19 | CL27 | 1.2° | 0.0° |
| C07 | C11 | C19 | C20 | 179.2° | 180.0° |
| C11 | C07 | C08 | H08 | 1.7° | 0.0° |
| C07 | C11 | C23 | H23 | 0.5° | 0.1° |
| C11 | C23 | C22 | H23 | 180.0° | 179.8° |
| C11 | C23 | C22 | C21 | 0.9° | 0.6° |
| C23 | C11 | C19 | CL27 | 180.0° | 179.8° |
| C23 | C11 | C19 | C20 | 0.4° | 0.2° |
| C11 | C23 | C22 | H22 | 179.1° | 179.8° |
| C22 | C23 | C11 | C19 | 0.7° | 0.5° |
| C23 | C22 | C21 | H22 | 180.0° | 179.7° |
| C23 | C22 | C21 | C20 | 0.8° | 0.3° |
| C23 | C22 | C21 | H21 | 179.2° | 179.8° |
| C11 | C19 | CL27 | C20 | 179.6° | 180.0° |
| C11 | C19 | C20 | C21 | 0.3° | 0.0° |
| C11 | C19 | C20 | CL28 | 179.4° | 180.0° |
| C19 | C11 | C23 | H23 | 179.3° | 179.7° |
| C22 | C21 | C20 | C19 | 0.5° | 0.0° |
| C22 | C21 | C20 | H21 | 180.0° | 179.9° |
| C22 | C21 | C20 | CL28 | 179.7° | 180.0° |
| C21 | C22 | C23 | H23 | 179.1° | 179.6° |
| CL27 | C19 | C20 | C21 | 179.9° | 180.0° |
| CL27 | C19 | C20 | CL28 | 1.0° | 0.0° |
| C19 | C20 | C21 | CL28 | 179.2° | 180.0° |
| C19 | C20 | C21 | H21 | 179.5° | 179.9° |
| C20 | C21 | C22 | H22 | 179.2° | 180.0° |
| CL28 | C20 | C21 | H21 | 0.3° | 0.1° |
| HN10 | N10 | C12 | H121 | 95.2° | 120.1° |
| HN10 | N10 | C12 | H122 | 24.4° | 120.0° |
| H14 | C14 | C15 | H15 | 0.2° | 0.0° |
| H17 | C17 | C18 | H18 | 0.4° | 0.3° |
| H21 | C21 | C22 | H22 | 0.8° | 0.1° |
| H22 | C22 | C23 | H23 | 0.9° | 0.0° |
