SCX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N25 | C16 | sing | 1.38Å | 1.35Å | |
| N17 | C16 | doub | 1.32Å | 1.34Å | Aromatic |
| N17 | C18 | sing | 1.32Å | 1.34Å | Aromatic |
| C16 | N15 | sing | 1.32Å | 1.35Å | Aromatic |
| C18 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| N15 | C14 | doub | 1.32Å | 1.35Å | Aromatic |
| C13 | C14 | sing | 1.39Å | 1.37Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.48Å | |
| N04 | C05 | doub | 1.31Å | 1.34Å | Aromatic |
| N04 | N03 | sing | 1.40Å | 1.38Å | Aromatic |
| C05 | C01 | sing | 1.39Å | 1.42Å | Aromatic |
| N10 | C12 | sing | 1.47Å | 1.45Å | |
| N10 | C09 | sing | 1.38Å | 1.39Å | |
| N03 | C09 | sing | 1.37Å | 1.42Å | Aromatic |
| N03 | C02 | sing | 1.37Å | 1.39Å | Aromatic |
| C09 | C08 | doub | 1.37Å | 1.35Å | Aromatic |
| C01 | C02 | doub | 1.39Å | 1.38Å | Aromatic |
| C01 | C24 | sing | 1.51Å | 1.48Å | |
| C26 | C24 | sing | 1.53Å | 1.52Å | |
| C02 | N06 | sing | 1.34Å | 1.38Å | Aromatic |
| F28 | C23 | sing | 1.35Å | 1.34Å | |
| C08 | C07 | sing | 1.41Å | 1.49Å | Aromatic |
| N06 | C07 | doub | 1.32Å | 1.29Å | Aromatic |
| C07 | C11 | sing | 1.48Å | 1.48Å | Aromatic |
| C23 | C11 | doub | 1.40Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
| C19 | F27 | sing | 1.35Å | 1.32Å | |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| 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 | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C20 | H20 | sing | 1.08Å | 1.08Å | |
| C21 | H21 | sing | 1.08Å | 1.08Å | |
| C22 | H22 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.09Å | 1.10Å | |
| C24 | H242 | sing | 1.09Å | 1.10Å | |
| N25 | H251 | sing | 0.97Å | 1.00Å | |
| N25 | H252 | sing | 0.97Å | 1.00Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å | |
| C26 | H263 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| N25 | C16 | N17 | 117.4° | 119.2° |
| N25 | C16 | N15 | 117.5° | 119.2° |
| C16 | N25 | H251 | 109.5° | 120.0° |
| C16 | N25 | H252 | 109.5° | 119.9° |
| C16 | N17 | C18 | 116.2° | 120.7° |
| N17 | C16 | N15 | 125.1° | 121.6° |
| N17 | C18 | C13 | 123.7° | 119.2° |
| N17 | C18 | H18 | 118.2° | 120.4° |
| C16 | N15 | C14 | 116.4° | 120.8° |
| C18 | C13 | C14 | 114.9° | 118.6° |
| C18 | C13 | C12 | 123.3° | 120.7° |
| C13 | C18 | H18 | 118.1° | 120.4° |
| N15 | C14 | C13 | 123.6° | 119.1° |
| N15 | C14 | H14 | 118.2° | 120.4° |
| C14 | C13 | C12 | 121.7° | 120.7° |
| C13 | C14 | H14 | 118.2° | 120.4° |
| C13 | C12 | N10 | 110.9° | 109.5° |
| C13 | C12 | H121 | 109.0° | 109.5° |
| C13 | C12 | H122 | 108.7° | 109.5° |
| C05 | N04 | N03 | 103.9° | 108.9° |
| N04 | C05 | C01 | 112.9° | 109.0° |
| N04 | C05 | H05 | 123.6° | 125.5° |
| N04 | N03 | C09 | 127.0° | 132.4° |
| N04 | N03 | C02 | 111.9° | 107.7° |
| C05 | C01 | C02 | 104.7° | 107.6° |
| C05 | C01 | C24 | 128.1° | 126.2° |
| C01 | C05 | H05 | 123.5° | 125.5° |
| C12 | N10 | C09 | 129.5° | 120.0° |
| C12 | N10 | HN10 | 103.3° | 119.9° |
| N10 | C12 | H121 | 109.0° | 109.5° |
| N10 | C12 | H122 | 108.7° | 109.4° |
| N10 | C09 | N03 | 116.9° | 120.4° |
| N10 | C09 | C08 | 125.3° | 120.5° |
| C09 | N10 | HN10 | 103.3° | 120.1° |
| C09 | N03 | C02 | 121.1° | 119.8° |
| N03 | C09 | C08 | 117.8° | 119.1° |
| N03 | C02 | C01 | 106.6° | 106.8° |
| N03 | C02 | N06 | 122.2° | 120.8° |
| C09 | C08 | C07 | 117.3° | 119.3° |
| C09 | C08 | H08 | 121.4° | 120.4° |
| C02 | C01 | C24 | 127.2° | 126.2° |
| C01 | C02 | N06 | 131.2° | 132.4° |
| C01 | C24 | C26 | 112.4° | 109.5° |
| C01 | C24 | H241 | 108.5° | 109.4° |
| C01 | C24 | H242 | 107.8° | 109.4° |
| C26 | C24 | H241 | 108.5° | 109.5° |
| C26 | C24 | H242 | 107.9° | 109.5° |
| C24 | C26 | H261 | 109.5° | 109.4° |
| C24 | C26 | H262 | 109.4° | 109.5° |
| C24 | C26 | H263 | 109.5° | 109.5° |
| C02 | N06 | C07 | 116.7° | 120.9° |
| F28 | C23 | C11 | 121.1° | 120.1° |
| F28 | C23 | C22 | 117.8° | 120.1° |
| C08 | C07 | N06 | 124.9° | 120.2° |
| C08 | C07 | C11 | 116.0° | 119.9° |
| C07 | C08 | H08 | 121.4° | 120.4° |
| N06 | C07 | C11 | 119.0° | 119.9° |
| C07 | C11 | C23 | 123.0° | 120.1° |
| C07 | C11 | C19 | 118.9° | 120.2° |
| C11 | C23 | C22 | 121.2° | 119.8° |
| C23 | C11 | C19 | 118.1° | 119.7° |
| C23 | C22 | C21 | 119.9° | 120.2° |
| C23 | C22 | H22 | 120.0° | 119.9° |
| C11 | C19 | F27 | 120.9° | 120.1° |
| C11 | C19 | C20 | 121.5° | 119.8° |
| C22 | C21 | C20 | 119.4° | 120.3° |
| C22 | C21 | H21 | 120.3° | 119.8° |
| C21 | C22 | H22 | 120.1° | 120.0° |
| F27 | C19 | C20 | 117.6° | 120.1° |
| C19 | C20 | C21 | 119.9° | 120.2° |
| C19 | C20 | H20 | 120.1° | 119.9° |
| C21 | C20 | H20 | 120.0° | 119.9° |
| C20 | C21 | H21 | 120.3° | 119.9° |
| H121 | C12 | H122 | 110.6° | 109.5° |
| H241 | C24 | H242 | 111.7° | 109.5° |
| H251 | N25 | H252 | 109.5° | 120.1° |
| H261 | C26 | H262 | 109.5° | 109.5° |
| H261 | C26 | H263 | 109.5° | 109.4° |
| H262 | C26 | H263 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N25 | C16 | N17 | N15 | 179.8° | 179.9° |
| N25 | C16 | N17 | C18 | 178.7° | 179.7° |
| N25 | C16 | N15 | C14 | 179.1° | 180.0° |
| C16 | N25 | H251 | H252 | 120.0° | 179.9° |
| C16 | N17 | C18 | C13 | 1.8° | 0.6° |
| N17 | C16 | N15 | C14 | 0.8° | 0.1° |
| C16 | N17 | C18 | H18 | 178.2° | 180.0° |
| N17 | C16 | N25 | H251 | 2.7° | 180.0° |
| N17 | C16 | N25 | H252 | 117.3° | 0.1° |
| C18 | N17 | C16 | N15 | 1.2° | 0.3° |
| N17 | C18 | C13 | H18 | 180.0° | 179.4° |
| N17 | C18 | C13 | C14 | 2.0° | 0.6° |
| N17 | C18 | C13 | C12 | 178.7° | 179.7° |
| C16 | N15 | C14 | C13 | 1.0° | 0.0° |
| C16 | N15 | C14 | H14 | 179.0° | 179.9° |
| N15 | C16 | N25 | H251 | 177.2° | 0.1° |
| N15 | C16 | N25 | H252 | 62.8° | 180.0° |
| C18 | C13 | C14 | N15 | 1.5° | 0.3° |
| C18 | C13 | C14 | C12 | 176.8° | 179.7° |
| C18 | C13 | C12 | N10 | 60.5° | 90.2° |
| C18 | C13 | C12 | H121 | 179.5° | 149.8° |
| C18 | C13 | C12 | H122 | 58.9° | 29.7° |
| C18 | C13 | C14 | H14 | 178.5° | 179.8° |
| N15 | C14 | C13 | H14 | 180.0° | 179.9° |
| N15 | C14 | C13 | C12 | 178.3° | 180.0° |
| C14 | C13 | C12 | N10 | 116.1° | 90.0° |
| C14 | C13 | C12 | H121 | 3.9° | 30.0° |
| C14 | C13 | C12 | H122 | 124.5° | 150.0° |
| C14 | C13 | C18 | H18 | 178.0° | 180.0° |
| C13 | C12 | N10 | H121 | 120.0° | 120.0° |
| C13 | C12 | N10 | H122 | 119.4° | 120.0° |
| C13 | C12 | N10 | C09 | 95.2° | 180.0° |
| C13 | C12 | N10 | HN10 | 144.8° | 0.1° |
| C13 | C12 | H121 | H122 | 119.4° | 120.0° |
| C12 | C13 | C14 | H14 | 1.6° | 0.1° |
| C12 | C13 | C18 | H18 | 1.3° | 0.3° |
| N04 | C05 | C01 | H05 | 180.0° | 179.6° |
| C05 | N04 | N03 | C09 | 176.8° | 179.8° |
| C05 | N04 | N03 | C02 | 0.7° | 0.3° |
| N04 | C05 | C01 | C02 | 1.1° | 0.4° |
| N04 | C05 | C01 | C24 | 179.6° | 179.8° |
| N03 | N04 | C05 | C01 | 1.1° | 0.4° |
| N04 | N03 | C09 | N10 | 1.0° | 0.1° |
| N04 | N03 | C09 | C02 | 177.3° | 179.9° |
| N04 | N03 | C09 | C08 | 179.2° | 180.0° |
| N04 | N03 | C02 | C01 | 0.0° | 0.1° |
| N04 | N03 | C02 | N06 | 179.1° | 179.9° |
| N03 | N04 | C05 | H05 | 178.9° | 180.0° |
| C05 | C01 | C02 | N03 | 0.6° | 0.2° |
| C05 | C01 | C02 | C24 | 179.3° | 179.8° |
| C05 | C01 | C24 | C26 | 124.4° | 95.3° |
| C05 | C01 | C02 | N06 | 178.3° | 179.7° |
| C05 | C01 | C24 | H241 | 115.6° | 24.7° |
| C05 | C01 | C24 | H242 | 5.6° | 144.7° |
| C12 | N10 | C09 | HN10 | 120.0° | 179.9° |
| C12 | N10 | C09 | N03 | 162.4° | 180.0° |
| C12 | N10 | C09 | C08 | 17.4° | 0.1° |
| N10 | C12 | H121 | H122 | 119.4° | 120.0° |
| N10 | C09 | N03 | C08 | 179.8° | 179.9° |
| N10 | C09 | N03 | C02 | 176.3° | 180.0° |
| N10 | C09 | C08 | C07 | 176.5° | 180.0° |
| N10 | C09 | C08 | H08 | 3.6° | 0.1° |
| C09 | N10 | C12 | H121 | 24.8° | 60.0° |
| C09 | N10 | C12 | H122 | 145.3° | 60.0° |
| C09 | N03 | C02 | C01 | 177.6° | 180.0° |
| C09 | N03 | C02 | N06 | 1.4° | 0.1° |
| N03 | C09 | C08 | C07 | 3.4° | 0.1° |
| N03 | C09 | C08 | H08 | 176.6° | 180.0° |
| N03 | C09 | N10 | HN10 | 42.4° | 0.1° |
| C02 | N03 | C09 | C08 | 3.5° | 0.1° |
| N03 | C02 | C01 | N06 | 179.0° | 179.9° |
| N03 | C02 | C01 | C24 | 179.9° | 180.0° |
| N03 | C02 | N06 | C07 | 0.6° | 0.1° |
| C09 | C08 | C07 | H08 | 180.0° | 179.9° |
| C09 | C08 | C07 | N06 | 1.4° | 0.1° |
| C09 | C08 | C07 | C11 | 177.0° | 180.0° |
| C08 | C09 | N10 | HN10 | 137.4° | 180.0° |
| C02 | C01 | C24 | C26 | 56.6° | 84.9° |
| C01 | C02 | N06 | C07 | 179.5° | 180.0° |
| C02 | C01 | C05 | H05 | 178.9° | 180.0° |
| C02 | C01 | C24 | H241 | 63.5° | 155.0° |
| C02 | C01 | C24 | H242 | 175.3° | 35.1° |
| C01 | C24 | C26 | H241 | 120.0° | 120.0° |
| C01 | C24 | C26 | H242 | 118.7° | 120.0° |
| C24 | C01 | C02 | N06 | 0.9° | 0.1° |
| C24 | C01 | C05 | H05 | 0.4° | 0.2° |
| C01 | C24 | H241 | H242 | 118.8° | 119.9° |
| C01 | C24 | C26 | H261 | 123.3° | 180.0° |
| C01 | C24 | C26 | H262 | 116.7° | 60.0° |
| C01 | C24 | C26 | H263 | 3.2° | 60.0° |
| C26 | C24 | H241 | H242 | 118.8° | 120.1° |
| C24 | C26 | H261 | H262 | 120.0° | 120.0° |
| C24 | C26 | H261 | H263 | 120.0° | 120.0° |
| C24 | C26 | H262 | H263 | 120.0° | 120.1° |
| C02 | N06 | C07 | C08 | 0.6° | 0.1° |
| C02 | N06 | C07 | C11 | 179.0° | 180.0° |
| F28 | C23 | C11 | C07 | 0.1° | 0.0° |
| F28 | C23 | C11 | C22 | 179.8° | 179.8° |
| F28 | C23 | C11 | C19 | 179.9° | 179.7° |
| F28 | C23 | C22 | C21 | 179.5° | 179.8° |
| F28 | C23 | C22 | H22 | 0.5° | 0.1° |
| C08 | C07 | N06 | C11 | 178.4° | 179.9° |
| C08 | C07 | C11 | C23 | 67.4° | 89.7° |
| C08 | C07 | C11 | C19 | 112.5° | 90.0° |
| N06 | C07 | C11 | C23 | 114.1° | 90.3° |
| N06 | C07 | C11 | C19 | 66.0° | 90.0° |
| N06 | C07 | C08 | H08 | 178.5° | 180.0° |
| C07 | C11 | C23 | C19 | 180.0° | 179.7° |
| C07 | C11 | C23 | C22 | 179.9° | 179.8° |
| C07 | C11 | C19 | F27 | 0.4° | 0.1° |
| C07 | C11 | C19 | C20 | 179.0° | 179.9° |
| C11 | C07 | C08 | H08 | 3.1° | 0.1° |
| C11 | C23 | C22 | C21 | 0.7° | 0.5° |
| C23 | C11 | C19 | F27 | 179.6° | 179.8° |
| C23 | C11 | C19 | C20 | 1.0° | 0.2° |
| C11 | C23 | C22 | H22 | 179.3° | 179.7° |
| C22 | C23 | C11 | C19 | 0.1° | 0.5° |
| C23 | C22 | C21 | H22 | 180.0° | 179.8° |
| C23 | C22 | C21 | C20 | 0.2° | 0.2° |
| C23 | C22 | C21 | H21 | 179.8° | 179.8° |
| C11 | C19 | F27 | C20 | 178.6° | 180.0° |
| C11 | C19 | C20 | C21 | 1.5° | 0.0° |
| C11 | C19 | C20 | H20 | 178.6° | 180.0° |
| C22 | C21 | C20 | C19 | 0.8° | 0.1° |
| C22 | C21 | C20 | H21 | 180.0° | 180.0° |
| C22 | C21 | C20 | H20 | 179.2° | 180.0° |
| F27 | C19 | C20 | C21 | 179.9° | 180.0° |
| F27 | C19 | C20 | H20 | 0.1° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 179.9° |
| C19 | C20 | C21 | H21 | 179.2° | 180.0° |
| C20 | C21 | C22 | H22 | 179.8° | 180.0° |
| HN10 | N10 | C12 | H121 | 95.2° | 119.9° |
| HN10 | N10 | C12 | H122 | 25.3° | 120.1° |
| H20 | C20 | C21 | H21 | 0.8° | 0.0° |
| H21 | C21 | C22 | H22 | 0.2° | 0.0° |
| H241 | C24 | C26 | H261 | 3.3° | 60.0° |
| H241 | C24 | C26 | H262 | 123.3° | 180.0° |
| H241 | C24 | C26 | H263 | 116.8° | 59.9° |
| H242 | C24 | C26 | H261 | 118.0° | 60.0° |
| H242 | C24 | C26 | H262 | 2.0° | 59.9° |
| H242 | C24 | C26 | H263 | 122.0° | 180.0° |
| H261 | C26 | H262 | H263 | 120.0° | 119.9° |
