SCZ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N15 | C16 | doub | 1.32Å | 1.35Å | Aromatic |
| N15 | C14 | sing | 1.32Å | 1.36Å | Aromatic |
| C16 | C17 | sing | 1.38Å | 1.39Å | Aromatic |
| C14 | C13 | doub | 1.38Å | 1.38Å | Aromatic |
| C17 | C18 | doub | 1.39Å | 1.39Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.50Å | |
| N10 | C12 | sing | 1.46Å | 1.45Å | |
| N10 | C09 | sing | 1.38Å | 1.36Å | |
| N04 | C05 | doub | 1.31Å | 1.33Å | Aromatic |
| N04 | N03 | sing | 1.40Å | 1.38Å | Aromatic |
| C05 | C01 | sing | 1.39Å | 1.41Å | Aromatic |
| C09 | N03 | sing | 1.37Å | 1.41Å | Aromatic |
| C09 | C08 | doub | 1.37Å | 1.35Å | Aromatic |
| N03 | C02 | sing | 1.37Å | 1.40Å | Aromatic |
| C01 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
| C01 | C24 | sing | 1.51Å | 1.51Å | |
| C08 | C07 | sing | 1.41Å | 1.46Å | Aromatic |
| C02 | N06 | sing | 1.34Å | 1.37Å | Aromatic |
| C24 | C25 | sing | 1.53Å | 1.50Å | |
| C24 | C26 | sing | 1.53Å | 1.50Å | |
| C07 | N06 | doub | 1.32Å | 1.34Å | Aromatic |
| C07 | C11 | sing | 1.48Å | 1.49Å | Aromatic |
| C25 | C26 | sing | 1.53Å | 1.51Å | |
| C11 | C23 | doub | 1.39Å | 1.40Å | Aromatic |
| C11 | C19 | sing | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C20 | C21 | sing | 1.38Å | 1.39Å | 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 | |
| C16 | H16 | sing | 1.08Å | 1.08Å | |
| C17 | H17 | sing | 1.08Å | 1.08Å | |
| C18 | H18 | sing | 1.08Å | 1.08Å | |
| C19 | H19 | 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 | |
| C23 | H23 | sing | 1.08Å | 1.08Å | |
| C24 | H24 | sing | 1.09Å | 1.10Å | |
| C25 | H251 | sing | 1.09Å | 1.10Å | |
| C25 | H252 | sing | 1.09Å | 1.10Å | |
| C26 | H261 | sing | 1.09Å | 1.10Å | |
| C26 | H262 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | N15 | C14 | 116.7° | 121.7° |
| N15 | C16 | C17 | 123.8° | 120.7° |
| N15 | C16 | H16 | 118.1° | 119.7° |
| N15 | C14 | C13 | 124.0° | 120.8° |
| N15 | C14 | H14 | 118.0° | 119.6° |
| C16 | C17 | C18 | 118.2° | 119.2° |
| C17 | C16 | H16 | 118.1° | 119.6° |
| C16 | C17 | H17 | 120.9° | 120.4° |
| C14 | C13 | C18 | 117.7° | 119.2° |
| C14 | C13 | C12 | 120.4° | 120.5° |
| C13 | C14 | H14 | 118.0° | 119.6° |
| C17 | C18 | C13 | 119.6° | 118.4° |
| C18 | C17 | H17 | 120.9° | 120.4° |
| C17 | C18 | H18 | 120.2° | 120.8° |
| C18 | C13 | C12 | 121.9° | 120.4° |
| C13 | C18 | H18 | 120.2° | 120.8° |
| C13 | C12 | N10 | 112.9° | 109.5° |
| C13 | C12 | H121 | 108.3° | 109.4° |
| C13 | C12 | H122 | 107.6° | 109.4° |
| C12 | N10 | C09 | 129.3° | 120.0° |
| C12 | N10 | HN10 | 103.4° | 120.0° |
| N10 | C12 | H121 | 108.4° | 109.5° |
| N10 | C12 | H122 | 107.6° | 109.5° |
| N10 | C09 | N03 | 116.3° | 120.5° |
| N10 | C09 | C08 | 124.6° | 120.4° |
| C09 | N10 | HN10 | 103.3° | 120.0° |
| C05 | N04 | N03 | 104.1° | 108.9° |
| N04 | C05 | C01 | 112.9° | 109.0° |
| N04 | C05 | H05 | 123.6° | 125.5° |
| N04 | N03 | C09 | 126.4° | 132.5° |
| N04 | N03 | C02 | 111.9° | 107.6° |
| C05 | C01 | C02 | 105.9° | 107.6° |
| C05 | C01 | C24 | 123.8° | 126.2° |
| C01 | C05 | H05 | 123.6° | 125.5° |
| N03 | C09 | C08 | 119.0° | 119.1° |
| C09 | N03 | C02 | 121.7° | 119.9° |
| C09 | C08 | C07 | 116.2° | 119.2° |
| C09 | C08 | H08 | 121.9° | 120.4° |
| N03 | C02 | C01 | 105.3° | 106.9° |
| N03 | C02 | N06 | 120.7° | 120.7° |
| C02 | C01 | C24 | 130.3° | 126.2° |
| C01 | C02 | N06 | 134.1° | 132.4° |
| C01 | C24 | C25 | 120.3° | 117.5° |
| C01 | C24 | C26 | 121.2° | 117.5° |
| C01 | C24 | H24 | 89.1° | 115.6° |
| C08 | C07 | N06 | 125.6° | 120.2° |
| C08 | C07 | C11 | 115.3° | 119.9° |
| C07 | C08 | H08 | 121.9° | 120.4° |
| C02 | N06 | C07 | 116.8° | 120.9° |
| C25 | C24 | C26 | 60.6° | 60.0° |
| C24 | C25 | C26 | 59.9° | 60.0° |
| C25 | C24 | H24 | 135.1° | 117.5° |
| C24 | C25 | H251 | 131.0° | 117.5° |
| C24 | C25 | H252 | 136.0° | 117.5° |
| C24 | C26 | C25 | 59.5° | 60.0° |
| C26 | C24 | H24 | 134.4° | 117.5° |
| C24 | C26 | H261 | 131.2° | 117.5° |
| C24 | C26 | H262 | 136.3° | 117.4° |
| N06 | C07 | C11 | 119.1° | 119.9° |
| C07 | C11 | C23 | 121.7° | 120.2° |
| C07 | C11 | C19 | 118.6° | 120.1° |
| C26 | C25 | H251 | 130.9° | 117.5° |
| C26 | C25 | H252 | 136.0° | 117.4° |
| C25 | C26 | H261 | 131.2° | 117.5° |
| C25 | C26 | H262 | 136.3° | 117.5° |
| C23 | C11 | C19 | 119.7° | 119.7° |
| C11 | C23 | C22 | 119.7° | 119.9° |
| C11 | C23 | H23 | 120.1° | 120.0° |
| C11 | C19 | C20 | 120.8° | 119.9° |
| C11 | C19 | H19 | 119.6° | 120.0° |
| C23 | C22 | C21 | 120.1° | 120.1° |
| C23 | C22 | H22 | 119.9° | 119.9° |
| C22 | C23 | H23 | 120.2° | 120.1° |
| C19 | C20 | C21 | 119.9° | 120.2° |
| C20 | C19 | H19 | 119.6° | 120.1° |
| C19 | C20 | H20 | 120.0° | 119.9° |
| C22 | C21 | C20 | 119.7° | 120.2° |
| C22 | C21 | H21 | 120.1° | 119.9° |
| C21 | C22 | H22 | 119.9° | 119.9° |
| C21 | C20 | H20 | 120.0° | 119.9° |
| C20 | C21 | H21 | 120.2° | 119.9° |
| H121 | C12 | H122 | 112.2° | 109.4° |
| H251 | C25 | H252 | 74.7° | 115.6° |
| H261 | C26 | H262 | 74.3° | 115.6° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | C16 | C17 | H16 | 180.0° | 179.9° |
| C16 | N15 | C14 | C13 | 0.7° | 0.1° |
| N15 | C16 | C17 | C18 | 0.9° | 0.1° |
| C16 | N15 | C14 | H14 | 179.3° | 180.0° |
| N15 | C16 | C17 | H17 | 179.1° | 179.9° |
| C14 | N15 | C16 | C17 | 0.7° | 0.1° |
| N15 | C14 | C13 | H14 | 180.0° | 180.0° |
| N15 | C14 | C13 | C18 | 1.8° | 0.0° |
| N15 | C14 | C13 | C12 | 177.9° | 179.7° |
| C14 | N15 | C16 | H16 | 179.3° | 180.0° |
| C16 | C17 | C18 | H17 | 180.0° | 180.0° |
| C16 | C17 | C18 | C13 | 0.3° | 0.0° |
| C16 | C17 | C18 | H18 | 179.7° | 179.7° |
| C14 | C13 | C18 | C17 | 1.6° | 0.0° |
| C14 | C13 | C18 | C12 | 179.7° | 179.7° |
| C14 | C13 | C12 | N10 | 68.6° | 89.7° |
| C14 | C13 | C12 | H121 | 171.4° | 150.2° |
| C14 | C13 | C12 | H122 | 49.9° | 30.3° |
| C14 | C13 | C18 | H18 | 178.4° | 179.7° |
| C17 | C18 | C13 | H18 | 180.0° | 179.7° |
| C17 | C18 | C13 | C12 | 178.1° | 179.7° |
| C18 | C17 | C16 | H16 | 179.1° | 180.0° |
| C18 | C13 | C12 | N10 | 111.7° | 90.0° |
| C18 | C13 | C12 | H121 | 8.3° | 30.0° |
| C18 | C13 | C12 | H122 | 129.7° | 149.9° |
| C18 | C13 | C14 | H14 | 178.2° | 180.0° |
| C13 | C18 | C17 | H17 | 179.7° | 180.0° |
| C13 | C12 | N10 | H121 | 120.0° | 120.0° |
| C13 | C12 | N10 | H122 | 118.5° | 120.0° |
| C13 | C12 | N10 | C09 | 88.3° | 180.0° |
| C13 | C12 | N10 | HN10 | 151.8° | 0.0° |
| C13 | C12 | H121 | H122 | 118.6° | 119.9° |
| C12 | C13 | C14 | H14 | 2.1° | 0.3° |
| C12 | C13 | C18 | H18 | 1.9° | 0.0° |
| C12 | N10 | C09 | HN10 | 120.0° | 180.0° |
| C12 | N10 | C09 | N03 | 166.3° | 180.0° |
| C12 | N10 | C09 | C08 | 14.5° | 0.1° |
| N10 | C12 | H121 | H122 | 118.6° | 120.1° |
| N10 | C09 | N03 | N04 | 2.1° | 0.1° |
| N10 | C09 | N03 | C08 | 179.2° | 179.9° |
| N10 | C09 | N03 | C02 | 179.3° | 180.0° |
| N10 | C09 | C08 | C07 | 179.0° | 180.0° |
| N10 | C09 | C08 | H08 | 1.0° | 0.1° |
| C09 | N10 | C12 | H121 | 31.7° | 60.0° |
| C09 | N10 | C12 | H122 | 153.2° | 60.0° |
| N04 | C05 | C01 | H05 | 180.0° | 179.7° |
| C05 | N04 | N03 | C09 | 179.5° | 179.8° |
| C05 | N04 | N03 | C02 | 1.8° | 0.2° |
| N04 | C05 | C01 | C02 | 1.2° | 0.3° |
| N04 | C05 | C01 | C24 | 177.6° | 179.9° |
| N03 | N04 | C05 | C01 | 1.8° | 0.3° |
| N04 | N03 | C09 | C02 | 178.6° | 180.0° |
| N04 | N03 | C09 | C08 | 177.1° | 179.9° |
| N04 | N03 | C02 | C01 | 1.1° | 0.0° |
| N04 | N03 | C02 | N06 | 177.9° | 180.0° |
| N03 | N04 | C05 | H05 | 178.2° | 180.0° |
| C05 | C01 | C02 | N03 | 0.0° | 0.2° |
| C05 | C01 | C02 | C24 | 178.6° | 179.7° |
| C05 | C01 | C02 | N06 | 178.8° | 179.8° |
| C05 | C01 | C24 | C25 | 158.5° | 60.3° |
| C05 | C01 | C24 | C26 | 129.6° | 8.3° |
| C05 | C01 | C24 | H24 | 14.3° | 154.0° |
| C09 | N03 | C02 | C01 | 179.9° | 180.0° |
| N03 | C09 | C08 | C07 | 1.9° | 0.1° |
| C09 | N03 | C02 | N06 | 0.9° | 0.0° |
| N03 | C09 | C08 | H08 | 178.1° | 180.0° |
| N03 | C09 | N10 | HN10 | 46.3° | 0.0° |
| C08 | C09 | N03 | C02 | 1.5° | 0.1° |
| C09 | C08 | C07 | H08 | 180.0° | 179.9° |
| C09 | C08 | C07 | N06 | 2.0° | 0.0° |
| C09 | C08 | C07 | C11 | 179.5° | 179.9° |
| C08 | C09 | N10 | HN10 | 134.5° | 179.9° |
| N03 | C02 | C01 | N06 | 178.8° | 180.0° |
| N03 | C02 | C01 | C24 | 178.6° | 179.9° |
| N03 | C02 | N06 | C07 | 0.9° | 0.1° |
| C02 | C01 | C24 | C25 | 19.9° | 120.0° |
| C02 | C01 | C24 | C26 | 52.0° | 171.4° |
| C01 | C02 | N06 | C07 | 179.5° | 180.0° |
| C02 | C01 | C05 | H05 | 178.8° | 180.0° |
| C02 | C01 | C24 | H24 | 164.2° | 25.7° |
| C24 | C01 | C02 | N06 | 0.2° | 0.0° |
| C01 | C24 | C25 | C26 | 111.0° | 107.5° |
| C01 | C24 | C25 | H24 | 124.1° | 145.0° |
| C01 | C24 | C26 | H24 | 124.4° | 145.1° |
| C24 | C01 | C05 | H05 | 2.5° | 0.2° |
| C01 | C24 | C25 | H251 | 129.0° | 145.0° |
| C01 | C24 | C25 | H252 | 15.7° | 0.0° |
| C01 | C24 | C26 | H261 | 10.3° | 0.1° |
| C01 | C24 | C26 | H262 | 123.6° | 145.1° |
| C08 | C07 | N06 | C02 | 1.5° | 0.1° |
| C08 | C07 | N06 | C11 | 178.4° | 180.0° |
| C08 | C07 | C11 | C23 | 18.4° | 180.0° |
| C08 | C07 | C11 | C19 | 162.7° | 0.3° |
| C02 | N06 | C07 | C11 | 179.9° | 180.0° |
| C25 | C24 | C26 | H24 | 125.9° | 107.5° |
| C24 | C25 | C26 | H251 | 120.0° | 107.5° |
| C24 | C25 | C26 | H252 | 126.7° | 107.5° |
| C24 | C25 | H251 | H252 | 138.6° | 145.7° |
| C25 | C24 | C26 | H261 | 120.0° | 107.5° |
| C25 | C24 | C26 | H262 | 126.7° | 107.5° |
| C24 | C26 | H261 | H262 | 138.8° | 145.7° |
| N06 | C07 | C11 | C23 | 163.0° | 0.0° |
| N06 | C07 | C11 | C19 | 15.9° | 179.8° |
| N06 | C07 | C08 | H08 | 178.0° | 180.0° |
| C07 | C11 | C23 | C19 | 178.9° | 179.8° |
| C07 | C11 | C23 | C22 | 178.9° | 179.7° |
| C07 | C11 | C19 | C20 | 179.9° | 180.0° |
| C11 | C07 | C08 | H08 | 0.5° | 0.0° |
| C07 | C11 | C19 | H19 | 0.1° | 0.0° |
| C07 | C11 | C23 | H23 | 1.1° | 0.0° |
| C26 | C25 | H251 | H252 | 138.6° | 145.6° |
| C25 | C26 | H261 | H262 | 138.8° | 145.7° |
| C11 | C23 | C22 | H23 | 180.0° | 179.8° |
| C23 | C11 | C19 | C20 | 1.2° | 0.2° |
| C11 | C23 | C22 | C21 | 0.2° | 0.6° |
| C23 | C11 | C19 | H19 | 178.8° | 179.8° |
| C11 | C23 | C22 | H22 | 179.8° | 179.7° |
| C19 | C11 | C23 | C22 | 0.0° | 0.5° |
| C11 | C19 | C20 | H19 | 180.0° | 180.0° |
| C11 | C19 | C20 | C21 | 2.1° | 0.0° |
| C11 | C19 | C20 | H20 | 177.9° | 180.0° |
| C19 | C11 | C23 | H23 | 180.0° | 179.7° |
| C23 | C22 | C21 | H22 | 180.0° | 179.7° |
| C23 | C22 | C21 | C20 | 0.7° | 0.3° |
| C23 | C22 | C21 | H21 | 179.3° | 179.7° |
| C19 | C20 | C21 | C22 | 1.8° | 0.0° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | H21 | 178.2° | 180.0° |
| C22 | C21 | C20 | H21 | 180.0° | 179.9° |
| C22 | C21 | C20 | H20 | 178.2° | 180.0° |
| C21 | C22 | C23 | H23 | 179.8° | 179.7° |
| C21 | C20 | C19 | H19 | 177.9° | 180.0° |
| C20 | C21 | C22 | H22 | 179.3° | 179.9° |
| HN10 | N10 | C12 | H121 | 88.3° | 120.0° |
| HN10 | N10 | C12 | H122 | 33.2° | 120.0° |
| H16 | C16 | C17 | H17 | 0.9° | 0.0° |
| H17 | C17 | C18 | H18 | 0.3° | 0.3° |
| H19 | C19 | C20 | H20 | 2.1° | 0.0° |
| H20 | C20 | C21 | H21 | 1.8° | 0.1° |
| H21 | C21 | C22 | H22 | 0.7° | 0.0° |
| H22 | C22 | C23 | H23 | 0.2° | 0.1° |
| H24 | C24 | C25 | H251 | 4.9° | 0.0° |
| H24 | C24 | C25 | H252 | 108.4° | 145.1° |
| H24 | C24 | C26 | H261 | 114.1° | 145.0° |
| H24 | C24 | C26 | H262 | 0.7° | 0.0° |
| H251 | C25 | C26 | H261 | 120.0° | 145.0° |
| H251 | C25 | C26 | H262 | 6.6° | 0.0° |
| H252 | C25 | C26 | H261 | 6.7° | 0.0° |
| H252 | C25 | C26 | H262 | 106.7° | 145.0° |
