SCQ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| N15 | C16 | doub | 1.32Å | 1.34Å | Aromatic |
| N15 | C14 | sing | 1.32Å | 1.33Å | Aromatic |
| C16 | N17 | sing | 1.32Å | 1.35Å | Aromatic |
| C14 | C13 | doub | 1.39Å | 1.40Å | Aromatic |
| N17 | C18 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | C18 | sing | 1.39Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.49Å | |
| N04 | C05 | doub | 1.31Å | 1.33Å | Aromatic |
| N04 | N03 | sing | 1.40Å | 1.39Å | Aromatic |
| N10 | C12 | sing | 1.47Å | 1.46Å | |
| N10 | C09 | sing | 1.39Å | 1.38Å | |
| C05 | C01 | sing | 1.39Å | 1.40Å | Aromatic |
| N03 | C09 | sing | 1.37Å | 1.37Å | Aromatic |
| N03 | C02 | sing | 1.37Å | 1.36Å | Aromatic |
| C09 | C08 | doub | 1.36Å | 1.40Å | Aromatic |
| C01 | C02 | doub | 1.39Å | 1.37Å | Aromatic |
| C01 | BR24 | sing | 1.89Å | 1.84Å | |
| C02 | C06 | sing | 1.41Å | 1.44Å | Aromatic |
| C08 | C07 | sing | 1.41Å | 1.44Å | Aromatic |
| C06 | C07 | doub | 1.38Å | 1.36Å | Aromatic |
| C07 | C11 | sing | 1.48Å | 1.49Å | Aromatic |
| C23 | C11 | doub | 1.39Å | 1.39Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C19 | sing | 1.39Å | 1.41Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.40Å | Aromatic |
| C21 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
| C05 | H05 | sing | 1.08Å | 1.08Å | |
| C06 | H06 | 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 | |
| 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | N15 | C14 | 115.7° | 120.8° |
| N15 | C16 | N17 | 127.4° | 121.7° |
| N15 | C16 | H16 | 116.3° | 119.1° |
| N15 | C14 | C13 | 122.6° | 119.1° |
| N15 | C14 | H14 | 118.7° | 120.4° |
| C16 | N17 | C18 | 115.5° | 120.8° |
| N17 | C16 | H16 | 116.3° | 119.1° |
| C14 | C13 | C18 | 116.2° | 118.4° |
| C14 | C13 | C12 | 122.4° | 120.8° |
| C13 | C14 | H14 | 118.7° | 120.4° |
| N17 | C18 | C13 | 122.5° | 119.1° |
| N17 | C18 | H18 | 118.8° | 120.4° |
| C18 | C13 | C12 | 121.4° | 120.8° |
| C13 | C18 | H18 | 118.7° | 120.5° |
| C13 | C12 | N10 | 107.2° | 109.5° |
| C13 | C12 | H121 | 110.2° | 109.5° |
| C13 | C12 | H122 | 110.7° | 109.5° |
| C05 | N04 | N03 | 105.8° | 109.0° |
| N04 | C05 | C01 | 110.2° | 109.0° |
| N04 | C05 | H05 | 124.9° | 125.5° |
| N04 | N03 | C09 | 128.0° | 132.2° |
| N04 | N03 | C02 | 110.4° | 107.4° |
| C12 | N10 | C09 | 119.2° | 120.0° |
| C12 | N10 | HN10 | 106.3° | 119.9° |
| N10 | C12 | H121 | 110.2° | 109.4° |
| N10 | C12 | H122 | 110.7° | 109.5° |
| N10 | C09 | N03 | 117.4° | 119.6° |
| N10 | C09 | C08 | 125.1° | 119.6° |
| C09 | N10 | HN10 | 106.4° | 120.1° |
| C05 | C01 | C02 | 106.9° | 107.5° |
| C05 | C01 | BR24 | 127.1° | 126.3° |
| C01 | C05 | H05 | 124.9° | 125.5° |
| C09 | N03 | C02 | 121.6° | 120.4° |
| N03 | C09 | C08 | 117.5° | 120.8° |
| N03 | C02 | C01 | 106.6° | 107.0° |
| N03 | C02 | C06 | 122.1° | 120.2° |
| C09 | C08 | C07 | 121.9° | 120.2° |
| C09 | C08 | H08 | 119.1° | 119.9° |
| C02 | C01 | BR24 | 125.9° | 126.2° |
| C01 | C02 | C06 | 131.4° | 132.8° |
| C02 | C06 | C07 | 117.7° | 119.1° |
| C02 | C06 | H06 | 121.1° | 120.5° |
| C08 | C07 | C06 | 119.2° | 119.3° |
| C08 | C07 | C11 | 119.6° | 120.4° |
| C07 | C08 | H08 | 119.0° | 119.9° |
| C06 | C07 | C11 | 121.1° | 120.4° |
| C07 | C06 | H06 | 121.1° | 120.4° |
| C07 | C11 | C23 | 119.9° | 120.1° |
| C07 | C11 | C19 | 121.2° | 120.2° |
| C11 | C23 | C22 | 120.8° | 119.8° |
| C23 | C11 | C19 | 118.9° | 119.8° |
| C11 | C23 | H23 | 119.6° | 120.1° |
| C23 | C22 | C21 | 120.1° | 120.2° |
| C23 | C22 | H22 | 119.9° | 119.9° |
| C22 | C23 | H23 | 119.6° | 120.1° |
| C11 | C19 | C20 | 120.4° | 119.8° |
| C11 | C19 | H19 | 119.8° | 120.1° |
| C22 | C21 | C20 | 119.7° | 120.3° |
| C22 | C21 | H21 | 120.1° | 119.9° |
| C21 | C22 | H22 | 119.9° | 120.0° |
| C19 | C20 | C21 | 120.1° | 120.2° |
| C20 | C19 | H19 | 119.8° | 120.1° |
| C19 | C20 | H20 | 119.9° | 119.9° |
| C21 | C20 | H20 | 120.0° | 120.0° |
| C20 | C21 | H21 | 120.2° | 119.8° |
| H121 | C12 | H122 | 107.8° | 109.4° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| N15 | C16 | N17 | H16 | 180.0° | 180.0° |
| C16 | N15 | C14 | C13 | 0.2° | 0.0° |
| N15 | C16 | N17 | C18 | 1.9° | 0.1° |
| C16 | N15 | C14 | H14 | 179.8° | 179.9° |
| C14 | N15 | C16 | N17 | 1.4° | 0.0° |
| N15 | C14 | C13 | H14 | 180.0° | 179.9° |
| N15 | C14 | C13 | C18 | 1.2° | 0.1° |
| N15 | C14 | C13 | C12 | 178.5° | 179.7° |
| C14 | N15 | C16 | H16 | 178.6° | 180.0° |
| C16 | N17 | C18 | C13 | 0.7° | 0.0° |
| C16 | N17 | C18 | H18 | 179.3° | 179.8° |
| C14 | C13 | C18 | N17 | 0.7° | 0.0° |
| C14 | C13 | C18 | C12 | 177.4° | 179.7° |
| C14 | C13 | C12 | N10 | 55.3° | 89.7° |
| C14 | C13 | C12 | H121 | 175.3° | 150.3° |
| C14 | C13 | C12 | H122 | 65.5° | 30.3° |
| C14 | C13 | C18 | H18 | 179.4° | 179.7° |
| N17 | C18 | C13 | H18 | 180.0° | 179.7° |
| N17 | C18 | C13 | C12 | 178.1° | 179.7° |
| C18 | N17 | C16 | H16 | 178.1° | 179.9° |
| C18 | C13 | C12 | N10 | 121.9° | 90.0° |
| C18 | C13 | C12 | H121 | 1.9° | 30.0° |
| C18 | C13 | C12 | H122 | 117.2° | 150.0° |
| C18 | C13 | C14 | H14 | 178.9° | 180.0° |
| C13 | C12 | N10 | H121 | 120.0° | 120.0° |
| C13 | C12 | N10 | H122 | 120.9° | 120.0° |
| C13 | C12 | N10 | C09 | 105.0° | 180.0° |
| C13 | C12 | N10 | HN10 | 135.0° | 0.0° |
| C13 | C12 | H121 | H122 | 120.9° | 120.0° |
| C12 | C13 | C14 | H14 | 1.5° | 0.4° |
| C12 | C13 | C18 | H18 | 2.0° | 0.0° |
| N04 | C05 | C01 | H05 | 180.0° | 179.6° |
| C05 | N04 | N03 | C09 | 179.9° | 179.7° |
| C05 | N04 | N03 | C02 | 0.1° | 0.2° |
| N04 | C05 | C01 | C02 | 0.0° | 0.4° |
| N04 | C05 | C01 | BR24 | 179.7° | 179.9° |
| N04 | N03 | C09 | N10 | 0.6° | 0.0° |
| N03 | N04 | C05 | C01 | 0.1° | 0.4° |
| N04 | N03 | C09 | C02 | 179.9° | 180.0° |
| N04 | N03 | C09 | C08 | 179.8° | 180.0° |
| N04 | N03 | C02 | C01 | 0.1° | 0.0° |
| N04 | N03 | C02 | C06 | 179.9° | 180.0° |
| N03 | N04 | C05 | H05 | 179.9° | 180.0° |
| C12 | N10 | C09 | HN10 | 120.0° | 180.0° |
| C12 | N10 | C09 | N03 | 163.7° | 180.0° |
| C12 | N10 | C09 | C08 | 15.7° | 0.1° |
| N10 | C12 | H121 | H122 | 120.9° | 120.0° |
| N10 | C09 | N03 | C08 | 179.5° | 179.9° |
| N10 | C09 | N03 | C02 | 179.4° | 180.0° |
| N10 | C09 | C08 | C07 | 179.3° | 180.0° |
| N10 | C09 | C08 | H08 | 0.7° | 0.1° |
| C09 | N10 | C12 | H121 | 15.0° | 60.0° |
| C09 | N10 | C12 | H122 | 134.1° | 59.9° |
| C05 | C01 | C02 | N03 | 0.1° | 0.2° |
| C05 | C01 | C02 | BR24 | 179.7° | 179.7° |
| C05 | C01 | C02 | C06 | 179.8° | 179.8° |
| C09 | N03 | C02 | C01 | 179.9° | 180.0° |
| C09 | N03 | C02 | C06 | 0.2° | 0.1° |
| N03 | C09 | C08 | C07 | 0.2° | 0.1° |
| N03 | C09 | C08 | H08 | 179.9° | 180.0° |
| N03 | C09 | N10 | HN10 | 43.7° | 0.0° |
| C02 | N03 | C09 | C08 | 0.1° | 0.1° |
| N03 | C02 | C01 | C06 | 179.7° | 180.0° |
| N03 | C02 | C01 | BR24 | 179.7° | 180.0° |
| N03 | C02 | C06 | C07 | 0.3° | 0.0° |
| N03 | C02 | C06 | H06 | 179.7° | 180.0° |
| C09 | C08 | C07 | H08 | 180.0° | 179.9° |
| C09 | C08 | C07 | C06 | 0.0° | 0.1° |
| C09 | C08 | C07 | C11 | 179.9° | 180.0° |
| C08 | C09 | N10 | HN10 | 135.7° | 179.9° |
| C01 | C02 | C06 | C07 | 180.0° | 180.0° |
| C02 | C01 | C05 | H05 | 180.0° | 180.0° |
| C01 | C02 | C06 | H06 | 0.0° | 0.0° |
| BR24 | C01 | C02 | C06 | 0.5° | 0.1° |
| BR24 | C01 | C05 | H05 | 0.4° | 0.2° |
| C02 | C06 | C07 | C08 | 0.2° | 0.0° |
| C02 | C06 | C07 | H06 | 180.0° | 180.0° |
| C02 | C06 | C07 | C11 | 179.7° | 180.0° |
| C08 | C07 | C06 | C11 | 179.9° | 180.0° |
| C08 | C07 | C11 | C23 | 68.1° | 64.7° |
| C08 | C07 | C11 | C19 | 112.6° | 115.0° |
| C08 | C07 | C06 | H06 | 179.8° | 180.0° |
| C06 | C07 | C11 | C23 | 111.8° | 115.3° |
| C06 | C07 | C11 | C19 | 67.5° | 65.0° |
| C06 | C07 | C08 | H08 | 180.0° | 180.0° |
| C07 | C11 | C23 | C19 | 179.3° | 179.7° |
| C07 | C11 | C23 | C22 | 179.7° | 179.7° |
| C07 | C11 | C19 | C20 | 179.5° | 180.0° |
| C11 | C07 | C06 | H06 | 0.3° | 0.0° |
| C11 | C07 | C08 | H08 | 0.1° | 0.1° |
| C07 | C11 | C19 | H19 | 0.5° | 0.1° |
| C07 | C11 | C23 | H23 | 0.3° | 0.0° |
| C11 | C23 | C22 | H23 | 180.0° | 179.7° |
| C11 | C23 | C22 | C21 | 0.4° | 0.6° |
| C23 | C11 | C19 | C20 | 0.2° | 0.3° |
| C23 | C11 | C19 | H19 | 179.8° | 179.8° |
| C11 | C23 | C22 | H22 | 179.6° | 179.7° |
| C22 | C23 | C11 | C19 | 0.5° | 0.6° |
| C23 | C22 | C21 | H22 | 180.0° | 179.7° |
| C23 | C22 | C21 | C20 | 0.1° | 0.3° |
| C23 | C22 | C21 | H21 | 179.9° | 179.7° |
| C11 | C19 | C20 | H19 | 180.0° | 179.9° |
| C11 | C19 | C20 | C21 | 0.1° | 0.0° |
| C11 | C19 | C20 | H20 | 180.0° | 180.0° |
| C19 | C11 | C23 | H23 | 179.5° | 179.7° |
| C22 | C21 | C20 | C19 | 0.1° | 0.0° |
| C22 | C21 | C20 | H21 | 180.0° | 180.0° |
| C22 | C21 | C20 | H20 | 179.9° | 180.0° |
| C21 | C22 | C23 | H23 | 179.6° | 179.7° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | H21 | 179.9° | 180.0° |
| C21 | C20 | C19 | H19 | 179.9° | 179.9° |
| C20 | C21 | C22 | H22 | 179.9° | 180.0° |
| HN10 | N10 | C12 | H121 | 105.0° | 120.0° |
| HN10 | N10 | C12 | H122 | 14.1° | 120.1° |
| H19 | C19 | C20 | H20 | 0.0° | 0.1° |
| H20 | C20 | C21 | H21 | 0.1° | 0.0° |
| H21 | C21 | C22 | H22 | 0.1° | 0.0° |
| H22 | C22 | C23 | H23 | 0.4° | 0.0° |
