SCJ
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C17 | C16 | doub | 1.38Å | 1.39Å | Aromatic |
| C17 | C18 | sing | 1.39Å | 1.39Å | Aromatic |
| C16 | N15 | sing | 1.32Å | 1.34Å | Aromatic |
| C18 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
| N15 | C14 | doub | 1.32Å | 1.34Å | Aromatic |
| C13 | C14 | sing | 1.38Å | 1.40Å | Aromatic |
| C13 | C12 | sing | 1.51Å | 1.51Å | |
| N04 | C05 | doub | 1.31Å | 1.33Å | Aromatic |
| N04 | N03 | sing | 1.40Å | 1.39Å | Aromatic |
| N10 | C12 | sing | 1.47Å | 1.48Å | |
| N10 | C09 | sing | 1.38Å | 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 | 1.39Å | Aromatic |
| C01 | C02 | doub | 1.39Å | 1.37Å | Aromatic |
| C01 | BR24 | sing | 1.89Å | 1.85Å | |
| C02 | N06 | sing | 1.34Å | 1.38Å | Aromatic |
| C08 | C07 | sing | 1.41Å | 1.43Å | Aromatic |
| N06 | C07 | doub | 1.32Å | 1.32Å | Aromatic |
| C07 | C11 | sing | 1.48Å | 1.47Å | Aromatic |
| C23 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
| C23 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
| C11 | C19 | sing | 1.39Å | 1.40Å | Aromatic |
| C22 | C21 | doub | 1.38Å | 1.40Å | Aromatic |
| C19 | C20 | doub | 1.38Å | 1.41Å | Aromatic |
| C21 | C20 | 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 |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C16 | C17 | C18 | 118.7° | 119.2° |
| C17 | C16 | N15 | 123.4° | 120.7° |
| C17 | C16 | H16 | 118.3° | 119.6° |
| C16 | C17 | H17 | 120.6° | 120.4° |
| C17 | C18 | C13 | 119.2° | 118.4° |
| C18 | C17 | H17 | 120.7° | 120.4° |
| C17 | C18 | H18 | 120.4° | 120.8° |
| C16 | N15 | C14 | 117.0° | 121.7° |
| N15 | C16 | H16 | 118.3° | 119.7° |
| C18 | C13 | C14 | 117.1° | 119.1° |
| C18 | C13 | C12 | 120.6° | 120.5° |
| C13 | C18 | H18 | 120.4° | 120.7° |
| N15 | C14 | C13 | 124.5° | 120.8° |
| N15 | C14 | H14 | 117.8° | 119.6° |
| C14 | C13 | C12 | 122.3° | 120.4° |
| C13 | C14 | H14 | 117.8° | 119.6° |
| C13 | C12 | N10 | 108.9° | 109.5° |
| C13 | C12 | H121 | 109.7° | 109.5° |
| C13 | C12 | H122 | 109.8° | 109.5° |
| C05 | N04 | N03 | 105.1° | 108.9° |
| N04 | C05 | C01 | 110.8° | 109.0° |
| N04 | C05 | H05 | 124.6° | 125.5° |
| N04 | N03 | C09 | 128.8° | 132.5° |
| N04 | N03 | C02 | 111.3° | 107.7° |
| C12 | N10 | C09 | 119.6° | 120.0° |
| C12 | N10 | HN10 | 106.2° | 120.0° |
| N10 | C12 | H121 | 109.7° | 109.4° |
| N10 | C12 | H122 | 109.8° | 109.4° |
| N10 | C09 | N03 | 117.4° | 120.4° |
| N10 | C09 | C08 | 126.9° | 120.4° |
| C09 | N10 | HN10 | 106.2° | 120.0° |
| C05 | C01 | C02 | 106.8° | 107.6° |
| C05 | C01 | BR24 | 126.8° | 126.2° |
| C01 | C05 | H05 | 124.6° | 125.5° |
| C09 | N03 | C02 | 120.0° | 119.9° |
| N03 | C09 | C08 | 115.6° | 119.1° |
| N03 | C02 | C01 | 106.0° | 106.9° |
| N03 | C02 | N06 | 125.3° | 120.7° |
| C09 | C08 | C07 | 122.0° | 119.2° |
| C09 | C08 | H08 | 119.0° | 120.4° |
| C02 | C01 | BR24 | 126.4° | 126.2° |
| C01 | C02 | N06 | 128.7° | 132.4° |
| C02 | N06 | C07 | 116.1° | 120.9° |
| C08 | C07 | N06 | 120.9° | 120.1° |
| C08 | C07 | C11 | 121.5° | 119.9° |
| C07 | C08 | H08 | 119.0° | 120.3° |
| N06 | C07 | C11 | 117.6° | 119.9° |
| C07 | C11 | C23 | 121.7° | 120.1° |
| C07 | C11 | C19 | 120.2° | 120.1° |
| C11 | C23 | C22 | 121.0° | 119.8° |
| C23 | C11 | C19 | 118.1° | 119.7° |
| C11 | C23 | H23 | 119.5° | 120.1° |
| C23 | C22 | C21 | 120.2° | 120.2° |
| C23 | C22 | H22 | 119.9° | 119.9° |
| C22 | C23 | H23 | 119.5° | 120.0° |
| C11 | C19 | C20 | 121.1° | 119.9° |
| C11 | C19 | H19 | 119.5° | 120.0° |
| C22 | C21 | C20 | 119.6° | 120.2° |
| C22 | C21 | H21 | 120.2° | 119.9° |
| C21 | C22 | H22 | 119.9° | 119.9° |
| C19 | C20 | C21 | 120.1° | 120.2° |
| C20 | C19 | H19 | 119.4° | 120.1° |
| C19 | C20 | H20 | 120.0° | 119.9° |
| C21 | C20 | H20 | 119.9° | 119.9° |
| C20 | C21 | H21 | 120.2° | 119.9° |
| H121 | C12 | H122 | 109.0° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C16 | C17 | C18 | H17 | 180.0° | 179.8° |
| C17 | C16 | N15 | H16 | 180.0° | 179.9° |
| C16 | C17 | C18 | C13 | 1.2° | 0.5° |
| C17 | C16 | N15 | C14 | 0.7° | 0.1° |
| C16 | C17 | C18 | H18 | 178.8° | 180.0° |
| C18 | C17 | C16 | N15 | 1.4° | 0.2° |
| C17 | C18 | C13 | H18 | 180.0° | 179.5° |
| C17 | C18 | C13 | C14 | 0.4° | 0.5° |
| C17 | C18 | C13 | C12 | 179.4° | 179.8° |
| C18 | C17 | C16 | H16 | 178.6° | 179.7° |
| C16 | N15 | C14 | C13 | 0.3° | 0.0° |
| C16 | N15 | C14 | H14 | 179.7° | 180.0° |
| N15 | C16 | C17 | H17 | 178.6° | 180.0° |
| C18 | C13 | C14 | N15 | 0.4° | 0.3° |
| C18 | C13 | C14 | C12 | 179.7° | 179.7° |
| C18 | C13 | C12 | N10 | 52.1° | 90.3° |
| C18 | C13 | C12 | H121 | 172.1° | 149.8° |
| C18 | C13 | C12 | H122 | 68.2° | 29.7° |
| C18 | C13 | C14 | H14 | 179.6° | 179.7° |
| C13 | C18 | C17 | H17 | 178.8° | 179.7° |
| N15 | C14 | C13 | H14 | 180.0° | 180.0° |
| N15 | C14 | C13 | C12 | 179.9° | 180.0° |
| C14 | N15 | C16 | H16 | 179.3° | 180.0° |
| C14 | C13 | C12 | N10 | 128.2° | 90.0° |
| C14 | C13 | C12 | H121 | 8.2° | 29.9° |
| C14 | C13 | C12 | H122 | 111.6° | 150.0° |
| C14 | C13 | C18 | H18 | 179.7° | 180.0° |
| C13 | C12 | N10 | H121 | 120.0° | 120.0° |
| C13 | C12 | N10 | H122 | 120.3° | 120.0° |
| C13 | C12 | N10 | C09 | 113.9° | 180.0° |
| C13 | C12 | N10 | HN10 | 126.1° | 0.0° |
| C13 | C12 | H121 | H122 | 120.3° | 120.1° |
| C12 | C13 | C14 | H14 | 0.1° | 0.0° |
| C12 | C13 | C18 | H18 | 0.6° | 0.3° |
| N04 | C05 | C01 | H05 | 180.0° | 179.6° |
| C05 | N04 | N03 | C09 | 178.6° | 179.7° |
| C05 | N04 | N03 | C02 | 0.8° | 0.3° |
| N04 | C05 | C01 | C02 | 2.0° | 0.4° |
| N04 | C05 | C01 | BR24 | 179.6° | 179.9° |
| N04 | N03 | C09 | N10 | 0.4° | 0.1° |
| N03 | N04 | C05 | C01 | 1.7° | 0.4° |
| N04 | N03 | C09 | C02 | 179.4° | 180.0° |
| N04 | N03 | C09 | C08 | 179.0° | 179.9° |
| N04 | N03 | C02 | C01 | 0.4° | 0.0° |
| N04 | N03 | C02 | N06 | 179.9° | 179.9° |
| N03 | N04 | C05 | H05 | 178.3° | 180.0° |
| C12 | N10 | C09 | HN10 | 120.0° | 180.0° |
| C12 | N10 | C09 | N03 | 162.9° | 180.0° |
| C12 | N10 | C09 | C08 | 18.6° | 0.0° |
| N10 | C12 | H121 | H122 | 120.2° | 120.0° |
| N10 | C09 | N03 | C08 | 178.6° | 180.0° |
| N10 | C09 | N03 | C02 | 179.8° | 180.0° |
| N10 | C09 | C08 | C07 | 179.9° | 179.9° |
| N10 | C09 | C08 | H08 | 0.1° | 0.0° |
| C09 | N10 | C12 | H121 | 6.1° | 60.0° |
| C09 | N10 | C12 | H122 | 125.9° | 60.0° |
| C05 | C01 | C02 | N03 | 1.4° | 0.3° |
| C05 | C01 | C02 | BR24 | 177.6° | 179.7° |
| C05 | C01 | C02 | N06 | 179.1° | 179.8° |
| C09 | N03 | C02 | C01 | 179.8° | 180.0° |
| C09 | N03 | C02 | N06 | 0.6° | 0.0° |
| N03 | C09 | C08 | C07 | 1.6° | 0.0° |
| N03 | C09 | C08 | H08 | 178.4° | 180.0° |
| N03 | C09 | N10 | HN10 | 42.9° | 0.0° |
| C02 | N03 | C09 | C08 | 1.6° | 0.0° |
| N03 | C02 | C01 | N06 | 179.5° | 179.9° |
| N03 | C02 | C01 | BR24 | 179.0° | 179.9° |
| N03 | C02 | N06 | C07 | 0.5° | 0.1° |
| C09 | C08 | C07 | H08 | 180.0° | 180.0° |
| C09 | C08 | C07 | N06 | 0.6° | 0.1° |
| C09 | C08 | C07 | C11 | 178.6° | 180.0° |
| C08 | C09 | N10 | HN10 | 138.6° | 180.0° |
| C01 | C02 | N06 | C07 | 179.0° | 180.0° |
| C02 | C01 | C05 | H05 | 178.0° | 180.0° |
| BR24 | C01 | C02 | N06 | 1.5° | 0.1° |
| BR24 | C01 | C05 | H05 | 0.4° | 0.3° |
| C02 | N06 | C07 | C08 | 0.4° | 0.1° |
| C02 | N06 | C07 | C11 | 179.7° | 180.0° |
| C08 | C07 | N06 | C11 | 179.3° | 180.0° |
| C08 | C07 | C11 | C23 | 40.6° | 0.3° |
| C08 | C07 | C11 | C19 | 137.4° | 180.0° |
| N06 | C07 | C11 | C23 | 140.2° | 179.8° |
| N06 | C07 | C11 | C19 | 41.8° | 0.0° |
| N06 | C07 | C08 | H08 | 179.4° | 180.0° |
| C07 | C11 | C23 | C19 | 178.0° | 179.8° |
| C07 | C11 | C23 | C22 | 179.0° | 179.8° |
| C07 | C11 | C19 | C20 | 179.7° | 180.0° |
| C11 | C07 | C08 | H08 | 1.4° | 0.0° |
| C07 | C11 | C19 | H19 | 0.3° | 0.0° |
| C07 | C11 | C23 | H23 | 1.0° | 0.0° |
| C11 | C23 | C22 | H23 | 180.0° | 179.8° |
| C11 | C23 | C22 | C21 | 0.3° | 0.5° |
| C23 | C11 | C19 | C20 | 1.6° | 0.2° |
| C23 | C11 | C19 | H19 | 178.4° | 179.8° |
| C11 | C23 | C22 | H22 | 179.7° | 179.8° |
| C22 | C23 | C11 | C19 | 1.0° | 0.5° |
| C23 | C22 | C21 | H22 | 180.0° | 179.7° |
| C23 | C22 | C21 | C20 | 1.0° | 0.2° |
| C23 | C22 | C21 | H21 | 179.0° | 179.7° |
| C11 | C19 | C20 | H19 | 180.0° | 180.0° |
| C11 | C19 | C20 | C21 | 0.9° | 0.0° |
| C11 | C19 | C20 | H20 | 179.0° | 180.0° |
| C19 | C11 | C23 | H23 | 179.0° | 179.8° |
| C22 | C21 | C20 | C19 | 0.4° | 0.0° |
| C22 | C21 | C20 | H21 | 180.0° | 180.0° |
| C22 | C21 | C20 | H20 | 179.6° | 180.0° |
| C21 | C22 | C23 | H23 | 179.7° | 179.8° |
| C19 | C20 | C21 | H20 | 180.0° | 180.0° |
| C19 | C20 | C21 | H21 | 179.6° | 180.0° |
| C21 | C20 | C19 | H19 | 179.0° | 180.0° |
| C20 | C21 | C22 | H22 | 179.0° | 180.0° |
| HN10 | N10 | C12 | H121 | 113.9° | 119.9° |
| HN10 | N10 | C12 | H122 | 5.8° | 120.0° |
| H16 | C16 | C17 | H17 | 1.4° | 0.1° |
| H17 | C17 | C18 | H18 | 1.2° | 0.2° |
| H19 | C19 | C20 | H20 | 1.0° | 0.0° |
| H20 | C20 | C21 | H21 | 0.4° | 0.0° |
| H21 | C21 | C22 | H22 | 1.0° | 0.0° |
| H22 | C22 | C23 | H23 | 0.3° | 0.0° |
