SCF
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C17 | N16 | doub | 1.32Å | 1.35Å | Aromatic |
C17 | C18 | sing | 1.38Å | 1.41Å | Aromatic |
N16 | C15 | sing | 1.32Å | 1.35Å | Aromatic |
C18 | C13 | doub | 1.39Å | 1.39Å | Aromatic |
C15 | C14 | doub | 1.38Å | 1.41Å | Aromatic |
C13 | C14 | sing | 1.39Å | 1.39Å | Aromatic |
C13 | C12 | sing | 1.51Å | 1.48Å | |
N10 | C12 | sing | 1.46Å | 1.45Å | |
N10 | C09 | sing | 1.38Å | 1.35Å | |
N04 | C05 | doub | 1.31Å | 1.35Å | Aromatic |
N04 | N03 | sing | 1.40Å | 1.35Å | Aromatic |
C05 | C01 | sing | 1.39Å | 1.42Å | Aromatic |
N03 | C09 | sing | 1.37Å | 1.35Å | Aromatic |
N03 | C02 | sing | 1.37Å | 1.40Å | Aromatic |
C09 | C08 | doub | 1.37Å | 1.37Å | Aromatic |
C01 | C02 | doub | 1.39Å | 1.40Å | Aromatic |
C08 | C07 | sing | 1.41Å | 1.42Å | Aromatic |
C02 | N06 | sing | 1.34Å | 1.34Å | Aromatic |
C07 | N06 | doub | 1.32Å | 1.32Å | Aromatic |
C07 | C11 | sing | 1.48Å | 1.47Å | Aromatic |
C19 | C11 | doub | 1.39Å | 1.41Å | Aromatic |
C19 | C20 | sing | 1.38Å | 1.40Å | Aromatic |
C11 | C23 | sing | 1.40Å | 1.42Å | Aromatic |
C20 | C21 | doub | 1.38Å | 1.39Å | Aromatic |
C23 | F24 | sing | 1.35Å | 1.40Å | |
C23 | C22 | doub | 1.38Å | 1.42Å | Aromatic |
C21 | C22 | sing | 1.38Å | 1.40Å | Aromatic |
C01 | H01 | sing | 1.08Å | 1.08Å | |
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 | |
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 |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
N16 | C17 | C18 | 123.1° | 120.7° |
C17 | N16 | C15 | 117.4° | 121.8° |
N16 | C17 | H17 | 118.4° | 119.6° |
C17 | C18 | C13 | 118.7° | 119.2° |
C18 | C17 | H17 | 118.5° | 119.7° |
C17 | C18 | H18 | 120.7° | 120.4° |
N16 | C15 | C14 | 123.1° | 120.8° |
N16 | C15 | H15 | 118.4° | 119.6° |
C18 | C13 | C14 | 119.4° | 118.4° |
C18 | C13 | C12 | 120.4° | 120.8° |
C13 | C18 | H18 | 120.7° | 120.4° |
C15 | C14 | C13 | 118.2° | 119.2° |
C15 | C14 | H14 | 120.9° | 120.5° |
C14 | C15 | H15 | 118.5° | 119.6° |
C14 | C13 | C12 | 120.1° | 120.8° |
C13 | C14 | H14 | 120.9° | 120.4° |
C13 | C12 | N10 | 111.1° | 109.5° |
C13 | C12 | H121 | 109.0° | 109.5° |
C13 | C12 | H122 | 108.6° | 109.5° |
C12 | N10 | C09 | 119.8° | 120.0° |
C12 | N10 | HN10 | 106.2° | 120.0° |
N10 | C12 | H121 | 108.9° | 109.5° |
N10 | C12 | H122 | 108.6° | 109.5° |
N10 | C09 | N03 | 116.6° | 120.5° |
N10 | C09 | C08 | 125.7° | 120.5° |
C09 | N10 | HN10 | 106.1° | 119.9° |
C05 | N04 | N03 | 105.2° | 108.9° |
N04 | C05 | C01 | 111.8° | 109.0° |
N04 | C05 | H05 | 124.1° | 125.6° |
N04 | N03 | C09 | 126.2° | 132.4° |
N04 | N03 | C02 | 112.3° | 107.7° |
C05 | C01 | C02 | 104.9° | 107.6° |
C05 | C01 | H01 | 127.6° | 126.2° |
C01 | C05 | H05 | 124.1° | 125.5° |
C09 | N03 | C02 | 120.9° | 119.9° |
N03 | C09 | C08 | 117.6° | 119.0° |
N03 | C02 | C01 | 105.7° | 106.9° |
N03 | C02 | N06 | 122.6° | 120.7° |
C09 | C08 | C07 | 118.5° | 119.3° |
C09 | C08 | H08 | 120.8° | 120.3° |
C01 | C02 | N06 | 131.7° | 132.4° |
C02 | C01 | H01 | 127.6° | 126.2° |
C08 | C07 | N06 | 124.3° | 120.2° |
C08 | C07 | C11 | 117.8° | 119.9° |
C07 | C08 | H08 | 120.7° | 120.4° |
C02 | N06 | C07 | 115.7° | 120.9° |
N06 | C07 | C11 | 117.8° | 119.9° |
C07 | C11 | C19 | 120.4° | 120.2° |
C07 | C11 | C23 | 120.8° | 120.1° |
C11 | C19 | C20 | 121.6° | 119.8° |
C19 | C11 | C23 | 118.8° | 119.7° |
C11 | C19 | H19 | 119.2° | 120.0° |
C19 | C20 | C21 | 119.1° | 120.2° |
C20 | C19 | H19 | 119.2° | 120.1° |
C19 | C20 | H20 | 120.4° | 119.8° |
C11 | C23 | F24 | 122.4° | 120.1° |
C11 | C23 | C22 | 119.1° | 119.8° |
C20 | C21 | C22 | 120.9° | 120.3° |
C21 | C20 | H20 | 120.5° | 119.9° |
C20 | C21 | H21 | 119.5° | 119.9° |
F24 | C23 | C22 | 118.4° | 120.1° |
C23 | C22 | C21 | 120.4° | 120.1° |
C23 | C22 | H22 | 119.8° | 119.9° |
C22 | C21 | H21 | 119.5° | 119.8° |
C21 | C22 | H22 | 119.8° | 120.0° |
H121 | C12 | H122 | 110.7° | 109.4° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
N16 | C17 | C18 | H17 | 180.0° | 179.8° |
N16 | C17 | C18 | C13 | 3.2° | 0.5° |
C17 | N16 | C15 | C14 | 1.4° | 0.0° |
C17 | N16 | C15 | H15 | 178.6° | 180.0° |
N16 | C17 | C18 | H18 | 176.8° | 180.0° |
C18 | C17 | N16 | C15 | 2.2° | 0.3° |
C17 | C18 | C13 | H18 | 180.0° | 179.5° |
C17 | C18 | C13 | C14 | 3.3° | 0.5° |
C17 | C18 | C13 | C12 | 179.1° | 179.7° |
N16 | C15 | C14 | H15 | 180.0° | 180.0° |
N16 | C15 | C14 | C13 | 1.7° | 0.0° |
N16 | C15 | C14 | H14 | 178.3° | 179.9° |
C15 | N16 | C17 | H17 | 177.8° | 179.9° |
C18 | C13 | C14 | C15 | 2.6° | 0.3° |
C18 | C13 | C14 | C12 | 177.6° | 179.8° |
C18 | C13 | C12 | N10 | 60.4° | 90.2° |
C18 | C13 | C12 | H121 | 179.5° | 149.7° |
C18 | C13 | C12 | H122 | 58.9° | 29.8° |
C18 | C13 | C14 | H14 | 177.4° | 179.8° |
C13 | C18 | C17 | H17 | 176.8° | 179.7° |
C15 | C14 | C13 | H14 | 180.0° | 179.9° |
C15 | C14 | C13 | C12 | 179.8° | 180.0° |
C14 | C13 | C12 | N10 | 117.1° | 90.0° |
C14 | C13 | C12 | H121 | 2.9° | 30.0° |
C14 | C13 | C12 | H122 | 123.5° | 150.0° |
C13 | C14 | C15 | H15 | 178.3° | 180.0° |
C14 | C13 | C18 | H18 | 176.7° | 180.0° |
C13 | C12 | N10 | H121 | 120.0° | 120.0° |
C13 | C12 | N10 | H122 | 119.3° | 120.0° |
C13 | C12 | N10 | C09 | 106.7° | 180.0° |
C13 | C12 | N10 | HN10 | 133.3° | 0.0° |
C13 | C12 | H121 | H122 | 119.4° | 120.0° |
C12 | C13 | C14 | H14 | 0.2° | 0.1° |
C12 | C13 | C18 | H18 | 0.9° | 0.3° |
C12 | N10 | C09 | HN10 | 120.0° | 180.0° |
C12 | N10 | C09 | N03 | 153.4° | 180.0° |
C12 | N10 | C09 | C08 | 24.4° | 0.0° |
N10 | C12 | H121 | H122 | 119.3° | 120.0° |
N10 | C09 | N03 | N04 | 1.3° | 0.1° |
N10 | C09 | N03 | C08 | 178.0° | 180.0° |
N10 | C09 | N03 | C02 | 172.5° | 180.0° |
N10 | C09 | C08 | C07 | 176.8° | 179.9° |
N10 | C09 | C08 | H08 | 3.2° | 0.0° |
C09 | N10 | C12 | H121 | 13.3° | 59.9° |
C09 | N10 | C12 | H122 | 133.9° | 60.0° |
N04 | C05 | C01 | H05 | 180.0° | 179.6° |
C05 | N04 | N03 | C09 | 173.1° | 179.8° |
C05 | N04 | N03 | C02 | 1.2° | 0.3° |
N04 | C05 | C01 | C02 | 2.3° | 0.4° |
N04 | C05 | C01 | H01 | 177.8° | 179.8° |
N03 | N04 | C05 | C01 | 0.7° | 0.4° |
N04 | N03 | C09 | C02 | 171.2° | 179.9° |
N04 | N03 | C09 | C08 | 176.7° | 179.9° |
N04 | N03 | C02 | C01 | 2.6° | 0.0° |
N04 | N03 | C02 | N06 | 179.5° | 180.0° |
N03 | N04 | C05 | H05 | 179.3° | 180.0° |
C05 | C01 | C02 | N03 | 2.8° | 0.2° |
C05 | C01 | C02 | H01 | 180.0° | 179.7° |
C05 | C01 | C02 | N06 | 179.6° | 179.8° |
C09 | N03 | C02 | C01 | 175.0° | 180.0° |
N03 | C09 | C08 | C07 | 1.0° | 0.0° |
C09 | N03 | C02 | N06 | 7.1° | 0.0° |
N03 | C09 | C08 | H08 | 179.0° | 180.0° |
N03 | C09 | N10 | HN10 | 33.4° | 0.0° |
C02 | N03 | C09 | C08 | 5.5° | 0.0° |
N03 | C02 | C01 | N06 | 177.6° | 180.0° |
N03 | C02 | N06 | C07 | 3.6° | 0.1° |
N03 | C02 | C01 | H01 | 177.2° | 180.0° |
C09 | C08 | C07 | H08 | 180.0° | 180.0° |
C09 | C08 | C07 | N06 | 2.4° | 0.0° |
C09 | C08 | C07 | C11 | 178.7° | 180.0° |
C08 | C09 | N10 | HN10 | 144.4° | 180.0° |
C01 | C02 | N06 | C07 | 179.1° | 180.0° |
C02 | C01 | C05 | H05 | 177.8° | 180.0° |
C08 | C07 | N06 | C02 | 1.1° | 0.0° |
C08 | C07 | N06 | C11 | 176.3° | 180.0° |
C08 | C07 | C11 | C19 | 52.8° | 0.3° |
C08 | C07 | C11 | C23 | 128.0° | 180.0° |
C02 | N06 | C07 | C11 | 177.4° | 180.0° |
N06 | C02 | C01 | H01 | 0.4° | 0.0° |
N06 | C07 | C11 | C19 | 130.7° | 179.7° |
N06 | C07 | C11 | C23 | 48.6° | 0.0° |
N06 | C07 | C08 | H08 | 177.6° | 180.0° |
C07 | C11 | C19 | C23 | 179.3° | 179.7° |
C07 | C11 | C19 | C20 | 178.6° | 180.0° |
C07 | C11 | C23 | F24 | 1.8° | 0.0° |
C07 | C11 | C23 | C22 | 180.0° | 179.8° |
C11 | C07 | C08 | H08 | 1.3° | 0.0° |
C07 | C11 | C19 | H19 | 1.4° | 0.1° |
C11 | C19 | C20 | H19 | 180.0° | 180.0° |
C11 | C19 | C20 | C21 | 0.5° | 0.0° |
C19 | C11 | C23 | F24 | 178.9° | 179.7° |
C19 | C11 | C23 | C22 | 0.7° | 0.6° |
C11 | C19 | C20 | H20 | 179.5° | 180.0° |
C20 | C19 | C11 | C23 | 0.7° | 0.3° |
C19 | C20 | C21 | H20 | 180.0° | 180.0° |
C19 | C20 | C21 | C22 | 1.2° | 0.0° |
C19 | C20 | C21 | H21 | 178.8° | 179.9° |
C11 | C23 | F24 | C22 | 178.2° | 179.7° |
C11 | C23 | C22 | C21 | 2.4° | 0.6° |
C23 | C11 | C19 | H19 | 179.3° | 179.8° |
C11 | C23 | C22 | H22 | 177.6° | 179.8° |
C20 | C21 | C22 | C23 | 2.6° | 0.3° |
C20 | C21 | C22 | H21 | 180.0° | 179.9° |
C21 | C20 | C19 | H19 | 179.5° | 180.0° |
C20 | C21 | C22 | H22 | 177.4° | 180.0° |
F24 | C23 | C22 | C21 | 179.4° | 179.7° |
F24 | C23 | C22 | H22 | 0.6° | 0.0° |
C23 | C22 | C21 | H22 | 180.0° | 179.7° |
C23 | C22 | C21 | H21 | 177.4° | 179.8° |
C22 | C21 | C20 | H20 | 178.8° | 180.0° |
H01 | C01 | C05 | H05 | 2.2° | 0.2° |
HN10 | N10 | C12 | H121 | 106.7° | 120.0° |
HN10 | N10 | C12 | H122 | 13.9° | 120.0° |
H14 | C14 | C15 | H15 | 1.7° | 0.1° |
H17 | C17 | C18 | H18 | 3.3° | 0.2° |
H19 | C19 | C20 | H20 | 0.5° | 0.0° |
H20 | C20 | C21 | H21 | 1.2° | 0.0° |
H21 | C21 | C22 | H22 | 2.7° | 0.1° |