A1L1S
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | sing | 1.51Å | 1.52Å | |
C03 | C02 | doub | 1.39Å | 1.39Å | Aromatic |
C03 | C04 | sing | 1.37Å | 1.39Å | Aromatic |
C02 | N01 | sing | 1.31Å | 1.35Å | Aromatic |
C04 | C05 | doub | 1.41Å | 1.39Å | Aromatic |
N01 | C06 | doub | 1.34Å | 1.35Å | Aromatic |
C05 | C06 | sing | 1.42Å | 1.40Å | Aromatic |
C05 | C07 | sing | 1.41Å | 1.39Å | Aromatic |
C06 | N02 | sing | 1.34Å | 1.35Å | Aromatic |
C07 | C08 | doub | 1.36Å | 1.39Å | Aromatic |
N02 | C09 | doub | 1.32Å | 1.35Å | Aromatic |
C08 | C09 | sing | 1.40Å | 1.39Å | Aromatic |
C09 | N03 | sing | 1.39Å | 1.40Å | |
C24 | C23 | sing | 1.51Å | 1.52Å | |
N03 | C10 | sing | 1.35Å | 1.38Å | |
C23 | C22 | sing | 1.39Å | 1.39Å | Aromatic |
C23 | N07 | doub | 1.31Å | 1.35Å | Aromatic |
C22 | C21 | doub | 1.37Å | 1.39Å | Aromatic |
N07 | C20 | sing | 1.34Å | 1.35Å | Aromatic |
C10 | O01 | doub | 1.21Å | 1.21Å | |
C10 | C11 | sing | 1.51Å | 1.52Å | |
C21 | C19 | sing | 1.40Å | 1.39Å | Aromatic |
C20 | C19 | doub | 1.42Å | 1.40Å | Aromatic |
C20 | N06 | sing | 1.34Å | 1.35Å | Aromatic |
C11 | C12 | sing | 1.53Å | 1.54Å | |
C19 | C18 | sing | 1.41Å | 1.39Å | Aromatic |
N06 | C16 | doub | 1.32Å | 1.35Å | Aromatic |
C16 | N05 | sing | 1.39Å | 1.39Å | |
C16 | C17 | sing | 1.40Å | 1.39Å | Aromatic |
C12 | N04 | sing | 1.47Å | 1.53Å | |
C18 | C17 | doub | 1.36Å | 1.38Å | Aromatic |
N05 | C15 | sing | 1.35Å | 1.38Å | |
N04 | C13 | sing | 1.47Å | 1.53Å | |
C14 | C15 | sing | 1.51Å | 1.52Å | |
C14 | C13 | sing | 1.53Å | 1.54Å | |
C15 | O02 | doub | 1.21Å | 1.21Å | |
N05 | H15 | sing | 0.97Å | 1.00Å | |
C17 | H16 | sing | 1.08Å | 1.08Å | |
C18 | H17 | sing | 1.08Å | 1.08Å | |
C21 | H18 | sing | 1.08Å | 1.08Å | |
C22 | H19 | sing | 1.08Å | 1.08Å | |
C24 | H43 | sing | 1.09Å | 1.10Å | |
C24 | H41 | sing | 1.09Å | 1.10Å | |
C24 | H42 | sing | 1.09Å | 1.10Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C14 | H13 | sing | 1.09Å | 1.10Å | |
C13 | H12 | sing | 1.09Å | 1.10Å | |
C13 | H11 | sing | 1.09Å | 1.10Å | |
N04 | H20 | sing | 1.01Å | 1.00Å | |
C12 | H09 | sing | 1.09Å | 1.10Å | |
C12 | H10 | sing | 1.09Å | 1.10Å | |
C11 | H07 | sing | 1.09Å | 1.10Å | |
C11 | H08 | sing | 1.09Å | 1.10Å | |
N03 | H06 | sing | 0.97Å | 1.00Å | |
C08 | H05 | sing | 1.08Å | 1.08Å | |
C07 | H04 | sing | 1.08Å | 1.08Å | |
C04 | H03 | sing | 1.08Å | 1.08Å | |
C03 | H02 | sing | 1.08Å | 1.08Å | |
C01 | H31 | sing | 1.09Å | 1.10Å | |
C01 | H32 | sing | 1.09Å | 1.10Å | |
C01 | H33 | sing | 1.09Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C01 | C02 | C03 | 119.5° | 119.1° |
C01 | C02 | N01 | 117.9° | 119.1° |
C02 | C01 | H31 | 109.5° | 109.5° |
C02 | C01 | H32 | 109.5° | 109.5° |
C02 | C01 | H33 | 109.4° | 109.5° |
C02 | C03 | C04 | 118.4° | 119.9° |
C03 | C02 | N01 | 122.6° | 121.7° |
C02 | C03 | H02 | 120.8° | 120.0° |
C03 | C04 | C05 | 118.6° | 118.1° |
C03 | C04 | H03 | 120.7° | 121.0° |
C04 | C03 | H02 | 120.8° | 120.1° |
C02 | N01 | C06 | 120.0° | 121.5° |
C04 | C05 | C06 | 121.0° | 119.2° |
C04 | C05 | C07 | 118.6° | 121.4° |
C05 | C04 | H03 | 120.7° | 120.9° |
N01 | C06 | C05 | 119.4° | 119.5° |
N01 | C06 | N02 | 120.5° | 120.8° |
C06 | C05 | C07 | 120.4° | 119.3° |
C05 | C06 | N02 | 120.1° | 119.7° |
C05 | C07 | C08 | 118.5° | 118.3° |
C05 | C07 | H04 | 120.7° | 120.9° |
C06 | N02 | C09 | 119.8° | 121.3° |
C07 | C08 | C09 | 119.2° | 119.7° |
C07 | C08 | H05 | 120.4° | 120.1° |
C08 | C07 | H04 | 120.8° | 120.9° |
N02 | C09 | C08 | 121.9° | 121.7° |
N02 | C09 | N03 | 115.3° | 119.2° |
C08 | C09 | N03 | 122.7° | 119.1° |
C09 | C08 | H05 | 120.4° | 120.1° |
C09 | N03 | C10 | 130.9° | 120.0° |
C09 | N03 | H06 | 114.6° | 120.1° |
C24 | C23 | C22 | 119.5° | 119.1° |
C24 | C23 | N07 | 117.8° | 119.1° |
C23 | C24 | H43 | 109.5° | 109.5° |
C23 | C24 | H41 | 109.5° | 109.4° |
C23 | C24 | H42 | 109.5° | 109.5° |
N03 | C10 | O01 | 123.7° | 120.0° |
N03 | C10 | C11 | 119.7° | 120.0° |
C10 | N03 | H06 | 114.6° | 120.0° |
C22 | C23 | N07 | 122.7° | 121.8° |
C23 | C22 | C21 | 118.4° | 119.8° |
C23 | C22 | H19 | 120.8° | 120.1° |
C23 | N07 | C20 | 119.7° | 121.4° |
C22 | C21 | C19 | 118.0° | 118.2° |
C22 | C21 | H18 | 121.0° | 120.9° |
C21 | C22 | H19 | 120.8° | 120.1° |
N07 | C20 | C19 | 119.4° | 119.6° |
N07 | C20 | N06 | 120.8° | 120.7° |
O01 | C10 | C11 | 116.5° | 120.0° |
C10 | C11 | C12 | 110.7° | 109.5° |
C10 | C11 | H07 | 109.2° | 109.5° |
C10 | C11 | H08 | 109.1° | 109.5° |
C21 | C19 | C20 | 120.9° | 119.2° |
C21 | C19 | C18 | 118.7° | 121.4° |
C19 | C21 | H18 | 121.0° | 120.9° |
C19 | C20 | N06 | 119.8° | 119.7° |
C20 | C19 | C18 | 120.4° | 119.3° |
C20 | N06 | C16 | 119.5° | 121.3° |
C11 | C12 | N04 | 112.5° | 109.5° |
C11 | C12 | H09 | 108.7° | 109.5° |
C11 | C12 | H10 | 108.7° | 109.5° |
C12 | C11 | H07 | 109.2° | 109.5° |
C12 | C11 | H08 | 109.2° | 109.5° |
C19 | C18 | C17 | 118.5° | 118.3° |
C19 | C18 | H17 | 120.8° | 120.9° |
N06 | C16 | N05 | 115.0° | 119.2° |
N06 | C16 | C17 | 122.5° | 121.7° |
N05 | C16 | C17 | 122.3° | 119.1° |
C16 | N05 | C15 | 130.0° | 120.0° |
C16 | N05 | H15 | 115.0° | 120.0° |
C16 | C17 | C18 | 118.6° | 119.7° |
C16 | C17 | H16 | 120.7° | 120.1° |
C12 | N04 | C13 | 111.1° | 111.0° |
C12 | N04 | H20 | 109.0° | 111.0° |
N04 | C12 | H09 | 108.7° | 109.4° |
N04 | C12 | H10 | 108.7° | 109.5° |
C18 | C17 | H16 | 120.7° | 120.1° |
C17 | C18 | H17 | 120.8° | 120.8° |
N05 | C15 | C14 | 117.3° | 120.0° |
N05 | C15 | O02 | 124.0° | 120.0° |
C15 | N05 | H15 | 115.0° | 120.0° |
N04 | C13 | C14 | 112.6° | 109.4° |
N04 | C13 | H12 | 108.7° | 109.5° |
N04 | C13 | H11 | 108.6° | 109.5° |
C13 | N04 | H20 | 109.1° | 111.0° |
C15 | C14 | C13 | 110.4° | 109.5° |
C14 | C15 | O02 | 118.3° | 120.0° |
C15 | C14 | H14 | 109.2° | 109.5° |
C15 | C14 | H13 | 109.2° | 109.4° |
C13 | C14 | H14 | 109.2° | 109.5° |
C13 | C14 | H13 | 109.2° | 109.5° |
C14 | C13 | H12 | 108.7° | 109.4° |
C14 | C13 | H11 | 108.7° | 109.4° |
H43 | C24 | H41 | 109.4° | 109.5° |
H43 | C24 | H42 | 109.5° | 109.4° |
H41 | C24 | H42 | 109.5° | 109.4° |
H14 | C14 | H13 | 109.5° | 109.4° |
H12 | C13 | H11 | 109.5° | 109.5° |
H09 | C12 | H10 | 109.5° | 109.4° |
H07 | C11 | H08 | 109.5° | 109.5° |
H31 | C01 | H32 | 109.5° | 109.4° |
H31 | C01 | H33 | 109.4° | 109.5° |
H32 | C01 | H33 | 109.5° | 109.5° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C01 | C02 | C03 | N01 | 178.2° | 179.8° |
C01 | C02 | C03 | C04 | 177.7° | 180.0° |
C01 | C02 | N01 | C06 | 178.5° | 179.7° |
C01 | C02 | C03 | H02 | 2.3° | 0.3° |
C02 | C01 | H31 | H32 | 120.0° | 120.0° |
C02 | C01 | H31 | H33 | 120.0° | 120.0° |
C02 | C01 | H32 | H33 | 120.0° | 120.0° |
C02 | C03 | C04 | H02 | 180.0° | 179.7° |
C02 | C03 | C04 | C05 | 1.2° | 0.0° |
C03 | C02 | N01 | C06 | 0.3° | 0.5° |
C02 | C03 | C04 | H03 | 178.8° | 179.9° |
C03 | C02 | C01 | H31 | 178.3° | 90.0° |
C03 | C02 | C01 | H32 | 61.7° | 150.0° |
C03 | C02 | C01 | H33 | 58.3° | 30.0° |
C04 | C03 | C02 | N01 | 0.5° | 0.2° |
C03 | C04 | C05 | H03 | 180.0° | 179.9° |
C03 | C04 | C05 | C06 | 1.2° | 0.0° |
C03 | C04 | C05 | C07 | 177.9° | 179.7° |
C02 | N01 | C06 | C05 | 0.3° | 0.4° |
C02 | N01 | C06 | N02 | 179.3° | 179.7° |
N01 | C02 | C03 | H02 | 179.5° | 180.0° |
N01 | C02 | C01 | H31 | 0.0° | 89.7° |
N01 | C02 | C01 | H32 | 120.0° | 30.2° |
N01 | C02 | C01 | H33 | 120.0° | 150.2° |
C04 | C05 | C06 | N01 | 0.5° | 0.2° |
C04 | C05 | C06 | C07 | 179.1° | 179.8° |
C04 | C05 | C06 | N02 | 180.0° | 180.0° |
C04 | C05 | C07 | C08 | 178.5° | 179.7° |
C04 | C05 | C07 | H04 | 1.5° | 0.3° |
C05 | C04 | C03 | H02 | 178.8° | 179.7° |
N01 | C06 | C05 | N02 | 179.6° | 179.8° |
N01 | C06 | C05 | C07 | 178.6° | 180.0° |
N01 | C06 | N02 | C09 | 179.6° | 179.7° |
C06 | C05 | C07 | C08 | 2.4° | 0.0° |
C05 | C06 | N02 | C09 | 0.1° | 0.5° |
C06 | C05 | C07 | H04 | 177.6° | 180.0° |
C06 | C05 | C04 | H03 | 178.8° | 180.0° |
C07 | C05 | C06 | N02 | 1.0° | 0.2° |
C05 | C07 | C08 | H04 | 180.0° | 180.0° |
C05 | C07 | C08 | C09 | 2.7° | 0.0° |
C05 | C07 | C08 | H05 | 177.3° | 180.0° |
C07 | C05 | C04 | H03 | 2.1° | 0.2° |
C06 | N02 | C09 | C08 | 0.4° | 0.5° |
C06 | N02 | C09 | N03 | 176.0° | 179.8° |
C07 | C08 | C09 | N02 | 1.8° | 0.3° |
C07 | C08 | C09 | H05 | 180.0° | 180.0° |
C07 | C08 | C09 | N03 | 174.3° | 180.0° |
N02 | C09 | C08 | N03 | 176.1° | 179.7° |
N02 | C09 | N03 | C10 | 177.6° | 5.4° |
N02 | C09 | N03 | H06 | 2.3° | 174.6° |
N02 | C09 | C08 | H05 | 178.2° | 179.7° |
C08 | C09 | N03 | C10 | 1.3° | 174.9° |
C08 | C09 | N03 | H06 | 178.7° | 5.1° |
C09 | C08 | C07 | H04 | 177.3° | 180.0° |
C09 | N03 | C10 | H06 | 180.0° | 180.0° |
C09 | N03 | C10 | O01 | 8.3° | 5.1° |
C09 | N03 | C10 | C11 | 167.5° | 174.9° |
N03 | C09 | C08 | H05 | 5.7° | 0.1° |
C24 | C23 | C22 | N07 | 179.1° | 179.9° |
C24 | C23 | C22 | C21 | 179.5° | 180.0° |
C24 | C23 | N07 | C20 | 177.7° | 180.0° |
C24 | C23 | C22 | H19 | 0.5° | 0.0° |
C23 | C24 | H43 | H41 | 120.0° | 120.0° |
C23 | C24 | H43 | H42 | 120.0° | 120.1° |
C23 | C24 | H41 | H42 | 120.0° | 120.0° |
N03 | C10 | O01 | C11 | 176.0° | 180.0° |
N03 | C10 | C11 | C12 | 130.9° | 180.0° |
N03 | C10 | C11 | H07 | 10.7° | 60.0° |
N03 | C10 | C11 | H08 | 108.9° | 60.0° |
C23 | C22 | C21 | H19 | 180.0° | 179.9° |
C22 | C23 | N07 | C20 | 1.4° | 0.1° |
C23 | C22 | C21 | C19 | 7.8° | 0.0° |
C23 | C22 | C21 | H18 | 172.2° | 179.9° |
C22 | C23 | C24 | H43 | 179.2° | 90.0° |
C22 | C23 | C24 | H41 | 60.8° | 150.0° |
C22 | C23 | C24 | H42 | 59.1° | 30.0° |
N07 | C23 | C22 | C21 | 1.4° | 0.0° |
C23 | N07 | C20 | C19 | 2.4° | 0.0° |
C23 | N07 | C20 | N06 | 177.0° | 179.8° |
N07 | C23 | C22 | H19 | 178.6° | 179.9° |
N07 | C23 | C24 | H43 | 0.0° | 89.9° |
N07 | C23 | C24 | H41 | 120.0° | 30.1° |
N07 | C23 | C24 | H42 | 120.0° | 150.1° |
C22 | C21 | C19 | H18 | 180.0° | 179.9° |
C22 | C21 | C19 | C20 | 11.8° | 0.1° |
C22 | C21 | C19 | C18 | 168.9° | 180.0° |
N07 | C20 | C19 | C21 | 9.2° | 0.0° |
N07 | C20 | C19 | N06 | 179.4° | 179.8° |
N07 | C20 | C19 | C18 | 171.6° | 180.0° |
N07 | C20 | N06 | C16 | 178.3° | 179.7° |
O01 | C10 | C11 | C12 | 45.2° | 0.0° |
O01 | C10 | C11 | H07 | 165.4° | 120.0° |
O01 | C10 | C11 | H08 | 74.9° | 120.0° |
O01 | C10 | N03 | H06 | 171.7° | 174.9° |
C10 | C11 | C12 | H07 | 120.2° | 120.0° |
C10 | C11 | C12 | H08 | 120.2° | 120.0° |
C10 | C11 | C12 | N04 | 111.0° | 180.0° |
C10 | C11 | C12 | H09 | 128.5° | 60.0° |
C10 | C11 | C12 | H10 | 9.4° | 60.0° |
C10 | C11 | H07 | H08 | 119.4° | 120.0° |
C11 | C10 | N03 | H06 | 12.4° | 5.1° |
C21 | C19 | C20 | C18 | 179.2° | 180.0° |
C21 | C19 | C20 | N06 | 170.2° | 179.8° |
C21 | C19 | C18 | C17 | 168.8° | 180.0° |
C21 | C19 | C18 | H17 | 11.3° | 0.0° |
C19 | C21 | C22 | H19 | 172.2° | 180.0° |
C19 | C20 | N06 | C16 | 2.2° | 0.5° |
C20 | C19 | C18 | C17 | 10.5° | 0.1° |
C20 | C19 | C18 | H17 | 169.5° | 180.0° |
C20 | C19 | C21 | H18 | 168.1° | 180.0° |
N06 | C20 | C19 | C18 | 9.0° | 0.2° |
C20 | N06 | C16 | N05 | 172.7° | 179.8° |
C20 | N06 | C16 | C17 | 2.9° | 0.5° |
C11 | C12 | N04 | H09 | 120.5° | 120.0° |
C11 | C12 | N04 | H10 | 120.5° | 120.1° |
C11 | C12 | N04 | C13 | 166.8° | 180.0° |
C11 | C12 | N04 | H20 | 46.6° | 56.1° |
C11 | C12 | H09 | H10 | 118.7° | 120.1° |
C12 | C11 | H07 | H08 | 119.5° | 120.1° |
C19 | C18 | C17 | C16 | 5.4° | 0.1° |
C19 | C18 | C17 | H17 | 180.0° | 180.0° |
C19 | C18 | C17 | H16 | 174.6° | 180.0° |
C18 | C19 | C21 | H18 | 11.1° | 0.1° |
N06 | C16 | N05 | C17 | 175.6° | 179.7° |
N06 | C16 | C17 | C18 | 1.2° | 0.2° |
N06 | C16 | N05 | C15 | 177.2° | 4.8° |
N06 | C16 | N05 | H15 | 2.8° | 175.2° |
N06 | C16 | C17 | H16 | 178.8° | 179.7° |
N05 | C16 | C17 | C18 | 174.0° | 179.9° |
C16 | N05 | C15 | H15 | 180.0° | 180.0° |
C16 | N05 | C15 | C14 | 157.6° | 175.1° |
C16 | N05 | C15 | O02 | 14.5° | 5.1° |
N05 | C16 | C17 | H16 | 6.0° | 0.0° |
C16 | C17 | C18 | H16 | 180.0° | 179.9° |
C17 | C16 | N05 | C15 | 1.7° | 174.9° |
C17 | C16 | N05 | H15 | 178.4° | 5.1° |
C16 | C17 | C18 | H17 | 174.6° | 180.0° |
C12 | N04 | C13 | H20 | 120.2° | 123.9° |
C12 | N04 | C13 | C14 | 126.3° | 180.0° |
C12 | N04 | C13 | H12 | 113.2° | 60.1° |
C12 | N04 | C13 | H11 | 5.8° | 60.0° |
N04 | C12 | H09 | H10 | 118.6° | 120.0° |
N04 | C12 | C11 | H07 | 9.2° | 60.0° |
N04 | C12 | C11 | H08 | 128.8° | 60.0° |
N05 | C15 | C14 | O02 | 172.5° | 179.8° |
N05 | C15 | C14 | C13 | 128.6° | 179.7° |
N05 | C15 | C14 | H14 | 8.4° | 60.2° |
N05 | C15 | C14 | H13 | 111.3° | 59.7° |
N04 | C13 | C14 | C15 | 67.3° | 180.0° |
N04 | C13 | C14 | H12 | 120.5° | 120.0° |
N04 | C13 | C14 | H11 | 120.5° | 120.0° |
N04 | C13 | C14 | H14 | 52.8° | 60.0° |
N04 | C13 | C14 | H13 | 172.5° | 60.0° |
N04 | C13 | H12 | H11 | 118.5° | 120.1° |
C13 | N04 | C12 | H09 | 72.7° | 60.0° |
C13 | N04 | C12 | H10 | 46.3° | 59.9° |
C15 | C14 | C13 | H14 | 120.1° | 120.1° |
C15 | C14 | C13 | H13 | 120.2° | 120.0° |
C14 | C15 | N05 | H15 | 22.4° | 4.8° |
C15 | C14 | H14 | H13 | 119.5° | 120.0° |
C15 | C14 | C13 | H12 | 53.2° | 60.0° |
C15 | C14 | C13 | H11 | 172.3° | 60.0° |
C13 | C14 | C15 | O02 | 44.0° | 0.0° |
C13 | C14 | H14 | H13 | 119.6° | 120.0° |
C14 | C13 | H12 | H11 | 118.6° | 119.9° |
C14 | C13 | N04 | H20 | 6.1° | 56.1° |
O02 | C15 | N05 | H15 | 165.5° | 174.9° |
O02 | C15 | C14 | H14 | 164.1° | 120.0° |
O02 | C15 | C14 | H13 | 76.2° | 120.1° |
H16 | C17 | C18 | H17 | 5.4° | 0.0° |
H18 | C21 | C22 | H19 | 7.8° | 0.1° |
H43 | C24 | H41 | H42 | 120.0° | 120.0° |
H14 | C14 | C13 | H12 | 173.3° | 180.0° |
H14 | C14 | C13 | H11 | 67.6° | 60.0° |
H13 | C14 | C13 | H12 | 67.0° | 60.0° |
H13 | C14 | C13 | H11 | 52.1° | 180.0° |
H12 | C13 | N04 | H20 | 126.5° | 176.0° |
H11 | C13 | N04 | H20 | 114.4° | 63.9° |
H20 | N04 | C12 | H09 | 167.0° | 176.1° |
H20 | N04 | C12 | H10 | 73.9° | 64.0° |
H09 | C12 | C11 | H07 | 111.3° | 180.0° |
H09 | C12 | C11 | H08 | 8.4° | 60.0° |
H10 | C12 | C11 | H07 | 129.6° | 60.0° |
H10 | C12 | C11 | H08 | 110.7° | 180.0° |
H05 | C08 | C07 | H04 | 2.7° | 0.0° |
H03 | C04 | C03 | H02 | 1.2° | 0.2° |
H31 | C01 | H32 | H33 | 120.0° | 120.0° |