LJ9
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C01 | C02 | sing | 1.53Å | 1.52Å | |
C01 | H01 | sing | 1.09Å | 1.10Å | |
C01 | H01A | sing | 1.09Å | 1.10Å | |
C01 | H01B | sing | 1.09Å | 1.10Å | |
C02 | C03 | sing | 1.51Å | 1.48Å | |
C02 | H02 | sing | 1.09Å | 1.10Å | |
C02 | H02A | sing | 1.09Å | 1.10Å | |
C03 | C11 | sing | 1.46Å | 1.45Å | Aromatic |
C03 | N04 | doub | 1.30Å | 1.34Å | Aromatic |
N04 | N05 | sing | 1.40Å | 1.38Å | Aromatic |
N05 | C06 | sing | 1.37Å | 1.40Å | Aromatic |
N05 | C20 | sing | 1.40Å | 1.45Å | Aromatic |
C11 | C06 | doub | 1.41Å | 1.42Å | Aromatic |
C06 | C07 | sing | 1.39Å | 1.40Å | Aromatic |
C08 | C07 | doub | 1.38Å | 1.39Å | Aromatic |
C07 | H07 | sing | 1.08Å | 1.08Å | |
C09 | C08 | sing | 1.40Å | 1.43Å | Aromatic |
C08 | N12 | sing | 1.40Å | 1.45Å | |
C10 | C09 | doub | 1.36Å | 1.38Å | Aromatic |
C09 | H09 | sing | 1.08Å | 1.08Å | |
C10 | C11 | sing | 1.40Å | 1.38Å | Aromatic |
C10 | H10 | sing | 1.08Å | 1.08Å | |
C13 | N12 | sing | 1.49Å | 1.50Å | |
N12 | C19 | sing | 1.48Å | 1.50Å | |
C13 | C14 | sing | 1.54Å | 1.55Å | |
C13 | H13 | sing | 1.09Å | 1.10Å | |
C13 | H13A | sing | 1.09Å | 1.10Å | |
C14 | C18 | sing | 1.55Å | 1.54Å | |
C14 | C15 | sing | 1.54Å | 1.54Å | |
C14 | H14 | sing | 1.09Å | 1.10Å | |
C15 | N16 | sing | 1.48Å | 1.48Å | |
C15 | H15 | sing | 1.09Å | 1.10Å | |
C15 | H15A | sing | 1.09Å | 1.10Å | |
C17 | N16 | sing | 1.49Å | 1.48Å | |
N16 | HN16 | sing | 1.01Å | 1.00Å | |
C18 | C17 | sing | 1.54Å | 1.54Å | |
C17 | H17 | sing | 1.09Å | 1.10Å | |
C17 | H17A | sing | 1.09Å | 1.10Å | |
C19 | C18 | sing | 1.54Å | 1.54Å | |
C18 | H18 | sing | 1.09Å | 1.10Å | |
C19 | H19 | sing | 1.09Å | 1.10Å | |
C19 | H19A | sing | 1.09Å | 1.10Å | |
C21 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
C20 | C25 | sing | 1.39Å | 1.39Å | Aromatic |
C21 | C22 | sing | 1.38Å | 1.39Å | Aromatic |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C22 | C23 | doub | 1.38Å | 1.39Å | Aromatic |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C23 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
C23 | H23 | sing | 1.08Å | 1.08Å | |
C25 | C24 | doub | 1.38Å | 1.39Å | Aromatic |
C24 | H24 | sing | 1.08Å | 1.08Å | |
C25 | H25 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C02 | C01 | H01 | 109.5° | 109.4° |
C02 | C01 | H01A | 109.5° | 109.5° |
C02 | C01 | H01B | 109.5° | 109.4° |
C01 | C02 | C03 | 111.1° | 109.5° |
C01 | C02 | H02 | 108.9° | 109.5° |
C01 | C02 | H02A | 108.9° | 109.5° |
H01 | C01 | H01A | 109.4° | 109.5° |
H01 | C01 | H01B | 109.5° | 109.5° |
H01A | C01 | H01B | 109.5° | 109.5° |
C03 | C02 | H02 | 108.9° | 109.4° |
C03 | C02 | H02A | 108.9° | 109.5° |
C02 | C03 | C11 | 122.0° | 126.1° |
C02 | C03 | N04 | 126.3° | 126.1° |
H02 | C02 | H02A | 110.0° | 109.5° |
C11 | C03 | N04 | 111.4° | 107.8° |
C03 | C11 | C06 | 104.6° | 106.3° |
C03 | C11 | C10 | 135.1° | 133.9° |
C03 | N04 | N05 | 106.3° | 110.1° |
N04 | N05 | C06 | 111.8° | 109.0° |
N04 | N05 | C20 | 123.0° | 125.5° |
C06 | N05 | C20 | 124.7° | 125.5° |
N05 | C06 | C11 | 105.7° | 106.7° |
N05 | C06 | C07 | 133.1° | 133.7° |
N05 | C20 | C21 | 118.6° | 120.0° |
N05 | C20 | C25 | 120.7° | 120.1° |
C11 | C06 | C07 | 121.2° | 119.5° |
C06 | C11 | C10 | 120.3° | 119.9° |
C06 | C07 | C08 | 117.7° | 119.7° |
C06 | C07 | H07 | 121.2° | 120.2° |
C08 | C07 | H07 | 121.2° | 120.1° |
C07 | C08 | C09 | 120.9° | 120.5° |
C07 | C08 | N12 | 117.0° | 119.8° |
C09 | C08 | N12 | 122.0° | 119.8° |
C08 | C09 | C10 | 120.8° | 120.6° |
C08 | C09 | H09 | 119.6° | 119.8° |
C08 | N12 | C13 | 125.1° | 111.0° |
C08 | N12 | C19 | 115.1° | 111.0° |
C10 | C09 | H09 | 119.6° | 119.7° |
C09 | C10 | C11 | 119.3° | 119.9° |
C09 | C10 | H10 | 120.4° | 120.1° |
C11 | C10 | H10 | 120.4° | 120.1° |
C13 | N12 | C19 | 110.7° | 104.2° |
N12 | C13 | C14 | 104.9° | 104.7° |
N12 | C13 | H13 | 111.0° | 110.4° |
N12 | C13 | H13A | 111.0° | 110.4° |
N12 | C19 | C18 | 107.3° | 104.7° |
N12 | C19 | H19 | 110.2° | 110.4° |
N12 | C19 | H19A | 110.2° | 110.4° |
C14 | C13 | H13 | 111.0° | 110.4° |
C14 | C13 | H13A | 111.1° | 110.4° |
C13 | C14 | C18 | 107.4° | 104.8° |
C13 | C14 | C15 | 114.8° | 108.8° |
C13 | C14 | H14 | 106.1° | 112.4° |
H13 | C13 | H13A | 107.8° | 110.4° |
C18 | C14 | C15 | 105.6° | 104.9° |
C18 | C14 | H14 | 115.3° | 112.6° |
C14 | C18 | C17 | 105.2° | 104.8° |
C14 | C18 | C19 | 106.0° | 104.9° |
C14 | C18 | H18 | 115.5° | 112.5° |
C15 | C14 | H14 | 107.9° | 112.8° |
C14 | C15 | N16 | 106.3° | 104.7° |
C14 | C15 | H15 | 110.6° | 110.4° |
C14 | C15 | H15A | 110.5° | 110.4° |
N16 | C15 | H15 | 110.5° | 110.4° |
N16 | C15 | H15A | 110.5° | 110.4° |
C15 | N16 | C17 | 107.2° | 104.2° |
C15 | N16 | HN16 | 110.3° | 111.0° |
H15 | C15 | H15A | 108.4° | 110.5° |
C17 | N16 | HN16 | 110.2° | 111.0° |
N16 | C17 | C18 | 104.3° | 104.7° |
N16 | C17 | H17 | 111.2° | 110.4° |
N16 | C17 | H17A | 111.2° | 110.4° |
C18 | C17 | H17 | 111.2° | 110.4° |
C18 | C17 | H17A | 111.2° | 110.5° |
C17 | C18 | C19 | 112.6° | 108.8° |
C17 | C18 | H18 | 109.2° | 112.4° |
H17 | C17 | H17A | 107.7° | 110.3° |
C19 | C18 | H18 | 108.5° | 112.9° |
C18 | C19 | H19 | 110.2° | 110.4° |
C18 | C19 | H19A | 110.2° | 110.3° |
H19 | C19 | H19A | 108.7° | 110.5° |
C21 | C20 | C25 | 120.5° | 119.9° |
C20 | C21 | C22 | 119.3° | 119.9° |
C20 | C21 | H21 | 120.3° | 120.1° |
C20 | C25 | C24 | 119.4° | 119.9° |
C20 | C25 | H25 | 120.3° | 120.0° |
C22 | C21 | H21 | 120.4° | 120.0° |
C21 | C22 | C23 | 120.7° | 120.1° |
C21 | C22 | H22 | 119.7° | 119.9° |
C23 | C22 | H22 | 119.6° | 120.0° |
C22 | C23 | C24 | 119.5° | 120.2° |
C22 | C23 | H23 | 120.2° | 119.9° |
C24 | C23 | H23 | 120.3° | 119.9° |
C23 | C24 | C25 | 120.7° | 120.1° |
C23 | C24 | H24 | 119.7° | 119.9° |
C25 | C24 | H24 | 119.7° | 120.0° |
C24 | C25 | H25 | 120.3° | 120.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C02 | C01 | H01 | H01A | 120.0° | 120.0° |
C02 | C01 | H01 | H01B | 120.0° | 119.9° |
C02 | C01 | H01A | H01B | 120.0° | 120.0° |
C01 | C02 | C03 | H02 | 120.0° | 120.0° |
C01 | C02 | C03 | H02A | 120.0° | 120.0° |
C01 | C02 | H02 | H02A | 119.3° | 120.0° |
C01 | C02 | C03 | C11 | 111.5° | 90.0° |
C01 | C02 | C03 | N04 | 61.0° | 89.8° |
H01 | C01 | H01A | H01B | 120.0° | 120.1° |
H01 | C01 | C02 | C03 | 180.0° | 60.0° |
H01 | C01 | C02 | H02 | 60.0° | 179.9° |
H01 | C01 | C02 | H02A | 60.0° | 60.0° |
H01A | C01 | C02 | C03 | 60.0° | 180.0° |
H01A | C01 | C02 | H02 | 60.0° | 60.0° |
H01A | C01 | C02 | H02A | 180.0° | 60.0° |
H01B | C01 | C02 | C03 | 60.0° | 60.0° |
H01B | C01 | C02 | H02 | 180.0° | 60.0° |
H01B | C01 | C02 | H02A | 60.0° | 180.0° |
C03 | C02 | H02 | H02A | 119.3° | 120.0° |
C02 | C03 | C11 | N04 | 173.6° | 179.8° |
C02 | C03 | N04 | N05 | 175.9° | 180.0° |
C02 | C03 | C11 | C06 | 173.8° | 179.9° |
C02 | C03 | C11 | C10 | 5.7° | 0.6° |
H02 | C02 | C03 | C11 | 128.5° | 29.9° |
H02 | C02 | C03 | N04 | 59.0° | 150.3° |
H02A | C02 | C03 | C11 | 8.5° | 150.0° |
H02A | C02 | C03 | N04 | 179.0° | 30.2° |
C11 | C03 | N04 | N05 | 2.7° | 0.2° |
C03 | C11 | C06 | N05 | 2.2° | 0.3° |
C03 | C11 | C06 | C10 | 179.6° | 179.4° |
C03 | C11 | C06 | C07 | 179.7° | 179.9° |
C03 | C11 | C10 | C09 | 180.0° | 179.7° |
C03 | C11 | C10 | H10 | 0.0° | 0.6° |
C03 | N04 | N05 | C06 | 4.2° | 0.0° |
C03 | N04 | N05 | C20 | 176.4° | 180.0° |
N04 | C03 | C11 | C06 | 0.3° | 0.3° |
N04 | C03 | C11 | C10 | 179.2° | 179.5° |
N04 | N05 | C06 | C20 | 172.0° | 180.0° |
N04 | N05 | C06 | C11 | 4.0° | 0.2° |
N04 | N05 | C06 | C07 | 178.8° | 180.0° |
N04 | N05 | C20 | C21 | 43.9° | 145.3° |
N04 | N05 | C20 | C25 | 140.9° | 35.0° |
N05 | C06 | C11 | C07 | 177.5° | 179.8° |
N05 | C06 | C07 | C08 | 177.0° | 180.0° |
N05 | C06 | C07 | H07 | 3.0° | 0.0° |
N05 | C06 | C11 | C10 | 178.2° | 179.7° |
C06 | N05 | C20 | C21 | 127.3° | 34.7° |
C06 | N05 | C20 | C25 | 47.9° | 145.0° |
C20 | N05 | C06 | C11 | 176.0° | 179.8° |
C20 | N05 | C06 | C07 | 6.8° | 0.0° |
N05 | C20 | C21 | C25 | 175.2° | 179.7° |
N05 | C20 | C21 | C22 | 176.1° | 180.0° |
N05 | C20 | C21 | H21 | 3.9° | 0.0° |
N05 | C20 | C25 | C24 | 176.2° | 179.7° |
N05 | C20 | C25 | H25 | 3.8° | 0.1° |
C11 | C06 | C07 | C08 | 0.2° | 0.3° |
C11 | C06 | C07 | H07 | 179.7° | 179.8° |
C06 | C11 | C10 | C09 | 0.5° | 0.5° |
C06 | C11 | C10 | H10 | 179.5° | 179.7° |
C06 | C07 | C08 | H07 | 180.0° | 179.9° |
C06 | C07 | C08 | C09 | 0.3° | 0.1° |
C06 | C07 | C08 | N12 | 177.9° | 180.0° |
C07 | C06 | C11 | C10 | 0.7° | 0.5° |
C07 | C08 | C09 | N12 | 177.4° | 179.9° |
C07 | C08 | C09 | C10 | 0.5° | 0.1° |
C07 | C08 | C09 | H09 | 179.5° | 180.0° |
C07 | C08 | N12 | C13 | 162.6° | 148.3° |
C07 | C08 | N12 | C19 | 18.8° | 32.9° |
H07 | C07 | C08 | C09 | 179.7° | 180.0° |
H07 | C07 | C08 | N12 | 2.1° | 0.1° |
C08 | C09 | C10 | H09 | 180.0° | 179.9° |
C08 | C09 | C10 | C11 | 0.1° | 0.3° |
C08 | C09 | C10 | H10 | 179.9° | 180.0° |
C09 | C08 | N12 | C13 | 14.9° | 31.8° |
C09 | C08 | N12 | C19 | 158.7° | 147.2° |
N12 | C08 | C09 | C10 | 177.9° | 180.0° |
N12 | C08 | C09 | H09 | 2.1° | 0.0° |
C08 | N12 | C13 | C19 | 145.1° | 119.6° |
C08 | N12 | C13 | C14 | 161.3° | 159.2° |
C08 | N12 | C13 | H13 | 78.8° | 81.9° |
C08 | N12 | C13 | H13A | 41.2° | 40.5° |
C08 | N12 | C19 | C18 | 154.9° | 159.2° |
C08 | N12 | C19 | H19 | 34.9° | 40.4° |
C08 | N12 | C19 | H19A | 85.1° | 82.0° |
C09 | C10 | C11 | H10 | 180.0° | 179.7° |
H09 | C09 | C10 | C11 | 180.0° | 179.7° |
H09 | C09 | C10 | H10 | 0.0° | 0.0° |
N12 | C13 | C14 | H13 | 120.0° | 118.9° |
N12 | C13 | C14 | H13A | 120.0° | 118.8° |
N12 | C13 | H13 | H13A | 121.9° | 122.3° |
N12 | C13 | C14 | C18 | 20.0° | 23.9° |
N12 | C13 | C14 | C15 | 97.1° | 87.8° |
N12 | C13 | C14 | H14 | 143.7° | 146.5° |
C13 | N12 | C19 | C18 | 6.1° | 39.7° |
C13 | N12 | C19 | H19 | 114.0° | 79.1° |
C13 | N12 | C19 | H19A | 126.1° | 158.5° |
C19 | N12 | C13 | C14 | 16.1° | 39.7° |
C19 | N12 | C13 | H13 | 136.1° | 158.5° |
C19 | N12 | C13 | H13A | 103.9° | 79.1° |
N12 | C19 | C18 | C14 | 6.6° | 24.0° |
N12 | C19 | C18 | C17 | 121.1° | 87.8° |
N12 | C19 | C18 | H19 | 120.0° | 118.8° |
N12 | C19 | C18 | H19A | 120.0° | 118.8° |
N12 | C19 | C18 | H18 | 117.9° | 146.8° |
N12 | C19 | H19 | H19A | 120.9° | 122.4° |
C14 | C13 | H13 | H13A | 121.9° | 122.3° |
C13 | C14 | C18 | C15 | 123.0° | 114.5° |
C13 | C14 | C18 | H14 | 118.0° | 122.4° |
C13 | C14 | C15 | H14 | 118.1° | 125.4° |
C13 | C14 | C15 | N16 | 110.4° | 135.7° |
C13 | C14 | C15 | H15 | 9.6° | 16.9° |
C13 | C14 | C15 | H15A | 129.6° | 105.5° |
C13 | C14 | C18 | C17 | 135.9° | 114.5° |
C13 | C14 | C18 | C19 | 16.5° | 0.0° |
C13 | C14 | C18 | H18 | 103.6° | 123.0° |
H13 | C13 | C14 | C18 | 140.0° | 142.8° |
H13 | C13 | C14 | C15 | 22.9° | 31.0° |
H13 | C13 | C14 | H14 | 96.3° | 94.6° |
H13A | C13 | C14 | C18 | 100.1° | 94.9° |
H13A | C13 | C14 | C15 | 142.9° | 153.4° |
H13A | C13 | C14 | H14 | 23.7° | 27.7° |
C18 | C14 | C15 | H14 | 123.8° | 122.9° |
C18 | C14 | C15 | N16 | 7.7° | 24.0° |
C18 | C14 | C15 | H15 | 127.7° | 94.8° |
C18 | C14 | C15 | H15A | 112.3° | 142.8° |
C14 | C18 | C17 | N16 | 29.0° | 24.0° |
C14 | C18 | C17 | C19 | 114.9° | 111.8° |
C14 | C18 | C17 | H18 | 124.5° | 122.5° |
C14 | C18 | C17 | H17 | 149.0° | 94.9° |
C14 | C18 | C17 | H17A | 91.0° | 142.8° |
C14 | C18 | C19 | H18 | 124.6° | 122.8° |
C14 | C18 | C19 | H19 | 126.7° | 94.9° |
C14 | C18 | C19 | H19A | 113.4° | 142.8° |
C14 | C15 | N16 | H15 | 120.0° | 118.8° |
C14 | C15 | N16 | H15A | 120.0° | 118.8° |
C14 | C15 | H15 | H15A | 121.3° | 122.4° |
C14 | C15 | N16 | C17 | 26.6° | 39.7° |
C14 | C15 | N16 | HN16 | 93.4° | 159.3° |
C15 | C14 | C18 | C17 | 13.0° | 0.0° |
C15 | C14 | C18 | C19 | 106.4° | 114.5° |
C15 | C14 | C18 | H18 | 133.5° | 122.4° |
H14 | C14 | C15 | N16 | 131.5° | 98.9° |
H14 | C14 | C15 | H15 | 108.5° | 142.3° |
H14 | C14 | C15 | H15A | 11.5° | 19.9° |
H14 | C14 | C18 | C17 | 106.0° | 123.0° |
H14 | C14 | C18 | C19 | 134.5° | 122.4° |
H14 | C14 | C18 | H18 | 14.4° | 0.6° |
N16 | C15 | H15 | H15A | 121.3° | 122.3° |
C15 | N16 | C17 | HN16 | 120.0° | 119.5° |
C15 | N16 | C17 | C18 | 34.8° | 39.8° |
C15 | N16 | C17 | H17 | 154.8° | 79.1° |
C15 | N16 | C17 | H17A | 85.2° | 158.7° |
H15 | C15 | N16 | C17 | 146.7° | 79.1° |
H15 | C15 | N16 | HN16 | 26.7° | 40.4° |
H15A | C15 | N16 | C17 | 93.3° | 158.5° |
H15A | C15 | N16 | HN16 | 146.7° | 82.0° |
N16 | C17 | C18 | H17 | 120.0° | 118.8° |
N16 | C17 | C18 | H17A | 120.0° | 118.9° |
N16 | C17 | H17 | H17A | 122.1° | 122.2° |
N16 | C17 | C18 | C19 | 85.9° | 135.7° |
N16 | C17 | C18 | H18 | 153.5° | 98.5° |
HN16 | N16 | C17 | C18 | 85.2° | 159.3° |
HN16 | N16 | C17 | H17 | 34.8° | 40.4° |
HN16 | N16 | C17 | H17A | 154.7° | 81.8° |
C18 | C17 | H17 | H17A | 122.1° | 122.4° |
C17 | C18 | C19 | H18 | 121.0° | 125.5° |
C17 | C18 | C19 | H19 | 118.9° | 153.4° |
C17 | C18 | C19 | H19A | 1.1° | 31.0° |
H17 | C17 | C18 | C19 | 34.1° | 16.9° |
H17 | C17 | C18 | H18 | 86.4° | 142.6° |
H17A | C17 | C18 | C19 | 154.1° | 105.4° |
H17A | C17 | C18 | H18 | 33.5° | 20.3° |
C18 | C19 | H19 | H19A | 120.9° | 122.3° |
H18 | C18 | C19 | H19 | 2.1° | 27.9° |
H18 | C18 | C19 | H19A | 122.1° | 94.4° |
C20 | C21 | C22 | H21 | 180.0° | 180.0° |
C20 | C21 | C22 | C23 | 0.1° | 0.0° |
C20 | C21 | C22 | H22 | 179.8° | 180.0° |
C21 | C20 | C25 | C24 | 1.1° | 0.6° |
C21 | C20 | C25 | H25 | 178.9° | 179.7° |
C25 | C20 | C21 | C22 | 0.9° | 0.3° |
C25 | C20 | C21 | H21 | 179.1° | 179.7° |
C20 | C25 | C24 | C23 | 0.6° | 0.6° |
C20 | C25 | C24 | H25 | 180.0° | 179.6° |
C20 | C25 | C24 | H24 | 179.4° | 179.7° |
C21 | C22 | C23 | H22 | 180.0° | 180.0° |
C21 | C22 | C23 | C24 | 0.4° | 0.0° |
C21 | C22 | C23 | H23 | 179.6° | 180.0° |
H21 | C21 | C22 | C23 | 179.9° | 180.0° |
H21 | C21 | C22 | H22 | 0.1° | 0.0° |
C22 | C23 | C24 | H23 | 180.0° | 180.0° |
C22 | C23 | C24 | C25 | 0.2° | 0.3° |
C22 | C23 | C24 | H24 | 179.8° | 180.0° |
H22 | C22 | C23 | C24 | 179.6° | 180.0° |
H22 | C22 | C23 | H23 | 0.4° | 0.1° |
C23 | C24 | C25 | H24 | 180.0° | 179.8° |
C23 | C24 | C25 | H25 | 179.5° | 179.8° |
H23 | C23 | C24 | C25 | 179.8° | 179.8° |
H23 | C23 | C24 | H24 | 0.1° | 0.0° |
H24 | C24 | C25 | H25 | 0.6° | 0.0° |