LZA
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
C26 | C25 | sing | 1.53Å | 1.53Å | |
C26 | N24 | sing | 1.49Å | 1.49Å | |
C25 | C5 | sing | 1.53Å | 1.53Å | |
C5 | N6 | sing | 1.46Å | 1.46Å | |
C5 | C4 | sing | 1.53Å | 1.53Å | |
N6 | C7 | sing | 1.34Å | 1.34Å | |
C7 | O8 | doub | 1.22Å | 1.22Å | |
C7 | C9 | sing | 1.49Å | 1.49Å | |
C9 | N10 | doub | 1.35Å | 1.35Å | Aromatic |
C9 | C13 | sing | 1.40Å | 1.40Å | Aromatic |
N10 | N11 | sing | 1.35Å | 1.35Å | Aromatic |
N11 | C12 | sing | 1.35Å | 1.35Å | Aromatic |
C12 | C13 | doub | 1.37Å | 1.37Å | Aromatic |
C13 | N14 | sing | 1.38Å | 1.38Å | |
N14 | C15 | sing | 1.34Å | 1.34Å | |
C15 | O16 | doub | 1.25Å | 1.25Å | |
C15 | C17 | sing | 1.50Å | 1.50Å | |
C17 | C18 | sing | 1.40Å | 1.40Å | Aromatic |
C17 | C23 | doub | 1.38Å | 1.38Å | Aromatic |
C18 | F19 | sing | 1.35Å | 1.35Å | |
C18 | C20 | doub | 1.39Å | 1.39Å | Aromatic |
C20 | C21 | sing | 1.38Å | 1.38Å | Aromatic |
C21 | C22 | doub | 1.39Å | 1.39Å | Aromatic |
C22 | C23 | sing | 1.40Å | 1.40Å | Aromatic |
C23 | F24 | sing | 1.35Å | 1.35Å | |
C4 | C3 | sing | 1.54Å | 1.54Å | |
N24 | C3 | sing | 1.49Å | 1.49Å | |
C26 | H261 | sing | 1.10Å | 1.10Å | |
C26 | H262 | sing | 1.10Å | 1.10Å | |
C25 | H251 | sing | 1.10Å | 1.10Å | |
C25 | H252 | sing | 1.10Å | 1.10Å | |
N24 | H24 | sing | 1.00Å | 1.00Å | |
C5 | H5 | sing | 1.10Å | 1.10Å | |
N6 | H6 | sing | 1.00Å | 1.00Å | |
C4 | H4C1 | sing | 1.10Å | 1.10Å | |
C4 | H4C2 | sing | 1.10Å | 1.10Å | |
N11 | H11 | sing | 1.00Å | 1.00Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
N14 | H14 | sing | 1.00Å | 1.00Å | |
C20 | H20 | sing | 1.08Å | 1.08Å | |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C22 | H22 | sing | 1.08Å | 1.08Å | |
C3 | H3C1 | sing | 1.10Å | 1.10Å | |
C3 | H3C2 | sing | 1.10Å | 1.10Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
C25 | C26 | N24 | 110.1° | 110.1° |
C26 | C25 | C5 | 110.1° | 110.1° |
C25 | C26 | H261 | 109.3° | 109.3° |
C25 | C26 | H262 | 109.1° | 109.1° |
C26 | C25 | H251 | 109.3° | 109.3° |
C26 | C25 | H252 | 109.1° | 109.1° |
C26 | N24 | C3 | 111.6° | 111.6° |
N24 | C26 | H261 | 109.3° | 109.3° |
N24 | C26 | H262 | 109.1° | 109.1° |
C26 | N24 | H24 | 108.8° | 108.8° |
C25 | C5 | N6 | 111.3° | 111.3° |
C25 | C5 | C4 | 110.2° | 110.2° |
C5 | C25 | H251 | 109.3° | 109.3° |
C5 | C25 | H252 | 109.1° | 109.1° |
C25 | C5 | H5 | 108.5° | 108.5° |
N6 | C5 | C4 | 111.7° | 111.7° |
C5 | N6 | C7 | 121.0° | 121.0° |
N6 | C5 | H5 | 106.9° | 106.9° |
C5 | N6 | H6 | 119.5° | 119.5° |
C5 | C4 | C3 | 111.3° | 111.3° |
C4 | C5 | H5 | 108.1° | 108.1° |
C5 | C4 | H4C1 | 108.9° | 108.9° |
C5 | C4 | H4C2 | 108.5° | 108.5° |
N6 | C7 | O8 | 121.8° | 121.8° |
N6 | C7 | C9 | 117.5° | 117.5° |
C7 | N6 | H6 | 119.5° | 119.5° |
O8 | C7 | C9 | 120.7° | 120.7° |
C7 | C9 | N10 | 123.7° | 123.7° |
C7 | C9 | C13 | 126.3° | 126.3° |
N10 | C9 | C13 | 110.0° | 110.0° |
C9 | N10 | N11 | 105.6° | 105.6° |
C9 | C13 | C12 | 105.9° | 105.9° |
C9 | C13 | N14 | 124.1° | 124.1° |
N10 | N11 | C12 | 111.2° | 111.2° |
N10 | N11 | H11 | 124.4° | 124.4° |
N11 | C12 | C13 | 107.2° | 107.2° |
C12 | N11 | H11 | 124.4° | 124.4° |
N11 | C12 | H12 | 126.4° | 126.4° |
C12 | C13 | N14 | 130.0° | 130.0° |
C13 | C12 | H12 | 126.4° | 126.4° |
C13 | N14 | C15 | 125.7° | 125.7° |
C13 | N14 | H14 | 117.1° | 117.1° |
N14 | C15 | O16 | 123.2° | 123.2° |
N14 | C15 | C17 | 115.1° | 115.1° |
C15 | N14 | H14 | 117.2° | 117.2° |
O16 | C15 | C17 | 121.7° | 121.7° |
C15 | C17 | C18 | 120.9° | 120.9° |
C15 | C17 | C23 | 121.5° | 121.5° |
C18 | C17 | C23 | 117.6° | 117.6° |
C17 | C18 | F19 | 118.2° | 118.2° |
C17 | C18 | C20 | 121.8° | 121.8° |
C17 | C23 | C22 | 121.5° | 121.5° |
C17 | C23 | F24 | 118.6° | 118.6° |
F19 | C18 | C20 | 120.0° | 120.0° |
C18 | C20 | C21 | 119.5° | 119.5° |
C18 | C20 | H20 | 120.3° | 120.3° |
C20 | C21 | C22 | 119.9° | 119.9° |
C21 | C20 | H20 | 120.2° | 120.2° |
C20 | C21 | H21 | 120.1° | 120.1° |
C21 | C22 | C23 | 119.7° | 119.7° |
C22 | C21 | H21 | 120.1° | 120.1° |
C21 | C22 | H22 | 120.1° | 120.1° |
C22 | C23 | F24 | 119.9° | 119.9° |
C23 | C22 | H22 | 120.2° | 120.2° |
C4 | C3 | N24 | 110.9° | 110.9° |
C3 | C4 | H4C1 | 108.9° | 108.9° |
C3 | C4 | H4C2 | 108.5° | 108.5° |
C4 | C3 | H3C1 | 109.0° | 109.0° |
C4 | C3 | H3C2 | 108.7° | 108.7° |
C3 | N24 | H24 | 108.7° | 108.7° |
N24 | C3 | H3C1 | 109.0° | 109.0° |
N24 | C3 | H3C2 | 108.6° | 108.6° |
H261 | C26 | H262 | 109.9° | 109.9° |
H251 | C25 | H252 | 109.9° | 109.9° |
H4C1 | C4 | H4C2 | 110.9° | 110.9° |
H3C1 | C3 | H3C2 | 110.6° | 110.6° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
C25 | C26 | N24 | H261 | 120.0° | 120.0° |
C25 | C26 | N24 | H262 | 119.7° | 119.7° |
C26 | C25 | C5 | H251 | 120.0° | 120.0° |
C26 | C25 | C5 | H252 | 119.8° | 119.8° |
C26 | C25 | C5 | N6 | 179.0° | 179.0° |
C26 | C25 | C5 | C4 | 56.5° | 56.5° |
C25 | C26 | N24 | C3 | 59.9° | 59.9° |
C25 | C26 | H261 | H262 | 119.7° | 119.7° |
C26 | C25 | H251 | H252 | 119.7° | 119.7° |
C25 | C26 | N24 | H24 | 179.9° | 179.9° |
C26 | C25 | C5 | H5 | 61.7° | 61.7° |
N24 | C26 | C25 | C5 | 59.3° | 59.3° |
C26 | N24 | C3 | C4 | 57.0° | 57.0° |
C26 | N24 | C3 | H24 | 120.0° | 120.0° |
N24 | C26 | H261 | H262 | 119.7° | 119.7° |
N24 | C26 | C25 | H251 | 60.7° | 60.7° |
N24 | C26 | C25 | H252 | 179.1° | 179.1° |
C26 | N24 | C3 | H3C1 | 177.1° | 177.1° |
C26 | N24 | C3 | H3C2 | 62.3° | 62.3° |
C25 | C5 | N6 | C4 | 123.7° | 123.7° |
C25 | C5 | N6 | H5 | 118.3° | 118.3° |
C25 | C5 | C4 | H5 | 118.4° | 118.4° |
C25 | C5 | N6 | C7 | 137.8° | 137.8° |
C25 | C5 | C4 | C3 | 53.9° | 53.9° |
C5 | C25 | C26 | H261 | 60.7° | 60.7° |
C5 | C25 | C26 | H262 | 179.0° | 179.0° |
C5 | C25 | H251 | H252 | 119.7° | 119.7° |
C25 | C5 | N6 | H6 | 42.1° | 42.1° |
C25 | C5 | C4 | H4C1 | 66.2° | 66.1° |
C25 | C5 | C4 | H4C2 | 173.1° | 173.1° |
N6 | C5 | C4 | H5 | 117.3° | 117.3° |
C5 | N6 | C7 | H6 | 180.0° | 180.0° |
C5 | N6 | C7 | O8 | 1.2° | 1.2° |
C5 | N6 | C7 | C9 | 178.9° | 178.9° |
N6 | C5 | C4 | C3 | 178.1° | 178.1° |
N6 | C5 | C25 | H251 | 61.0° | 61.0° |
N6 | C5 | C25 | H252 | 59.3° | 59.3° |
N6 | C5 | C4 | H4C1 | 58.1° | 58.1° |
N6 | C5 | C4 | H4C2 | 62.6° | 62.6° |
C4 | C5 | N6 | C7 | 98.5° | 98.5° |
C5 | C4 | C3 | H4C1 | 120.0° | 120.0° |
C5 | C4 | C3 | H4C2 | 119.2° | 119.2° |
C5 | C4 | C3 | N24 | 53.9° | 53.9° |
C4 | C5 | C25 | H251 | 63.5° | 63.5° |
C4 | C5 | C25 | H252 | 176.2° | 176.2° |
C4 | C5 | N6 | H6 | 81.5° | 81.5° |
C5 | C4 | H4C1 | H4C2 | 119.3° | 119.3° |
C5 | C4 | C3 | H3C1 | 173.9° | 173.9° |
C5 | C4 | C3 | H3C2 | 65.4° | 65.4° |
N6 | C7 | O8 | C9 | 180.0° | 180.0° |
N6 | C7 | C9 | N10 | 11.9° | 11.9° |
N6 | C7 | C9 | C13 | 167.8° | 167.8° |
C7 | N6 | C5 | H5 | 19.5° | 19.5° |
O8 | C7 | C9 | N10 | 168.1° | 168.1° |
O8 | C7 | C9 | C13 | 12.3° | 12.3° |
O8 | C7 | N6 | H6 | 178.8° | 178.8° |
C7 | C9 | N10 | C13 | 179.7° | 179.7° |
C7 | C9 | N10 | N11 | 179.3° | 179.3° |
C7 | C9 | C13 | C12 | 179.5° | 179.5° |
C7 | C9 | C13 | N14 | 0.6° | 0.6° |
C9 | C7 | N6 | H6 | 1.2° | 1.2° |
C9 | N10 | N11 | C12 | 0.4° | 0.4° |
N10 | C9 | C13 | C12 | 0.2° | 0.2° |
N10 | C9 | C13 | N14 | 179.0° | 179.0° |
C9 | N10 | N11 | H11 | 179.6° | 179.6° |
C13 | C9 | N10 | N11 | 0.4° | 0.4° |
C9 | C13 | C12 | N11 | 0.1° | 0.1° |
C9 | C13 | C12 | N14 | 178.7° | 178.7° |
C9 | C13 | N14 | C15 | 172.0° | 172.0° |
C9 | C13 | C12 | H12 | 180.0° | 179.9° |
C9 | C13 | N14 | H14 | 8.0° | 8.0° |
N10 | N11 | C12 | H11 | 180.0° | 180.0° |
N10 | N11 | C12 | C13 | 0.3° | 0.3° |
N10 | N11 | C12 | H12 | 179.7° | 179.7° |
N11 | C12 | C13 | H12 | 180.0° | 180.0° |
N11 | C12 | C13 | N14 | 178.7° | 178.7° |
C12 | C13 | N14 | C15 | 6.5° | 6.5° |
C13 | C12 | N11 | H11 | 179.7° | 179.7° |
C12 | C13 | N14 | H14 | 173.5° | 173.5° |
C13 | N14 | C15 | H14 | 180.0° | 180.0° |
C13 | N14 | C15 | O16 | 3.6° | 3.6° |
C13 | N14 | C15 | C17 | 175.3° | 175.3° |
N14 | C13 | C12 | H12 | 1.3° | 1.3° |
N14 | C15 | O16 | C17 | 178.8° | 178.8° |
N14 | C15 | C17 | C18 | 62.0° | 62.0° |
N14 | C15 | C17 | C23 | 117.3° | 117.3° |
O16 | C15 | C17 | C18 | 117.0° | 117.0° |
O16 | C15 | C17 | C23 | 63.8° | 63.8° |
O16 | C15 | N14 | H14 | 176.4° | 176.4° |
C15 | C17 | C18 | C23 | 179.3° | 179.3° |
C15 | C17 | C18 | F19 | 0.0° | 0.0° |
C15 | C17 | C18 | C20 | 179.2° | 179.2° |
C15 | C17 | C23 | C22 | 180.0° | 180.0° |
C15 | C17 | C23 | F24 | 1.5° | 1.5° |
C17 | C15 | N14 | H14 | 4.7° | 4.7° |
C17 | C18 | F19 | C20 | 179.2° | 179.2° |
C17 | C18 | C20 | C21 | 0.7° | 0.7° |
C18 | C17 | C23 | C22 | 0.7° | 0.7° |
C18 | C17 | C23 | F24 | 179.2° | 179.2° |
C17 | C18 | C20 | H20 | 179.3° | 179.3° |
C23 | C17 | C18 | F19 | 179.3° | 179.3° |
C23 | C17 | C18 | C20 | 0.1° | 0.1° |
C17 | C23 | C22 | C21 | 1.0° | 1.0° |
C17 | C23 | C22 | F24 | 178.4° | 178.4° |
C17 | C23 | C22 | H22 | 179.0° | 179.0° |
F19 | C18 | C20 | C21 | 179.9° | 179.9° |
F19 | C18 | C20 | H20 | 0.1° | 0.1° |
C18 | C20 | C21 | H20 | 180.0° | 180.0° |
C18 | C20 | C21 | C22 | 0.5° | 0.5° |
C18 | C20 | C21 | H21 | 179.5° | 179.5° |
C20 | C21 | C22 | H21 | 180.0° | 180.0° |
C20 | C21 | C22 | C23 | 0.4° | 0.4° |
C20 | C21 | C22 | H22 | 179.6° | 179.6° |
C21 | C22 | C23 | H22 | 180.0° | 180.0° |
C21 | C22 | C23 | F24 | 179.4° | 179.4° |
C22 | C21 | C20 | H20 | 179.6° | 179.6° |
C23 | C22 | C21 | H21 | 179.6° | 179.6° |
F24 | C23 | C22 | H22 | 0.6° | 0.6° |
C4 | C3 | N24 | H3C1 | 120.0° | 120.0° |
C4 | C3 | N24 | H3C2 | 119.4° | 119.4° |
C4 | C3 | N24 | H24 | 177.0° | 177.0° |
C3 | C4 | C5 | H5 | 64.5° | 64.5° |
C3 | C4 | H4C1 | H4C2 | 119.3° | 119.3° |
C4 | C3 | H3C1 | H3C2 | 119.4° | 119.4° |
C3 | N24 | C26 | H261 | 60.1° | 60.1° |
C3 | N24 | C26 | H262 | 179.7° | 179.7° |
N24 | C3 | C4 | H4C1 | 66.1° | 66.1° |
N24 | C3 | C4 | H4C2 | 173.2° | 173.2° |
N24 | C3 | H3C1 | H3C2 | 119.4° | 119.4° |
H261 | C26 | C25 | H251 | 179.3° | 179.3° |
H261 | C26 | C25 | H252 | 59.0° | 59.0° |
H261 | C26 | N24 | H24 | 59.9° | 59.9° |
H262 | C26 | C25 | H251 | 59.0° | 59.0° |
H262 | C26 | C25 | H252 | 61.2° | 61.2° |
H262 | C26 | N24 | H24 | 60.4° | 60.4° |
H251 | C25 | C5 | H5 | 178.3° | 178.3° |
H252 | C25 | C5 | H5 | 58.1° | 58.1° |
H24 | N24 | C3 | H3C1 | 63.0° | 63.0° |
H24 | N24 | C3 | H3C2 | 57.7° | 57.7° |
H5 | C5 | N6 | H6 | 160.5° | 160.5° |
H5 | C5 | C4 | H4C1 | 175.4° | 175.5° |
H5 | C5 | C4 | H4C2 | 54.7° | 54.7° |
H4C1 | C4 | C3 | H3C1 | 53.9° | 53.9° |
H4C1 | C4 | C3 | H3C2 | 174.6° | 174.6° |
H4C2 | C4 | C3 | H3C1 | 66.8° | 66.8° |
H4C2 | C4 | C3 | H3C2 | 53.8° | 53.8° |
H11 | N11 | C12 | H12 | 0.2° | 0.3° |
H20 | C20 | C21 | H21 | 0.4° | 0.4° |
H21 | C21 | C22 | H22 | 0.4° | 0.4° |