LZH
Bonds
First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
F32 | C17 | sing | 1.34Å | 1.34Å | |
C17 | C11 | sing | 1.41Å | 1.41Å | Aromatic |
C17 | C16 | doub | 1.39Å | 1.39Å | Aromatic |
C11 | C9 | doub | 1.39Å | 1.39Å | Aromatic |
C9 | N1 | sing | 1.42Å | 1.42Å | |
C9 | C26 | sing | 1.39Å | 1.39Å | Aromatic |
N1 | C21 | sing | 1.39Å | 1.39Å | |
N1 | C8 | sing | 1.39Å | 1.39Å | |
C21 | C29 | doub | 1.36Å | 1.36Å | |
C29 | C30 | sing | 1.42Å | 1.42Å | |
C30 | C23 | doub | 1.37Å | 1.37Å | |
C23 | C8 | sing | 1.42Å | 1.42Å | |
C8 | O25 | doub | 1.26Å | 1.26Å | |
C26 | C28 | doub | 1.40Å | 1.40Å | Aromatic |
C28 | C16 | sing | 1.39Å | 1.39Å | Aromatic |
C16 | N15 | sing | 1.39Å | 1.39Å | |
N15 | C14 | sing | 1.35Å | 1.35Å | |
C14 | O27 | doub | 1.22Å | 1.22Å | |
C14 | C22 | sing | 1.51Å | 1.51Å | |
C13 | C24 | sing | 1.54Å | 1.54Å | |
C13 | C20 | sing | 1.52Å | 1.52Å | |
C13 | N7 | sing | 1.48Å | 1.48Å | |
C24 | C15 | sing | 1.52Å | 1.52Å | |
C22 | N4 | sing | 1.46Å | 1.46Å | |
N4 | C20 | sing | 1.49Å | 1.49Å | |
N4 | C15 | sing | 1.46Å | 1.46Å | |
O33 | C34 | sing | 1.44Å | 1.44Å | |
C34 | C15 | sing | 1.53Å | 1.53Å | |
N7 | C5 | sing | 1.33Å | 1.33Å | |
C5 | O24 | doub | 1.22Å | 1.22Å | |
C5 | C2 | sing | 1.51Å | 1.51Å | |
C2 | C12 | doub | 1.40Å | 1.40Å | Aromatic |
C2 | S3 | sing | 1.74Å | 1.74Å | Aromatic |
C12 | C19 | sing | 1.40Å | 1.40Å | Aromatic |
C19 | C10 | doub | 1.38Å | 1.38Å | Aromatic |
S3 | C10 | sing | 1.74Å | 1.74Å | Aromatic |
C10 | CL1 | sing | 1.81Å | 1.81Å | |
C11 | H11 | sing | 1.08Å | 1.08Å | |
C26 | H26 | sing | 1.08Å | 1.08Å | |
C21 | H21 | sing | 1.08Å | 1.08Å | |
C29 | H29 | sing | 1.08Å | 1.08Å | |
C30 | H30 | sing | 1.08Å | 1.08Å | |
C23 | H23 | sing | 1.08Å | 1.08Å | |
C28 | H28 | sing | 1.08Å | 1.08Å | |
N15 | H15 | sing | 1.00Å | 1.00Å | |
C22 | H221 | sing | 1.10Å | 1.10Å | |
C22 | H222 | sing | 1.10Å | 1.10Å | |
C13 | H13 | sing | 1.10Å | 1.10Å | |
C24 | H241 | sing | 1.10Å | 1.10Å | |
C24 | H242 | sing | 1.10Å | 1.10Å | |
C20 | H201 | sing | 1.10Å | 1.10Å | |
C20 | H202 | sing | 1.10Å | 1.10Å | |
N7 | H7 | sing | 1.00Å | 1.00Å | |
C15 | HA | sing | 1.10Å | 1.10Å | |
O33 | H33 | sing | 0.95Å | 0.95Å | |
C34 | H341 | sing | 1.10Å | 1.10Å | |
C34 | H342 | sing | 1.10Å | 1.10Å | |
C12 | H12 | sing | 1.08Å | 1.08Å | |
C19 | H19 | sing | 1.08Å | 1.08Å |
Angles
First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
F32 | C17 | C11 | 118.9° | 118.9° |
F32 | C17 | C16 | 119.1° | 119.1° |
C11 | C17 | C16 | 122.0° | 122.0° |
C17 | C11 | C9 | 119.5° | 119.5° |
C17 | C11 | H11 | 120.2° | 120.2° |
C17 | C16 | C28 | 117.8° | 117.8° |
C17 | C16 | N15 | 120.8° | 120.8° |
C11 | C9 | N1 | 118.8° | 118.8° |
C11 | C9 | C26 | 118.7° | 118.7° |
C9 | C11 | H11 | 120.2° | 120.2° |
N1 | C9 | C26 | 122.5° | 122.5° |
C9 | N1 | C21 | 120.8° | 120.8° |
C9 | N1 | C8 | 117.2° | 117.2° |
C9 | C26 | C28 | 121.3° | 121.3° |
C9 | C26 | H26 | 119.3° | 119.3° |
C21 | N1 | C8 | 120.7° | 120.7° |
N1 | C21 | C29 | 117.1° | 117.1° |
N1 | C21 | H21 | 121.4° | 121.4° |
N1 | C8 | C23 | 119.9° | 119.9° |
N1 | C8 | O25 | 119.8° | 119.8° |
C21 | C29 | C30 | 123.7° | 123.7° |
C29 | C21 | H21 | 121.5° | 121.5° |
C21 | C29 | H29 | 118.2° | 118.2° |
C29 | C30 | C23 | 118.0° | 118.0° |
C30 | C29 | H29 | 118.1° | 118.1° |
C29 | C30 | H30 | 121.0° | 121.0° |
C30 | C23 | C8 | 119.6° | 119.6° |
C23 | C30 | H30 | 121.0° | 121.0° |
C30 | C23 | H23 | 120.2° | 120.2° |
C23 | C8 | O25 | 119.7° | 119.7° |
C8 | C23 | H23 | 120.2° | 120.2° |
C26 | C28 | C16 | 120.6° | 120.6° |
C28 | C26 | H26 | 119.3° | 119.3° |
C26 | C28 | H28 | 119.7° | 119.7° |
C28 | C16 | N15 | 121.4° | 121.4° |
C16 | C28 | H28 | 119.7° | 119.7° |
C16 | N15 | C14 | 116.2° | 116.2° |
C16 | N15 | H15 | 121.9° | 121.9° |
N15 | C14 | O27 | 121.6° | 121.6° |
N15 | C14 | C22 | 121.3° | 121.3° |
C14 | N15 | H15 | 121.9° | 121.9° |
O27 | C14 | C22 | 117.1° | 117.1° |
C14 | C22 | N4 | 108.8° | 108.8° |
C14 | C22 | H221 | 109.7° | 109.7° |
C14 | C22 | H222 | 109.8° | 109.8° |
C24 | C13 | C20 | 105.8° | 105.8° |
C24 | C13 | N7 | 104.8° | 104.8° |
C13 | C24 | C15 | 104.8° | 104.8° |
C24 | C13 | H13 | 114.9° | 114.9° |
C13 | C24 | H241 | 111.0° | 111.1° |
C13 | C24 | H242 | 112.1° | 112.1° |
C20 | C13 | N7 | 110.1° | 110.1° |
C13 | C20 | N4 | 104.5° | 104.5° |
C20 | C13 | H13 | 110.0° | 110.0° |
C13 | C20 | H201 | 111.2° | 111.2° |
C13 | C20 | H202 | 112.2° | 112.2° |
C13 | N7 | C5 | 120.3° | 120.3° |
N7 | C13 | H13 | 111.0° | 111.0° |
C13 | N7 | H7 | 119.8° | 119.9° |
C24 | C15 | N4 | 101.9° | 101.9° |
C24 | C15 | C34 | 109.4° | 109.4° |
C15 | C24 | H241 | 111.1° | 111.0° |
C15 | C24 | H242 | 112.1° | 112.0° |
C24 | C15 | HA | 115.6° | 115.6° |
C22 | N4 | C20 | 116.8° | 116.8° |
C22 | N4 | C15 | 114.0° | 114.0° |
N4 | C22 | H221 | 109.7° | 109.7° |
N4 | C22 | H222 | 109.8° | 109.8° |
C20 | N4 | C15 | 109.1° | 109.1° |
N4 | C20 | H201 | 111.1° | 111.1° |
N4 | C20 | H202 | 112.2° | 112.2° |
N4 | C15 | C34 | 112.9° | 112.9° |
N4 | C15 | HA | 112.2° | 112.2° |
O33 | C34 | C15 | 108.9° | 108.9° |
C34 | O33 | H33 | 109.5° | 109.5° |
O33 | C34 | H341 | 109.7° | 109.7° |
O33 | C34 | H342 | 109.8° | 109.8° |
C34 | C15 | HA | 105.1° | 105.1° |
C15 | C34 | H341 | 109.7° | 109.7° |
C15 | C34 | H342 | 109.8° | 109.8° |
N7 | C5 | O24 | 119.3° | 119.3° |
N7 | C5 | C2 | 121.2° | 121.2° |
C5 | N7 | H7 | 119.9° | 119.8° |
O24 | C5 | C2 | 119.5° | 119.5° |
C5 | C2 | C12 | 131.7° | 131.7° |
C5 | C2 | S3 | 112.5° | 112.5° |
C12 | C2 | S3 | 115.7° | 115.7° |
C2 | C12 | C19 | 113.7° | 113.7° |
C2 | C12 | H12 | 123.1° | 123.1° |
C2 | S3 | C10 | 83.8° | 83.8° |
C12 | C19 | C10 | 104.8° | 104.8° |
C19 | C12 | H12 | 123.1° | 123.1° |
C12 | C19 | H19 | 127.6° | 127.6° |
C19 | C10 | S3 | 121.8° | 121.8° |
C19 | C10 | CL1 | 122.1° | 122.1° |
C10 | C19 | H19 | 127.6° | 127.6° |
S3 | C10 | CL1 | 116.0° | 116.0° |
H221 | C22 | H222 | 109.0° | 109.0° |
H241 | C24 | H242 | 105.9° | 106.0° |
H201 | C20 | H202 | 105.7° | 105.7° |
H341 | C34 | H342 | 109.0° | 109.0° |
Dihedrals
First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
F32 | C17 | C11 | C16 | 178.6° | 178.6° |
F32 | C17 | C11 | C9 | 178.7° | 178.7° |
F32 | C17 | C16 | C28 | 178.4° | 178.4° |
F32 | C17 | C16 | N15 | 1.8° | 1.8° |
F32 | C17 | C11 | H11 | 1.3° | 1.3° |
C17 | C11 | C9 | H11 | 180.0° | 180.0° |
C17 | C11 | C9 | N1 | 178.8° | 178.8° |
C17 | C11 | C9 | C26 | 0.1° | 0.1° |
C11 | C17 | C16 | C28 | 0.2° | 0.2° |
C11 | C17 | C16 | N15 | 179.6° | 179.6° |
C16 | C17 | C11 | C9 | 0.1° | 0.1° |
C17 | C16 | C28 | C26 | 0.6° | 0.6° |
C17 | C16 | C28 | N15 | 179.8° | 179.8° |
C17 | C16 | N15 | C14 | 64.3° | 64.3° |
C16 | C17 | C11 | H11 | 179.9° | 179.9° |
C17 | C16 | C28 | H28 | 179.4° | 179.4° |
C17 | C16 | N15 | H15 | 115.7° | 115.8° |
C11 | C9 | N1 | C26 | 178.8° | 178.8° |
C11 | C9 | N1 | C21 | 108.7° | 108.7° |
C11 | C9 | N1 | C8 | 84.3° | 84.3° |
C11 | C9 | C26 | C28 | 0.3° | 0.3° |
C11 | C9 | C26 | H26 | 179.7° | 179.7° |
C9 | N1 | C21 | C8 | 166.5° | 166.5° |
C9 | N1 | C21 | C29 | 178.0° | 178.0° |
C9 | N1 | C8 | C23 | 178.3° | 178.3° |
C9 | N1 | C8 | O25 | 10.5° | 10.5° |
N1 | C9 | C26 | C28 | 179.1° | 179.1° |
N1 | C9 | C11 | H11 | 1.2° | 1.2° |
N1 | C9 | C26 | H26 | 0.9° | 0.9° |
C9 | N1 | C21 | H21 | 2.0° | 2.0° |
C26 | C9 | N1 | C21 | 72.5° | 72.5° |
C26 | C9 | N1 | C8 | 94.5° | 94.5° |
C9 | C26 | C28 | H26 | 180.0° | 180.0° |
C9 | C26 | C28 | C16 | 0.7° | 0.7° |
C26 | C9 | C11 | H11 | 179.9° | 179.9° |
C9 | C26 | C28 | H28 | 179.3° | 179.3° |
N1 | C21 | C29 | H21 | 180.0° | 180.0° |
N1 | C21 | C29 | C30 | 7.0° | 7.0° |
C21 | N1 | C8 | C23 | 11.4° | 11.4° |
C21 | N1 | C8 | O25 | 177.4° | 177.4° |
N1 | C21 | C29 | H29 | 173.0° | 173.0° |
C8 | N1 | C21 | C29 | 11.5° | 11.5° |
N1 | C8 | C23 | C30 | 6.2° | 6.2° |
N1 | C8 | C23 | O25 | 171.2° | 171.2° |
C8 | N1 | C21 | H21 | 168.5° | 168.5° |
N1 | C8 | C23 | H23 | 173.8° | 173.8° |
C21 | C29 | C30 | H29 | 180.0° | 180.0° |
C21 | C29 | C30 | C23 | 2.1° | 2.1° |
C21 | C29 | C30 | H30 | 177.9° | 177.9° |
C29 | C30 | C23 | H30 | 180.0° | 180.0° |
C29 | C30 | C23 | C8 | 1.6° | 1.6° |
C30 | C29 | C21 | H21 | 173.0° | 173.0° |
C29 | C30 | C23 | H23 | 178.4° | 178.4° |
C30 | C23 | C8 | H23 | 180.0° | 180.0° |
C30 | C23 | C8 | O25 | 177.4° | 177.4° |
C23 | C30 | C29 | H29 | 177.9° | 177.9° |
C8 | C23 | C30 | H30 | 178.4° | 178.4° |
O25 | C8 | C23 | H23 | 2.6° | 2.6° |
C26 | C28 | C16 | H28 | 180.0° | 180.0° |
C26 | C28 | C16 | N15 | 179.2° | 179.2° |
C28 | C16 | N15 | C14 | 115.6° | 115.6° |
C16 | C28 | C26 | H26 | 179.3° | 179.3° |
C28 | C16 | N15 | H15 | 64.5° | 64.4° |
C16 | N15 | C14 | H15 | 180.0° | 180.0° |
C16 | N15 | C14 | O27 | 4.6° | 4.6° |
C16 | N15 | C14 | C22 | 175.9° | 175.9° |
N15 | C16 | C28 | H28 | 0.8° | 0.8° |
N15 | C14 | O27 | C22 | 179.5° | 179.5° |
N15 | C14 | C22 | N4 | 12.5° | 12.5° |
N15 | C14 | C22 | H221 | 132.5° | 132.5° |
N15 | C14 | C22 | H222 | 107.7° | 107.7° |
O27 | C14 | C22 | N4 | 167.0° | 167.0° |
O27 | C14 | N15 | H15 | 175.4° | 175.4° |
O27 | C14 | C22 | H221 | 47.0° | 47.0° |
O27 | C14 | C22 | H222 | 72.7° | 72.7° |
C14 | C22 | N4 | H221 | 120.0° | 120.0° |
C14 | C22 | N4 | H222 | 120.2° | 120.2° |
C14 | C22 | N4 | C20 | 74.3° | 74.3° |
C14 | C22 | N4 | C15 | 157.0° | 157.0° |
C22 | C14 | N15 | H15 | 4.1° | 4.1° |
C14 | C22 | H221 | H222 | 120.3° | 120.3° |
C24 | C13 | C20 | N7 | 112.7° | 112.7° |
C24 | C13 | C20 | H13 | 124.7° | 124.7° |
C24 | C13 | N7 | H13 | 124.6° | 124.6° |
C13 | C24 | C15 | H241 | 120.0° | 120.0° |
C13 | C24 | C15 | H242 | 121.8° | 121.7° |
C24 | C13 | C20 | N4 | 1.0° | 1.0° |
C13 | C24 | C15 | N4 | 34.8° | 34.8° |
C13 | C24 | C15 | C34 | 84.9° | 84.9° |
C24 | C13 | N7 | C5 | 170.9° | 170.9° |
C13 | C24 | H241 | H242 | 121.9° | 121.9° |
C24 | C13 | C20 | H201 | 119.0° | 119.0° |
C24 | C13 | C20 | H202 | 122.9° | 122.9° |
C24 | C13 | N7 | H7 | 9.1° | 9.1° |
C13 | C24 | C15 | HA | 156.7° | 156.7° |
C20 | C13 | N7 | H13 | 122.0° | 122.0° |
C20 | C13 | C24 | C15 | 20.9° | 20.9° |
C13 | C20 | N4 | C22 | 155.2° | 155.2° |
C13 | C20 | N4 | H201 | 120.0° | 120.0° |
C13 | C20 | N4 | H202 | 121.9° | 121.9° |
C13 | C20 | N4 | C15 | 24.1° | 24.1° |
C20 | C13 | N7 | C5 | 75.7° | 75.7° |
C20 | C13 | C24 | H241 | 99.1° | 99.0° |
C20 | C13 | C24 | H242 | 142.7° | 142.7° |
C13 | C20 | H201 | H202 | 122.0° | 122.0° |
C20 | C13 | N7 | H7 | 104.3° | 104.3° |
N7 | C13 | C24 | C15 | 137.3° | 137.3° |
N7 | C13 | C20 | N4 | 111.7° | 111.7° |
C13 | N7 | C5 | H7 | 180.0° | 180.0° |
C13 | N7 | C5 | O24 | 2.7° | 2.7° |
C13 | N7 | C5 | C2 | 177.9° | 177.9° |
N7 | C13 | C24 | H241 | 17.3° | 17.3° |
N7 | C13 | C24 | H242 | 100.9° | 101.0° |
N7 | C13 | C20 | H201 | 128.3° | 128.3° |
N7 | C13 | C20 | H202 | 10.2° | 10.2° |
C24 | C15 | N4 | C22 | 169.6° | 169.6° |
C24 | C15 | N4 | C20 | 37.1° | 37.1° |
C24 | C15 | N4 | C34 | 117.2° | 117.2° |
C24 | C15 | N4 | HA | 124.2° | 124.2° |
C24 | C15 | C34 | O33 | 177.5° | 177.5° |
C24 | C15 | C34 | HA | 124.7° | 124.7° |
C15 | C24 | C13 | H13 | 100.7° | 100.7° |
C15 | C24 | H241 | H242 | 121.9° | 121.9° |
C24 | C15 | C34 | H341 | 57.5° | 57.5° |
C24 | C15 | C34 | H342 | 62.3° | 62.3° |
C22 | N4 | C20 | C15 | 131.0° | 131.0° |
C22 | N4 | C15 | C34 | 52.4° | 52.4° |
N4 | C22 | H221 | H222 | 120.3° | 120.3° |
C22 | N4 | C20 | H201 | 35.1° | 35.1° |
C22 | N4 | C20 | H202 | 83.0° | 83.0° |
C22 | N4 | C15 | HA | 66.2° | 66.2° |
C20 | N4 | C15 | C34 | 80.1° | 80.1° |
C20 | N4 | C22 | H221 | 45.7° | 45.7° |
C20 | N4 | C22 | H222 | 165.5° | 165.5° |
N4 | C20 | C13 | H13 | 125.7° | 125.7° |
N4 | C20 | H201 | H202 | 122.0° | 122.0° |
C20 | N4 | C15 | HA | 161.3° | 161.3° |
N4 | C15 | C34 | O33 | 64.8° | 64.8° |
N4 | C15 | C34 | HA | 122.6° | 122.6° |
C15 | N4 | C22 | H221 | 83.0° | 83.0° |
C15 | N4 | C22 | H222 | 36.7° | 36.7° |
N4 | C15 | C24 | H241 | 85.2° | 85.2° |
N4 | C15 | C24 | H242 | 156.6° | 156.5° |
C15 | N4 | C20 | H201 | 95.9° | 95.9° |
C15 | N4 | C20 | H202 | 146.0° | 146.0° |
N4 | C15 | C34 | H341 | 55.2° | 55.2° |
N4 | C15 | C34 | H342 | 175.0° | 175.0° |
O33 | C34 | C15 | H341 | 120.0° | 120.0° |
O33 | C34 | C15 | H342 | 120.2° | 120.2° |
O33 | C34 | C15 | HA | 57.8° | 57.8° |
O33 | C34 | H341 | H342 | 120.2° | 120.2° |
C34 | C15 | C24 | H241 | 155.1° | 155.1° |
C34 | C15 | C24 | H242 | 36.8° | 36.8° |
C15 | C34 | O33 | H33 | 43.9° | 43.9° |
C15 | C34 | H341 | H342 | 120.3° | 120.2° |
N7 | C5 | O24 | C2 | 179.4° | 179.4° |
N7 | C5 | C2 | C12 | 17.7° | 17.7° |
N7 | C5 | C2 | S3 | 164.7° | 164.7° |
C5 | N7 | C13 | H13 | 46.3° | 46.3° |
O24 | C5 | C2 | C12 | 162.9° | 162.9° |
O24 | C5 | C2 | S3 | 14.7° | 14.7° |
O24 | C5 | N7 | H7 | 177.3° | 177.3° |
C5 | C2 | C12 | S3 | 177.5° | 177.5° |
C5 | C2 | C12 | C19 | 179.7° | 179.7° |
C5 | C2 | S3 | C10 | 178.5° | 178.5° |
C2 | C5 | N7 | H7 | 2.1° | 2.1° |
C5 | C2 | C12 | H12 | 0.3° | 0.3° |
C2 | C12 | C19 | H12 | 180.0° | 180.0° |
C2 | C12 | C19 | C10 | 2.9° | 2.9° |
C12 | C2 | S3 | C10 | 0.5° | 0.5° |
C2 | C12 | C19 | H19 | 177.2° | 177.2° |
S3 | C2 | C12 | C19 | 2.2° | 2.2° |
C2 | S3 | C10 | C19 | 1.4° | 1.4° |
C2 | S3 | C10 | CL1 | 178.7° | 178.7° |
S3 | C2 | C12 | H12 | 177.8° | 177.8° |
C12 | C19 | C10 | H19 | 180.0° | 180.0° |
C12 | C19 | C10 | S3 | 2.7° | 2.7° |
C12 | C19 | C10 | CL1 | 179.8° | 179.8° |
C19 | C10 | S3 | CL1 | 177.3° | 177.3° |
C10 | C19 | C12 | H12 | 177.2° | 177.1° |
S3 | C10 | C19 | H19 | 177.3° | 177.3° |
CL1 | C10 | C19 | H19 | 0.2° | 0.2° |
H26 | C26 | C28 | H28 | 0.7° | 0.7° |
H21 | C21 | C29 | H29 | 7.0° | 7.0° |
H29 | C29 | C30 | H30 | 2.1° | 2.1° |
H30 | C30 | C23 | H23 | 1.5° | 1.5° |
H13 | C13 | C24 | H241 | 139.3° | 139.4° |
H13 | C13 | C24 | H242 | 21.1° | 21.1° |
H13 | C13 | C20 | H201 | 5.7° | 5.7° |
H13 | C13 | C20 | H202 | 112.4° | 112.4° |
H13 | C13 | N7 | H7 | 133.7° | 133.7° |
H241 | C24 | C15 | HA | 36.8° | 36.8° |
H242 | C24 | C15 | HA | 81.5° | 81.5° |
HA | C15 | C34 | H341 | 177.8° | 177.8° |
HA | C15 | C34 | H342 | 62.4° | 62.4° |
H33 | O33 | C34 | H341 | 163.9° | 163.9° |
H33 | O33 | C34 | H342 | 76.3° | 76.3° |
H12 | C12 | C19 | H19 | 2.8° | 2.9° |