SYBYL原子类型及其含义
原子类型 | 含义 | 中文翻译 |
---|---|---|
C.3 | sp3 carbon | sp3杂化碳原子 |
C.2 | sp2 carbon | sp2杂化碳原子 |
C.1 | sp carbon | sp杂化碳原子 |
C.ar | aromatic carbon | 芳香碳原子 |
C.cat | carbocation,used only in a guadinium group | 碳正离子化,仅在胍基团中使用 |
N.4 | sp3 positively charged nitrogen | sp3带正电荷氮原子 |
N.3 | sp3 nitrogen | sp3杂化氮原子 |
N.2 | sp2 nitrogen | sp2杂化氮原子 |
N.1 | sp nitrogen | sp杂化氮原子 |
N.ar | aromatic nitrogen | 芳香氮原子 |
N.am | amide nitrogen | 酰胺氮原子 |
N.pl3 | trigonal planar nitrogen | 三角平面氮 |
O.3 | sp3 oxygen | sp3杂化氧原子 |
O.2 | sp2 oxygen | sp2杂化氧原子 |
O.CO2 | oxygen in carboxylate or phosphate group | 羧酸根或磷酸根中的氧 |
S.3 | sp3 sulfur | sp3杂化硫原子 |
S.2 | sp2 sulfur | sp2杂化硫原子 |
S.O | sulfoxide sulfur | 亚砜硫 |
S.O2 | sulfone sulfur | 砜硫 |
P.3 | sp3 phosphorous | sp3磷原子 |
LP | lone pair | 孤对电子 |
Du | dummy | |
Du.c | dummy with the weight of carbon | |
H.spc | hydrogen in SPC water model | SPC水模型氢原子 |
O.spc | oxygen in SPC water model | SPC水模型氧原子 |
H.t3p | hydrogen in T3P water model | T3P水模型氢原子 |
O.t3p | oxygen in T3P water model | T3P水模型氧原子 |
ANY | any atom | 任意原子 |
HEV | heavy(non H) atom | 非氢重原子 |
HET | heteroatom(N,O,S,P) | N,O,S,P杂原子 |
HAL | halogen | 卤素 |
H | hydrogen | 氢 |
Na | sodium | 钠 |
K | potassium | 钾 |
Mg | magnesium | 镁 |
Ca | calcium | 钙 |
Li | lithium | 锂 |
Al | aluminum | 铝 |
Br | bromine | 溴 |
Cl | chlorine | 氯 |
F | fluorine | 氟 |
I | iodine | 碘 |
Si | silicon | 硅 |
Se | selenium | 硒 |
Fe | iron | 铁 |
Cu | copper | 铜 |
Zn | zinc | 锌 |
Sn | tin | 锡 |
Mo | molybdenum | 钼 |
Mn | manganese | 锰 |
Cr.oh | hydroxy chromium | 羟基铬 |
Cr.th | chromium | 铬 |
Co.oh | hydroxy cobalt | 羟基钴 |