?? atom_def
字號:
# Data cited from the Tripos force field as implemented in SYBYL 6.3
# The 1st column: numeric ID
# The 2nd column: atom type symbol
# The 3rd column: van der Waals radius
# The 4th column: van der Walls epsilon value
# The 5th column: atomic weight
# The 6th column: description
#
1 C.3 1.7 0.107 12 carbon sp3
2 C.2 1.7 0.107 12 carbon sp2
3 C.1 1.7 0.107 12 carbon sp
4 C.cat 1.7 0.107 12 carbocation (C+) used in guadinium
5 C.ar 1.7 0.107 12 carbon aromatic
6 H 1.00 0.042 1 hydrogen
7 N.4 1.55 0.095 14 nitrogen sp3 positively charged
8 N.3 1.55 0.095 14 nitrogen sp3
9 N.2 1.55 0.095 14 nitrogen sp2
10 N.1 1.55 0.095 14 nitrogen sp
11 N.ar 1.55 0.095 14 nitrogen aromatic
12 N.pl3 1.55 0.095 14 nitrogen trigonal planar
13 N.am 1.55 0.095 14 nitrogen amide
14 O.3 1.52 0.116 16 oxygen sp3
15 O.2 1.52 0.116 16 oxygen sp2
16 O.co2 1.52 0.116 16 oxygen in carboxylate and phosphate
17 P.3 1.8 0.314 31 phosphorous sp3
18 S.3 1.8 0.314 32 sulfur sp3
19 S.2 1.8 0.314 32 sulfur sp2
20 S.o 1.7 0.314 32 sulfoxide sulfur
21 S.o2 1.7 0.314 32 sulfone sulfur
22 F 1.47 0.109 19 fluorine
23 Cl 1.75 0.314 35 chlorine
24 Br 1.85 0.434 80 bromine
25 I 1.98 0.623 127 iodine
26 Du 0 0.000 0 dummy atom
27 Un 0 0.000 0 unknown atom
28 H.spc 1.00 0.042 1 seed hydrogen
#
# Notice: the VDW radius of hydrogen has been changed from original 1.5 to
# current 1.0 to reproduce reasonable conformations
#
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