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# File: struchk.aci
#
# Purpose: Contains parameters used to estimate the next
# position of a molecule to be available for
# deprotonation. One application is fixing the
# charges in structures preprocessed by STRUCHK.EXE
#
# The parameters are fitted to a set of reference
# structures taken from the following sources:
# March, Hollemann/Wiberg, Klumpp, CRC-Handbook
#
# augmented atoms considered acidic
41
"C"
"C(-A)"
"C(-A)(-A)"
"C(=A)"
"C(-A)(-A)(-A)"
"C(=A)(-A)"
"C(#A)"
"N"
"N(-A)"
"N(=A)"
"N(-A)(-A)"
"N+1"
"N+1(-A)"
"N+1(-A)(-A)"
"N+1(-A)(-A)(-A)"
"N-1(-A)"
"P"
"P(-A)"
"P(-A)(-A)"
"P(=A)(-A)"
"P+1"
"P+1(-A)"
"P+1(-A)(-A)"
"O"
"O(-A)"
"O+1"
"O+1(-A)"
"O+1(-A)(-A)"
"O+1(=A)"
"S"
"S+1"
"S(-A)"
"S+1(-A)"
"Se"
"Se(-A)"
"Te"
"Te(-A)"
"F"
"Cl"
"Br"
"I"
# charge increments, hlocal(symbol), halpha(symbol), hbeta(symbol), mult_inc
2
O -8.1 -5.9 -2.6 -0.0
A -8.4 -5.9 -2.6 -1.6
# element acidity factors, flocal(symbol), falpha(symbol), fbeta(symbol)
13
B 18.7 0.7 -0.4
C 18.7 -0.2 -0.4
N 16.7 -3.3 -2.6
O 10.3 -1.3 -2.0
F 4.7 0.7 -1.4
P 13.8 -1.7 -0.9
S 8.8 -0.9 -1.8
Se 5.1 -0.9 -1.0
Te 4.4 0.3 -1.0
Cl -0.2 -2.9 -1.0
Br -0.3 0.0 -1.0
I -0.4 2.5 -1.0
A 8.0 0.5 -1.0
# alpha condictivities, galpha(path)
8
"B(-B,C,N,O,F)" 0.8
"C(-B,C,N,O,F)" 0.8
"N(-B,C,N,O,F)" 0.5
"O(-B,C,N,O,F)" 0.1
"A(-B,C,N,O,F)" 0.9
"A(-A)" 0.6
"A(=A)" 0.8
"A(#A)" 1.9
# beta conductivities, gbeta(path)
10
"A(-B,C,N,O)(-A)" 0.3
"O(-A)(-A)" 0.5
"A(-A)(-A)" 1.5
"A(-B,C,N,O)(=A)" 2.0
"O(-A)(=A)" 1.7
"A(-A)(=A)" 0.8
"A(-A)(#A)" 1.6
"A(=A)(-A)" 0.0
"A(=A)(=A)" 1.3
"A(#A)(-A)" 1.6
# transformation polynom coefficient.
# transformation is pKa = 7+(x-7)*beta+((x-7)*alpha)^3
# alpha beta
0.2452 1.6358
# electronegativity used for relaxation process
# The carbon entry must!! be the first one.
103
C 2.55
N 3.04
O 3.44
F 3.98
P 2.19
S 2.58
Cl 3.16
As 2.18
Se 2.55
Br 2.96
Sb 2.05
Te 2.10
I 2.66
Si 1.90
H 2.20
He 0.00
Li 0.98
Be 1.57
B 2.04
Ne 0.00
Na 0.93
Mg 1.31
Al 1.61
Ar 0.00
K 0.82
Ca 1.00
Sc 1.36
Ti 1.54
V 1.63
Cr 1.66
Mn 1.55
Fe 1.83
Co 1.88
Ni 1.91
Cu 1.90
Zn 1.65
Ga 1.81
Ge 2.01
Kr 0.00
Rb 0.82
Sr 0.95
Y 1.22
Zr 1.33
Nb 1.60
Mo 2.16
Tc 1.90
Ru 2.20
Rh 2.28
Pd 2.20
Ag 1.93
Cd 1.69
In 1.78
Sn 1.96
Xe 0.00
Cs 0.79
Ba 0.89
La 1.10
Ce 1.12
Pr 1.13
Nd 1.14
Pm 1.20
Sm 1.17
Eu 1.20
Gd 1.20
Tb 1.20
Dy 1.22
Ho 1.23
Er 1.24
Tm 1.25
Yb 1.10
Lu 1.27
Hf 1.30
Ta 1.50
W 2.36
Re 1.90
Os 2.20
Ir 2.20
Pt 2.28
Au 2.54
Hg 2.00
Tl 2.04
Pb 2.33
Bi 2.02
Po 2.00
At 2.20
Rn 0.00
Fr 0.70
Ra 0.90
Ac 1.10
Th 1.30
Pa 1.50
U 1.38
Np 1.36
Pu 1.28
Am 1.30
Cm 1.30
Bk 1.30
Cf 1.30
Es 1.30
Fm 1.30
Md 0.00
No 0.00
Lr 0.00
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