#   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