-
Notifications
You must be signed in to change notification settings - Fork 24
/
geostd_ener_lib.cif
46 lines (46 loc) · 1.65 KB
/
geostd_ener_lib.cif
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
data_energy
#
loop_
_lib_atom.type
_lib_atom.weight
_lib_atom.hb_type
_lib_atom.vdw_radius
_lib_atom.vdwh_radius
_lib_atom.ion_radius
_lib_atom.element
_lib_atom.valency
_lib_atom.sp
_lib_atom.vdw_radius_neutron
#
# _type atomic chemical type
# _weight atomic weight
# _hb_type donnor/acceptor's type:
# N=neither
# D=donnor
# A=acceptor
# B=both
# H=hydrogen candidate to hydrogen bonding
# _vdw_radius Van-Der-Waals radius
# _vdwh_radius Van-Der-Waals radius for atom+H
# Ionic radii for most of the atoms without hydrogens are
# http://www.webelements.com/webelements/elements/text/radii/N.html
#
# or
# Chemstry of the elements by Greenwood and Earnshaw
# VDW radii of carbon atoms with hydrogen have been taken from paper
# Li and Nussinov, Proteins, 32 111-127 (1998)
#
# Oxygen values changed to match Molprobity
#
OS 15.99940 A 1.40 1.50 1.28 O 2 2 .
O 15.99940 A 1.40 1.50 1.28 O 2 2 .
O2 15.99940 A 1.40 1.50 1.28 O 2 3 .
OH1 15.99940 B 1.40 1.50 1.28 O 2 3 .
OH2 15.99940 B 1.40 1.50 1.28 O 2 3 .
OHA 15.99940 B 1.40 1.50 1.28 O 2 3 .
OHB 15.99940 B 1.40 1.50 1.28 O 2 3 .
OHC 15.99940 B 1.40 1.50 1.28 O 2 3 .
OC2 15.99940 A 1.40 1.50 1.28 O 2 2 .
OC 15.99940 A 1.40 1.50 1.28 O 2 2 .
OP 15.99940 A 1.40 1.50 1.28 O 2 2 .
OB 15.99940 A 1.40 1.50 1.28 O 2 2 .