Mercurial > repos > marcel > caddsuite_mac10_6
diff CADDSuite-1.6/data/OpenBabel/torlib.txt @ 10:eda78e0f5df6 draft default tip
Deleted selected files
| author | marcel |
|---|---|
| date | Sun, 30 Nov 2014 03:46:08 -0500 |
| parents | 488032d372e1 |
| children |
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--- a/CADDSuite-1.6/data/OpenBabel/torlib.txt Sat Dec 15 13:16:40 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,224 +0,0 @@ -############################################################################## -# # -# Open Babel file: torlib.txt # -# # -# Copyright (c) 1998-2001 by OpenEye Scientific Software, Inc. # -# Some portions Copyright (c) 2001-2005 by Geoffrey R. Hutchison # -# Part of the Open Babel package, under the GNU General Public License (GPL)# -# # -# First three lines represent: (used by rotor.cpp::OBRotorRules # -# Hybridization pair (atom types around a rotatable bond) # -# followed by a list of default bond rotation angles (in degrees) # -# # -# Later lines should specify: # -# * A SMARTS pattern for the rotor rule # -# * A set of 4 "reference atoms" (as integers, numbered from 1 # -# in the specified SMARTS pattern # -# * At least one torsion value (in degrees) # -# * Optionally ending with "Delta" and a delta value # -# (i.e., the resolution of a dihedral step # -# # -# SMARTS rules will be attempted first, then hybridization # -# # -############################################################################## - -SP3-SP3 60.0 -60.0 180.0 -SP2-SP2 0.0 180.0 -30.0 30.0 150.0 -150.0 -SP3-SP2 0.0 30.0 -30.0 60.0 -60.0 120.0 -120.0 -150.0 150.0 180.0 -90.0 90.0 - -# Many of these rules came from the Supporting Information -# from Irwin, et. al., J. Med. Chem. (2006) 49(23) 6789-6801 - -#polysaccaride bridges -O@[CD3]O[CD3]([#1])@C 2 3 4 5 0.0 30.0 -30.0 180.0 -O@[CD3]([#1])O[CD3]([#1])@C 3 2 4 5 0.0 30.0 -30.0 180.0 - -#acids -[OD1]~C(~[OD1])[CX4](*)* 1 2 4 5 30.0 -30.0 -60.0 60.0 90.0 -90.0 0.0 180.0 -[a]cC([OD1])=O 1 2 3 4 0.0 20.0 -20.0 -[OD1]C(=O)[CD2]C 1 2 4 5 0.0 45.0 90.0 - -#sulfonamides -NS(=O)(=O)c1[cD2][cD2]a[cD2][cD2]1 1 2 5 6 90.0 -c([aD2])S(=O)(=O)[ND2][CD2] 1 3 6 7 60.0 -60.0 -O=S(=O)N[CX4D3]* 2 4 5 6 -90.0 90.0 120.0 -120.0 -O=S(=O)N[CX4D2]* 2 4 5 6 -90.0 90.0 120.0 -120.0 -[c]S(=O)(=O)NC 1 2 5 6 -70.0 70.0 90.0 -90.0 50.0 -50.0 -*=*-S(=O)(=O)C 1 2 3 6 90.0 -90.0 60.0 -60.0 -O=S(=O)N[CH2] 1 2 4 5 -60.0 60.0 180.0 0.0 30.0 -30.0 -[aD2]c([aD2])S(=O)(=O)[ND2^3] 1 2 4 7 90.0 -90.0 120.0 -120.0 60.0 -60.0 -[aD2]c([aD3])S(=O)(=O)[ND2^3] 1 2 4 7 80.0 -80.0 110.0 -110.0 -[aD3]c([aD3])S(=O)(=O)[ND2^3] 1 2 4 7 70.0 -70.0 110.0 -110.0 -[aD2]c([aD2])S(=O)(=O)[CD2^3] 1 2 4 7 90.0 -90.0 110.0 -110.0 70.0 -70.0 -[a]cS(=O)(=O)[C,N] 1 2 3 6 60.0 -60.0 90.0 -90.0 120.0 -120.0 0.0 180.0 -aS(=O)(=O)[ND2]a 1 2 5 6 90.0 -90.0 -aaNS(=O)(=O) 1 2 3 4 90.0 -90.0 - -#sulfone -O=S(=O)[CD2][CD3][#1] 2 4 5 6 30.0 -30.0 - -#hydrazides -[O,S]=C[ND2][ND2] 1 2 3 4 0.0 180.0 -[O,S]=C[ND2][ND2]-,=* 2 3 4 5 180.0 90.0 -90.0 - -#cyclopropyl-ketones -O=CC1([#1])[CD2][CD2]1 1 2 3 4 180.0 -O=CC1([#1])CC1 1 2 3 4 180.0 160.0 -160.0 0.0 20.0 -20.0 -O=CC1([*])CC1 1 2 3 4 180.0 160.0 -160.0 0.0 120.0 -120.0 90.0 -90.0 30.0 -30.0 - -#epoxy-ketone -O=C([*D2])C1([#1])O[CD2,CD3]1 1 2 4 5 0.0 180.0 - -#opposite end of tert amide -O=C([ND3])[CD2]* 1 2 4 5 0.0 30.0 -30.0 100.0 -100.0 80.0 -80.0 -O=C([CD3^3])[CD2]* 1 2 4 5 0.0 30.0 -30.0 -O=C([ND3])[CD3][#1] 1 2 4 5 180.0 150.0 -150.0 120.0 -120.0 - -#misc -[CD2]C(=O)[ND2]-!@[CD3][#1] 2 4 5 6 0.0 30.0 -30.0 60.0 -60.0 180.0 -[cD2]c([cD2])-!@[CD2^3][CD3^3] 1 2 4 5 90.0 -90.0 70.0 -70.0 110.0 -110.0 -c[CD2][ND3](C)c 1 2 3 4 90.0 -90.0 60.0 -60.0 120.0 -120.0 - -#carbonyls -O=CC=O 1 2 3 4 180.0 0.0 120.0 -120.0 90.0 -90.0 -C=CC=O 1 2 3 4 0.0 180.0 20.0 -20.0 160.0 -160.0 -O=C[CD2][ND2] 1 2 3 4 0.0 -30.0 30.0 150.0 -150.0 180.0 -O=C[CD2]C=O 1 2 3 4 0.0 -30.0 30.0 60.0 -60.0 130.0 -130.0 -O=C(c)[ND2][CD3][#1] 2 4 5 6 0.0 -30.0 30.0 -O=C[ND2][CD3]* 2 3 4 5 20.0 -20.0 120 -120.0 60.0 -60.0 0.0 -O=CN[CD2]* 2 3 4 5 180.0 150.0 -150.0 -120.0 120.0 0.0 30.0 -30.0 -O=Ccc[OD1] 1 2 3 4 0.0 180.0 90.0 -90.0 30.0 -30.0 -O=C[CD4][CD1] 1 2 3 4 0.0 30.0 -30.0 60.0 -60.0 120.0 -120.0 -O=C[CD3][OD1] 1 2 3 4 0.0 30.0 -30.0 60.0 -60.0 120.0 -120.0 -O=C[CD2][CD1] 1 2 3 4 0.0 30.0 -30.0 60.0 -60.0 90.0 -90.0 120.0 -120.0 -O=C[CD3][#1] 1 2 3 4 0.0 30.0 -30.0 180.0 -#O=C[CD3]* 1 2 3 4 0.0 90.0 -90.0 30.0 -30.0 -120.0 120.0 60.0 -60.0 - -#amidene and guanidine -[aD3]cC(~[ND1])~[ND1] 1 2 3 4 0.0 30.0 -[a]cC(~[ND1])~[ND1] 1 2 3 4 0.0 30.0 -*[ND2]~C(~[ND1])~[ND1] 1 2 3 4 0.0 30.0 -[CD2][CD2][ND2]~C(~[ND1])~[ND1] 1 2 3 4 -70.0 70.0 90.0 -90.0 110.0 -110.0 - -#ether -aCO[CD2] 1 2 3 4 180.0 100.0 -100.0 - -#isoprene -C=C[CX4D2]* 1 2 3 4 0.0 180.0 90.0 -90.0 60.0 -60.0 30.0 -30.0 -C=Cc[a] 1 2 3 4 0.0 90.0 -90.0 180.0 30.0 -30.0 150.0 -150.0 - -#aryl secondary amines -[aD2]c([aD2])[ND2][CD2] 1 2 4 5 0.0 180.0 -[aD2]c([aD3])[ND2][CD2] 1 2 4 5 0.0 -[aD2]c([aD2])[ND2][CD1] 1 2 4 5 0.0 90.0 -90.0 180.0 -ac[ND2][CD2] 1 2 3 4 90.0 -90.0 160.0 -160.0 20.0 -20.0 - -#aromatic subtituents -[aD3]c([aD3])[CD2]C 1 2 4 5 90.0 -90.0 60.0 -60.0 120.0 -120.0 -[aD2]c([aD2])[ND3]([CD1])[CD2] 1 2 4 5 0.0 180.0 -[aD3][c,n]([aD2])[C^3D3][#1] 1 2 4 5 0.0 -30.0 30.0 60.0 -60.0 160.0 -160.0 -a[CD2X4][ND3^3]* 1 2 3 4 60.0 -60.0 180.0 160.0 -160.0 90.0 -90.0 120.0 -120.0 -an[CD2X4][CD1] 1 2 3 4 90.0 -90.0 -[aD3]c([aD2])C(=O)[C^3] 1 2 4 5 0.0 20.0 -20.0 150.0 -150.0 180.0 -[aD3]c([aD2])O[CD2] 1 2 3 4 180.0 -a[ND2][CD2X4][CD2X4] 1 2 3 4 180.0 160.0 -160.0 80.0 -80.0 60.0 -60.0 -[ND1]C(=O)c([aD3]) 1 2 4 5 0.0 180.0 30.0 -30.0 150.0 -150.0 -[aD2]c([aD2])c([aD2])[aD2] 1 2 4 5 -150.0 -30.0 30.0 150.0 -[a]c[CD2][*D2] 1 2 3 4 -90.0 90.0 180.0 0.0 30.0 -30.0 150.0 -150.0 -[a]cC(=O)c[a] 1 2 3 4 -150.0 -30.0 0.0 30.0 150.0 180.0 -[a]cC(=O)[*D2] 1 2 3 4 0.0 180.0 30.0 -30.0 150.0 -150.0 -[a]cOC 1 2 3 4 0.0 180.0 30.0 -30.0 150.0 -150.0 - -#borderline low-res -[CD2]C(=O)[ND2][CD3][#1] 2 4 5 6 90.0 -90.0 60.0 -60.0 120.0 -120.0 - -#conjugated substituents -a[CD2]C=* 1 2 3 4 150.0 -150.0 180.0 30.0 -30.0 0.0 -C=CC=C 1 2 3 4 0.0 180.0 30.0 -30.0 150.0 -150.0 60.0 -60.0 120.0 -120.0 -cO[CD2]* 1 2 3 4 0.0 30.0 -30.0 60.0 -60.0 90.0 -90.0 180.0 -C=N[ND2]*=,:* 2 3 4 5 0.0 30.0 -30.0 150.0 -150.0 180.0 -c[CD2][ND2]c 1 2 3 4 60.0 -60.0 80.0 -80.0 180.0 -C=[CD3][ND3]* 1 2 3 4 30.0 -30.0 60.0 -60.0 90.0 -90.0 0.0 180.0 - -#ureas -[ND2]C(=O)Nc[nD2] 2 4 5 6 0.0 180.0 -[ND2]C(=O)[ND2]* 1 2 4 5 0.0 180.0 - -#carbamates -C[ND2]C(=O)O 1 2 3 4 0.0 180.0 -[ND2]C(=O)OC 3 2 4 5 0.0 -OC(=O)N* 3 2 4 5 0.0 20.0 -20.0 120.0 -120.0 160.0 -160.0 180.0 - -#piperidine amide -O=CN1[CD2][CD2][CD2][CD2][CD2]1 1 2 3 4 0.0 - -#amides and esters -[*D2]C(=O)O[CD3][#1] 2 4 5 6 0.0 30.0 -30.0 -[OD2]C(=O)[CD2][CD2^3] 3 2 4 5 0.0 30.0 -30.0 120.0 -120.0 180.0 -[O,SD1]=C(C)[ND2]C=[O,S] 1 2 4 5 0.0 180.0 -[O,SD1]=C(C)[ND2][#7,#8]=* 1 2 4 5 0.0 180.0 -[O,SD1]=C(C)[ND2]N 1 2 4 5 0.0 180.0 -[O,SD1]=C(C)cn 1 2 4 5 0.0 180.0 -[O,SD1]=C([#6])[ND2]* 1 2 4 5 0.0 20.0 -20.0 -[O,SD1]=C[ND2]* 1 2 3 4 0.0 20.0 -20.0 180 -O=C[ND3][CD3X4][#1] 2 3 4 5 0.0 180.0 20.0 -20.0 -O=CNc([aD2,aD3])[aD3] 2 3 4 5 20.0 -20.0 -90.0 90.0 60.0 -60.0 120.0 -120.0 0.0 -O=CNc[a] 2 3 4 5 -20.0 20.0 90.0 -90.0 -160.0 160.0 -O=C([CD2,CD3])O[CD2] 1 2 4 5 0.0 -O=C([CD1])O[CD1] 1 2 4 5 0.0 -[O,S]=CO[CD1] 1 2 3 4 0.0 20.0 -20.0 180.0 -O=CO[CD2][CD1] 2 3 4 5 0.0 180.0 -O=CO[CD2]* 2 3 4 5 180.0 60.0 0.0 -60.0 90.0 -90.0 -O=CO[CD3]* 2 3 4 5 120.0 -120.0 180.0 0.0 60.0 -60.0 -O=CO[CD4]* 2 3 4 5 -60.0 60.0 120.0 80.0 -80.0 -O=CO[CD3,CD4] 1 2 3 4 0.0 30.0 -30.0 60.0 -60.0 -O=CO* 1 2 3 4 0.0 30.0 -30.0 60.0 -60.0 -O=C[ND3]([*D3])[*D3] 1 2 3 4 20.0 -20.0 0.0 180 150.0 -150.0 -O=C[ND3]* 1 2 3 4 0.0 180.0 -CC[ND3](CC)[CD2,CD3]* 2 3 6 7 180.0 60.0 -60.0 120.0 -120.0 0.0 180.0 30.0 -30.0 -[a][CD2][CD2][ND3] 1 2 3 4 90.0 -90.0 180.0 60.0 -60.0 -[ND3]C(=O)[nD3]* 1 2 4 5 90.0 -90.0 60.0 -60.0 120.0 -120.0 -[CD2]OC(=O)[CD2][CD3] 4 3 5 6 0.0 150.0 -150.0 - -#t-butyl -C([CD1])([CD1])([CD1])c[a] 2 1 5 6 90.0 30.0 -**C([CD1])([CD1])[CD1] 1 2 3 4 180.0 150.0 - -#propyl -[CD1]C([CD1])([#1])[CD2]* 4 2 5 6 60.0 -60.0 - -#highly substituted alkane -#[CD2]C(=O)[ND2]-!@[CD3][#1] 2 4 5 6 -*[CD2X4][CD3X4]([#1])[CD3] 1 2 3 4 180.0 60.0 -60.0 40.0 -40.0 -c[CD2^3][CD3^3][#1] 1 2 3 4 180.0 60.0 -60.0 -[CD2^3][CD2^3][CD3^3][#1] 1 2 3 4 60.0 -60.0 180.0 30.0 -30.0 0.0 160.0 -160.0 120.0 -120.0 -[*D2][CD2][CRH]([*R])[*R] 1 2 3 4 30.0 -30.0 120.0 -120.0 150.0 -150.0 60.0 -60.0 180.0 0.0 -[*D2][CD2][CX4D3][*D2] 1 2 3 4 30.0 -30.0 120.0 -120.0 150.0 -150.0 60.0 -60.0 180.0 -*[CHD3][CH2D2]* 1 2 3 4 150.0 -150.0 60.0 -60.0 180.0 -90.0 90.0 0.0 30.0 -30.0 -[CD1]C([CD1])[CD2]* 1 2 4 5 60.0 -60.0 180.0 80.0 -80.0 30.0 -30.0 - -#long unsubstituted alkanes -[CD3][OD2][CD2][OD2] 1 2 3 4 60.0 -60.0 180.0 100.0 -100.0 -[CD1][CD2][CD2][*D2][*D2][*D2] 2 3 4 5 180.0 -[CD1][CD2][CD2][*D2][*D2][*D2] 1 2 3 4 180.0 -[*D2^3][*D2^3][*D2^3][*D2^3][*D2^3][*D2^3] 2 3 4 5 180.0 - -#nitro -[aD3]cN(~[OD1])~[OD1] 1 2 3 4 0.0 60.0 -60.0 -[a]cN(~[OD1])~[OD1] 1 2 3 4 0.0 - -#trifluoromethyl -**C(F)(F)F 1 2 3 4 0.0 - -#trichloromethyl -[a]cC(Cl)(Cl)Cl 1 2 3 4 0.0 - -#CSD SPECIFIC RULES -a[PD3](a)-[PD3](a)a 1 2 4 5 180.0 60.0 -60.0 -PPcc 1 2 3 4 60.0 -60.0 - -#phosphorus containing groups -#[OD1]~PO* 1 2 3 4 0.0 -30.0 30.0 -60.0 60.0 120.0 -120.0 -#[OD1]~P(~[OD1])(~[OD1])[OD2][CD2]* 2 5 6 7 0.0 60.0 120.0 180.0 -120.0 -60.0 -#S=POc 1 2 3 4 0.0 -60.0 60.0 90.0 -90.0 -#[a]cCP(c)(c)c 1 2 3 4 90.0 -90.0