--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/CADDSuite-1.0.1/data/OpenBabel/torlib.txt	Tue Nov 15 10:53:16 2011 -0500
@@ -0,0 +1,224 @@
+##############################################################################
+#                                                                            #
+#                       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