diff --git a/polyply/data/oplsaaLigParGen/PVA_CHter.oplsaa.LigParGen.ff b/polyply/data/oplsaaLigParGen/PVA_CHter.oplsaa.LigParGen.ff new file mode 100644 index 00000000..c6f0615c --- /dev/null +++ b/polyply/data/oplsaaLigParGen/PVA_CHter.oplsaa.LigParGen.ff @@ -0,0 +1,220 @@ +[ moleculetype ] +PVA 3 +[ atoms ] + 1 opls_135 1 PVA C01 1 -0.2549 12.0110 + 2 opls_135 1 PVA C02 2 0.0816 12.0110 + 3 opls_154 1 PVA O03 3 -0.5880 15.9990 + 4 opls_140 1 PVA H04 4 0.1060 1.0080 + 5 opls_140 1 PVA H05 5 0.1060 1.0080 + 6 opls_140 1 PVA H06 6 0.1406 1.0080 + 7 opls_004 1 PVA H07 7 0.4087 1.0080 +[ bonds ] + 2 1 1 0.1529 224262.400 + 3 2 1 0.1410 267776.000 + 4 1 1 0.1090 284512.000 + 5 1 1 0.1090 284512.000 + 6 2 1 0.1090 284512.000 + 7 3 1 0.0945 462750.400 +[ angles ] + 1 2 3 1 109.500 418.400 + 1 2 6 1 110.700 313.800 + 2 3 7 1 108.500 460.240 + 3 2 6 1 109.500 292.880 + 2 1 4 1 110.700 313.800 + 4 1 5 1 107.800 276.144 + 2 1 5 1 110.700 313.800 +[ dihedrals ] +[ dihedrals ] + 6 2 1 5 3 0.628 1.883 0.000 -2.510 -0.000 0.000 + 6 2 1 4 3 0.628 1.883 0.000 -2.510 -0.000 0.000 + 4 1 2 3 3 0.979 2.937 0.000 -3.916 -0.000 0.000 + 5 1 2 3 3 0.979 2.937 0.000 -3.916 -0.000 0.000 + 7 3 2 1 3 -0.444 3.833 0.728 -4.117 -0.000 0.000 + 7 3 2 6 3 0.736 2.209 0.000 -2.946 -0.000 0.000 +[ pairs ] + 3 4 1 + 3 5 1 + 1 7 1 + 4 6 1 + 5 6 1 + 6 7 1 +[ moleculetype ] +CH3a 3 +[ atoms ] + 1 opls_135 1 CH3a C1 1 -0.2397 12.0110 + 2 opls_140 1 CH3a H1 2 0.0799 1.0080 + 3 opls_140 1 CH3a H2 3 0.0799 1.0080 + 4 opls_140 1 CH3a H3 4 0.0799 1.0080 +[ bonds ] + 2 1 1 0.1090 284512.000 + 3 1 1 0.1090 284512.000 + 4 1 1 0.1090 284512.000 +[ angles ] + 3 1 4 1 107.800 276.144 + 2 1 3 1 107.800 276.144 + 2 1 4 1 107.800 276.144 +[ dihedrals ] +[ dihedrals ] +[ pairs ] +[ moleculetype ] +CH3b 3 +[ atoms ] + 1 opls_135 1 CH3b C1 1 -0.2814 12.0110 + 2 opls_140 1 CH3b H1 2 0.0938 1.0080 + 3 opls_140 1 CH3b H2 3 0.0938 1.0080 + 4 opls_140 1 CH3b H3 4 0.0938 1.0080 +[ bonds ] + 2 1 1 0.1090 284512.000 + 3 1 1 0.1090 284512.000 + 4 1 1 0.1090 284512.000 +[ angles ] + 2 1 4 1 107.800 276.144 + 2 1 3 1 107.800 276.144 + 3 1 4 1 107.800 276.144 +[ dihedrals ] +[ dihedrals ] +[ pairs ] +[link] +resname "PVA" +[ atoms ] +[ bonds ] + +C01 C02 1 0.1529 224262.400 {"comment":"intermonomer"} +[ angles ] + C01 C02 +C01 1 112.700 488.273 {"comment":"intermonomer"} + C02 +C01 +C02 1 112.700 488.273 {"comment":"intermonomer"} + C02 +C01 +H04 1 110.700 313.800 {"comment":"intermonomer"} + C02 +C01 +H05 1 110.700 313.800 {"comment":"intermonomer"} + O03 C02 +C01 1 109.500 418.400 {"comment":"intermonomer"} + +C01 C02 H06 1 110.700 313.800 {"comment":"intermonomer"} +[ dihedrals ] +[ dihedrals ] + +C02 +C01 C02 C01 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 {"comment":"intermonomer"} + +C02 +C01 C02 O03 3 -3.247 3.247 0.000 -0.000 -0.000 0.000 {"comment":"intermonomer"} + +H06 +C02 +C01 C02 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"} + H04 C01 C02 +C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"} + +H05 +C01 C02 C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"} + +H04 +C01 C02 C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"} + H06 C02 +C01 +C02 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"} + H05 C01 C02 +C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"} + +H05 +C01 C02 H06 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"} + +H04 +C01 C02 H06 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"} + +H05 +C01 C02 O03 3 0.979 2.937 0.000 -3.916 -0.000 0.000 {"comment":"intermonomer"} + +H04 +C01 C02 O03 3 0.979 2.937 0.000 -3.916 -0.000 0.000 {"comment":"intermonomer"} + H07 O03 C02 +C01 3 -0.444 3.833 0.728 -4.117 -0.000 0.000 {"comment":"intermonomer"} + +O03 +C02 +C01 C02 3 -3.247 3.247 0.000 -0.000 -0.000 0.000 {"comment":"intermonomer"} +[ pairs ] + C01 +C02 1 {"comment":"intermonomer"} + O03 +C02 1 {"comment":"intermonomer"} + C02 +O03 1 {"comment":"intermonomer"} + +C01 H04 1 {"comment":"intermonomer"} + +C01 H05 1 {"comment":"intermonomer"} + C01 +H04 1 {"comment":"intermonomer"} + C01 +H05 1 {"comment":"intermonomer"} + +C02 H06 1 {"comment":"intermonomer"} + +C01 H07 1 {"comment":"intermonomer"} + O03 +H04 1 {"comment":"intermonomer"} + O03 +H05 1 {"comment":"intermonomer"} + C02 +H06 1 {"comment":"intermonomer"} + H06 +H04 1 {"comment":"intermonomer"} + H06 +H05 1 {"comment":"intermonomer"} +[link] +; for bonded terms spanning three residues +resname "PVA" +[dihedrals] +++C01 +C02 +C01 C02 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 {"comment":"intermonomer"} +[pairs] + C02 ++C01 1 {"comment":"intermonomer"} +[link] +resname "CH3a|PVA" +[ atoms ] +[ bonds ] + +C01 C1 1 0.1529 224262.400 {"comment":"alpha-C-link"} +[ angles ] + C1 +C01 +C02 1 112.700 488.273 {"comment":"alpha-C-link"} + +C01 C1 H1 1 110.700 313.800 {"comment":"alpha-C-link"} + +C01 C1 H2 1 110.700 313.800 {"comment":"alpha-C-link"} + +C01 C1 H3 1 110.700 313.800 {"comment":"alpha-C-link"} + C1 +C01 +H04 1 110.700 313.800 {"comment":"alpha-C-link"} + C1 +C01 +H05 1 110.700 313.800 {"comment":"alpha-C-link"} +[ dihedrals ] +[ dihedrals ] + H3 C1 +C01 +C02 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"} + H1 C1 +C01 +C02 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"} + H2 C1 +C01 +C02 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"} + +H06 +C02 +C01 C1 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"} + +H04 +C01 C1 H2 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"} + +H04 +C01 C1 H3 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"} + +H05 +C01 C1 H3 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"} + +H05 +C01 C1 H2 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"} + +H04 +C01 C1 H1 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"} + +H05 +C01 C1 H1 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"alpha-C-link"} + +O03 +C02 +C01 C1 3 -3.247 3.247 0.000 -0.000 -0.000 0.000 {"comment":"alpha-C-link"} +[ pairs ] + C1 +O03 1 {"comment":"alpha-C-link"} + +C02 H1 1 {"comment":"alpha-C-link"} + +C02 H2 1 {"comment":"alpha-C-link"} + +C02 H3 1 {"comment":"alpha-C-link"} + C1 +H06 1 {"comment":"alpha-C-link"} + H1 +H04 1 {"comment":"alpha-C-link"} + H2 +H04 1 {"comment":"alpha-C-link"} + H1 +H05 1 {"comment":"alpha-C-link"} + H3 +H04 1 {"comment":"alpha-C-link"} + H2 +H05 1 {"comment":"alpha-C-link"} + H3 +H05 1 {"comment":"alpha-C-link"} +[link] +; for bonded terms spanning three residues +resname "CH3a|PVA" +[dihedrals] +++C01 +C02 +C01 C1 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 {"comment":"alpha-C-link"} +[pairs] + C1 ++C01 1 {"comment":"alpha-C-link"} +[link] +resname "PVA|CH3b" +[ atoms ] +[ bonds ] + C1 -C02 1 0.1529 224262.400 {"comment":"beta-C-link"} +[ angles ] + -C01 -C02 C1 1 112.700 488.273 {"comment":"beta-C-link"} + -C02 C1 H1 1 110.700 313.800 {"comment":"beta-C-link"} + -C02 C1 H2 1 110.700 313.800 {"comment":"beta-C-link"} + -C02 C1 H3 1 110.700 313.800 {"comment":"beta-C-link"} + -O03 -C02 C1 1 109.500 418.400 {"comment":"beta-C-link"} + C1 -C02 -H06 1 110.700 313.800 {"comment":"beta-C-link"} +[ dihedrals ] +[ dihedrals ] + -H05 -C01 -C02 C1 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"} + H2 C1 -C02 -C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"} + H3 C1 -C02 -C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"} + -H04 -C01 -C02 C1 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"} + H1 C1 -C02 -C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"} + H1 C1 -C02 -H06 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"} + H2 C1 -C02 -H06 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"} + H3 C1 -C02 -H06 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"beta-C-link"} + H3 C1 -C02 -O03 3 0.979 2.937 0.000 -3.916 -0.000 0.000 {"comment":"beta-C-link"} + H1 C1 -C02 -O03 3 0.979 2.937 0.000 -3.916 -0.000 0.000 {"comment":"beta-C-link"} + H2 C1 -C02 -O03 3 0.979 2.937 0.000 -3.916 -0.000 0.000 {"comment":"beta-C-link"} + -H07 -O03 -C02 C1 3 -0.444 3.833 0.728 -4.117 -0.000 0.000 {"comment":"beta-C-link"} +[ pairs ] + C1 -H04 1 {"comment":"beta-C-link"} + C1 -H05 1 {"comment":"beta-C-link"} + -C01 H1 1 {"comment":"beta-C-link"} + -C01 H2 1 {"comment":"beta-C-link"} + C1 -H07 1 {"comment":"beta-C-link"} + -O03 H1 1 {"comment":"beta-C-link"} + -C01 H3 1 {"comment":"beta-C-link"} + -O03 H2 1 {"comment":"beta-C-link"} + -O03 H3 1 {"comment":"beta-C-link"} + -H06 H1 1 {"comment":"beta-C-link"} + -H06 H2 1 {"comment":"beta-C-link"} + -H06 H3 1 {"comment":"beta-C-link"} +[link] +; for bonded terms spanning three residues +resname "PVA|CH3b" +[dihedrals] + C1 -C02 -C01 --C02 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 {"comment":"beta-C-link"} +[pairs] +--C02 C1 1 {"comment":"beta-C-link"} +[ citation ] +OPLSLigParGen1 +OPLSLigParGen2 +polyply diff --git a/polyply/data/oplsaaLigParGen/PVA_OHter.oplsaa.LigParGen.ff b/polyply/data/oplsaaLigParGen/PVA_OHter.oplsaa.LigParGen.ff new file mode 100644 index 00000000..f0fac9bf --- /dev/null +++ b/polyply/data/oplsaaLigParGen/PVA_OHter.oplsaa.LigParGen.ff @@ -0,0 +1,174 @@ +[ moleculetype ] +PVA 3 +[ atoms ] + 1 opls_135 1 PVA C01 1 -0.2493 12.0110 + 2 opls_135 1 PVA C02 2 0.0740 12.0110 + 3 opls_154 1 PVA O03 3 -0.5918 15.9990 + 4 opls_140 1 PVA H04 4 0.1120 1.0080 + 5 opls_140 1 PVA H05 5 0.1120 1.0080 + 6 opls_140 1 PVA H06 6 0.1345 1.0080 + 7 opls_004 1 PVA H07 7 0.4086 1.0080 +[ bonds ] + 2 1 1 0.1529 224262.400 + 3 2 1 0.1410 267776.000 + 4 1 1 0.1090 284512.000 + 5 1 1 0.1090 284512.000 + 6 2 1 0.1090 284512.000 + 7 3 1 0.0945 462750.400 +[ angles ] + 1 2 3 1 109.500 418.400 + 1 2 6 1 110.700 313.800 + 2 3 7 1 108.500 460.240 + 3 2 6 1 109.500 292.880 + 2 1 4 1 110.700 313.800 + 2 1 5 1 110.700 313.800 + 4 1 5 1 107.800 276.144 +[ dihedrals ] +[ dihedrals ] + 6 2 1 5 3 0.628 1.883 0.000 -2.510 -0.000 0.000 + 6 2 1 4 3 0.628 1.883 0.000 -2.510 -0.000 0.000 + 5 1 2 3 3 0.979 2.937 0.000 -3.916 -0.000 0.000 + 4 1 2 3 3 0.979 2.937 0.000 -3.916 -0.000 0.000 + 7 3 2 1 3 -0.444 3.833 0.728 -4.117 -0.000 0.000 + 7 3 2 6 3 0.736 2.209 0.000 -2.946 -0.000 0.000 +[ pairs ] + 3 4 1 + 3 5 1 + 1 7 1 + 4 6 1 + 5 6 1 + 6 7 1 +[ moleculetype ] +OHa 3 +[ atoms ] + 1 opls_154 1 OHa O1 1 -0.5120 15.9990 + 2 opls_004 1 OHa H1 2 0.5120 1.0080 +[ bonds ] + 2 1 1 0.0945 462750.400 +[ angles ] +[ dihedrals ] +[ dihedrals ] +[ pairs ] +[ moleculetype ] +OHb 3 +[ atoms ] + 1 opls_154 1 OHb O1 1 -0.4982 15.9990 + 2 opls_004 1 OHb H1 2 0.4982 1.0080 +[ bonds ] + 2 1 1 0.0945 462750.400 +[ angles ] +[ dihedrals ] +[ dihedrals ] +[ pairs ] +[link] +resname "PVA" +[ atoms ] +[ bonds ] + +C01 C02 1 0.1529 224262.400 {"comment":"intermonomer"} +[ angles ] + C01 C02 +C01 1 112.700 488.273 {"comment":"intermonomer"} + C02 +C01 +C02 1 112.700 488.273 {"comment":"intermonomer"} + C02 +C01 +H04 1 110.700 313.800 {"comment":"intermonomer"} + C02 +C01 +H05 1 110.700 313.800 {"comment":"intermonomer"} + O03 C02 +C01 1 109.500 418.400 {"comment":"intermonomer"} + +C01 C02 H06 1 110.700 313.800 {"comment":"intermonomer"} +[ dihedrals ] +[ dihedrals ] + +C02 +C01 C02 C01 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 {"comment":"intermonomer"} + +C02 +C01 C02 O03 3 -3.247 3.247 0.000 -0.000 -0.000 0.000 {"comment":"intermonomer"} + H05 C01 C02 +C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"} + +H04 +C01 C02 C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"} + +H05 +C01 C02 C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"} + H06 C02 +C01 +C02 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"} + +H06 +C02 +C01 C02 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"} + H04 C01 C02 +C01 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"} + +H04 +C01 C02 H06 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"} + +H05 +C01 C02 H06 3 0.628 1.883 0.000 -2.510 -0.000 0.000 {"comment":"intermonomer"} + +H04 +C01 C02 O03 3 0.979 2.937 0.000 -3.916 -0.000 0.000 {"comment":"intermonomer"} + +H05 +C01 C02 O03 3 0.979 2.937 0.000 -3.916 -0.000 0.000 {"comment":"intermonomer"} + H07 O03 C02 +C01 3 -0.444 3.833 0.728 -4.117 -0.000 0.000 {"comment":"intermonomer"} + +O03 +C02 +C01 C02 3 -3.247 3.247 0.000 -0.000 -0.000 0.000 {"comment":"intermonomer"} +[ pairs ] + C01 +C02 1 {"comment":"intermonomer"} + O03 +C02 1 {"comment":"intermonomer"} + C02 +O03 1 {"comment":"intermonomer"} + +C01 H04 1 {"comment":"intermonomer"} + +C01 H05 1 {"comment":"intermonomer"} + C01 +H04 1 {"comment":"intermonomer"} + C01 +H05 1 {"comment":"intermonomer"} + +C02 H06 1 {"comment":"intermonomer"} + +C01 H07 1 {"comment":"intermonomer"} + O03 +H04 1 {"comment":"intermonomer"} + O03 +H05 1 {"comment":"intermonomer"} + C02 +H06 1 {"comment":"intermonomer"} + H06 +H04 1 {"comment":"intermonomer"} + H06 +H05 1 {"comment":"intermonomer"} +[link] +; for bonded terms spanning three residues +resname "PVA" +[dihedrals] +++C01 +C02 +C01 C02 3 2.301 -1.464 0.837 -1.674 -0.000 0.000 {"comment":"intermonomer"} +[pairs] + C02 ++C01 1 {"comment":"intermonomer"} +[link] +resname "OHa|PVA" +[ atoms ] +[ bonds ] + +C01 O1 1 0.1410 267776.000 {"comment":"alpha-O-link"} +[ angles ] + O1 +C01 +C02 1 109.500 418.400 {"comment":"alpha-O-link"} + +C01 O1 H1 1 108.500 460.240 {"comment":"alpha-O-link"} + O1 +C01 +H04 1 109.500 292.880 {"comment":"alpha-O-link"} + O1 +C01 +H05 1 109.500 292.880 {"comment":"alpha-O-link"} +[ dihedrals ] +[ dihedrals ] + +H06 +C02 +C01 O1 3 0.979 2.937 0.000 -3.916 -0.000 0.000 {"comment":"alpha-O-link"} + +H04 +C01 O1 H1 3 0.736 2.209 0.000 -2.946 -0.000 0.000 {"comment":"alpha-O-link"} + +H05 +C01 O1 H1 3 0.736 2.209 0.000 -2.946 -0.000 0.000 {"comment":"alpha-O-link"} + H1 O1 +C01 +C02 3 -0.444 3.833 0.728 -4.117 -0.000 0.000 {"comment":"alpha-O-link"} + +O03 +C02 +C01 O1 3 19.891 -19.891 0.000 -0.000 -0.000 0.000 {"comment":"alpha-O-link"} +[ pairs ] + O1 +O03 1 {"comment":"alpha-O-link"} + +C02 H1 1 {"comment":"alpha-O-link"} + O1 +H06 1 {"comment":"alpha-O-link"} + H1 +H04 1 {"comment":"alpha-O-link"} + H1 +H05 1 {"comment":"alpha-O-link"} +[link] +; for bonded terms spanning three residues +resname "OHa|PVA" +[dihedrals] +++C01 +C02 +C01 O1 3 -3.247 3.247 0.000 -0.000 -0.000 0.000 {"comment":"alpha-O-link"} +[pairs] + O1 ++C01 1 {"comment":"alpha-O-link"} +[link] +resname "PVA|OHb" +[ atoms ] +[ bonds ] + O1 -C02 1 0.1380 267776.000 {"comment":"beta-O-link"} +[ angles ] + -C01 -C02 O1 1 109.500 418.400 {"comment":"beta-O-link"} + -C02 O1 H1 1 108.500 460.240 {"comment":"beta-O-link"} + -O03 -C02 O1 1 109.880 454.717 {"comment":"beta-O-link"} + O1 -C02 -H06 1 109.500 292.880 {"comment":"beta-O-link"} +[ dihedrals ] +[ dihedrals ] + -H04 -C01 -C02 O1 3 0.979 2.937 0.000 -3.916 -0.000 0.000 {"comment":"beta-O-link"} + -H05 -C01 -C02 O1 3 0.979 2.937 0.000 -3.916 -0.000 0.000 {"comment":"beta-O-link"} + H1 O1 -C02 -C01 3 -0.444 3.833 0.728 -4.117 -0.000 0.000 {"comment":"beta-O-link"} + H1 O1 -C02 -H06 3 0.736 2.209 0.000 -2.946 -0.000 0.000 {"comment":"beta-O-link"} + H1 O1 -C02 -O03 3 -10.180 2.648 7.556 -0.025 -0.000 0.000 {"comment":"beta-O-link"} + -H07 -O03 -C02 O1 3 -10.180 2.648 7.556 -0.025 -0.000 0.000 {"comment":"beta-O-link"} +[ pairs ] + O1 -H04 1 {"comment":"beta-O-link"} + O1 -H05 1 {"comment":"beta-O-link"} + -C01 H1 1 {"comment":"beta-O-link"} + O1 -H07 1 {"comment":"beta-O-link"} + -O03 H1 1 {"comment":"beta-O-link"} + -H06 H1 1 {"comment":"beta-O-link"} +[link] +; for bonded terms spanning three residues +resname "PVA|OHb" +[dihedrals] + O1 -C02 -C01 --C02 3 2.874 0.582 2.092 -5.548 -0.000 0.000 {"comment":"beta-O-link"} +[pairs] +--C02 O1 1 {"comment":"beta-O-link"}