MASS NX 14.00 OX 16.00 SX 32.00 BOND CA-OS 370.0 1.373 FF constant adapted from gaff CA-OX 520.0 1.340 FF constant adapted from gaff; CA-O: equilibrium value from CSD ANGL CA-CT-CA 65.0 112.47 FF constant adapted from gaff CA-CA-OS 70.0 119.20 FF constant adapted from gaff CT-OS-CA 65.0 117.60 FF constant adapted from gaff CA-CA-OX 70.0 120.00 FF constant adapted from from gaff; CA-CA-O: equilibrium value from CSD CA-CM-N* 70.0 121.20 same as CM-CM-N* CA-CA-CM 65.0 117.00 similar as CA-CM-CM CA-C -O 80.0 125.30 same as CM-C -O CM-CA-HA 50.0 119.70 same as CM-CM-HA CA-C -O 80.0 125.30 same as CM-C -O C -CA-OH 70.0 120.00 same as CA-CA-OH CA-C -N* 70.0 121.20 same as CM-CM-N* DIHE X -CA-OS-X 2 1.800 180.000 2.000 same as X-ca-oh-X CA-CA-OS-CT 1 0.900 180.000 2.000 same as X-ca-oh-X IMPROPER CA-CA-CA-OS 1.1 180. 2. same as CA-CA-CA-OH CA-CA-CA-HA 1.1 180. 2. same as X -X -CA-H5 CA-CA-CA-CT 1.1 180. 2. same as X -X -CA-H5 CA-CA-CA-OX 1.1 180. 2. same as CA-CA-CA-OH C -CA-CA-OH 1.1 180. 2 CA-HA-CA-CM 1.1 180. 2 NONB OX 1.6612 0.2100 OPLS parm99 O