; ;RESI ETOH 0.00 ! Ethanol, adm jr. ; ; H21 H11 H12 ; \ \ / ; H22--C2--C1 ; / \ ; H23 O1--HO1 ; ; Ethanol, Jorgensen et al. JACS 118 pp. 11225 (1996) ; [ moleculetype ] ; name nrexcl ETH 3 [ atoms ] ; nr type resnr residu atom cgnr charge mass 1 CT2 1 ETH C1 1 0.05 2 OH1 1 ETH O1 1 -0.66 3 H 1 ETH HO1 1 0.43 4 HA 1 ETH H11 1 0.09 5 HA 1 ETH H12 1 0.09 6 CT3 1 ETH C2 2 -0.27 7 HA 1 ETH H21 2 0.09 8 HA 1 ETH H22 2 0.09 9 HA 1 ETH H23 2 0.09 [ bonds ] ; ai aj funct b0 kb 1 6 1 1.528000E-01 9.309390E+04 1 2 1 1.420000E-01 1.790750E+05 1 4 1 1.111000E-01 1.292855E+05 1 5 1 1.111000E-01 1.292855E+05 2 3 1 9.600000E-02 2.280277E+05 6 7 1 1.111000E-01 1.347247E+05 6 8 1 1.111000E-01 1.347247E+05 6 9 1 1.111000E-01 1.347247E+05 [ pairs ] ; i j func 7 4 7 5 7 2 8 4 8 5 8 2 9 4 9 5 9 2 6 3 4 3 5 3 [ angles ] ; ai aj ak funct theta ktheta ; atom 1 with CH3 side of molecule H(x)-C-C 7 6 1 1 110.100000 144.7662402 8 6 1 1 110.100000 144.7662402 9 6 1 1 110.100000 144.7662402 ; atom 8 with other hydrogen and carbon H(8)-C-H(x) 8 6 7 1 108.400000 148.531836 ; atom 9 with other hydrogens and carbon H(9)-C-H(x) 9 6 8 1 108.400000 148.531836 9 6 7 1 108.400000 148.531836 ; atom 6 with CH2OH side of molecule C(6)-C-H(x) 6 1 4 1 110.100000 144.7662402 6 1 5 1 110.100000 144.7662402 6 1 2 1 110.100000 316.7284503 ; atoms 1,2,3 C(1)-O-H 1 2 3 1 106.000000 240.5797344 ; atom 4 with other hydrogens and carbon H(4)-C-H(x) 4 1 5 1 109.000000 148.531836 4 1 2 1 108.890000 192.045388 ; atom 7 with other hydrogen and carbon H(5)-C-H(2) 5 1 2 1 109.000000 148.531836 [ dihedrals ] ; ai aj ak al funct phi kphi n 7 6 1 4 1 8 6 1 4 1 9 6 1 4 1 7 6 1 5 1 8 6 1 5 1 9 6 1 5 1 7 6 1 2 1 8 6 1 2 1 9 6 1 2 1 6 1 2 3 1 0.000000 5.439194 1.000000 6 1 2 3 1 0.000000 1.255199 2.000000 6 1 2 3 1 0.000000 1.757278 3.000000 4 1 2 3 1 5 1 2 3 1