1-Propoanol

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1-Propanol TOP
; ; Propanol, Jorgensen et al. JACS 118 pp. 11225 (1996) ; [ moleculetype ] ; name nrexcl POL	3 [ atoms ] ;  nr    type   resnr  residu    atom    cgnr        charge          mass 1      opls_157       1     POL       C       1	-0.18 2      opls_156       1     POL       H       1	0.06 3      opls_156       1     POL       H       1	0.06 4      opls_156       1     POL       H       1	0.06 5      opls_157	    1	  POL	    C	    2   -0.12 6      opls_156       1     POL       H       2   0.06 7      opls_156       1     POL       H       2   0.06 8      opls_157       1     POL       C       3	0.145 9      opls_156       1     POL       H       3	0.06 10     opls_156       1     POL       H       3	0.06 11     opls_154       1     POL      OA       3	-0.683 12     opls_155       1     POL      HO       3	0.418 [ bonds ] ; ai    aj funct           c0           c1  1	2	1 1	3	1 1	4	1  1	5	1  5	6	1	  5	7	1	  5	8	1  8	9	1	  8	10	1  8	11	1 11	12	1 [ pairs ] ; i 	j	funct 2	6 2	7 2	8 3	6 3	7 3	8 4	6 4	7 4	8 1	9 1	10 1	11 5	12 6	9 6	10 6	11 7	9 7	10 7	11 9	12 10	12 [ angles ] ; ai    aj    ak funct           c0        c1 ; H3  2	1	5	1 3	1	5 	1  4	1	5	1 ;  4      1       3 	1  4	1	2	1 ;  3	1	2	1 ;  1	5	7	1  1	5	6	1  1	5	8	1 ;  5	8	9	1  5	8	10	1  5	8	11	1 ;   6	5	7	1  6	5	8	1 ;  7	5	8	1 10	8	11	1 10 	8 	9	1  9	8	11	1 ; 8	11	12	1 ; [ dihedrals ] 2     1       5      6	3  3      1       5      6	3  4      1       5      6	3  2      1       5      7	3  3      1       5      7	3  4      1       5      7	3  2      1       5      8	3  3      1       5      8	3  4      1       5      8	3  1	5	8      9	3  1	5	8     10	3  1	5	8     11	3  6      5       8      9        3  6      5       8     10        3  6      5       8     11        3  7      5       8      9        3  7      5       8     10        3  7      5       8     11        3  5	8      11     12	3  9	8      11     12	3 10	8      11     12	3