This is a unreacted molecule template for 3R phenolic (rxn site-para-para) (3R-2R) 27 atoms 26 bonds 40 angles 54 dihedrals 15 impropers Types 1 1 #cp 2 1 #cp 3 1 #cp 4 1 #cp 5 1 #cp 6 3 #hc 7 3 #hc 8 10 #c2 9 3 #hc 10 3 #hc 11 1 #cp 12 7 #cp 13 1 #cp 14 7 #cp 15 1 #cp 16 7 #cp 17 2 #oh 18 3 #hc 19 9 #hc# 20 3 #hc 21 4 #ho 22 8 #c2 23 3 #hc 24 3 #hc 25 8 #c2 26 3 #hc 27 3 #hc Charges 1 0.0000 #cp 2 -0.1268 #cp 3 0.0000 #cp 4 -0.1268 #cp 5 0.0000 #cp 6 0.1268 #hc 7 0.1268 #hc 8 -0.1060 #c2 9 0.0530 #hc 10 0.0530 #hc 11 0.0265 #cp 12 0.0000 #cp 13 -0.1268 #cp 14 0.0000 #cp 15 -0.1268 #cp 16 0.0000 #cp 17 -0.4506 #oh 18 0.1268 #hc 19 0.1268 #hc 20 0.1268 #hc 21 0.4241 #ho 22 -0.1060 #c2 23 0.0530 #hc 24 0.0530 #hc 25 -0.1060 #c2 26 0.0530 #hc 27 0.0530 #hc Bonds 1 1 11 12 2 1 11 16 3 2 11 17 4 1 12 13 5 6 12 22 6 1 13 14 7 3 13 18 8 1 14 15 9 6 14 8 10 1 15 16 11 3 15 20 12 6 16 25 13 4 17 21 14 5 27 25 15 5 26 25 16 5 24 22 17 5 23 22 18 6 3 8 19 5 9 8 20 5 10 8 21 1 3 2 22 1 3 4 23 1 2 1 24 3 2 6 25 1 5 4 26 3 4 7 Angles 1 1 12 11 16 2 2 12 11 17 3 2 16 11 17 4 1 13 12 11 5 8 13 12 22 6 8 11 12 22 7 1 12 13 14 8 3 12 13 18 9 3 14 13 18 10 1 13 14 15 11 8 13 14 8 12 8 15 14 8 13 1 14 15 16 14 3 14 15 20 15 3 16 15 20 16 1 15 16 11 17 8 15 16 25 18 8 11 16 25 19 4 11 17 21 20 7 16 25 27 21 7 16 25 26 22 5 27 25 26 23 7 12 22 24 24 7 12 22 23 25 5 24 22 23 26 6 14 8 3 27 7 14 8 9 28 7 14 8 10 29 7 3 8 9 30 7 3 8 10 31 5 9 8 10 32 1 2 3 4 33 8 2 3 8 34 8 4 3 8 35 1 1 2 3 36 3 1 2 6 37 3 3 2 6 38 1 5 4 3 39 3 5 4 7 40 3 3 4 7 Dihedrals 1 1 16 11 12 13 2 9 16 11 12 22 3 3 13 12 11 17 4 11 17 11 12 22 5 1 12 11 16 15 6 9 12 11 16 25 7 3 15 16 11 17 8 11 17 11 16 25 9 5 12 11 17 21 10 5 16 11 17 21 11 1 11 12 13 14 12 2 11 12 13 18 13 9 14 13 12 22 14 10 18 13 12 22 15 8 13 12 22 24 16 8 13 12 22 23 17 8 11 12 22 24 18 8 11 12 22 23 19 1 12 13 14 15 20 9 12 13 14 8 21 2 15 14 13 18 22 10 18 13 14 8 23 1 13 14 15 16 24 2 13 14 15 20 25 9 16 15 14 8 26 10 20 15 14 8 27 7 13 14 8 3 28 8 13 14 8 9 29 8 13 14 8 10 30 7 15 14 8 3 31 8 15 14 8 9 32 8 15 14 8 10 33 1 14 15 16 11 34 9 14 15 16 25 35 2 11 16 15 20 36 10 20 15 16 25 37 8 15 16 25 27 38 8 15 16 25 26 39 8 11 16 25 27 40 8 11 16 25 26 41 7 2 3 8 14 42 7 4 3 8 14 43 8 2 3 8 9 44 8 4 3 8 9 45 8 2 3 8 10 46 8 4 3 8 10 47 1 4 3 2 1 48 2 4 3 2 6 49 9 1 2 3 8 50 10 6 2 3 8 51 1 2 3 4 5 52 2 2 3 4 7 53 9 5 4 3 8 54 10 7 4 3 8 Impropers 1 1 12 11 16 17 2 3 13 12 11 22 3 2 12 13 14 18 4 3 13 14 15 8 5 2 14 15 16 20 6 3 15 16 11 25 7 3 2 3 4 8 8 2 1 2 3 6 9 2 5 4 3 7 10 5 16 25 27 26 11 5 12 22 24 23 12 4 14 8 3 9 13 4 14 8 3 10 14 5 14 8 9 10 15 5 3 8 9 10