14
name thr.n type np charge -0.463
name thr.hn type hd charge 0.252
name thr.ca type c3 charge 0.035
name thr.ha type h charge 0.048
name thr.c type c2 charge 0.616
name thr.o type o2 charge -0.504
name thr.cb type c3 charge 0.170
name thr.hb type h charge 0.082
name thr.og1 type o3 charge -0.550
name thr.hg1 type hd charge 0.310
name thr.cg2 type c3 charge -0.191
name thr.hg21 type h charge 0.065
name thr.hg22 type h charge 0.065
name thr.hg23 type h charge 0.065
13
thr.n thr.hn 1
thr.n thr.ca 1
thr.ca thr.c 1
thr.ca thr.cb 1
thr.ca thr.ha 1
thr.c thr.o 2
thr.cb thr.og1 1
thr.cb thr.cg2 1
thr.cb thr.hb 1
thr.og1 thr.hg1 1
thr.cg2 thr.hg21 1
thr.cg2 thr.hg22 1
thr.cg2 thr.hg23 1
0
4
thr.n thr.cb thr.c thr.ca  4 .494427
thr.n thr.cb thr.c thr.ha  4  1.606971
thr.ca thr.cg2 thr.og1 thr.cb 4 .496226
thr.ca thr.cg2 thr.og1 thr.hb 4 1.608710
0
