summaryrefslogtreecommitdiff
path: root/cad/tests/AMBER_test_structures/dot_in/opls_unict/HIE_HISTIDINE_EPSILONH_COO-_ANION,_ALL_ATOM_AROMATIC_PARAMETERS.in_frag
blob: 92506a16bdef04aac01d2ab7f862237a61542b77 (plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
  1 DUMM DU M   0  -1  -2      0.000      0.000      0.000
  2 DUMM DU M   1   0  -1      1.449      0.000      0.000
  3 DUMM DU M   2   1   0      1.522    111.100      0.000
  4    N  N M   3   2   1      1.335    116.600    180.000
  5   HN  H E   4   3   2      1.010    119.800      0.000
  6   CA CH M   4   3   2      1.449    121.900    180.000
  7   CB C2 S   6   4   3      1.525    111.100     60.000
  8   CG CK S   7   6   4      1.510    115.000    180.000
  9  ND1 NB S   8   7   6      1.390    122.000    180.000
 10  CE1 CK B   9   8   7      1.320    108.000    180.000
 11   HE HK E  10   9   8      1.090    120.000    180.000
 12  NE2 NA B  10   9   8      1.310    109.000      0.000
 13  HNE  H E  12  10   9      1.010    125.000    180.000
 14  CD2 CK S  12  10   9      1.360    110.000      0.000
 15   HD HK E  14  12  10      1.090    120.000    180.000
 16    C  C M   6   4   3      1.522    111.100    180.000
 17    O O2 E  16   6   4      1.229    120.500      0.000
 18  OXT O2 E  16   6   4      1.229    120.500    180.000