@MOLECULE triiodoborane 4 3 0 0 0 SMALL USER_CHARGES @ATOM 1 I 0.0000 2.1112 0.0000 I 1 UNL111111 -0.0239 2 B 0.0000 -0.0010 -0.0000 B 1 UNL111111 0.0700 3 I 1.8288 -1.0556 0.0000 I 1 UNL111111 -0.0231 4 I -1.8288 -1.0556 0.0000 I 1 UNL111111 -0.0231 @BOND 1 1 2 1 2 2 3 1 3 2 4 1