pyrrole.best corrected to g94 svwn results MASS NE 14.01 CG 12.01 CH 12.01 HA 1.008 HN 1.008 BOND NE-CG 376.375 1.370 CG-CH 376.375 1.382 CH-CH 376.375 1.417 CG-HA 386.225 1.080 CH-HA 380.601 1.080 NE-HN 493.190 0.996 ANGLE CG-NE-CG 122.823 123.000 NE-CG-CH 117.747 120.000 CG-CH-CH 117.747 120.000 CG-NE-HN 30.623 120.000 NE-CG-HA 30.623 109.500 CG-CH-HA 30.623 118.000 CH-CH-HA 30.623 120.000 CH-CG-HA 30.623 120.000 DIHEDRAL CH-CG-NE-CG 1 3.845 180.000 2.000 NE-CG-CH-CH 1 5.577 180.000 2.000 CG-CH-CH-CG 1 5.577 180.000 2.000 HA-CG-NE-CG 1 3.796 180.000 2.000 HA-CG-CH-CH 1 3.796 180.000 2.000 NE-CG-CH-HA 1 3.796 180.000 2.000 CG-CH-CH-HA 1 3.796 180.000 2.000 CH-CG-NE-HN 1 1.270 180.000 2.000 HA-CG-CH-HA 1 1.270 180.000 2.000 HA-CH-CH-HA 1 1.270 180.000 2.000 HA-CG-NE-HN 1 1.270 180.000 2.000 IMPROPER NE-CG-HA-CH 1 0.000 180.000 2.000 CG-CH-HA-CH 1 0.000 180.000 2.000 CG-NE-CH-HA 1 0.000 180.000 2.000 CH-CG-CH-HA 1 0.000 180.000 2.000 NE-CG-CG-HN 1 0.000 180.000 2.000 HN-CG-CG-NE 1 0.000 180.000 2.000 CG-NE-HN-CG 1 0.000 180.000 2.000 NONBON NE 1.824 0.170 HN 0.6000 0.0157 HA 1.4870 0.0157 CG 1.9080 0.0860 CH 1.9080 0.0860