FRCMOD file in agreement with Cheatham & Kollman, Structure 1997, 5, 1297 MASS mass pol Source Co 58.933 0.000 Cobalt http://en.wikipedia.org/wiki/Cobalt N6 14.010 0.000 identical to N3 N9 14.010 0.000 identical to N6 BOND K(kcal.mol-1.ang-2) Dist0(ang) Source H -N6 435.0 1.010 identical to H -N3 H -N9 435.0 1.010 identical to H -N3 Co-N3 300.0 2.070 Cheatham & Kollman, Structure 1997, 5, 1297 Co-N6 300.0 2.070 identical to Co-N3 Co-N9 300.0 2.070 identical to Co-N3 ANGLE K(kcal.mol-1.ang-2) Theta0(deg) Source H -N6-H 35.0 109.5 identical to H -N3-H H -N9-H 35.0 109.5 identical to H -N3-H Co-N3-H 35.0 109.5 Cheatham & Kollman, Structure 1997, 5, 1297 Co-N6-H 35.0 109.5 identical to Co-N3-H Co-N9-H 35.0 109.5 identical to Co-N3-H N3-Co-N3 180.0 70.0 Cheatham & Kollman, Structure 1997, 5, 1297; like axis atoms N6-Co-N6 180.0 70.0 identical to N3-Co-N3; like axis atoms N9-Co-N9 180.0 70.0 identical to N3-Co-N3; like axis atoms N3-Co-N6 90.0 70.0 Cheatham & Kollman, Structure 1997, 5, 1297; off-axis atoms N3-Co-N9 90.0 70.0 identical to N3-Co-N6; off-axis atoms N6-Co-N9 90.0 70.0 identical to N3-Co-N6; off-axis atoms DIHEDRAL Path V(kcal.mol-1.rad-1) Phase(deg.) Period Source IMPROPER V(kcal.mol-1.rad-1) Phase(deg.) Period Source NONBON R*(ang) Eps(kcal.mol-1) Source Co 0.5000 0.010000 Cheatham & Kollman, Structure 1997, 5, 1297 N6 1.8240 0.170000 identical to N3 N9 1.8240 0.170000 identical to N3