org.jmol.minimize.forcefield.uff.UFF.txt Maven / Gradle / Ivy
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Jmol: an open-source Java viewer for chemical structures in 3D
#
# Open Babel file: UFF.prm
#
# Force field parameters for UFF, the Universal Force Field
# Used by OBForceField and OBUFFForceField
#
# J. Am. Chem. Soc. (1992) 114(25) p. 10024-10035.
# The parameters in this file are taken from the UFF implementation in RDKit
# http://rdkit.org/
#
# Atom typing rules are based on UFF published atom descriptions
# atom [SMARTS] [atomtype] [description]
# These must be sorted according to the element and complexity
# of the type rule (i.e., generic rules first, more specific rules later)
#
# MODIFIED 3/2008 by Bob Hanson for Jmol (bh)
#
# Parameters follow later
# param Atom r1 theta0 x1 D1 zeta Z1 Vi Uj Xi Hard Radius
atom [#1] H_ Generic hydrogen
atom [#1D2] H_b Bridging hydrogen
atom [#2] He4+4 Helium
atom [#3] Li Lithium
atom [#4] Be3+2 Generic Be
atom [#5] B_2 Trigonal planar boron
atom [#5D4] B_3 Tetrahedral boron
atom [#6] C_3 Generic sp3 C
atom [C^2] C_2 sp2 non-aromatic C=
atom [C+1] C_2+ trivalent C (cation) // bh added Jmol 12.0.RC9
atom [C-1] C_3 trivalent C (anion) // bh added Jmol 12.0.RC9
atom [CA1] C_2 allylic C (anion or cation) // bh added Jmol 12.0.RC9
atom [C^1] C_1 sp hybridized C
atom [c] C_R aromatic C
atom [#7] N_3 Generic sp3 N
atom [NA1] N_2 allylic N or amide // bh added Jmol 12.0.RC9
atom [N^2] N_2 sp2 non-aromatic N // bh was [ND2], but this improperly treats N-oxides
atom [N^1] N_1 sp hybridized N // bh was [ND1], but this is more specifically sp
atom [n] N_R aromatic N
atom [#8] O_3 generic, sp3 hybridized O
#atom [#8] O_3_z sp3 hybridized O for zeolites
atom [O^2] O_2 sp2 hybridized O
atom [O^1] O_1 sp hybridized O
atom [o] O_R aromatic O
atom [#9] F_ generic F
atom [#10] Ne4+4
atom [#11] Na
atom [#12] Mg3+2
atom [#13] Al3
atom [#14] Si3
atom [#15+5] P_3+5 formal charge +5
#atom [#15] P_3+q Organometallic phosphine ligands
atom [#15] P_3+3 generic phosphorus
atom [#16] S_3+2 generic S
atom [#16+4] S_3+4 S+4
atom [#16+6] S_3+6 S+6
atom [S^2] S_2 non-aromatic sp2 S
atom [s] S_R aromatic S
atom [#17] Cl
atom [#18] Ar4+4
atom [#19] K_
atom [#20] Ca6+2
atom [#21] Sc3+3
atom [#22] Ti6+4 generic Ti (6-valent)
atom [#22D3] Ti3+4
atom [#23] V_3+5
atom [#24] Cr6+3
atom [#25] Mn6+2
atom [#26] Fe6+2 generic Fe (6-valent)
atom [#26D3] Fe3+2
atom [#27] Co6+3
atom [#28] Ni4+2
atom [#29] Cu3+1
atom [#30] Zn3+2
atom [#31] Ga3+3
atom [#32] Ge3
atom [#33] As3+3
atom [#34] Se3+2
atom [#35] Br
atom [#36] Kr4+4
atom [#37] Rb
atom [#38] Sr6+2
atom [#39] Y_3+3
atom [#40] Zr3+4
atom [#41] Nb3+5
atom [#42] Mo6+6 generic Mo (6-valent)
atom [#42D3] Mo3+6 trivalent Mo
atom [#43] Tc6+5
atom [#44] Ru6+2
atom [#45] Rh6+3
atom [#46] Pd4+2
atom [#47] Ag1+1
atom [#48] Cd3+2
atom [#49] In3+3
atom [#50] Sn3
atom [#51] Sb3+3
atom [#52] Te3+2
atom [#53] I_
atom [#54] Xe4+4
atom [#55] Cs
atom [#56] Ba6+2
atom [#57] La3+3
atom [#58] Ce6+3
atom [#59] Pr6+3
atom [#60] Nd6+3
atom [#61] Pm6+3
atom [#62] Sm6+3
atom [#63] Eu6+3
atom [#64] Gd6+3
atom [#65] Tb6+3
atom [#66] Dy6+3
atom [#67] Ho6+3
atom [#68] Er6+3
atom [#69] Tm6+3
atom [#70] Yb6+3
atom [#71] Lu6+3
atom [#72] Hf3+4
atom [#73] Ta3+5
atom [#74] W_6+6 generic W (6-valent)
atom [#74D3+4] W_3+4
atom [#74D3+6] W_3+6
atom [#75] Re6+5 generic Re (6-valent)
atom [#75D3] Re3+7 trivalent Re
atom [#76] Os6+6
atom [#77] Ir6+3
atom [#78] Pt4+2
atom [#79] Au4+3
atom [#80] Hg1+2
atom [#81] Tl3+3
atom [#82] Pb3
atom [#83] Bi3+3
atom [#84] Po3+2
atom [#85] At
atom [#86] Rn4+4
atom [#87] Fr
atom [#88] Ra6+2
atom [#89] Ac6+3
atom [#90] Th6+4
atom [#91] Pa6+4
atom [#92] U_6+4
atom [#93] Np6+4
atom [#94] Pu6+4
atom [#95] Am6+4
atom [#96] Cm6+3
atom [#97] Bk6+3
atom [#98] Cf6+3
atom [#99] Es6+3
atom [#100] Fm6+3
atom [#101] Md6+3
atom [#102] No6+3
atom [#103] Lw6+3
# Atom r1 theta0 x1 D1 zeta Z1 Vi Uj Xi Hard Radius
param H_ 0.354 180 2.886 0.044 12 0.712 0 0 4.528 6.9452 0.371
param H_b 0.46 83.5 2.886 0.044 12 0.712 0 0 4.528 6.9452 0.371
param He4+4 0.849 90 2.362 0.056 15.24 0.098 0 0 9.66 14.92 1.3
param Li 1.336 180 2.451 0.025 12 1.026 0 2 3.006 2.386 1.557
param Be3+2 1.074 109.47 2.745 0.085 12 1.565 0 2 4.877 4.443 1.24
param B_3 0.838 109.47 4.083 0.18 12.052 1.755 0 2 5.11 4.75 0.822
param B_2 0.828 120 4.083 0.18 12.052 1.755 0 2 5.11 4.75 0.822
param C_3 0.757 109.47 3.851 0.105 12.73 1.912 2.119 2 5.343 5.063 0.759
param C_R 0.729 120 3.851 0.105 12.73 1.912 0 2 5.343 5.063 0.759
param C_2 0.732 120 3.851 0.105 12.73 1.912 0 2 5.343 5.063 0.759
param C_2+ 0.732 120 6.851 0.105 12.73 1.912 0 2 5.343 5.063 0.759
param C_1 0.706 180 3.851 0.105 12.73 1.912 0 2 5.343 5.063 0.759
param N_3 0.7 106.7 3.66 0.069 13.407 2.544 0.45 2 6.899 5.88 0.715
param N_R 0.699 120 3.66 0.069 13.407 2.544 0 2 6.899 5.88 0.715
param N_2 0.685 111.2 3.66 0.069 13.407 2.544 0 2 6.899 5.88 0.715
param N_1 0.656 180 3.66 0.069 13.407 2.544 0 2 6.899 5.88 0.715
param O_3 0.658 104.51 3.5 0.06 14.085 2.3 0.018 2 8.741 6.682 0.669
param O_3_z 0.528 146 3.5 0.06 14.085 2.3 0.018 2 8.741 6.682 0.669
param O_R 0.68 110 3.5 0.06 14.085 2.3 0 2 8.741 6.682 0.669
param O_2 0.634 120 3.5 0.06 14.085 2.3 0 2 8.741 6.682 0.669
param O_1 0.639 180 3.5 0.06 14.085 2.3 0 2 8.741 6.682 0.669
param F_ 0.668 180 3.364 0.05 14.762 1.735 0 2 10.874 7.474 0.706
param Ne4+4 0.92 90 3.243 0.042 15.44 0.194 0 2 11.04 10.55 1.768
param Na 1.539 180 2.983 0.03 12 1.081 0 1.25 2.843 2.296 2.085
param Mg3+2 1.421 109.47 3.021 0.111 12 1.787 0 1.25 3.951 3.693 1.5
param Al3 1.244 109.47 4.499 0.505 11.278 1.792 0 1.25 4.06 3.59 1.201
param Si3 1.117 109.47 4.295 0.402 12.175 2.323 1.225 1.25 4.168 3.487 1.176
param P_3+3 1.101 93.8 4.147 0.305 13.072 2.863 2.4 1.25 5.463 4 1.102
param P_3+5 1.056 109.47 4.147 0.305 13.072 2.863 2.4 1.25 5.463 4 1.102
param P_3+q 1.056 109.47 4.147 0.305 13.072 2.863 2.4 1.25 5.463 4 1.102
param S_3+2 1.064 92.1 4.035 0.274 13.969 2.703 0.484 1.25 6.928 4.486 1.047
param S_3+4 1.049 103.2 4.035 0.274 13.969 2.703 0.484 1.25 6.928 4.486 1.047
param S_3+6 1.027 109.47 4.035 0.274 13.969 2.703 0.484 1.25 6.928 4.486 1.047
param S_R 1.077 92.2 4.035 0.274 13.969 2.703 0 1.25 6.928 4.486 1.047
param S_2 0.854 120 4.035 0.274 13.969 2.703 0 1.25 6.928 4.486 1.047
param Cl 1.044 180 3.947 0.227 14.866 2.348 0 1.25 8.564 4.946 0.994
param Ar4+4 1.032 90 3.868 0.185 15.763 0.3 0 1.25 9.465 6.355 2.108
param K_ 1.953 180 3.812 0.035 12 1.165 0 0.7 2.421 1.92 2.586
param Ca6+2 1.761 90 3.399 0.238 12 2.141 0 0.7 3.231 2.88 2
param Sc3+3 1.513 109.47 3.295 0.019 12 2.592 0 0.7 3.395 3.08 1.75
param Ti3+4 1.412 109.47 3.175 0.017 12 2.659 0 0.7 3.47 3.38 1.607
param Ti6+4 1.412 90 3.175 0.017 12 2.659 0 0.7 3.47 3.38 1.607
param V_3+5 1.402 109.47 3.144 0.016 12 2.679 0 0.7 3.65 3.41 1.47
param Cr6+3 1.345 90 3.023 0.015 12 2.463 0 0.7 3.415 3.865 1.402
param Mn6+2 1.382 90 2.961 0.013 12 2.43 0 0.7 3.325 4.105 1.533
param Fe3+2 1.27 109.47 2.912 0.013 12 2.43 0 0.7 3.76 4.14 1.393
param Fe6+2 1.335 90 2.912 0.013 12 2.43 0 0.7 3.76 4.14 1.393
param Co6+3 1.241 90 2.872 0.014 12 2.43 0 0.7 4.105 4.175 1.406
param Ni4+2 1.164 90 2.834 0.015 12 2.43 0 0.7 4.465 4.205 1.398
param Cu3+1 1.302 109.47 3.495 0.005 12 1.756 0 0.7 4.2 4.22 1.434
param Zn3+2 1.193 109.47 2.763 0.124 12 1.308 0 0.7 5.106 4.285 1.4
param Ga3+3 1.26 109.47 4.383 0.415 11 1.821 0 0.7 3.641 3.16 1.211
param Ge3 1.197 109.47 4.28 0.379 12 2.789 0.701 0.7 4.051 3.438 1.189
param As3+3 1.211 92.1 4.23 0.309 13 2.864 1.5 0.7 5.188 3.809 1.204
param Se3+2 1.19 90.6 4.205 0.291 14 2.764 0.335 0.7 6.428 4.131 1.224
param Br 1.192 180 4.189 0.251 15 2.519 0 0.7 7.79 4.425 1.141
param Kr4+4 1.147 90 4.141 0.22 16 0.452 0 0.7 8.505 5.715 2.27
param Rb 2.26 180 4.114 0.04 12 1.592 0 0.2 2.331 1.846 2.77
param Sr6+2 2.052 90 3.641 0.235 12 2.449 0 0.2 3.024 2.44 2.415
param Y_3+3 1.698 109.47 3.345 0.072 12 3.257 0 0.2 3.83 2.81 1.998
param Zr3+4 1.564 109.47 3.124 0.069 12 3.667 0 0.2 3.4 3.55 1.758
param Nb3+5 1.473 109.47 3.165 0.059 12 3.618 0 0.2 3.55 3.38 1.603
param Mo6+6 1.467 90 3.052 0.056 12 3.4 0 0.2 3.465 3.755 1.53
param Mo3+6 1.484 109.47 3.052 0.056 12 3.4 0 0.2 3.465 3.755 1.53
param Tc6+5 1.322 90 2.998 0.048 12 3.4 0 0.2 3.29 3.99 1.5
param Ru6+2 1.478 90 2.963 0.056 12 3.4 0 0.2 3.575 4.015 1.5
param Rh6+3 1.332 90 2.929 0.053 12 3.5 0 0.2 3.975 4.005 1.509
param Pd4+2 1.338 90 2.899 0.048 12 3.21 0 0.2 4.32 4 1.544
param Ag1+1 1.386 180 3.148 0.036 12 1.956 0 0.2 4.436 3.134 1.622
param Cd3+2 1.403 109.47 2.848 0.228 12 1.65 0 0.2 5.034 3.957 1.6
param In3+3 1.459 109.47 4.463 0.599 11 2.07 0 0.2 3.506 2.896 1.404
param Sn3 1.398 109.47 4.392 0.567 12 2.961 0.199 0.2 3.987 3.124 1.354
param Sb3+3 1.407 91.6 4.42 0.449 13 2.704 1.1 0.2 4.899 3.342 1.404
param Te3+2 1.386 90.25 4.47 0.398 14 2.882 0.3 0.2 5.816 3.526 1.38
param I_ 1.382 180 4.5 0.339 15 2.65 0 0.2 6.822 3.762 1.333
param Xe4+4 1.267 90 4.404 0.332 12 0.556 0 0.2 7.595 4.975 2.459
param Cs 2.57 180 4.517 0.045 12 1.573 0 0.1 2.183 1.711 2.984
param Ba6+2 2.277 90 3.703 0.364 12 2.727 0 0.1 2.814 2.396 2.442
param La3+3 1.943 109.47 3.522 0.017 12 3.3 0 0.1 2.8355 2.7415 2.071
param Ce6+3 1.841 90 3.556 0.013 12 3.3 0 0.1 2.774 2.692 1.925
param Pr6+3 1.823 90 3.606 0.01 12 3.3 0 0.1 2.858 2.564 2.007
param Nd6+3 1.816 90 3.575 0.01 12 3.3 0 0.1 2.8685 2.6205 2.007
param Pm6+3 1.801 90 3.547 0.009 12 3.3 0 0.1 2.881 2.673 2
param Sm6+3 1.78 90 3.52 0.008 12 3.3 0 0.1 2.9115 2.7195 1.978
param Eu6+3 1.771 90 3.493 0.008 12 3.3 0 0.1 2.8785 2.7875 2.227
param Gd6+3 1.735 90 3.368 0.009 12 3.3 0 0.1 3.1665 2.9745 1.968
param Tb6+3 1.732 90 3.451 0.007 12 3.3 0 0.1 3.018 2.834 1.954
param Dy6+3 1.71 90 3.428 0.007 12 3.3 0 0.1 3.0555 2.8715 1.934
param Ho6+3 1.696 90 3.409 0.007 12 3.416 0 0.1 3.127 2.891 1.925
param Er6+3 1.673 90 3.391 0.007 12 3.3 0 0.1 3.1865 2.9145 1.915
param Tm6+3 1.66 90 3.374 0.006 12 3.3 0 0.1 3.2514 2.9329 2
param Yb6+3 1.637 90 3.355 0.228 12 2.618 0 0.1 3.2889 2.965 2.158
param Lu6+3 1.671 90 3.64 0.041 12 3.271 0 0.1 2.9629 2.4629 1.896
param Hf3+4 1.611 109.47 3.141 0.072 12 3.921 0 0.1 3.7 3.4 1.759
param Ta3+5 1.511 109.47 3.17 0.081 12 4.075 0 0.1 5.1 2.85 1.605
param W_6+6 1.392 90 3.069 0.067 12 3.7 0 0.1 4.63 3.31 1.538
param W_3+4 1.526 109.47 3.069 0.067 12 3.7 0 0.1 4.63 3.31 1.538
param W_3+6 1.38 109.47 3.069 0.067 12 3.7 0 0.1 4.63 3.31 1.538
param Re6+5 1.372 90 2.954 0.066 12 3.7 0 0.1 3.96 3.92 1.6
param Re3+7 1.314 109.47 2.954 0.066 12 3.7 0 0.1 3.96 3.92 1.6
param Os6+6 1.372 90 3.12 0.037 12 3.7 0 0.1 5.14 3.63 1.7
param Ir6+3 1.371 90 2.84 0.073 12 3.731 0 0.1 5 4 1.866
param Pt4+2 1.364 90 2.754 0.08 12 3.382 0 0.1 4.79 4.43 1.557
param Au4+3 1.262 90 3.293 0.039 12 2.625 0 0.1 4.894 2.586 1.618
param Hg1+2 1.34 180 2.705 0.385 12 1.75 0 0.1 6.27 4.16 1.6
param Tl3+3 1.518 120 4.347 0.68 11 2.068 0 0.1 3.2 2.9 1.53
param Pb3 1.459 109.47 4.297 0.663 12 2.846 0.1 0.1 3.9 3.53 1.444
param Bi3+3 1.512 90 4.37 0.518 13 2.47 1 0.1 4.69 3.74 1.514
param Po3+2 1.5 90 4.709 0.325 14 2.33 0.3 0.1 4.21 4.21 1.48
param At 1.545 180 4.75 0.284 15 2.24 0 0.1 4.75 4.75 1.47
param Rn4+4 1.42 90 4.765 0.248 16 0.583 0 0.1 5.37 5.37 2.2
param Fr 2.88 180 4.9 0.05 12 1.847 0 0 2 2 2.3
param Ra6+2 2.512 90 3.677 0.404 12 2.92 0 0 2.843 2.434 2.2
param Ac6+3 1.983 90 3.478 0.033 12 3.9 0 0 2.835 2.835 2.108
param Th6+4 1.721 90 3.396 0.026 12 4.202 0 0 3.175 2.905 2.018
param Pa6+4 1.711 90 3.424 0.022 12 3.9 0 0 2.985 2.905 1.8
param U_6+4 1.684 90 3.395 0.022 12 3.9 0 0 3.341 2.853 1.713
param Np6+4 1.666 90 3.424 0.019 12 3.9 0 0 3.549 2.717 1.8
param Pu6+4 1.657 90 3.424 0.016 12 3.9 0 0 3.243 2.819 1.84
param Am6+4 1.66 90 3.381 0.014 12 3.9 0 0 2.9895 3.0035 1.942
param Cm6+3 1.801 90 3.326 0.013 12 3.9 0 0 2.8315 3.1895 1.9
param Bk6+3 1.761 90 3.339 0.013 12 3.9 0 0 3.1935 3.0355 1.9
param Cf6+3 1.75 90 3.313 0.013 12 3.9 0 0 3.197 3.101 1.9
param Es6+3 1.724 90 3.299 0.012 12 3.9 0 0 3.333 3.089 1.9
param Fm6+3 1.712 90 3.286 0.012 12 3.9 0 0 3.4 3.1 1.9
param Md6+3 1.689 90 3.274 0.011 12 3.9 0 0 3.47 3.11 1.9
param No6+3 1.679 90 3.248 0.011 12 3.9 0 0 3.475 3.175 1.9
param Lw6+3 1.698 90 3.236 0.011 12 3.9 0 0 3.5 3.2 1.9