# http://rdkit.svn.sourceforge.net/viewvc/rdkit/trunk/Code/ForceField/UFF/Params.cpp?revision=2044&view=markup
# Accessed on 2012.5.8.
#
-# Atom an r1 theta0 x1 D1 zeta Z1 Vi Uj Xi Hard Radius
+# Atom an r1 theta0 x1 D1 zeta Z1 Vi Uj Xi Hard Radius Description
UFFParams = [
-["H_", 1, 0.354, 180, 2.886, 0.044, 12, 0.712, 0, 0, 4.528, 6.9452, 0.371],
-["H_b", 1, 0.46, 83.5, 2.886, 0.044, 12, 0.712, 0, 0, 4.528, 6.9452, 0.371],
-["He4+4", 2, 0.849, 90, 2.362, 0.056, 15.24, 0.098, 0, 0, 9.66, 14.92, 1.3],
-["Li", 3, 1.336, 180, 2.451, 0.025, 12, 1.026, 0, 2, 3.006, 2.386, 1.557],
-["Be3+2", 4, 1.074, 109.47, 2.745, 0.085, 12, 1.565, 0, 2, 4.877, 4.443, 1.24],
-["B_3", 5, 0.838, 109.47, 4.083, 0.18, 12.052, 1.755, 0, 2, 5.11, 4.75, 0.822],
-["B_2", 5, 0.828, 120, 4.083, 0.18, 12.052, 1.755, 0, 2, 5.11, 4.75, 0.822],
-["C_3", 6, 0.757, 109.47, 3.851, 0.105, 12.73, 1.912, 2.119, 2, 5.343, 5.063, 0.759],
-["C_R", 6, 0.729, 120, 3.851, 0.105, 12.73, 1.912, 0, 2, 5.343, 5.063, 0.759],
-["C_2", 6, 0.732, 120, 3.851, 0.105, 12.73, 1.912, 0, 2, 5.343, 5.063, 0.759],
-["C_1", 6, 0.706, 180, 3.851, 0.105, 12.73, 1.912, 0, 2, 5.343, 5.063, 0.759],
-["N_3", 7, 0.7, 106.7, 3.66, 0.069, 13.407, 2.544, 0.45, 2, 6.899, 5.88, 0.715],
-["N_R", 7, 0.699, 120, 3.66, 0.069, 13.407, 2.544, 0, 2, 6.899, 5.88, 0.715],
-["N_2", 7, 0.685, 111.2, 3.66, 0.069, 13.407, 2.544, 0, 2, 6.899, 5.88, 0.715],
-["N_1", 7, 0.656, 180, 3.66, 0.069, 13.407, 2.544, 0, 2, 6.899, 5.88, 0.715],
-["O_3", 8, 0.658, 104.51, 3.5, 0.06, 14.085, 2.3, 0.018, 2, 8.741, 6.682, 0.669],
-["O_3_z", 8, 0.528, 146, 3.5, 0.06, 14.085, 2.3, 0.018, 2, 8.741, 6.682, 0.669],
-["O_R", 8, 0.68, 110, 3.5, 0.06, 14.085, 2.3, 0, 2, 8.741, 6.682, 0.669],
-["O_2", 8, 0.634, 120, 3.5, 0.06, 14.085, 2.3, 0, 2, 8.741, 6.682, 0.669],
-["O_1", 8, 0.639, 180, 3.5, 0.06, 14.085, 2.3, 0, 2, 8.741, 6.682, 0.669],
-["F_", 9, 0.668, 180, 3.364, 0.05, 14.762, 1.735, 0, 2, 10.874, 7.474, 0.706],
-["Ne4+4", 10, 0.92, 90, 3.243, 0.042, 15.44, 0.194, 0, 2, 11.04, 10.55, 1.768],
-["Na", 11, 1.539, 180, 2.983, 0.03, 12, 1.081, 0, 1.25, 2.843, 2.296, 2.085],
-["Mg3+2", 12, 1.421, 109.47, 3.021, 0.111, 12, 1.787, 0, 1.25, 3.951, 3.693, 1.5],
-["Al3", 13, 1.244, 109.47, 4.499, 0.505, 11.278, 1.792, 0, 1.25, 4.06, 3.59, 1.201],
-["Si3", 14, 1.117, 109.47, 4.295, 0.402, 12.175, 2.323, 1.225, 1.25, 4.168, 3.487, 1.176],
-["P_3+3", 15, 1.101, 93.8, 4.147, 0.305, 13.072, 2.863, 2.4, 1.25, 5.463, 4, 1.102],
-["P_3+5", 15, 1.056, 109.47, 4.147, 0.305, 13.072, 2.863, 2.4, 1.25, 5.463, 4, 1.102],
-["P_3+q", 15, 1.056, 109.47, 4.147, 0.305, 13.072, 2.863, 2.4, 1.25, 5.463, 4, 1.102],
-["S_3+2", 16, 1.064, 92.1, 4.035, 0.274, 13.969, 2.703, 0.484, 1.25, 6.928, 4.486, 1.047],
-["S_3+4", 16, 1.049, 103.2, 4.035, 0.274, 13.969, 2.703, 0.484, 1.25, 6.928, 4.486, 1.047],
-["S_3+6", 16, 1.027, 109.47, 4.035, 0.274, 13.969, 2.703, 0.484, 1.25, 6.928, 4.486, 1.047],
-["S_R", 16, 1.077, 92.2, 4.035, 0.274, 13.969, 2.703, 0, 1.25, 6.928, 4.486, 1.047],
-["S_2", 16, 0.854, 120, 4.035, 0.274, 13.969, 2.703, 0, 1.25, 6.928, 4.486, 1.047],
-["Cl", 17, 1.044, 180, 3.947, 0.227, 14.866, 2.348, 0, 1.25, 8.564, 4.946, 0.994],
-["Ar4+4", 18, 1.032, 90, 3.868, 0.185, 15.763, 0.3, 0, 1.25, 9.465, 6.355, 2.108],
-["K_", 19, 1.953, 180, 3.812, 0.035, 12, 1.165, 0, 0.7, 2.421, 1.92, 2.586],
-["Ca6+2", 20, 1.761, 90, 3.399, 0.238, 12, 2.141, 0, 0.7, 3.231, 2.88, 2],
-["Sc3+3", 21, 1.513, 109.47, 3.295, 0.019, 12, 2.592, 0, 0.7, 3.395, 3.08, 1.75],
-["Ti3+4", 22, 1.412, 109.47, 3.175, 0.017, 12, 2.659, 0, 0.7, 3.47, 3.38, 1.607],
-["Ti6+4", 22, 1.412, 90, 3.175, 0.017, 12, 2.659, 0, 0.7, 3.47, 3.38, 1.607],
-["V_3+5", 23, 1.402, 109.47, 3.144, 0.016, 12, 2.679, 0, 0.7, 3.65, 3.41, 1.47],
-["Cr6+3", 24, 1.345, 90, 3.023, 0.015, 12, 2.463, 0, 0.7, 3.415, 3.865, 1.402],
-["Mn6+2", 25, 1.382, 90, 2.961, 0.013, 12, 2.43, 0, 0.7, 3.325, 4.105, 1.533],
-["Fe3+2", 26, 1.27, 109.47, 2.912, 0.013, 12, 2.43, 0, 0.7, 3.76, 4.14, 1.393],
-["Fe6+2", 26, 1.335, 90, 2.912, 0.013, 12, 2.43, 0, 0.7, 3.76, 4.14, 1.393],
-["Co6+3", 27, 1.241, 90, 2.872, 0.014, 12, 2.43, 0, 0.7, 4.105, 4.175, 1.406],
-["Ni4+2", 28, 1.164, 90, 2.834, 0.015, 12, 2.43, 0, 0.7, 4.465, 4.205, 1.398],
-["Cu3+1", 29, 1.302, 109.47, 3.495, 0.005, 12, 1.756, 0, 0.7, 4.2, 4.22, 1.434],
-["Zn3+2", 30, 1.193, 109.47, 2.763, 0.124, 12, 1.308, 0, 0.7, 5.106, 4.285, 1.4],
-["Ga3+3", 31, 1.26, 109.47, 4.383, 0.415, 11, 1.821, 0, 0.7, 3.641, 3.16, 1.211],
-["Ge3", 32, 1.197, 109.47, 4.28, 0.379, 12, 2.789, 0.701, 0.7, 4.051, 3.438, 1.189],
-["As3+3", 33, 1.211, 92.1, 4.23, 0.309, 13, 2.864, 1.5, 0.7, 5.188, 3.809, 1.204],
-["Se3+2", 34, 1.19, 90.6, 4.205, 0.291, 14, 2.764, 0.335, 0.7, 6.428, 4.131, 1.224],
-["Br", 35, 1.192, 180, 4.189, 0.251, 15, 2.519, 0, 0.7, 7.79, 4.425, 1.141],
-["Kr4+4", 36, 1.147, 90, 4.141, 0.22, 16, 0.452, 0, 0.7, 8.505, 5.715, 2.27],
-["Rb", 37, 2.26, 180, 4.114, 0.04, 12, 1.592, 0, 0.2, 2.331, 1.846, 2.77],
-["Sr6+2", 38, 2.052, 90, 3.641, 0.235, 12, 2.449, 0, 0.2, 3.024, 2.44, 2.415],
-["Y_3+3", 39, 1.698, 109.47, 3.345, 0.072, 12, 3.257, 0, 0.2, 3.83, 2.81, 1.998],
-["Zr3+4", 40, 1.564, 109.47, 3.124, 0.069, 12, 3.667, 0, 0.2, 3.4, 3.55, 1.758],
-["Nb3+5", 41, 1.473, 109.47, 3.165, 0.059, 12, 3.618, 0, 0.2, 3.55, 3.38, 1.603],
-["Mo6+6", 42, 1.467, 90, 3.052, 0.056, 12, 3.4, 0, 0.2, 3.465, 3.755, 1.53],
-["Mo3+6", 42, 1.484, 109.47, 3.052, 0.056, 12, 3.4, 0, 0.2, 3.465, 3.755, 1.53],
-["Tc6+5", 43, 1.322, 90, 2.998, 0.048, 12, 3.4, 0, 0.2, 3.29, 3.99, 1.5],
-["Ru6+2", 44, 1.478, 90, 2.963, 0.056, 12, 3.4, 0, 0.2, 3.575, 4.015, 1.5],
-["Rh6+3", 45, 1.332, 90, 2.929, 0.053, 12, 3.5, 0, 0.2, 3.975, 4.005, 1.509],
-["Pd4+2", 46, 1.338, 90, 2.899, 0.048, 12, 3.21, 0, 0.2, 4.32, 4, 1.544],
-["Ag1+1", 47, 1.386, 180, 3.148, 0.036, 12, 1.956, 0, 0.2, 4.436, 3.134, 1.622],
-["Cd3+2", 48, 1.403, 109.47, 2.848, 0.228, 12, 1.65, 0, 0.2, 5.034, 3.957, 1.6],
-["In3+3", 49, 1.459, 109.47, 4.463, 0.599, 11, 2.07, 0, 0.2, 3.506, 2.896, 1.404],
-["Sn3", 50, 1.398, 109.47, 4.392, 0.567, 12, 2.961, 0.199, 0.2, 3.987, 3.124, 1.354],
-["Sb3+3", 51, 1.407, 91.6, 4.42, 0.449, 13, 2.704, 1.1, 0.2, 4.899, 3.342, 1.404],
-["Te3+2", 52, 1.386, 90.25, 4.47, 0.398, 14, 2.882, 0.3, 0.2, 5.816, 3.526, 1.38],
-["I_", 53, 1.382, 180, 4.5, 0.339, 15, 2.65, 0, 0.2, 6.822, 3.762, 1.333],
-["Xe4+4", 54, 1.267, 90, 4.404, 0.332, 12, 0.556, 0, 0.2, 7.595, 4.975, 2.459],
-["Cs", 55, 2.57, 180, 4.517, 0.045, 12, 1.573, 0, 0.1, 2.183, 1.711, 2.984],
-["Ba6+2", 56, 2.277, 90, 3.703, 0.364, 12, 2.727, 0, 0.1, 2.814, 2.396, 2.442],
-["La3+3", 57, 1.943, 109.47, 3.522, 0.017, 12, 3.3, 0, 0.1, 2.8355, 2.7415, 2.071],
-["Ce6+3", 58, 1.841, 90, 3.556, 0.013, 12, 3.3, 0, 0.1, 2.774, 2.692, 1.925],
-["Pr6+3", 59, 1.823, 90, 3.606, 0.01, 12, 3.3, 0, 0.1, 2.858, 2.564, 2.007],
-["Nd6+3", 60, 1.816, 90, 3.575, 0.01, 12, 3.3, 0, 0.1, 2.8685, 2.6205, 2.007],
-["Pm6+3", 61, 1.801, 90, 3.547, 0.009, 12, 3.3, 0, 0.1, 2.881, 2.673, 2],
-["Sm6+3", 62, 1.78, 90, 3.52, 0.008, 12, 3.3, 0, 0.1, 2.9115, 2.7195, 1.978],
-["Eu6+3", 63, 1.771, 90, 3.493, 0.008, 12, 3.3, 0, 0.1, 2.8785, 2.7875, 2.227],
-["Gd6+3", 64, 1.735, 90, 3.368, 0.009, 12, 3.3, 0, 0.1, 3.1665, 2.9745, 1.968],
-["Tb6+3", 65, 1.732, 90, 3.451, 0.007, 12, 3.3, 0, 0.1, 3.018, 2.834, 1.954],
-["Dy6+3", 66, 1.71, 90, 3.428, 0.007, 12, 3.3, 0, 0.1, 3.0555, 2.8715, 1.934],
-["Ho6+3", 67, 1.696, 90, 3.409, 0.007, 12, 3.416, 0, 0.1, 3.127, 2.891, 1.925],
-["Er6+3", 68, 1.673, 90, 3.391, 0.007, 12, 3.3, 0, 0.1, 3.1865, 2.9145, 1.915],
-["Tm6+3", 69, 1.66, 90, 3.374, 0.006, 12, 3.3, 0, 0.1, 3.2514, 2.9329, 2],
-["Yb6+3", 70, 1.637, 90, 3.355, 0.228, 12, 2.618, 0, 0.1, 3.2889, 2.965, 2.158],
-["Lu6+3", 71, 1.671, 90, 3.64, 0.041, 12, 3.271, 0, 0.1, 2.9629, 2.4629, 1.896],
-["Hf3+4", 72, 1.611, 109.47, 3.141, 0.072, 12, 3.921, 0, 0.1, 3.7, 3.4, 1.759],
-["Ta3+5", 73, 1.511, 109.47, 3.17, 0.081, 12, 4.075, 0, 0.1, 5.1, 2.85, 1.605],
-["W_6+6", 74, 1.392, 90, 3.069, 0.067, 12, 3.7, 0, 0.1, 4.63, 3.31, 1.538],
-["W_3+4", 74, 1.526, 109.47, 3.069, 0.067, 12, 3.7, 0, 0.1, 4.63, 3.31, 1.538],
-["W_3+6", 74, 1.38, 109.47, 3.069, 0.067, 12, 3.7, 0, 0.1, 4.63, 3.31, 1.538],
-["Re6+5", 75, 1.372, 90, 2.954, 0.066, 12, 3.7, 0, 0.1, 3.96, 3.92, 1.6],
-["Re3+7", 75, 1.314, 109.47, 2.954, 0.066, 12, 3.7, 0, 0.1, 3.96, 3.92, 1.6],
-["Os6+6", 76, 1.372, 90, 3.12, 0.037, 12, 3.7, 0, 0.1, 5.14, 3.63, 1.7],
-["Ir6+3", 77, 1.371, 90, 2.84, 0.073, 12, 3.731, 0, 0.1, 5, 4, 1.866],
-["Pt4+2", 78, 1.364, 90, 2.754, 0.08, 12, 3.382, 0, 0.1, 4.79, 4.43, 1.557],
-["Au4+3", 79, 1.262, 90, 3.293, 0.039, 12, 2.625, 0, 0.1, 4.894, 2.586, 1.618],
-["Hg1+2", 80, 1.34, 180, 2.705, 0.385, 12, 1.75, 0, 0.1, 6.27, 4.16, 1.6],
-["Tl3+3", 81, 1.518, 120, 4.347, 0.68, 11, 2.068, 0, 0.1, 3.2, 2.9, 1.53],
-["Pb3", 82, 1.459, 109.47, 4.297, 0.663, 12, 2.846, 0.1, 0.1, 3.9, 3.53, 1.444],
-["Bi3+3", 83, 1.512, 90, 4.37, 0.518, 13, 2.47, 1, 0.1, 4.69, 3.74, 1.514],
-["Po3+2", 84, 1.5, 90, 4.709, 0.325, 14, 2.33, 0.3, 0.1, 4.21, 4.21, 1.48],
-["At", 85, 1.545, 180, 4.75, 0.284, 15, 2.24, 0, 0.1, 4.75, 4.75, 1.47],
-["Rn4+4", 86, 1.42, 90, 4.765, 0.248, 16, 0.583, 0, 0.1, 5.37, 5.37, 2.2],
-["Fr", 87, 2.88, 180, 4.9, 0.05, 12, 1.847, 0, 0, 2, 2, 2.3],
-["Ra6+2", 88, 2.512, 90, 3.677, 0.404, 12, 2.92, 0, 0, 2.843, 2.434, 2.2],
-["Ac6+3", 89, 1.983, 90, 3.478, 0.033, 12, 3.9, 0, 0, 2.835, 2.835, 2.108],
-["Th6+4", 90, 1.721, 90, 3.396, 0.026, 12, 4.202, 0, 0, 3.175, 2.905, 2.018],
-["Pa6+4", 91, 1.711, 90, 3.424, 0.022, 12, 3.9, 0, 0, 2.985, 2.905, 1.8],
-["U_6+4", 92, 1.684, 90, 3.395, 0.022, 12, 3.9, 0, 0, 3.341, 2.853, 1.713],
-["Np6+4", 93, 1.666, 90, 3.424, 0.019, 12, 3.9, 0, 0, 3.549, 2.717, 1.8],
-["Pu6+4", 94, 1.657, 90, 3.424, 0.016, 12, 3.9, 0, 0, 3.243, 2.819, 1.84],
-["Am6+4", 95, 1.66, 90, 3.381, 0.014, 12, 3.9, 0, 0, 2.9895, 3.0035, 1.942],
-["Cm6+3", 96, 1.801, 90, 3.326, 0.013, 12, 3.9, 0, 0, 2.8315, 3.1895, 1.9],
-["Bk6+3", 97, 1.761, 90, 3.339, 0.013, 12, 3.9, 0, 0, 3.1935, 3.0355, 1.9],
-["Cf6+3", 98, 1.75, 90, 3.313, 0.013, 12, 3.9, 0, 0, 3.197, 3.101, 1.9],
-["Es6+3", 99, 1.724, 90, 3.299, 0.012, 12, 3.9, 0, 0, 3.333, 3.089, 1.9],
-["Fm6+3", 100, 1.712, 90, 3.286, 0.012, 12, 3.9, 0, 0, 3.4, 3.1, 1.9],
-["Md6+3", 101, 1.689, 90, 3.274, 0.011, 12, 3.9, 0, 0, 3.47, 3.11, 1.9],
-["No6+3", 102, 1.679, 90, 3.248, 0.011, 12, 3.9, 0, 0, 3.475, 3.175, 1.9],
-["Lw6+3", 103, 1.698, 90, 3.236, 0.011, 12, 3.9, 0, 0, 3.5, 3.2, 1.9]
+["H_", 1, 0.354, 180, 2.886, 0.044, 12, 0.712, 0, 0, 4.528, 6.9452, 0.371, "H generic"],
+["H_b", 1, 0.46, 83.5, 2.886, 0.044, 12, 0.712, 0, 0, 4.528, 6.9452, 0.371, "H bridging B-H-B"],
+["He4+4", 2, 0.849, 90, 2.362, 0.056, 15.24, 0.098, 0, 0, 9.66, 14.92, 1.3, "He"],
+["Li", 3, 1.336, 180, 2.451, 0.025, 12, 1.026, 0, 2, 3.006, 2.386, 1.557, "Li"],
+["Be3+2", 4, 1.074, 109.47, 2.745, 0.085, 12, 1.565, 0, 2, 4.877, 4.443, 1.24, "Be2+ tetrahedral"],
+["B_3", 5, 0.838, 109.47, 4.083, 0.18, 12.052, 1.755, 0, 2, 5.11, 4.75, 0.822, "B tetrahedral"],
+["B_2", 5, 0.828, 120, 4.083, 0.18, 12.052, 1.755, 0, 2, 5.11, 4.75, 0.822, "B trigonal"],
+["C_3", 6, 0.757, 109.47, 3.851, 0.105, 12.73, 1.912, 2.119, 2, 5.343, 5.063, 0.759, "C sp3"],
+["C_R", 6, 0.729, 120, 3.851, 0.105, 12.73, 1.912, 0, 2, 5.343, 5.063, 0.759, "C aromatic"],
+["C_2", 6, 0.732, 120, 3.851, 0.105, 12.73, 1.912, 0, 2, 5.343, 5.063, 0.759, "C sp2"],
+["C_1", 6, 0.706, 180, 3.851, 0.105, 12.73, 1.912, 0, 2, 5.343, 5.063, 0.759, "C sp"],
+["N_3", 7, 0.7, 106.7, 3.66, 0.069, 13.407, 2.544, 0.45, 2, 6.899, 5.88, 0.715, "N sp3"],
+["N_R", 7, 0.699, 120, 3.66, 0.069, 13.407, 2.544, 0, 2, 6.899, 5.88, 0.715, "N aromatic"],
+["N_2", 7, 0.685, 111.2, 3.66, 0.069, 13.407, 2.544, 0, 2, 6.899, 5.88, 0.715, "N sp2"],
+["N_1", 7, 0.656, 180, 3.66, 0.069, 13.407, 2.544, 0, 2, 6.899, 5.88, 0.715, "N sp"],
+["O_3", 8, 0.658, 104.51, 3.5, 0.06, 14.085, 2.3, 0.018, 2, 8.741, 6.682, 0.669, "O tetrahedral"],
+["O_3_z", 8, 0.528, 146, 3.5, 0.06, 14.085, 2.3, 0.018, 2, 8.741, 6.682, 0.669, "O tetrahedral (zeolite)"],
+["O_R", 8, 0.68, 110, 3.5, 0.06, 14.085, 2.3, 0, 2, 8.741, 6.682, 0.669, "O aromatic"],
+["O_2", 8, 0.634, 120, 3.5, 0.06, 14.085, 2.3, 0, 2, 8.741, 6.682, 0.669, "O trigonal"],
+["O_1", 8, 0.639, 180, 3.5, 0.06, 14.085, 2.3, 0, 2, 8.741, 6.682, 0.669, "O linear"],
+["F_", 9, 0.668, 180, 3.364, 0.05, 14.762, 1.735, 0, 2, 10.874, 7.474, 0.706, "F"],
+["Ne4+4", 10, 0.92, 90, 3.243, 0.042, 15.44, 0.194, 0, 2, 11.04, 10.55, 1.768, "Ne"],
+["Na", 11, 1.539, 180, 2.983, 0.03, 12, 1.081, 0, 1.25, 2.843, 2.296, 2.085, "Na"],
+["Mg3+2", 12, 1.421, 109.47, 3.021, 0.111, 12, 1.787, 0, 1.25, 3.951, 3.693, 1.5, "Mg2+ tetrahedral"],
+["Al3", 13, 1.244, 109.47, 4.499, 0.505, 11.278, 1.792, 0, 1.25, 4.06, 3.59, 1.201, "Al tetrahedral"],
+["Si3", 14, 1.117, 109.47, 4.295, 0.402, 12.175, 2.323, 1.225, 1.25, 4.168, 3.487, 1.176, "Si tetrahedral"],
+["P_3+3", 15, 1.101, 93.8, 4.147, 0.305, 13.072, 2.863, 2.4, 1.25, 5.463, 4, 1.102, "P3+ tetrahedral"],
+["P_3+5", 15, 1.056, 109.47, 4.147, 0.305, 13.072, 2.863, 2.4, 1.25, 5.463, 4, 1.102, "P5+ tetrahedral"],
+["P_3+q", 15, 1.056, 109.47, 4.147, 0.305, 13.072, 2.863, 2.4, 1.25, 5.463, 4, 1.102, "P organometallic"],
+["S_3+2", 16, 1.064, 92.1, 4.035, 0.274, 13.969, 2.703, 0.484, 1.25, 6.928, 4.486, 1.047, "S2+ tetrahedral"],
+["S_3+4", 16, 1.049, 103.2, 4.035, 0.274, 13.969, 2.703, 0.484, 1.25, 6.928, 4.486, 1.047, "S4+ tetrahedral"],
+["S_3+6", 16, 1.027, 109.47, 4.035, 0.274, 13.969, 2.703, 0.484, 1.25, 6.928, 4.486, 1.047, "S6+ tetrahedral"],
+["S_R", 16, 1.077, 92.2, 4.035, 0.274, 13.969, 2.703, 0, 1.25, 6.928, 4.486, 1.047, "S aromatic"],
+["S_2", 16, 0.854, 120, 4.035, 0.274, 13.969, 2.703, 0, 1.25, 6.928, 4.486, 1.047, "S trigonal"],
+["Cl", 17, 1.044, 180, 3.947, 0.227, 14.866, 2.348, 0, 1.25, 8.564, 4.946, 0.994, "Cl"],
+["Ar4+4", 18, 1.032, 90, 3.868, 0.185, 15.763, 0.3, 0, 1.25, 9.465, 6.355, 2.108, "Ar"],
+["K_", 19, 1.953, 180, 3.812, 0.035, 12, 1.165, 0, 0.7, 2.421, 1.92, 2.586, "K"],
+["Ca6+2", 20, 1.761, 90, 3.399, 0.238, 12, 2.141, 0, 0.7, 3.231, 2.88, 2, "Ca2+ octahedral"],
+["Sc3+3", 21, 1.513, 109.47, 3.295, 0.019, 12, 2.592, 0, 0.7, 3.395, 3.08, 1.75, "Sc3+ tetrahedral"],
+["Ti3+4", 22, 1.412, 109.47, 3.175, 0.017, 12, 2.659, 0, 0.7, 3.47, 3.38, 1.607, "Ti4+ tetrahedral"],
+["Ti6+4", 22, 1.412, 90, 3.175, 0.017, 12, 2.659, 0, 0.7, 3.47, 3.38, 1.607, "Ti6+ octahedral"],
+["V_3+5", 23, 1.402, 109.47, 3.144, 0.016, 12, 2.679, 0, 0.7, 3.65, 3.41, 1.47, "V5+ tetrahedral"],
+["Cr6+3", 24, 1.345, 90, 3.023, 0.015, 12, 2.463, 0, 0.7, 3.415, 3.865, 1.402, "Cr3+ octahedral"],
+["Mn6+2", 25, 1.382, 90, 2.961, 0.013, 12, 2.43, 0, 0.7, 3.325, 4.105, 1.533, "Mn2+ octahedral"],
+["Fe3+2", 26, 1.27, 109.47, 2.912, 0.013, 12, 2.43, 0, 0.7, 3.76, 4.14, 1.393, "Fe2+ tetrahedral"],
+["Fe6+2", 26, 1.335, 90, 2.912, 0.013, 12, 2.43, 0, 0.7, 3.76, 4.14, 1.393, "Fe2+ octahedral"],
+["Co6+3", 27, 1.241, 90, 2.872, 0.014, 12, 2.43, 0, 0.7, 4.105, 4.175, 1.406, "Co3+ octahedral"],
+["Ni4+2", 28, 1.164, 90, 2.834, 0.015, 12, 2.43, 0, 0.7, 4.465, 4.205, 1.398, "Ni2+ square planar"],
+["Cu3+1", 29, 1.302, 109.47, 3.495, 0.005, 12, 1.756, 0, 0.7, 4.2, 4.22, 1.434, "Cu+ tetrahedral"],
+["Zn3+2", 30, 1.193, 109.47, 2.763, 0.124, 12, 1.308, 0, 0.7, 5.106, 4.285, 1.4, "Zn2+ tetrahedral"],
+["Ga3+3", 31, 1.26, 109.47, 4.383, 0.415, 11, 1.821, 0, 0.7, 3.641, 3.16, 1.211, "Ga3+ tetrahedral"],
+["Ge3", 32, 1.197, 109.47, 4.28, 0.379, 12, 2.789, 0.701, 0.7, 4.051, 3.438, 1.189, "Ge tetrahedral"],
+["As3+3", 33, 1.211, 92.1, 4.23, 0.309, 13, 2.864, 1.5, 0.7, 5.188, 3.809, 1.204, "As3+ tetrahedral"],
+["Se3+2", 34, 1.19, 90.6, 4.205, 0.291, 14, 2.764, 0.335, 0.7, 6.428, 4.131, 1.224, "Se2+ tetrahedral"],
+["Br", 35, 1.192, 180, 4.189, 0.251, 15, 2.519, 0, 0.7, 7.79, 4.425, 1.141, "Br"],
+["Kr4+4", 36, 1.147, 90, 4.141, 0.22, 16, 0.452, 0, 0.7, 8.505, 5.715, 2.27, "Kr"],
+["Rb", 37, 2.26, 180, 4.114, 0.04, 12, 1.592, 0, 0.2, 2.331, 1.846, 2.77, "Rb"],
+["Sr6+2", 38, 2.052, 90, 3.641, 0.235, 12, 2.449, 0, 0.2, 3.024, 2.44, 2.415, "Sr2+ octahedral"],
+["Y_3+3", 39, 1.698, 109.47, 3.345, 0.072, 12, 3.257, 0, 0.2, 3.83, 2.81, 1.998, "Y3+ tetrahedral"],
+["Zr3+4", 40, 1.564, 109.47, 3.124, 0.069, 12, 3.667, 0, 0.2, 3.4, 3.55, 1.758, "Zr4+ tetrahedral"],
+["Nb3+5", 41, 1.473, 109.47, 3.165, 0.059, 12, 3.618, 0, 0.2, 3.55, 3.38, 1.603, "Nb5+ tetrahedral"],
+["Mo6+6", 42, 1.467, 90, 3.052, 0.056, 12, 3.4, 0, 0.2, 3.465, 3.755, 1.53, "Mo6+ octahedral"],
+["Mo3+6", 42, 1.484, 109.47, 3.052, 0.056, 12, 3.4, 0, 0.2, 3.465, 3.755, 1.53, "Mo6+ tetrahedral"],
+["Tc6+5", 43, 1.322, 90, 2.998, 0.048, 12, 3.4, 0, 0.2, 3.29, 3.99, 1.5, "Tc5+ octahedral"],
+["Ru6+2", 44, 1.478, 90, 2.963, 0.056, 12, 3.4, 0, 0.2, 3.575, 4.015, 1.5, "Ru2+ octahedral"],
+["Rh6+3", 45, 1.332, 90, 2.929, 0.053, 12, 3.5, 0, 0.2, 3.975, 4.005, 1.509, "Rh3+ octahedral"],
+["Pd4+2", 46, 1.338, 90, 2.899, 0.048, 12, 3.21, 0, 0.2, 4.32, 4, 1.544, "Pd2+ square planar"],
+["Ag1+1", 47, 1.386, 180, 3.148, 0.036, 12, 1.956, 0, 0.2, 4.436, 3.134, 1.622, "Ag+ linear"],
+["Cd3+2", 48, 1.403, 109.47, 2.848, 0.228, 12, 1.65, 0, 0.2, 5.034, 3.957, 1.6, "Cd2+ tetrahedral"],
+["In3+3", 49, 1.459, 109.47, 4.463, 0.599, 11, 2.07, 0, 0.2, 3.506, 2.896, 1.404, "In3+ tetrahedral"],
+["Sn3", 50, 1.398, 109.47, 4.392, 0.567, 12, 2.961, 0.199, 0.2, 3.987, 3.124, 1.354, "Sn tetrahedral"],
+["Sb3+3", 51, 1.407, 91.6, 4.42, 0.449, 13, 2.704, 1.1, 0.2, 4.899, 3.342, 1.404, "Sb3+ tetrahedral"],
+["Te3+2", 52, 1.386, 90.25, 4.47, 0.398, 14, 2.882, 0.3, 0.2, 5.816, 3.526, 1.38, "Te2+ tetrahedral"],
+["I_", 53, 1.382, 180, 4.5, 0.339, 15, 2.65, 0, 0.2, 6.822, 3.762, 1.333, "I"],
+["Xe4+4", 54, 1.267, 90, 4.404, 0.332, 12, 0.556, 0, 0.2, 7.595, 4.975, 2.459, "Xe"],
+["Cs", 55, 2.57, 180, 4.517, 0.045, 12, 1.573, 0, 0.1, 2.183, 1.711, 2.984, "Cs"],
+["Ba6+2", 56, 2.277, 90, 3.703, 0.364, 12, 2.727, 0, 0.1, 2.814, 2.396, 2.442, "Ba2+ octahedral"],
+["La3+3", 57, 1.943, 109.47, 3.522, 0.017, 12, 3.3, 0, 0.1, 2.8355, 2.7415, 2.071, "La3+ tetrahedral"],
+["Ce6+3", 58, 1.841, 90, 3.556, 0.013, 12, 3.3, 0, 0.1, 2.774, 2.692, 1.925, "Ce3+ octahedral"],
+["Pr6+3", 59, 1.823, 90, 3.606, 0.01, 12, 3.3, 0, 0.1, 2.858, 2.564, 2.007, "Pr3+ octahedral"],
+["Nd6+3", 60, 1.816, 90, 3.575, 0.01, 12, 3.3, 0, 0.1, 2.8685, 2.6205, 2.007, "Nd3+ octahedral"],
+["Pm6+3", 61, 1.801, 90, 3.547, 0.009, 12, 3.3, 0, 0.1, 2.881, 2.673, 2, "Pm3+ octahedral"],
+["Sm6+3", 62, 1.78, 90, 3.52, 0.008, 12, 3.3, 0, 0.1, 2.9115, 2.7195, 1.978, "Sm3+ octahedral"],
+["Eu6+3", 63, 1.771, 90, 3.493, 0.008, 12, 3.3, 0, 0.1, 2.8785, 2.7875, 2.227, "Eu3+ octahedral"],
+["Gd6+3", 64, 1.735, 90, 3.368, 0.009, 12, 3.3, 0, 0.1, 3.1665, 2.9745, 1.968, "Gd3+ octahedral"],
+["Tb6+3", 65, 1.732, 90, 3.451, 0.007, 12, 3.3, 0, 0.1, 3.018, 2.834, 1.954, "Tb3+ octahedral"],
+["Dy6+3", 66, 1.71, 90, 3.428, 0.007, 12, 3.3, 0, 0.1, 3.0555, 2.8715, 1.934, "Dy3+ octahedral"],
+["Ho6+3", 67, 1.696, 90, 3.409, 0.007, 12, 3.416, 0, 0.1, 3.127, 2.891, 1.925, "Ho3+ octahedral"],
+["Er6+3", 68, 1.673, 90, 3.391, 0.007, 12, 3.3, 0, 0.1, 3.1865, 2.9145, 1.915, "Er3+ octahedral"],
+["Tm6+3", 69, 1.66, 90, 3.374, 0.006, 12, 3.3, 0, 0.1, 3.2514, 2.9329, 2, "Tm3+ octahedral"],
+["Yb6+3", 70, 1.637, 90, 3.355, 0.228, 12, 2.618, 0, 0.1, 3.2889, 2.965, 2.158, "Yb3+ octahedral"],
+["Lu6+3", 71, 1.671, 90, 3.64, 0.041, 12, 3.271, 0, 0.1, 2.9629, 2.4629, 1.896, "Lu3+ octahedral"],
+["Hf3+4", 72, 1.611, 109.47, 3.141, 0.072, 12, 3.921, 0, 0.1, 3.7, 3.4, 1.759, "Hf4+ tetrahedral"],
+["Ta3+5", 73, 1.511, 109.47, 3.17, 0.081, 12, 4.075, 0, 0.1, 5.1, 2.85, 1.605, "Ta5+ tetrahedral"],
+["W_6+6", 74, 1.392, 90, 3.069, 0.067, 12, 3.7, 0, 0.1, 4.63, 3.31, 1.538, "W6+ octahedral"],
+["W_3+4", 74, 1.526, 109.47, 3.069, 0.067, 12, 3.7, 0, 0.1, 4.63, 3.31, 1.538, "W4+ tetrahedral"],
+["W_3+6", 74, 1.38, 109.47, 3.069, 0.067, 12, 3.7, 0, 0.1, 4.63, 3.31, 1.538, "W6+ tetrahedral"],
+["Re6+5", 75, 1.372, 90, 2.954, 0.066, 12, 3.7, 0, 0.1, 3.96, 3.92, 1.6, "Re5+ octahedral"],
+["Re3+7", 75, 1.314, 109.47, 2.954, 0.066, 12, 3.7, 0, 0.1, 3.96, 3.92, 1.6, "Re7+ tetrahedral"],
+["Os6+6", 76, 1.372, 90, 3.12, 0.037, 12, 3.7, 0, 0.1, 5.14, 3.63, 1.7, "Os6+ octahedral"],
+["Ir6+3", 77, 1.371, 90, 2.84, 0.073, 12, 3.731, 0, 0.1, 5, 4, 1.866, "Ir3+ octahedral"],
+["Pt4+2", 78, 1.364, 90, 2.754, 0.08, 12, 3.382, 0, 0.1, 4.79, 4.43, 1.557, "Pt2+ square planar"],
+["Au4+3", 79, 1.262, 90, 3.293, 0.039, 12, 2.625, 0, 0.1, 4.894, 2.586, 1.618, "Au3+ tetrahedral"],
+["Hg1+2", 80, 1.34, 180, 2.705, 0.385, 12, 1.75, 0, 0.1, 6.27, 4.16, 1.6, "Hg2+ linear"],
+["Tl3+3", 81, 1.518, 120, 4.347, 0.68, 11, 2.068, 0, 0.1, 3.2, 2.9, 1.53, "Tl3+ tetrahedral"],
+["Pb3", 82, 1.459, 109.47, 4.297, 0.663, 12, 2.846, 0.1, 0.1, 3.9, 3.53, 1.444, "Pb tetrahedral"],
+["Bi3+3", 83, 1.512, 90, 4.37, 0.518, 13, 2.47, 1, 0.1, 4.69, 3.74, 1.514, "Bi3+ tetrahedral"],
+["Po3+2", 84, 1.5, 90, 4.709, 0.325, 14, 2.33, 0.3, 0.1, 4.21, 4.21, 1.48, "Po2+ tetrahedral"],
+["At", 85, 1.545, 180, 4.75, 0.284, 15, 2.24, 0, 0.1, 4.75, 4.75, 1.47, "At"],
+["Rn4+4", 86, 1.42, 90, 4.765, 0.248, 16, 0.583, 0, 0.1, 5.37, 5.37, 2.2, "Rn"],
+["Fr", 87, 2.88, 180, 4.9, 0.05, 12, 1.847, 0, 0, 2, 2, 2.3, "Fr"],
+["Ra6+2", 88, 2.512, 90, 3.677, 0.404, 12, 2.92, 0, 0, 2.843, 2.434, 2.2, "Ra2+ octahedral"],
+["Ac6+3", 89, 1.983, 90, 3.478, 0.033, 12, 3.9, 0, 0, 2.835, 2.835, 2.108, "Ac3+ octahedral"],
+["Th6+4", 90, 1.721, 90, 3.396, 0.026, 12, 4.202, 0, 0, 3.175, 2.905, 2.018, "Th4+ octahedral"],
+["Pa6+4", 91, 1.711, 90, 3.424, 0.022, 12, 3.9, 0, 0, 2.985, 2.905, 1.8, "Pa4+ octahedral"],
+["U_6+4", 92, 1.684, 90, 3.395, 0.022, 12, 3.9, 0, 0, 3.341, 2.853, 1.713, "U4+ octahedral"],
+["Np6+4", 93, 1.666, 90, 3.424, 0.019, 12, 3.9, 0, 0, 3.549, 2.717, 1.8, "Np4+ octahedral"],
+["Pu6+4", 94, 1.657, 90, 3.424, 0.016, 12, 3.9, 0, 0, 3.243, 2.819, 1.84, "Pu4+ octahedral"],
+["Am6+4", 95, 1.66, 90, 3.381, 0.014, 12, 3.9, 0, 0, 2.9895, 3.0035, 1.942, "Am4+ octahedral"],
+["Cm6+3", 96, 1.801, 90, 3.326, 0.013, 12, 3.9, 0, 0, 2.8315, 3.1895, 1.9, "Cm3+ octahedral"],
+["Bk6+3", 97, 1.761, 90, 3.339, 0.013, 12, 3.9, 0, 0, 3.1935, 3.0355, 1.9, "Bk3+ octahedral"],
+["Cf6+3", 98, 1.75, 90, 3.313, 0.013, 12, 3.9, 0, 0, 3.197, 3.101, 1.9, "Cf3+ octahedral"],
+["Es6+3", 99, 1.724, 90, 3.299, 0.012, 12, 3.9, 0, 0, 3.333, 3.089, 1.9, "Es3+ octahedral"],
+["Fm6+3", 100, 1.712, 90, 3.286, 0.012, 12, 3.9, 0, 0, 3.4, 3.1, 1.9, "Fm3+ octahedral"],
+["Md6+3", 101, 1.689, 90, 3.274, 0.011, 12, 3.9, 0, 0, 3.47, 3.11, 1.9, "Md3+ octahedral"],
+["No6+3", 102, 1.679, 90, 3.248, 0.011, 12, 3.9, 0, 0, 3.475, 3.175, 1.9, "No3+ octahedral"],
+["Lw6+3", 103, 1.698, 90, 3.236, 0.011, 12, 3.9, 0, 0, 3.5, 3.2, 1.9, "Lr3+ octahedral"]
]
# Calculate UFF bond length
uff_types.each_with_index { |p, i|
type_selects.push(item(:text, :title=>names[i] + "->"))
if p.length == 1
- type_selects.push(item(:text, :title=>UFFParams[p[0]][0]))
+ type_selects.push(item(:text, :title=>UFFParams[p[0]][13]))
else
subitems = p.map { |pp| UFFParams[pp][0] }
uff_idx = subitems.index(utypes[i]) || 0
- type_selects.push(item(:popup, :subitems=>p.map { |pp| UFFParams[pp][0] }, :tag=>"uff_type_#{i}", :action=>action_proc, :value=>uff_idx))
+ type_selects.push(item(:popup, :subitems=>p.map { |pp| UFFParams[pp][13] }, :tag=>"uff_type_#{i}", :action=>action_proc, :value=>uff_idx))
end
}
bond_orders = []
idx = indices[i]
next unless idx
ii = uff_types[i][hash["uff_type_#{i}"].to_i]
- puts "i = #{i}, idx = #{idx}, ii = #{ii}, UFFParams[ii][0] = #{UFFParams[ii][0].inspect}"
if ii
atoms[idx].uff_type = UFFParams[ii][0]
end
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