#
# $RCSfile: DREIDINGAtomTypes.csv,v $
# $Date: 2015/02/28 20:48:22 $
# $Revision: 1.12 $
#
# Author: Manish Sud <msud@san.rr.com>
#
# Copyright (C) 2015 Manish Sud. All rights reserved.
#
# This file is part of MayaChemTools.
#
# MayaChemTools is free software; you can redistribute it and/or modify it under
# the terms of the GNU Lesser General Public License as published by the Free
# Software Foundation; either version 3 of the License, or (at your option) any
# later version.
#
# MayaChemTools is distributed in the hope that it will be useful, but without
# any warranty; without even the implied warranty of merchantability of fitness
# for a particular purpose.  See the GNU Lesser General Public License for more
# details.
#
# You should have received a copy of the GNU Lesser General Public License
# along with MayaChemTools; if not, see <http://www.gnu.org/licenses/> or
# write to the Free Software Foundation Inc., 59 Temple Place, Suite 330,
# Boston, MA, 02111-1307, USA.
#
#
# Original data source:
#     o Table I, Mayo et al. [ Ref 88 ]
#
# Notes:
#     o 37 DREIDING atom types are listed
#     o AtomTypes::DREIDINGAtomTypes.pm module is used to assign DREIDING atom types
#     o Units: 
#         o ValenceBondRadius and NonBondRadius: Angstroms
#         o ValenceAngle: Degrees
#     o Five-character mnemonic label for DREIDING atom types
#         o First two characters correspond to chemical symbol with an underscore as second
#           character for elements with one character symbol
#         o Third character describes hybridization: 1 - linear (sp); 2 - trigonal (sp2);
#           3 = tetrahedral (sp3); R - sp2 involved in resonance situation
#         o Fourth character used to indicate number of implicit hydrogens
#         o Fourth and fifth characters are used as indicators of alternate parameters: formal oxidation
#           state, bridging hydrogens and so on. The _HB type denotes a hydrogen atom capable
#           of forming hydrogen bonds attached to (N, O, F). The H_b is the bridging hydrogen
#           of diborane.
#
#
"AtomType","ValenceBondRadius","ValenceAngle"
"H_","0.330","180.0"
"H__HB","0.330","180.0"
"H___b","0.510","90.0"
"B_3","0.880","109.471"
"B_2","0.790","120.0"
"C_3","0.770","109.471"
"C_R","0.700","120.0"
"C_2","0.670","120.0"
"C_1","0.602","180.0"
"N_3","0.702","106.7"
"N_R","0.650","120.0"
"N_2","0.615","120.0"
"N_1","0.556","180.0"
"O_3","0.660","104.51"
"O_R","0.660","120.0"
"O_2","0.560","120.0"
"O_1","0.528","180.0"
"F_","0.61","180.0"
"Al3","1.047","109.471"
"Si3","0.937","109.471"
"P_3","0.890","93.3"
"S_3","1.040","92.1"
"Cl","0.997","180.0"
"Ga3","1.210","109.471"
"Ge3","1.210","109.471"
"As3","1.210","92.1"
"Se3","1.210","90.6"
"Br","1.167","180.0"
"In3","1.390","109.471"
"Sn3","1.373","109.471"
"Sb3","1.432","91.6"
"Te3","1.280","90.3"
"I_","1.360","180.0"
"Na","1.860","90.0"
"Ca","1.940","90.0"
"Fe","1.285","90.0"
"Zn","1.330","109.471"
