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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
LGA LGA 'PYRIMIDIN-2-AMINE ' non-polymer 12 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LGA
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
LGA N2 N NH2 0.000 0.000 0.000 0.000
LGA H2N1 H H 0.000 -0.150 -0.902 0.418
LGA H2N2 H H 0.000 -0.415 0.827 0.393
LGA C1 C CR6 0.000 0.758 0.100 -1.088
LGA N7 N NRD6 0.000 0.324 0.933 -2.076
LGA C3 C CR16 0.000 1.112 1.031 -3.145
LGA H3 H H 0.000 0.822 1.694 -3.951
LGA C5 C CR16 0.000 2.282 0.319 -3.257
LGA H5 H H 0.000 2.906 0.410 -4.137
LGA C4 C CR16 0.000 2.640 -0.512 -2.223
LGA H4 H H 0.000 3.556 -1.084 -2.304
LGA N1 N NRD6 0.000 1.895 -0.637 -1.123
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
LGA N2 n/a C1 START
LGA H2N1 N2 . .
LGA H2N2 N2 . .
LGA C1 N2 N7 .
LGA N7 C1 C3 .
LGA C3 N7 C5 .
LGA H3 C3 . .
LGA C5 C3 C4 .
LGA H5 C5 . .
LGA C4 C5 N1 .
LGA H4 C4 . .
LGA N1 C4 . END
LGA C1 N1 . ADD
loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
LGA C1 N2 single 1.355 0.020
LGA C1 N1 single 1.350 0.020
LGA N7 C1 double 1.350 0.020
LGA N1 C4 double 1.337 0.020
LGA C4 C5 single 1.390 0.020
LGA C5 C3 double 1.390 0.020
LGA C3 N7 single 1.337 0.020
LGA H2N1 N2 single 1.010 0.020
LGA H2N2 N2 single 1.010 0.020
LGA H4 C4 single 1.083 0.020
LGA H5 C5 single 1.083 0.020
LGA H3 C3 single 1.083 0.020
loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
LGA H2N1 N2 H2N2 120.000 3.000
LGA H2N1 N2 C1 120.000 3.000
LGA H2N2 N2 C1 120.000 3.000
LGA N2 C1 N7 120.000 3.000
LGA N2 C1 N1 120.000 3.000
LGA N7 C1 N1 120.000 3.000
LGA C1 N7 C3 120.000 3.000
LGA N7 C3 H3 120.000 3.000
LGA N7 C3 C5 120.000 3.000
LGA H3 C3 C5 120.000 3.000
LGA C3 C5 H5 120.000 3.000
LGA C3 C5 C4 120.000 3.000
LGA H5 C5 C4 120.000 3.000
LGA C5 C4 H4 120.000 3.000
LGA C5 C4 N1 120.000 3.000
LGA H4 C4 N1 120.000 3.000
LGA C4 N1 C1 120.000 3.000
loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
LGA CONST_1 H2N2 N2 C1 N7 -41.876 0.000 0
LGA CONST_2 N2 C1 N1 C4 180.000 0.000 0
LGA CONST_3 N2 C1 N7 C3 180.000 0.000 0
LGA CONST_4 C1 N7 C3 C5 0.000 0.000 0
LGA CONST_5 N7 C3 C5 C4 0.000 0.000 0
LGA CONST_6 C3 C5 C4 N1 0.000 0.000 0
LGA CONST_7 C5 C4 N1 C1 0.000 0.000 0
loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
LGA plan-1 N2 0.020
LGA plan-1 C1 0.020
LGA plan-1 H2N1 0.020
LGA plan-1 H2N2 0.020
LGA plan-2 C1 0.020
LGA plan-2 N2 0.020
LGA plan-2 N1 0.020
LGA plan-2 N7 0.020
LGA plan-2 C4 0.020
LGA plan-2 C5 0.020
LGA plan-2 C3 0.020
LGA plan-2 H4 0.020
LGA plan-2 H5 0.020
LGA plan-2 H3 0.020
LGA plan-2 H2N1 0.020
LGA plan-2 H2N2 0.020
# ------------------------------------------------------
|
