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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
LCY LCY '1-methylpyrrolidine-2,5-dione ' non-polymer 15 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LCY
#
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
LCY O1 O O 0.000 0.000 0.000 0.000
LCY C4 C C 0.000 -1.163 -0.340 0.000
LCY C1 C CH2 0.000 -1.658 -1.770 0.000
LCY H1A H H 0.000 -1.345 -2.318 0.891
LCY H1 H H 0.000 -1.345 -2.318 -0.891
LCY N1 N N 0.000 -2.214 0.490 0.000
LCY C5 C CH3 0.000 -2.073 1.948 0.000
LCY H5B H H 0.000 -1.178 2.218 -0.499
LCY H5A H H 0.000 -2.899 2.385 -0.499
LCY H5 H H 0.000 -2.039 2.302 0.998
LCY C3 C C 0.000 -3.405 -0.123 0.000
LCY O2 O O 0.000 -4.481 0.434 0.000
LCY C2 C CH2 0.000 -3.193 -1.622 0.000
LCY H2A H H 0.000 -3.606 -2.099 -0.891
LCY H2 H H 0.000 -3.606 -2.099 0.891
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
LCY O1 n/a C4 START
LCY C4 O1 N1 .
LCY C1 C4 H1 .
LCY H1A C1 . .
LCY H1 C1 . .
LCY N1 C4 C3 .
LCY C5 N1 H5 .
LCY H5B C5 . .
LCY H5A C5 . .
LCY H5 C5 . .
LCY C3 N1 C2 .
LCY O2 C3 . .
LCY C2 C3 H2 .
LCY H2A C2 . .
LCY H2 C2 . END
LCY C1 C2 . 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
LCY C1 C2 single 1.524 0.020
LCY C1 C4 single 1.510 0.020
LCY C2 C3 single 1.510 0.020
LCY O2 C3 double 1.220 0.020
LCY C3 N1 single 1.330 0.020
LCY N1 C4 single 1.330 0.020
LCY C5 N1 single 1.455 0.020
LCY C4 O1 double 1.220 0.020
LCY H1 C1 single 1.092 0.020
LCY H1A C1 single 1.092 0.020
LCY H2 C2 single 1.092 0.020
LCY H2A C2 single 1.092 0.020
LCY H5 C5 single 1.059 0.020
LCY H5A C5 single 1.059 0.020
LCY H5B C5 single 1.059 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
LCY O1 C4 C1 120.500 3.000
LCY O1 C4 N1 123.000 3.000
LCY C1 C4 N1 116.500 3.000
LCY C4 C1 H1A 109.470 3.000
LCY C4 C1 H1 109.470 3.000
LCY C4 C1 C2 109.470 3.000
LCY H1A C1 H1 107.900 3.000
LCY H1A C1 C2 109.470 3.000
LCY H1 C1 C2 109.470 3.000
LCY C4 N1 C5 127.000 3.000
LCY C4 N1 C3 120.000 3.000
LCY C5 N1 C3 127.000 3.000
LCY N1 C5 H5B 109.470 3.000
LCY N1 C5 H5A 109.470 3.000
LCY N1 C5 H5 109.470 3.000
LCY H5B C5 H5A 109.470 3.000
LCY H5B C5 H5 109.470 3.000
LCY H5A C5 H5 109.470 3.000
LCY N1 C3 O2 123.000 3.000
LCY N1 C3 C2 116.500 3.000
LCY O2 C3 C2 120.500 3.000
LCY C3 C2 H2A 109.470 3.000
LCY C3 C2 H2 109.470 3.000
LCY C3 C2 C1 109.470 3.000
LCY H2A C2 H2 107.900 3.000
LCY H2A C2 C1 109.470 3.000
LCY H2 C2 C1 109.470 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
LCY var_1 O1 C4 C1 C2 180.000 20.000 3
LCY var_2 C4 C1 C2 C3 0.000 20.000 3
LCY CONST_1 O1 C4 N1 C3 180.000 0.000 0
LCY var_3 C4 N1 C5 H5 -90.000 20.000 1
LCY CONST_2 C4 N1 C3 C2 0.000 0.000 0
LCY var_4 N1 C3 C2 C1 0.000 20.000 3
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
LCY plan-1 C3 0.020
LCY plan-1 C2 0.020
LCY plan-1 O2 0.020
LCY plan-1 N1 0.020
LCY plan-2 N1 0.020
LCY plan-2 C3 0.020
LCY plan-2 C4 0.020
LCY plan-2 C5 0.020
LCY plan-3 C4 0.020
LCY plan-3 C1 0.020
LCY plan-3 N1 0.020
LCY plan-3 O1 0.020
# ------------------------------------------------------
|
