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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
LMR LMR '(2S)-2-hydroxybutanedioic acid ' non-polymer 13 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LMR
#
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
LMR O4B O OC -0.500 0.000 0.000 0.000
LMR C4 C C 0.000 -0.992 0.532 -0.546
LMR O4A O OC -0.500 -0.833 1.312 -1.511
LMR C3 C CH2 0.000 -2.381 0.232 -0.040
LMR H3 H H 0.000 -2.971 -0.215 -0.843
LMR H3A H H 0.000 -2.856 1.159 0.287
LMR C2 C CH1 0.000 -2.295 -0.743 1.137
LMR H2 H H 0.000 -1.628 -0.330 1.907
LMR O2 O OH1 0.000 -1.781 -1.995 0.681
LMR HO2 H H 0.000 -2.368 -2.356 0.004
LMR C1 C C 0.000 -3.670 -0.946 1.720
LMR O1A O OC -0.500 -4.215 -2.071 1.659
LMR O1B O OC -0.500 -4.264 0.008 2.268
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
LMR O4B n/a C4 START
LMR C4 O4B C3 .
LMR O4A C4 . .
LMR C3 C4 C2 .
LMR H3 C3 . .
LMR H3A C3 . .
LMR C2 C3 C1 .
LMR H2 C2 . .
LMR O2 C2 HO2 .
LMR HO2 O2 . .
LMR C1 C2 O1B .
LMR O1A C1 . .
LMR O1B C1 . END
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
LMR O1A C1 deloc 1.250 0.020
LMR O1B C1 deloc 1.250 0.020
LMR C1 C2 single 1.500 0.020
LMR O2 C2 single 1.432 0.020
LMR C2 C3 single 1.524 0.020
LMR C3 C4 single 1.510 0.020
LMR O4A C4 deloc 1.250 0.020
LMR C4 O4B deloc 1.250 0.020
LMR H2 C2 single 1.099 0.020
LMR HO2 O2 single 0.967 0.020
LMR H3 C3 single 1.092 0.020
LMR H3A C3 single 1.092 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
LMR O4B C4 O4A 123.000 3.000
LMR O4B C4 C3 118.500 3.000
LMR O4A C4 C3 118.500 3.000
LMR C4 C3 H3 109.470 3.000
LMR C4 C3 H3A 109.470 3.000
LMR C4 C3 C2 109.470 3.000
LMR H3 C3 H3A 107.900 3.000
LMR H3 C3 C2 109.470 3.000
LMR H3A C3 C2 109.470 3.000
LMR C3 C2 H2 108.340 3.000
LMR C3 C2 O2 109.470 3.000
LMR C3 C2 C1 109.470 3.000
LMR H2 C2 O2 109.470 3.000
LMR H2 C2 C1 108.810 3.000
LMR O2 C2 C1 109.470 3.000
LMR C2 O2 HO2 109.470 3.000
LMR C2 C1 O1A 118.500 3.000
LMR C2 C1 O1B 118.500 3.000
LMR O1A C1 O1B 123.000 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
LMR var_1 O4B C4 C3 C2 -0.004 20.000 3
LMR var_2 C4 C3 C2 C1 175.005 20.000 3
LMR var_3 C3 C2 O2 HO2 -59.981 20.000 1
LMR var_4 C3 C2 C1 O1B -65.280 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
LMR chir_01 C2 C1 O2 C3 negativ
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
LMR plan-1 C1 0.020
LMR plan-1 O1A 0.020
LMR plan-1 O1B 0.020
LMR plan-1 C2 0.020
LMR plan-2 C4 0.020
LMR plan-2 C3 0.020
LMR plan-2 O4A 0.020
LMR plan-2 O4B 0.020
# ------------------------------------------------------
|
