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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
MEB MEB 'ONE HALF OF PARA-XYLENE ' non-polymer 12 4 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MEB
#
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
MEB C2 C C2 0.000 0.000 0.000 0.000
MEB H2 H H 0.000 -0.112 1.069 0.000
MEB H21 H H 0.000 0.979 -0.444 0.000
MEB C1 C C 0.000 -1.063 -0.766 0.000
MEB "C1'" C CH3 0.000 -2.437 -0.149 0.000
MEB "H1'3" H H 0.000 -2.407 0.786 -0.499
MEB "H1'2" H H 0.000 -3.115 -0.792 -0.499
MEB "H1'1" H H 0.000 -2.761 -0.003 0.998
MEB C3 C CH3 0.000 -0.911 -2.266 0.000
MEB H32 H H 0.000 0.118 -2.518 0.000
MEB H31 H H 0.000 -1.372 -2.669 0.865
MEB H3 H H 0.000 -1.372 -2.669 -0.865
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
MEB C2 n/a C1 START
MEB H2 C2 . .
MEB H21 C2 . .
MEB C1 C2 C3 .
MEB "C1'" C1 "H1'1" .
MEB "H1'3" "C1'" . .
MEB "H1'2" "C1'" . .
MEB "H1'1" "C1'" . .
MEB C3 C1 H3 .
MEB H32 C3 . .
MEB H31 C3 . .
MEB H3 C3 . 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
MEB C1 C2 double 1.320 0.020
MEB C3 C1 single 1.500 0.020
MEB "C1'" C1 single 1.500 0.020
MEB H2 C2 single 1.077 0.020
MEB H21 C2 single 1.077 0.020
MEB H3 C3 single 1.059 0.020
MEB H31 C3 single 1.059 0.020
MEB H32 C3 single 1.059 0.020
MEB "H1'1" "C1'" single 1.059 0.020
MEB "H1'2" "C1'" single 1.059 0.020
MEB "H1'3" "C1'" 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
MEB H2 C2 H21 120.000 3.000
MEB H2 C2 C1 120.000 3.000
MEB H21 C2 C1 120.000 3.000
MEB C2 C1 "C1'" 120.000 3.000
MEB C2 C1 C3 120.000 3.000
MEB "C1'" C1 C3 120.000 3.000
MEB C1 "C1'" "H1'3" 109.470 3.000
MEB C1 "C1'" "H1'2" 109.470 3.000
MEB C1 "C1'" "H1'1" 109.470 3.000
MEB "H1'3" "C1'" "H1'2" 109.470 3.000
MEB "H1'3" "C1'" "H1'1" 109.470 3.000
MEB "H1'2" "C1'" "H1'1" 109.470 3.000
MEB C1 C3 H32 109.470 3.000
MEB C1 C3 H31 109.470 3.000
MEB C1 C3 H3 109.470 3.000
MEB H32 C3 H31 109.470 3.000
MEB H32 C3 H3 109.470 3.000
MEB H31 C3 H3 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
MEB CONST_1 H21 C2 C1 C3 0.000 0.000 0
MEB var_1 C2 C1 "C1'" "H1'1" -90.000 20.000 1
MEB var_2 C2 C1 C3 H3 -120.002 20.000 1
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
MEB plan-1 C1 0.020
MEB plan-1 C2 0.020
MEB plan-1 C3 0.020
MEB plan-1 "C1'" 0.020
MEB plan-1 H2 0.020
MEB plan-1 H21 0.020
# ------------------------------------------------------
|
