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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
MEZ MEZ '(2E)-2-METHYLBUT-2-ENEDIOIC ACID ' non-polymer 13 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MEZ
#
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
MEZ O2 O OC -0.500 0.000 0.000 0.000
MEZ C1 C C 0.000 -0.424 -0.142 1.168
MEZ O1 O OC -0.500 0.210 -0.394 2.217
MEZ C2 C C1 0.000 -1.812 -0.273 1.370
MEZ H2 H H 0.000 -2.384 0.505 1.848
MEZ C3 C C 0.000 -2.432 -1.474 0.918
MEZ C4 C CH3 0.000 -1.759 -2.569 0.075
MEZ H43 H H 0.000 -0.785 -2.257 -0.211
MEZ H42 H H 0.000 -1.684 -3.465 0.639
MEZ H41 H H 0.000 -2.333 -2.756 -0.799
MEZ C5 C C 0.000 -3.923 -1.702 1.324
MEZ O4 O OC -0.500 -4.471 -2.731 0.871
MEZ O3 O OC -0.500 -4.545 -0.960 2.115
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
MEZ O2 n/a C1 START
MEZ C1 O2 C2 .
MEZ O1 C1 . .
MEZ C2 C1 C3 .
MEZ H2 C2 . .
MEZ C3 C2 C5 .
MEZ C4 C3 H41 .
MEZ H43 C4 . .
MEZ H42 C4 . .
MEZ H41 C4 . .
MEZ C5 C3 O3 .
MEZ O4 C5 . .
MEZ O3 C5 . 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
MEZ O4 C5 deloc 1.250 0.020
MEZ O3 C5 deloc 1.250 0.020
MEZ C5 C3 single 1.460 0.020
MEZ C4 C3 single 1.500 0.020
MEZ C3 C2 double 1.340 0.020
MEZ H41 C4 single 1.059 0.020
MEZ H42 C4 single 1.059 0.020
MEZ H43 C4 single 1.059 0.020
MEZ C2 C1 single 1.475 0.020
MEZ H2 C2 single 1.077 0.020
MEZ O1 C1 deloc 1.250 0.020
MEZ C1 O2 deloc 1.250 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
MEZ O2 C1 O1 123.000 3.000
MEZ O2 C1 C2 120.000 3.000
MEZ O1 C1 C2 120.000 3.000
MEZ C1 C2 H2 120.000 3.000
MEZ C1 C2 C3 120.000 3.000
MEZ H2 C2 C3 120.000 3.000
MEZ C2 C3 C4 120.000 3.000
MEZ C2 C3 C5 120.000 3.000
MEZ C4 C3 C5 120.000 3.000
MEZ C3 C4 H43 109.470 3.000
MEZ C3 C4 H42 109.470 3.000
MEZ C3 C4 H41 109.470 3.000
MEZ H43 C4 H42 109.470 3.000
MEZ H43 C4 H41 109.470 3.000
MEZ H42 C4 H41 109.470 3.000
MEZ C3 C5 O4 120.000 3.000
MEZ C3 C5 O3 120.000 3.000
MEZ O4 C5 O3 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
MEZ var_1 O2 C1 C2 C3 69.436 20.000 1
MEZ CONST_1 C1 C2 C3 C5 171.487 0.000 0
MEZ var_2 C2 C3 C4 H41 -125.777 20.000 1
MEZ var_3 C2 C3 C5 O3 -6.966 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
MEZ plan-1 C5 0.020
MEZ plan-1 O4 0.020
MEZ plan-1 O3 0.020
MEZ plan-1 C3 0.020
MEZ plan-2 C3 0.020
MEZ plan-2 C5 0.020
MEZ plan-2 C4 0.020
MEZ plan-2 C2 0.020
MEZ plan-2 C1 0.020
MEZ plan-2 H2 0.020
MEZ plan-3 C1 0.020
MEZ plan-3 C2 0.020
MEZ plan-3 O1 0.020
MEZ plan-3 O2 0.020
MEZ plan-3 H2 0.020
# ------------------------------------------------------
|
