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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
MAE MAE 'MALEIC ACID ' non-polymer 10 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MAE
#
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
MAE O4 O OC -0.500 0.000 0.000 0.000
MAE C4 C C 0.000 -0.509 0.916 0.684
MAE O3 O OC -0.500 -1.136 1.861 0.156
MAE C3 C C1 0.000 -0.371 0.922 2.187
MAE H3 H H 0.000 -0.630 1.846 2.676
MAE C2 C C1 0.000 0.030 -0.064 2.987
MAE H2 H H 0.000 0.062 0.181 4.035
MAE C1 C C 0.000 0.444 -1.465 2.646
MAE O1 O OC -0.500 1.593 -1.627 2.179
MAE O2 O OC -0.500 -0.353 -2.411 2.830
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
MAE O4 n/a C4 START
MAE C4 O4 C3 .
MAE O3 C4 . .
MAE C3 C4 C2 .
MAE H3 C3 . .
MAE C2 C3 C1 .
MAE H2 C2 . .
MAE C1 C2 O2 .
MAE O1 C1 . .
MAE O2 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
MAE O1 C1 deloc 1.250 0.020
MAE O2 C1 deloc 1.250 0.020
MAE C1 C2 single 1.475 0.020
MAE C2 C3 double 1.330 0.020
MAE H2 C2 single 1.077 0.020
MAE C3 C4 single 1.475 0.020
MAE H3 C3 single 1.077 0.020
MAE O3 C4 deloc 1.250 0.020
MAE C4 O4 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
MAE O4 C4 O3 123.000 3.000
MAE O4 C4 C3 120.000 3.000
MAE O3 C4 C3 120.000 3.000
MAE C4 C3 H3 120.000 3.000
MAE C4 C3 C2 120.000 3.000
MAE H3 C3 C2 120.000 3.000
MAE C3 C2 H2 120.000 3.000
MAE C3 C2 C1 120.000 3.000
MAE H2 C2 C1 120.000 3.000
MAE C2 C1 O1 120.000 3.000
MAE C2 C1 O2 120.000 3.000
MAE O1 C1 O2 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
MAE var_1 O4 C4 C3 C2 -13.704 20.000 1
MAE CONST_1 C4 C3 C2 C1 -0.828 0.000 0
MAE var_2 C3 C2 C1 O2 -102.049 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
MAE plan-1 C1 0.020
MAE plan-1 O1 0.020
MAE plan-1 O2 0.020
MAE plan-1 C2 0.020
MAE plan-1 H2 0.020
MAE plan-2 C2 0.020
MAE plan-2 C1 0.020
MAE plan-2 C3 0.020
MAE plan-2 H2 0.020
MAE plan-2 C4 0.020
MAE plan-2 H3 0.020
MAE plan-3 C4 0.020
MAE plan-3 C3 0.020
MAE plan-3 O3 0.020
MAE plan-3 O4 0.020
MAE plan-3 H3 0.020
# ------------------------------------------------------
|
