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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
PMA PMA 'PYROMELLITIC ACID ' non-polymer 20 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PMA
#
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
PMA O8 O OC -0.500 0.000 0.000 0.000
PMA C8 C C 0.000 -0.970 -0.704 -0.360
PMA O7 O OC -0.500 -0.793 -1.651 -1.158
PMA C5 C CR6 0.000 -2.326 -0.417 0.159
PMA C3 C CR16 0.000 -2.564 -0.432 1.530
PMA H3 H H 0.000 -1.757 -0.654 2.217
PMA C1 C CR6 0.000 -3.839 -0.161 2.017
PMA C9 C C 0.000 -4.093 -0.177 3.476
PMA O2 O OC -0.500 -3.449 0.584 4.231
PMA O1 O OC -0.500 -4.951 -0.953 3.953
PMA C4 C CR6 0.000 -3.374 -0.130 -0.733
PMA C7 C C 0.000 -3.120 -0.114 -2.192
PMA O6 O OC -0.500 -4.072 0.027 -2.991
PMA O5 O OC -0.500 -1.954 -0.241 -2.625
PMA C6 C CR16 0.000 -4.649 0.140 -0.246
PMA H6 H H 0.000 -5.455 0.365 -0.933
PMA C2 C CR6 0.000 -4.888 0.120 1.125
PMA C10 C C 0.000 -6.245 0.408 1.643
PMA O3 O OC -0.500 -6.436 0.504 2.876
PMA O4 O OC -0.500 -7.200 0.555 0.849
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
PMA O8 n/a C8 START
PMA C8 O8 C5 .
PMA O7 C8 . .
PMA C5 C8 C4 .
PMA C3 C5 C1 .
PMA H3 C3 . .
PMA C1 C3 C9 .
PMA C9 C1 O1 .
PMA O2 C9 . .
PMA O1 C9 . .
PMA C4 C5 C6 .
PMA C7 C4 O5 .
PMA O6 C7 . .
PMA O5 C7 . .
PMA C6 C4 C2 .
PMA H6 C6 . .
PMA C2 C6 C10 .
PMA C10 C2 O4 .
PMA O3 C10 . .
PMA O4 C10 . END
PMA 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
PMA C1 C2 double 1.487 0.020
PMA C1 C3 single 1.390 0.020
PMA C9 C1 single 1.500 0.020
PMA C2 C6 single 1.390 0.020
PMA C10 C2 single 1.500 0.020
PMA C3 C5 double 1.390 0.020
PMA H3 C3 single 1.083 0.020
PMA C4 C5 single 1.487 0.020
PMA C6 C4 double 1.390 0.020
PMA C7 C4 single 1.500 0.020
PMA C5 C8 single 1.500 0.020
PMA H6 C6 single 1.083 0.020
PMA O5 C7 deloc 1.250 0.020
PMA O6 C7 deloc 1.250 0.020
PMA O7 C8 deloc 1.250 0.020
PMA C8 O8 deloc 1.250 0.020
PMA O1 C9 deloc 1.250 0.020
PMA O2 C9 deloc 1.250 0.020
PMA O3 C10 deloc 1.250 0.020
PMA O4 C10 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
PMA O8 C8 O7 123.000 3.000
PMA O8 C8 C5 120.000 3.000
PMA O7 C8 C5 120.000 3.000
PMA C8 C5 C3 120.000 3.000
PMA C8 C5 C4 120.000 3.000
PMA C3 C5 C4 120.000 3.000
PMA C5 C3 H3 120.000 3.000
PMA C5 C3 C1 120.000 3.000
PMA H3 C3 C1 120.000 3.000
PMA C3 C1 C9 120.000 3.000
PMA C3 C1 C2 120.000 3.000
PMA C9 C1 C2 120.000 3.000
PMA C1 C9 O2 120.000 3.000
PMA C1 C9 O1 120.000 3.000
PMA O2 C9 O1 123.000 3.000
PMA C5 C4 C7 120.000 3.000
PMA C5 C4 C6 120.000 3.000
PMA C7 C4 C6 120.000 3.000
PMA C4 C7 O6 120.000 3.000
PMA C4 C7 O5 120.000 3.000
PMA O6 C7 O5 123.000 3.000
PMA C4 C6 H6 120.000 3.000
PMA C4 C6 C2 120.000 3.000
PMA H6 C6 C2 120.000 3.000
PMA C6 C2 C10 120.000 3.000
PMA C6 C2 C1 120.000 3.000
PMA C10 C2 C1 120.000 3.000
PMA C2 C10 O3 120.000 3.000
PMA C2 C10 O4 120.000 3.000
PMA O3 C10 O4 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
PMA var_1 O8 C8 C5 C4 121.780 20.000 1
PMA CONST_1 C8 C5 C3 C1 180.000 0.000 0
PMA CONST_2 C5 C3 C1 C9 180.000 0.000 0
PMA CONST_3 C3 C1 C2 C6 0.000 0.000 0
PMA var_2 C3 C1 C9 O1 -121.455 20.000 1
PMA CONST_4 C8 C5 C4 C6 180.000 0.000 0
PMA var_3 C5 C4 C7 O5 -6.133 20.000 1
PMA CONST_5 C5 C4 C6 C2 0.000 0.000 0
PMA CONST_6 C4 C6 C2 C10 180.000 0.000 0
PMA var_4 C6 C2 C10 O4 6.139 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
PMA plan-1 C1 0.020
PMA plan-1 C2 0.020
PMA plan-1 C3 0.020
PMA plan-1 C9 0.020
PMA plan-1 C4 0.020
PMA plan-1 C5 0.020
PMA plan-1 C6 0.020
PMA plan-1 C10 0.020
PMA plan-1 H3 0.020
PMA plan-1 C7 0.020
PMA plan-1 C8 0.020
PMA plan-1 H6 0.020
PMA plan-2 C7 0.020
PMA plan-2 C4 0.020
PMA plan-2 O5 0.020
PMA plan-2 O6 0.020
PMA plan-3 C8 0.020
PMA plan-3 C5 0.020
PMA plan-3 O7 0.020
PMA plan-3 O8 0.020
PMA plan-4 C9 0.020
PMA plan-4 C1 0.020
PMA plan-4 O1 0.020
PMA plan-4 O2 0.020
PMA plan-5 C10 0.020
PMA plan-5 C2 0.020
PMA plan-5 O3 0.020
PMA plan-5 O4 0.020
# ------------------------------------------------------
|
