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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
PML PML 'PIMELIC ACID ' non-polymer 21 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PML
#
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
PML O72 O OC -0.500 0.000 0.000 0.000
PML C7 C C 0.000 -1.066 0.000 0.654
PML O71 O OC -0.500 -1.031 0.000 1.905
PML C6 C CH2 0.000 -2.391 0.000 -0.062
PML HC61 H H 0.000 -2.465 -0.891 -0.689
PML HC62 H H 0.000 -2.465 0.891 -0.689
PML C5 C CH2 0.000 -3.526 0.000 0.962
PML HC51 H H 0.000 -3.450 0.891 1.589
PML HC52 H H 0.000 -3.450 -0.891 1.589
PML C4 C CH2 0.000 -4.871 0.000 0.234
PML HC41 H H 0.000 -4.945 -0.891 -0.392
PML HC42 H H 0.000 -4.945 0.891 -0.392
PML C3 C CH2 0.000 -6.006 0.000 1.260
PML HC31 H H 0.000 -5.930 0.891 1.886
PML HC32 H H 0.000 -5.930 -0.891 1.886
PML C2 C CH2 0.000 -7.352 0.000 0.532
PML HC21 H H 0.000 -7.425 -0.891 -0.095
PML HC22 H H 0.000 -7.425 0.891 -0.095
PML C1 C C 0.000 -8.469 0.000 1.541
PML O11 O OC -0.500 -8.208 0.000 2.764
PML O12 O OC -0.500 -9.660 0.000 1.158
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
PML O72 n/a C7 START
PML C7 O72 C6 .
PML O71 C7 . .
PML C6 C7 C5 .
PML HC61 C6 . .
PML HC62 C6 . .
PML C5 C6 C4 .
PML HC51 C5 . .
PML HC52 C5 . .
PML C4 C5 C3 .
PML HC41 C4 . .
PML HC42 C4 . .
PML C3 C4 C2 .
PML HC31 C3 . .
PML HC32 C3 . .
PML C2 C3 C1 .
PML HC21 C2 . .
PML HC22 C2 . .
PML C1 C2 O12 .
PML O11 C1 . .
PML O12 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
PML O11 C1 deloc 1.250 0.020
PML O12 C1 deloc 1.250 0.020
PML C1 C2 single 1.510 0.020
PML C2 C3 single 1.524 0.020
PML HC21 C2 single 1.092 0.020
PML HC22 C2 single 1.092 0.020
PML C3 C4 single 1.524 0.020
PML HC31 C3 single 1.092 0.020
PML HC32 C3 single 1.092 0.020
PML C4 C5 single 1.524 0.020
PML HC41 C4 single 1.092 0.020
PML HC42 C4 single 1.092 0.020
PML C5 C6 single 1.524 0.020
PML HC51 C5 single 1.092 0.020
PML HC52 C5 single 1.092 0.020
PML C6 C7 single 1.510 0.020
PML HC61 C6 single 1.092 0.020
PML HC62 C6 single 1.092 0.020
PML O71 C7 deloc 1.250 0.020
PML C7 O72 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
PML O72 C7 O71 123.000 3.000
PML O72 C7 C6 118.500 3.000
PML O71 C7 C6 118.500 3.000
PML C7 C6 HC61 109.470 3.000
PML C7 C6 HC62 109.470 3.000
PML C7 C6 C5 109.470 3.000
PML HC61 C6 HC62 107.900 3.000
PML HC61 C6 C5 109.470 3.000
PML HC62 C6 C5 109.470 3.000
PML C6 C5 HC51 109.470 3.000
PML C6 C5 HC52 109.470 3.000
PML C6 C5 C4 111.000 3.000
PML HC51 C5 HC52 107.900 3.000
PML HC51 C5 C4 109.470 3.000
PML HC52 C5 C4 109.470 3.000
PML C5 C4 HC41 109.470 3.000
PML C5 C4 HC42 109.470 3.000
PML C5 C4 C3 111.000 3.000
PML HC41 C4 HC42 107.900 3.000
PML HC41 C4 C3 109.470 3.000
PML HC42 C4 C3 109.470 3.000
PML C4 C3 HC31 109.470 3.000
PML C4 C3 HC32 109.470 3.000
PML C4 C3 C2 111.000 3.000
PML HC31 C3 HC32 107.900 3.000
PML HC31 C3 C2 109.470 3.000
PML HC32 C3 C2 109.470 3.000
PML C3 C2 HC21 109.470 3.000
PML C3 C2 HC22 109.470 3.000
PML C3 C2 C1 109.470 3.000
PML HC21 C2 HC22 107.900 3.000
PML HC21 C2 C1 109.470 3.000
PML HC22 C2 C1 109.470 3.000
PML C2 C1 O11 118.500 3.000
PML C2 C1 O12 118.500 3.000
PML O11 C1 O12 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
PML var_1 O72 C7 C6 C5 180.000 20.000 3
PML var_2 C7 C6 C5 C4 180.000 20.000 3
PML var_3 C6 C5 C4 C3 180.000 20.000 3
PML var_4 C5 C4 C3 C2 180.000 20.000 3
PML var_5 C4 C3 C2 C1 180.000 20.000 3
PML var_6 C3 C2 C1 O12 180.000 20.000 3
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
PML plan-1 C1 0.020
PML plan-1 O11 0.020
PML plan-1 O12 0.020
PML plan-1 C2 0.020
PML plan-2 C7 0.020
PML plan-2 C6 0.020
PML plan-2 O71 0.020
PML plan-2 O72 0.020
# ------------------------------------------------------
|
