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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
MPB MPB '4-HYDROXY-BENZOIC ACID METHYL ESTER ' non-polymer 19 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MPB
#
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
MPB O1 O O -0.500 0.000 0.000 0.000
MPB C C C 0.000 -0.727 -0.003 -1.018
MPB O2 O O2 -0.500 -0.208 -0.004 -2.156
MPB CM C CH3 0.000 1.277 -0.002 -2.383
MPB HM3 H H 0.000 1.719 0.864 -1.946
MPB HM2 H H 0.000 1.722 -0.865 -1.944
MPB HM1 H H 0.000 1.495 -0.002 -3.426
MPB C1 C CR6 0.000 -2.195 -0.005 -0.876
MPB C6 C CR16 0.000 -3.008 -0.003 -2.013
MPB H6 H H 0.000 -2.561 0.005 -2.999
MPB C5 C CR16 0.000 -4.377 -0.011 -1.876
MPB H5 H H 0.000 -5.008 -0.018 -2.756
MPB C4 C CR6 0.000 -4.952 -0.011 -0.610
MPB O4 O OH1 0.000 -6.302 -0.013 -0.481
MPB HO4 H H 0.000 -6.624 0.898 -0.451
MPB C3 C CR16 0.000 -4.147 -0.007 0.522
MPB H3 H H 0.000 -4.598 -0.006 1.506
MPB C2 C CR16 0.000 -2.775 -0.004 0.394
MPB H2 H H 0.000 -2.148 0.000 1.277
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
MPB O1 n/a C START
MPB C O1 C1 .
MPB O2 C CM .
MPB CM O2 HM1 .
MPB HM3 CM . .
MPB HM2 CM . .
MPB HM1 CM . .
MPB C1 C C6 .
MPB C6 C1 C5 .
MPB H6 C6 . .
MPB C5 C6 C4 .
MPB H5 C5 . .
MPB C4 C5 C3 .
MPB O4 C4 HO4 .
MPB HO4 O4 . .
MPB C3 C4 C2 .
MPB H3 C3 . .
MPB C2 C3 H2 .
MPB H2 C2 . END
MPB 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
MPB C O1 deloc 1.220 0.020
MPB O2 C deloc 1.454 0.020
MPB C1 C single 1.500 0.020
MPB CM O2 single 1.426 0.020
MPB HM1 CM single 1.059 0.020
MPB HM2 CM single 1.059 0.020
MPB HM3 CM single 1.059 0.020
MPB C1 C2 double 1.390 0.020
MPB C6 C1 single 1.390 0.020
MPB C2 C3 single 1.390 0.020
MPB H2 C2 single 1.083 0.020
MPB C3 C4 double 1.390 0.020
MPB H3 C3 single 1.083 0.020
MPB C4 C5 single 1.390 0.020
MPB O4 C4 single 1.362 0.020
MPB C5 C6 double 1.390 0.020
MPB H5 C5 single 1.083 0.020
MPB H6 C6 single 1.083 0.020
MPB HO4 O4 single 0.967 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
MPB O1 C O2 119.000 3.000
MPB O1 C C1 120.500 3.000
MPB O2 C C1 120.000 3.000
MPB C O2 CM 120.000 3.000
MPB O2 CM HM3 109.470 3.000
MPB O2 CM HM2 109.470 3.000
MPB O2 CM HM1 109.470 3.000
MPB HM3 CM HM2 109.470 3.000
MPB HM3 CM HM1 109.470 3.000
MPB HM2 CM HM1 109.470 3.000
MPB C C1 C6 120.000 3.000
MPB C C1 C2 120.000 3.000
MPB C6 C1 C2 120.000 3.000
MPB C1 C6 H6 120.000 3.000
MPB C1 C6 C5 120.000 3.000
MPB H6 C6 C5 120.000 3.000
MPB C6 C5 H5 120.000 3.000
MPB C6 C5 C4 120.000 3.000
MPB H5 C5 C4 120.000 3.000
MPB C5 C4 O4 120.000 3.000
MPB C5 C4 C3 120.000 3.000
MPB O4 C4 C3 120.000 3.000
MPB C4 O4 HO4 109.470 3.000
MPB C4 C3 H3 120.000 3.000
MPB C4 C3 C2 120.000 3.000
MPB H3 C3 C2 120.000 3.000
MPB C3 C2 H2 120.000 3.000
MPB C3 C2 C1 120.000 3.000
MPB H2 C2 C1 120.000 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
MPB var_1 O1 C O2 CM 0.042 20.000 1
MPB var_2 C O2 CM HM1 -179.994 20.000 1
MPB var_3 O1 C C1 C6 179.730 20.000 1
MPB CONST_1 C C1 C2 C3 180.000 0.000 0
MPB CONST_2 C C1 C6 C5 180.000 0.000 0
MPB CONST_3 C1 C6 C5 C4 0.000 0.000 0
MPB CONST_4 C6 C5 C4 C3 0.000 0.000 0
MPB var_4 C5 C4 O4 HO4 -90.000 20.000 1
MPB CONST_5 C5 C4 C3 C2 0.000 0.000 0
MPB CONST_6 C4 C3 C2 C1 0.000 0.000 0
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
MPB plan-1 C 0.020
MPB plan-1 O1 0.020
MPB plan-1 O2 0.020
MPB plan-1 C1 0.020
MPB plan-2 C1 0.020
MPB plan-2 C 0.020
MPB plan-2 C2 0.020
MPB plan-2 C6 0.020
MPB plan-2 C3 0.020
MPB plan-2 C4 0.020
MPB plan-2 C5 0.020
MPB plan-2 H2 0.020
MPB plan-2 H3 0.020
MPB plan-2 O4 0.020
MPB plan-2 H5 0.020
MPB plan-2 H6 0.020
# ------------------------------------------------------
|
