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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
IPM IPM '3-ISOPROPYLMALIC ACID ' non-polymer 22 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IPM
#
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
IPM O5 O OC -0.500 0.000 0.000 0.000
IPM C4 C C 0.000 -1.165 0.018 -0.456
IPM O4 O OC -0.500 -1.415 -0.531 -1.552
IPM C3 C CH1 0.000 -2.264 0.703 0.312
IPM H3 H H 0.000 -2.014 1.765 0.443
IPM C5 C CH1 0.000 -3.578 0.580 -0.461
IPM H5 H H 0.000 -3.828 -0.482 -0.592
IPM C7 C CH3 0.000 -3.428 1.241 -1.832
IPM H73 H H 0.000 -2.655 0.760 -2.374
IPM H72 H H 0.000 -4.338 1.155 -2.368
IPM H71 H H 0.000 -3.187 2.265 -1.708
IPM C6 C CH3 0.000 -4.697 1.275 0.319
IPM H63 H H 0.000 -4.803 0.817 1.269
IPM H62 H H 0.000 -4.457 2.299 0.447
IPM H61 H H 0.000 -5.607 1.191 -0.216
IPM C2 C CH1 0.000 -2.416 0.042 1.683
IPM H2 H H 0.000 -3.219 0.541 2.244
IPM O1 O OH1 0.000 -2.741 -1.339 1.513
IPM HO1 H H 0.000 -2.035 -1.777 1.019
IPM C1 C C 0.000 -1.121 0.163 2.444
IPM O2 O OC -0.500 -0.651 1.293 2.703
IPM O3 O OC -0.500 -0.516 -0.867 2.817
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
IPM O5 n/a C4 START
IPM C4 O5 C3 .
IPM O4 C4 . .
IPM C3 C4 C2 .
IPM H3 C3 . .
IPM C5 C3 C6 .
IPM H5 C5 . .
IPM C7 C5 H71 .
IPM H73 C7 . .
IPM H72 C7 . .
IPM H71 C7 . .
IPM C6 C5 H61 .
IPM H63 C6 . .
IPM H62 C6 . .
IPM H61 C6 . .
IPM C2 C3 C1 .
IPM H2 C2 . .
IPM O1 C2 HO1 .
IPM HO1 O1 . .
IPM C1 C2 O3 .
IPM O2 C1 . .
IPM O3 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
IPM C1 C2 single 1.500 0.020
IPM O2 C1 deloc 1.250 0.020
IPM O3 C1 deloc 1.250 0.020
IPM C2 C3 single 1.524 0.020
IPM O1 C2 single 1.432 0.020
IPM H2 C2 single 1.099 0.020
IPM C3 C4 single 1.500 0.020
IPM C5 C3 single 1.524 0.020
IPM H3 C3 single 1.099 0.020
IPM O4 C4 deloc 1.250 0.020
IPM C4 O5 deloc 1.250 0.020
IPM C6 C5 single 1.524 0.020
IPM C7 C5 single 1.524 0.020
IPM H5 C5 single 1.099 0.020
IPM H61 C6 single 1.059 0.020
IPM H62 C6 single 1.059 0.020
IPM H63 C6 single 1.059 0.020
IPM H71 C7 single 1.059 0.020
IPM H72 C7 single 1.059 0.020
IPM H73 C7 single 1.059 0.020
IPM HO1 O1 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
IPM O5 C4 O4 123.000 3.000
IPM O5 C4 C3 118.500 3.000
IPM O4 C4 C3 118.500 3.000
IPM C4 C3 H3 108.810 3.000
IPM C4 C3 C5 109.470 3.000
IPM C4 C3 C2 109.470 3.000
IPM H3 C3 C5 108.340 3.000
IPM H3 C3 C2 108.340 3.000
IPM C5 C3 C2 111.000 3.000
IPM C3 C5 H5 108.340 3.000
IPM C3 C5 C7 111.000 3.000
IPM C3 C5 C6 111.000 3.000
IPM H5 C5 C7 108.340 3.000
IPM H5 C5 C6 108.340 3.000
IPM C7 C5 C6 111.000 3.000
IPM C5 C7 H73 109.470 3.000
IPM C5 C7 H72 109.470 3.000
IPM C5 C7 H71 109.470 3.000
IPM H73 C7 H72 109.470 3.000
IPM H73 C7 H71 109.470 3.000
IPM H72 C7 H71 109.470 3.000
IPM C5 C6 H63 109.470 3.000
IPM C5 C6 H62 109.470 3.000
IPM C5 C6 H61 109.470 3.000
IPM H63 C6 H62 109.470 3.000
IPM H63 C6 H61 109.470 3.000
IPM H62 C6 H61 109.470 3.000
IPM C3 C2 H2 108.340 3.000
IPM C3 C2 O1 109.470 3.000
IPM C3 C2 C1 109.470 3.000
IPM H2 C2 O1 109.470 3.000
IPM H2 C2 C1 108.810 3.000
IPM O1 C2 C1 109.470 3.000
IPM C2 O1 HO1 109.470 3.000
IPM C2 C1 O2 118.500 3.000
IPM C2 C1 O3 118.500 3.000
IPM O2 C1 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
IPM var_1 O5 C4 C3 C2 -60.065 20.000 3
IPM var_2 C4 C3 C5 C6 179.940 20.000 3
IPM var_3 C3 C5 C7 H71 -60.017 20.000 3
IPM var_4 C3 C5 C6 H61 179.990 20.000 3
IPM var_5 C4 C3 C2 C1 60.030 20.000 3
IPM var_6 C3 C2 O1 HO1 59.978 20.000 1
IPM var_7 C3 C2 C1 O3 -119.957 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
IPM chir_01 C2 C1 C3 O1 negativ
IPM chir_02 C3 C2 C4 C5 negativ
IPM chir_03 C5 C3 C6 C7 negativ
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
IPM plan-1 C1 0.020
IPM plan-1 C2 0.020
IPM plan-1 O2 0.020
IPM plan-1 O3 0.020
IPM plan-2 C4 0.020
IPM plan-2 C3 0.020
IPM plan-2 O4 0.020
IPM plan-2 O5 0.020
# ------------------------------------------------------
|
