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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
IFM IFM '5-HYDROXYMETHYL-3,4-DIHYDROXYPIPERID' non-polymer 23 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IFM
#
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
IFM O6 O OH1 0.000 0.000 0.000 0.000
IFM H6 H H 0.000 0.864 0.400 -0.166
IFM C6 C CH2 0.000 -0.918 0.414 -1.013
IFM H6C1 H H 0.000 -0.549 0.094 -1.990
IFM H6C2 H H 0.000 -1.008 1.503 -0.999
IFM C5 C CH1 0.000 -2.287 -0.216 -0.751
IFM H5 H H 0.000 -2.195 -1.311 -0.766
IFM C4 C CH1 0.000 -3.271 0.228 -1.835
IFM HA H H 0.000 -3.306 1.326 -1.872
IFM O4 O OH1 0.000 -2.853 -0.278 -3.105
IFM H4 H H 0.000 -3.482 -0.001 -3.784
IFM C1 C CH2 0.000 -2.804 0.234 0.615
IFM H1C1 H H 0.000 -2.914 1.320 0.618
IFM H1C2 H H 0.000 -2.088 -0.060 1.386
IFM N N NH1 0.000 -4.102 -0.392 0.886
IFM H H H 0.000 -4.302 -1.064 1.613
IFM C2 C CH2 0.000 -5.055 0.138 -0.093
IFM H2C1 H H 0.000 -5.049 1.229 -0.047
IFM H2C2 H H 0.000 -6.056 -0.229 0.143
IFM C3 C CH1 0.000 -4.662 -0.317 -1.499
IFM H3 H H 0.000 -4.645 -1.415 -1.537
IFM O3 O OH1 0.000 -5.613 0.177 -2.444
IFM HB H H 0.000 -6.490 -0.167 -2.227
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
IFM O6 n/a C6 START
IFM H6 O6 . .
IFM C6 O6 C5 .
IFM H6C1 C6 . .
IFM H6C2 C6 . .
IFM C5 C6 C1 .
IFM H5 C5 . .
IFM C4 C5 O4 .
IFM HA C4 . .
IFM O4 C4 H4 .
IFM H4 O4 . .
IFM C1 C5 N .
IFM H1C1 C1 . .
IFM H1C2 C1 . .
IFM N C1 C2 .
IFM H N . .
IFM C2 N C3 .
IFM H2C1 C2 . .
IFM H2C2 C2 . .
IFM C3 C2 O3 .
IFM H3 C3 . .
IFM O3 C3 HB .
IFM HB O3 . END
IFM C4 C3 . 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
IFM O4 C4 single 1.432 0.020
IFM H4 O4 single 0.967 0.020
IFM C4 C3 single 1.524 0.020
IFM C4 C5 single 1.524 0.020
IFM HA C4 single 1.099 0.020
IFM O3 C3 single 1.432 0.020
IFM C3 C2 single 1.524 0.020
IFM H3 C3 single 1.099 0.020
IFM HB O3 single 0.967 0.020
IFM C2 N single 1.450 0.020
IFM H2C1 C2 single 1.092 0.020
IFM H2C2 C2 single 1.092 0.020
IFM N C1 single 1.450 0.020
IFM H N single 1.010 0.020
IFM C1 C5 single 1.524 0.020
IFM H1C1 C1 single 1.092 0.020
IFM H1C2 C1 single 1.092 0.020
IFM C5 C6 single 1.524 0.020
IFM H5 C5 single 1.099 0.020
IFM C6 O6 single 1.432 0.020
IFM H6C1 C6 single 1.092 0.020
IFM H6C2 C6 single 1.092 0.020
IFM H6 O6 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
IFM H6 O6 C6 109.470 3.000
IFM O6 C6 H6C1 109.470 3.000
IFM O6 C6 H6C2 109.470 3.000
IFM O6 C6 C5 109.470 3.000
IFM H6C1 C6 H6C2 107.900 3.000
IFM H6C1 C6 C5 109.470 3.000
IFM H6C2 C6 C5 109.470 3.000
IFM C6 C5 H5 108.340 3.000
IFM C6 C5 C4 111.000 3.000
IFM C6 C5 C1 109.470 3.000
IFM H5 C5 C4 108.340 3.000
IFM H5 C5 C1 108.340 3.000
IFM C4 C5 C1 111.000 3.000
IFM C5 C4 HA 108.340 3.000
IFM C5 C4 O4 109.470 3.000
IFM C5 C4 C3 111.000 3.000
IFM HA C4 O4 109.470 3.000
IFM HA C4 C3 108.340 3.000
IFM O4 C4 C3 109.470 3.000
IFM C4 O4 H4 109.470 3.000
IFM C5 C1 H1C1 109.470 3.000
IFM C5 C1 H1C2 109.470 3.000
IFM C5 C1 N 110.000 3.000
IFM H1C1 C1 H1C2 107.900 3.000
IFM H1C1 C1 N 109.470 3.000
IFM H1C2 C1 N 109.470 3.000
IFM C1 N H 118.500 3.000
IFM C1 N C2 120.000 3.000
IFM H N C2 118.500 3.000
IFM N C2 H2C1 109.470 3.000
IFM N C2 H2C2 109.470 3.000
IFM N C2 C3 110.000 3.000
IFM H2C1 C2 H2C2 107.900 3.000
IFM H2C1 C2 C3 109.470 3.000
IFM H2C2 C2 C3 109.470 3.000
IFM C2 C3 H3 108.340 3.000
IFM C2 C3 O3 109.470 3.000
IFM C2 C3 C4 111.000 3.000
IFM H3 C3 O3 109.470 3.000
IFM H3 C3 C4 108.340 3.000
IFM O3 C3 C4 109.470 3.000
IFM C3 O3 HB 109.470 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
IFM var_1 H6 O6 C6 C5 -179.948 20.000 1
IFM var_2 O6 C6 C5 C1 60.076 20.000 3
IFM var_3 C6 C5 C4 O4 60.000 20.000 3
IFM var_4 C5 C4 C3 C2 60.000 20.000 3
IFM var_5 C5 C4 O4 H4 179.523 20.000 1
IFM var_6 C6 C5 C1 N 180.000 20.000 3
IFM var_7 C5 C1 N C2 -60.000 20.000 3
IFM var_8 C1 N C2 C3 60.000 20.000 3
IFM var_9 N C2 C3 O3 180.000 20.000 3
IFM var_10 C2 C3 O3 HB -59.933 20.000 1
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
IFM chir_01 C4 O4 C3 C5 negativ
IFM chir_02 C3 C4 O3 C2 positiv
IFM chir_03 C5 C4 C1 C6 positiv
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
IFM plan-1 N 0.020
IFM plan-1 C2 0.000
IFM plan-1 C1 0.000
IFM plan-1 H 0.000
# ------------------------------------------------------
|
