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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
SFR SFR '"(2R)-2-[(1S,2R)-1-carboxy-2-hydroxy' non-polymer 35 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SFR
#
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
SFR O31 O OC -0.500 0.000 0.000 0.000
SFR C31 C C 0.000 -1.112 -0.553 0.151
SFR O32 O OC -0.500 -1.174 -1.777 0.401
SFR C3 C C 0.000 -2.300 0.208 0.039
SFR N4 N NH1 0.000 -2.247 1.538 -0.352
SFR HN4 H H 0.000 -1.383 2.013 -0.570
SFR C2 C C 0.000 -3.490 -0.351 0.310
SFR C14 C CH1 0.000 -3.725 -1.774 0.745
SFR H14 H H 0.000 -2.790 -2.347 0.675
SFR O18 O O2 0.000 -4.733 -2.377 -0.084
SFR C17 C CH2 0.000 -5.477 -3.289 0.753
SFR H17 H H 0.000 -4.943 -4.226 0.924
SFR H17A H H 0.000 -6.470 -3.505 0.352
SFR C16 C CH2 0.000 -5.616 -2.519 2.092
SFR H16 H H 0.000 -5.746 -3.179 2.952
SFR H16A H H 0.000 -6.419 -1.779 2.077
SFR C15 C CH2 0.000 -4.250 -1.799 2.194
SFR H15A H H 0.000 -3.547 -2.344 2.828
SFR H15 H H 0.000 -4.353 -0.776 2.563
SFR S1 S S2 0.000 -4.732 0.888 0.064
SFR C5 C CH1 0.000 -3.559 2.194 -0.422
SFR H5 H H 0.000 -3.606 3.037 0.281
SFR C6 C CH1 0.000 -3.845 2.668 -1.850
SFR H6 H H 0.000 -3.827 1.807 -2.533
SFR C7 C C 0.000 -2.794 3.663 -2.268
SFR O71 O OC -0.500 -1.876 3.974 -1.477
SFR O72 O OC -0.500 -2.840 4.179 -3.407
SFR C61 C CH1 0.000 -5.223 3.329 -1.899
SFR H61 H H 0.000 -5.976 2.638 -1.495
SFR C62 C CH3 0.000 -5.205 4.610 -1.063
SFR H62B H H 0.000 -6.180 5.025 -1.028
SFR H62A H H 0.000 -4.883 4.387 -0.079
SFR H62 H H 0.000 -4.541 5.310 -1.500
SFR O62 O OH1 0.000 -5.549 3.649 -3.254
SFR HO62 H H 0.000 -4.886 4.257 -3.609
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
SFR O31 n/a C31 START
SFR C31 O31 C3 .
SFR O32 C31 . .
SFR C3 C31 C2 .
SFR N4 C3 HN4 .
SFR HN4 N4 . .
SFR C2 C3 S1 .
SFR C14 C2 O18 .
SFR H14 C14 . .
SFR O18 C14 C17 .
SFR C17 O18 C16 .
SFR H17 C17 . .
SFR H17A C17 . .
SFR C16 C17 C15 .
SFR H16 C16 . .
SFR H16A C16 . .
SFR C15 C16 H15 .
SFR H15A C15 . .
SFR H15 C15 . .
SFR S1 C2 C5 .
SFR C5 S1 C6 .
SFR H5 C5 . .
SFR C6 C5 C61 .
SFR H6 C6 . .
SFR C7 C6 O72 .
SFR O71 C7 . .
SFR O72 C7 . .
SFR C61 C6 O62 .
SFR H61 C61 . .
SFR C62 C61 H62 .
SFR H62B C62 . .
SFR H62A C62 . .
SFR H62 C62 . .
SFR O62 C61 HO62 .
SFR HO62 O62 . END
SFR N4 C5 . ADD
SFR C14 C15 . 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
SFR O72 C7 deloc 1.250 0.020
SFR C7 C6 single 1.500 0.020
SFR O71 C7 deloc 1.250 0.020
SFR C6 C5 single 1.524 0.020
SFR C61 C6 single 1.524 0.020
SFR N4 C5 single 1.450 0.020
SFR N4 C3 single 1.330 0.020
SFR C5 S1 single 1.765 0.020
SFR C2 C3 double 1.330 0.020
SFR C3 C31 single 1.460 0.020
SFR S1 C2 single 1.665 0.020
SFR C14 C2 single 1.500 0.020
SFR O32 C31 deloc 1.250 0.020
SFR C31 O31 deloc 1.250 0.020
SFR O62 C61 single 1.432 0.020
SFR C62 C61 single 1.524 0.020
SFR C14 C15 single 1.524 0.020
SFR O18 C14 single 1.426 0.020
SFR C15 C16 single 1.524 0.020
SFR C16 C17 single 1.524 0.020
SFR C17 O18 single 1.426 0.020
SFR H6 C6 single 1.099 0.020
SFR HN4 N4 single 1.010 0.020
SFR H5 C5 single 1.099 0.020
SFR H61 C61 single 1.099 0.020
SFR HO62 O62 single 0.967 0.020
SFR H62 C62 single 1.059 0.020
SFR H62A C62 single 1.059 0.020
SFR H62B C62 single 1.059 0.020
SFR H14 C14 single 1.099 0.020
SFR H15 C15 single 1.092 0.020
SFR H15A C15 single 1.092 0.020
SFR H16 C16 single 1.092 0.020
SFR H16A C16 single 1.092 0.020
SFR H17 C17 single 1.092 0.020
SFR H17A C17 single 1.092 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
SFR O31 C31 O32 123.000 3.000
SFR O31 C31 C3 120.000 3.000
SFR O32 C31 C3 120.000 3.000
SFR C31 C3 N4 120.000 3.000
SFR C31 C3 C2 120.000 3.000
SFR N4 C3 C2 120.000 3.000
SFR C3 N4 HN4 120.000 3.000
SFR C3 N4 C5 121.500 3.000
SFR HN4 N4 C5 118.500 3.000
SFR C3 C2 C14 120.000 3.000
SFR C3 C2 S1 120.000 3.000
SFR C14 C2 S1 120.000 3.000
SFR C2 C14 H14 108.810 3.000
SFR C2 C14 O18 109.470 3.000
SFR C2 C14 C15 109.470 3.000
SFR H14 C14 O18 109.470 3.000
SFR H14 C14 C15 108.340 3.000
SFR O18 C14 C15 109.470 3.000
SFR C14 O18 C17 111.800 3.000
SFR O18 C17 H17 109.470 3.000
SFR O18 C17 H17A 109.470 3.000
SFR O18 C17 C16 109.470 3.000
SFR H17 C17 H17A 107.900 3.000
SFR H17 C17 C16 109.470 3.000
SFR H17A C17 C16 109.470 3.000
SFR C17 C16 H16 109.470 3.000
SFR C17 C16 H16A 109.470 3.000
SFR C17 C16 C15 111.000 3.000
SFR H16 C16 H16A 107.900 3.000
SFR H16 C16 C15 109.470 3.000
SFR H16A C16 C15 109.470 3.000
SFR C16 C15 H15A 109.470 3.000
SFR C16 C15 H15 109.470 3.000
SFR C16 C15 C14 111.000 3.000
SFR H15A C15 H15 107.900 3.000
SFR H15A C15 C14 109.470 3.000
SFR H15 C15 C14 109.470 3.000
SFR C2 S1 C5 94.976 3.000
SFR S1 C5 H5 109.500 3.000
SFR S1 C5 C6 109.500 3.000
SFR S1 C5 N4 109.500 3.000
SFR H5 C5 C6 108.340 3.000
SFR H5 C5 N4 108.550 3.000
SFR C6 C5 N4 110.000 3.000
SFR C5 C6 H6 108.340 3.000
SFR C5 C6 C7 109.470 3.000
SFR C5 C6 C61 111.000 3.000
SFR H6 C6 C7 108.810 3.000
SFR H6 C6 C61 108.340 3.000
SFR C7 C6 C61 109.470 3.000
SFR C6 C7 O71 118.500 3.000
SFR C6 C7 O72 118.500 3.000
SFR O71 C7 O72 123.000 3.000
SFR C6 C61 H61 108.340 3.000
SFR C6 C61 C62 111.000 3.000
SFR C6 C61 O62 109.470 3.000
SFR H61 C61 C62 108.340 3.000
SFR H61 C61 O62 109.470 3.000
SFR C62 C61 O62 109.470 3.000
SFR C61 C62 H62B 109.470 3.000
SFR C61 C62 H62A 109.470 3.000
SFR C61 C62 H62 109.470 3.000
SFR H62B C62 H62A 109.470 3.000
SFR H62B C62 H62 109.470 3.000
SFR H62A C62 H62 109.470 3.000
SFR C61 O62 HO62 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
SFR var_1 O31 C31 C3 C2 -174.365 20.000 1
SFR CONST_1 C31 C3 N4 C5 180.000 0.000 0
SFR var_2 C3 N4 C5 S1 0.000 20.000 3
SFR var_3 C31 C3 C2 S1 180.000 20.000 1
SFR var_4 C3 C2 C14 O18 -129.144 20.000 3
SFR var_5 C2 C14 C15 C16 120.000 20.000 3
SFR var_6 C2 C14 O18 C17 -150.000 20.000 1
SFR var_7 C14 O18 C17 C16 30.000 20.000 1
SFR var_8 O18 C17 C16 C15 -30.000 20.000 3
SFR var_9 C17 C16 C15 C14 30.000 20.000 3
SFR var_10 C3 C2 S1 C5 0.000 20.000 1
SFR var_11 C2 S1 C5 C6 120.000 20.000 1
SFR var_12 S1 C5 C6 C61 64.637 20.000 3
SFR var_13 C5 C6 C7 O72 -179.999 20.000 3
SFR var_14 C5 C6 C61 O62 -174.142 20.000 3
SFR var_15 C6 C61 C62 H62 64.843 20.000 3
SFR var_16 C6 C61 O62 HO62 -60.015 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
SFR chir_01 C6 C7 C5 C61 negativ
SFR chir_02 C5 C6 N4 S1 positiv
SFR chir_03 C61 C6 O62 C62 positiv
SFR chir_04 C14 C2 C15 O18 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
SFR plan-1 C7 0.020
SFR plan-1 O72 0.020
SFR plan-1 C6 0.020
SFR plan-1 O71 0.020
SFR plan-2 N4 0.020
SFR plan-2 C5 0.020
SFR plan-2 C3 0.020
SFR plan-2 HN4 0.020
SFR plan-3 C3 0.020
SFR plan-3 N4 0.020
SFR plan-3 C2 0.020
SFR plan-3 C31 0.020
SFR plan-3 HN4 0.020
SFR plan-4 C2 0.020
SFR plan-4 C3 0.020
SFR plan-4 S1 0.020
SFR plan-4 C14 0.020
SFR plan-5 C31 0.020
SFR plan-5 C3 0.020
SFR plan-5 O32 0.020
SFR plan-5 O31 0.020
# ------------------------------------------------------
|
