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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
RES RES '4-PHOSPHO-D-ERYTHRONOHYDROXAMIC ACID' non-polymer 22 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RES
#
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
RES O1 O O 0.000 0.000 0.000 0.000
RES C1 C C 0.000 -0.905 0.633 0.501
RES N N NH1 0.000 -0.738 1.941 0.781
RES H H H 0.000 -1.492 2.468 1.198
RES ON O OH1 0.000 0.494 2.576 0.490
RES HN H H 0.000 0.620 3.518 0.689
RES C2 C CH1 0.000 -2.216 -0.042 0.810
RES H2 H H 0.000 -2.462 0.104 1.871
RES O2 O OH1 0.000 -2.109 -1.440 0.533
RES HB H H 0.000 -1.892 -1.567 -0.400
RES C3 C CH1 0.000 -3.321 0.566 -0.057
RES H3 H H 0.000 -3.075 0.421 -1.119
RES O3 O OH1 0.000 -3.427 1.963 0.219
RES HA H H 0.000 -3.643 2.091 1.153
RES C4 C CH2 0.000 -4.651 -0.120 0.256
RES H4C1 H H 0.000 -4.939 0.099 1.287
RES H4C2 H H 0.000 -4.542 -1.199 0.132
RES O4 O O2 0.000 -5.659 0.365 -0.634
RES P P P 0.000 -7.025 -0.394 -0.248
RES O7 O OP -0.666 -7.320 -0.188 1.221
RES O5 O OP -0.666 -8.163 0.164 -1.074
RES O6 O OP -0.666 -6.876 -1.873 -0.530
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
RES O1 n/a C1 START
RES C1 O1 C2 .
RES N C1 ON .
RES H N . .
RES ON N HN .
RES HN ON . .
RES C2 C1 C3 .
RES H2 C2 . .
RES O2 C2 HB .
RES HB O2 . .
RES C3 C2 C4 .
RES H3 C3 . .
RES O3 C3 HA .
RES HA O3 . .
RES C4 C3 O4 .
RES H4C1 C4 . .
RES H4C2 C4 . .
RES O4 C4 P .
RES P O4 O6 .
RES O7 P . .
RES O5 P . .
RES O6 P . 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
RES O7 P deloc 1.510 0.020
RES O5 P deloc 1.510 0.020
RES O6 P deloc 1.510 0.020
RES P O4 single 1.610 0.020
RES O4 C4 single 1.426 0.020
RES C4 C3 single 1.524 0.020
RES H4C1 C4 single 1.092 0.020
RES H4C2 C4 single 1.092 0.020
RES O3 C3 single 1.432 0.020
RES C3 C2 single 1.524 0.020
RES H3 C3 single 1.099 0.020
RES HA O3 single 0.967 0.020
RES O2 C2 single 1.432 0.020
RES C2 C1 single 1.500 0.020
RES H2 C2 single 1.099 0.020
RES HB O2 single 0.967 0.020
RES C1 O1 double 1.220 0.020
RES N C1 single 1.330 0.020
RES ON N single 1.392 0.020
RES H N single 1.010 0.020
RES HN ON 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
RES O1 C1 N 123.000 3.000
RES O1 C1 C2 120.500 3.000
RES N C1 C2 116.500 3.000
RES C1 N H 120.000 3.000
RES C1 N ON 120.000 3.000
RES H N ON 120.200 3.000
RES N ON HN 120.000 3.000
RES C1 C2 H2 108.810 3.000
RES C1 C2 O2 109.470 3.000
RES C1 C2 C3 109.470 3.000
RES H2 C2 O2 109.470 3.000
RES H2 C2 C3 108.340 3.000
RES O2 C2 C3 109.470 3.000
RES C2 O2 HB 109.470 3.000
RES C2 C3 H3 108.340 3.000
RES C2 C3 O3 109.470 3.000
RES C2 C3 C4 111.000 3.000
RES H3 C3 O3 109.470 3.000
RES H3 C3 C4 108.340 3.000
RES O3 C3 C4 109.470 3.000
RES C3 O3 HA 109.470 3.000
RES C3 C4 H4C1 109.470 3.000
RES C3 C4 H4C2 109.470 3.000
RES C3 C4 O4 109.470 3.000
RES H4C1 C4 H4C2 107.900 3.000
RES H4C1 C4 O4 109.470 3.000
RES H4C2 C4 O4 109.470 3.000
RES C4 O4 P 120.500 3.000
RES O4 P O7 108.200 3.000
RES O4 P O5 108.200 3.000
RES O4 P O6 108.200 3.000
RES O7 P O5 119.900 3.000
RES O7 P O6 119.900 3.000
RES O5 P O6 119.900 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
RES CONST_1 O1 C1 N ON 0.000 0.000 0
RES var_1 C1 N ON HN 179.957 20.000 1
RES var_2 O1 C1 C2 C3 -115.013 20.000 3
RES var_3 C1 C2 O2 HB -59.948 20.000 1
RES var_4 C1 C2 C3 C4 179.974 20.000 3
RES var_5 C2 C3 O3 HA -60.018 20.000 1
RES var_6 C2 C3 C4 O4 -174.980 20.000 3
RES var_7 C3 C4 O4 P -179.946 20.000 1
RES var_8 C4 O4 P O6 -65.029 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
RES chir_01 C3 C4 O3 C2 negativ
RES chir_02 C2 C3 O2 C1 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
RES plan-1 C1 0.020
RES plan-1 C2 0.020
RES plan-1 O1 0.020
RES plan-1 N 0.020
RES plan-1 H 0.020
RES plan-2 N 0.020
RES plan-2 C1 0.020
RES plan-2 ON 0.020
RES plan-2 H 0.020
# ------------------------------------------------------
|
