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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
OMD OMD '2-(3,6-DIHYDROXYPHENYL)ACETIC ACID ' non-polymer 19 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OMD
#
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
OMD O2 O OC -0.500 0.000 0.000 0.000
OMD C1 C C 0.000 -1.192 0.180 -0.334
OMD O1 O OC -0.500 -1.592 1.328 -0.630
OMD C2 C CH2 0.000 -2.147 -0.984 -0.381
OMD H21 H H 0.000 -2.216 -1.437 0.610
OMD H22 H H 0.000 -1.781 -1.725 -1.094
OMD "C1'" C CR6 0.000 -3.508 -0.501 -0.810
OMD "C6'" C CR6 0.000 -4.429 -0.090 0.142
OMD "O6'" O OH1 0.000 -4.102 -0.118 1.461
OMD HO6 H H 0.000 -4.350 -0.974 1.836
OMD "C5'" C CR16 0.000 -5.680 0.359 -0.253
OMD "H5'" H H 0.000 -6.397 0.688 0.489
OMD "C4'" C CR16 0.000 -6.013 0.387 -1.594
OMD "H4'" H H 0.000 -6.992 0.732 -1.901
OMD "C3'" C CR6 0.000 -5.094 -0.028 -2.545
OMD "O3'" O OH1 0.000 -5.421 -0.002 -3.864
OMD HO3 H H 0.000 -5.820 -0.846 -4.114
OMD "C2'" C CR16 0.000 -3.840 -0.472 -2.150
OMD "H2'" H H 0.000 -3.122 -0.797 -2.893
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
OMD O2 n/a C1 START
OMD C1 O2 C2 .
OMD O1 C1 . .
OMD C2 C1 "C1'" .
OMD H21 C2 . .
OMD H22 C2 . .
OMD "C1'" C2 "C6'" .
OMD "C6'" "C1'" "C5'" .
OMD "O6'" "C6'" HO6 .
OMD HO6 "O6'" . .
OMD "C5'" "C6'" "C4'" .
OMD "H5'" "C5'" . .
OMD "C4'" "C5'" "C3'" .
OMD "H4'" "C4'" . .
OMD "C3'" "C4'" "C2'" .
OMD "O3'" "C3'" HO3 .
OMD HO3 "O3'" . .
OMD "C2'" "C3'" "H2'" .
OMD "H2'" "C2'" . END
OMD "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
OMD C2 C1 single 1.510 0.020
OMD O1 C1 deloc 1.250 0.020
OMD C1 O2 deloc 1.250 0.020
OMD "C1'" C2 single 1.511 0.020
OMD H21 C2 single 1.092 0.020
OMD H22 C2 single 1.092 0.020
OMD "C1'" "C2'" double 1.390 0.020
OMD "C6'" "C1'" single 1.487 0.020
OMD "C2'" "C3'" single 1.390 0.020
OMD "H2'" "C2'" single 1.083 0.020
OMD "O3'" "C3'" single 1.362 0.020
OMD "C3'" "C4'" double 1.390 0.020
OMD HO3 "O3'" single 0.967 0.020
OMD "C4'" "C5'" single 1.390 0.020
OMD "H4'" "C4'" single 1.083 0.020
OMD "C5'" "C6'" double 1.390 0.020
OMD "H5'" "C5'" single 1.083 0.020
OMD "O6'" "C6'" single 1.362 0.020
OMD HO6 "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
OMD O2 C1 O1 123.000 3.000
OMD O2 C1 C2 118.500 3.000
OMD O1 C1 C2 118.500 3.000
OMD C1 C2 H21 109.470 3.000
OMD C1 C2 H22 109.470 3.000
OMD C1 C2 "C1'" 109.470 3.000
OMD H21 C2 H22 107.900 3.000
OMD H21 C2 "C1'" 109.470 3.000
OMD H22 C2 "C1'" 109.470 3.000
OMD C2 "C1'" "C6'" 120.000 3.000
OMD C2 "C1'" "C2'" 120.000 3.000
OMD "C6'" "C1'" "C2'" 120.000 3.000
OMD "C1'" "C6'" "O6'" 120.000 3.000
OMD "C1'" "C6'" "C5'" 120.000 3.000
OMD "O6'" "C6'" "C5'" 120.000 3.000
OMD "C6'" "O6'" HO6 109.470 3.000
OMD "C6'" "C5'" "H5'" 120.000 3.000
OMD "C6'" "C5'" "C4'" 120.000 3.000
OMD "H5'" "C5'" "C4'" 120.000 3.000
OMD "C5'" "C4'" "H4'" 120.000 3.000
OMD "C5'" "C4'" "C3'" 120.000 3.000
OMD "H4'" "C4'" "C3'" 120.000 3.000
OMD "C4'" "C3'" "O3'" 120.000 3.000
OMD "C4'" "C3'" "C2'" 120.000 3.000
OMD "O3'" "C3'" "C2'" 120.000 3.000
OMD "C3'" "O3'" HO3 109.470 3.000
OMD "C3'" "C2'" "H2'" 120.000 3.000
OMD "C3'" "C2'" "C1'" 120.000 3.000
OMD "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
OMD var_1 O2 C1 C2 "C1'" -179.963 20.000 3
OMD var_2 C1 C2 "C1'" "C6'" -90.284 20.000 2
OMD CONST_1 C2 "C1'" "C2'" "C3'" 180.000 0.000 0
OMD CONST_2 C2 "C1'" "C6'" "C5'" 180.000 0.000 0
OMD var_3 "C1'" "C6'" "O6'" HO6 -90.492 20.000 1
OMD CONST_3 "C1'" "C6'" "C5'" "C4'" 0.000 0.000 0
OMD CONST_4 "C6'" "C5'" "C4'" "C3'" 0.000 0.000 0
OMD CONST_5 "C5'" "C4'" "C3'" "C2'" 0.000 0.000 0
OMD var_4 "C4'" "C3'" "O3'" HO3 -89.892 20.000 1
OMD 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
OMD plan-1 C1 0.020
OMD plan-1 C2 0.020
OMD plan-1 O1 0.020
OMD plan-1 O2 0.020
OMD plan-2 "C1'" 0.020
OMD plan-2 C2 0.020
OMD plan-2 "C2'" 0.020
OMD plan-2 "C6'" 0.020
OMD plan-2 "C3'" 0.020
OMD plan-2 "C4'" 0.020
OMD plan-2 "C5'" 0.020
OMD plan-2 "H2'" 0.020
OMD plan-2 "O3'" 0.020
OMD plan-2 "H4'" 0.020
OMD plan-2 "H5'" 0.020
OMD plan-2 "O6'" 0.020
# ------------------------------------------------------
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