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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
TZP TZP '4-METHYL-5-HYDROXYETHYLTHIAZOLE PHOS' non-polymer 21 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TZP
#
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
TZP O3 O OP -0.666 0.000 0.000 0.000
TZP P1 P P 0.000 -0.848 0.735 -1.015
TZP O1 O OP -0.666 0.015 1.719 -1.775
TZP O2 O OP -0.666 -1.451 -0.259 -1.983
TZP O7 O O2 0.000 -2.026 1.528 -0.257
TZP C7 C CH2 0.000 -2.801 0.549 0.438
TZP H71 H H 0.000 -2.166 0.023 1.153
TZP H72 H H 0.000 -3.211 -0.166 -0.278
TZP C6 C CH2 0.000 -3.945 1.241 1.182
TZP H61 H H 0.000 -4.579 1.767 0.466
TZP H62 H H 0.000 -3.533 1.957 1.897
TZP C5 C CR5 0.000 -4.762 0.209 1.916
TZP C4 C CR5 0.000 -4.616 -0.280 3.173
TZP CM4 C CH3 0.000 -3.506 0.209 4.068
TZP HM43 H H 0.000 -3.272 1.212 3.823
TZP HM42 H H 0.000 -3.818 0.156 5.078
TZP HM41 H H 0.000 -2.648 -0.397 3.931
TZP N3 N NRD5 0.000 -5.471 -1.189 3.595
TZP S1 S S2 0.000 -6.189 -0.716 1.368
TZP C2 C CR15 0.000 -6.442 -1.623 2.827
TZP H21 H H 0.000 -7.205 -2.359 3.047
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
TZP O3 n/a P1 START
TZP P1 O3 O7 .
TZP O1 P1 . .
TZP O2 P1 . .
TZP O7 P1 C7 .
TZP C7 O7 C6 .
TZP H71 C7 . .
TZP H72 C7 . .
TZP C6 C7 C5 .
TZP H61 C6 . .
TZP H62 C6 . .
TZP C5 C6 S1 .
TZP C4 C5 N3 .
TZP CM4 C4 HM41 .
TZP HM43 CM4 . .
TZP HM42 CM4 . .
TZP HM41 CM4 . .
TZP N3 C4 . .
TZP S1 C5 C2 .
TZP C2 S1 H21 .
TZP H21 C2 . END
TZP N3 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
TZP N3 C2 double 1.350 0.020
TZP N3 C4 single 1.350 0.020
TZP C2 S1 single 1.745 0.020
TZP H21 C2 single 1.083 0.020
TZP S1 C5 single 1.745 0.020
TZP C4 C5 double 1.490 0.020
TZP C5 C6 single 1.510 0.020
TZP CM4 C4 single 1.506 0.020
TZP HM41 CM4 single 1.059 0.020
TZP HM42 CM4 single 1.059 0.020
TZP HM43 CM4 single 1.059 0.020
TZP C6 C7 single 1.524 0.020
TZP H61 C6 single 1.092 0.020
TZP H62 C6 single 1.092 0.020
TZP C7 O7 single 1.426 0.020
TZP H71 C7 single 1.092 0.020
TZP H72 C7 single 1.092 0.020
TZP O7 P1 single 1.610 0.020
TZP O1 P1 deloc 1.510 0.020
TZP O2 P1 deloc 1.510 0.020
TZP P1 O3 deloc 1.510 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
TZP O3 P1 O1 119.900 3.000
TZP O3 P1 O2 119.900 3.000
TZP O3 P1 O7 108.200 3.000
TZP O1 P1 O2 119.900 3.000
TZP O1 P1 O7 108.200 3.000
TZP O2 P1 O7 108.200 3.000
TZP P1 O7 C7 120.500 3.000
TZP O7 C7 H71 109.470 3.000
TZP O7 C7 H72 109.470 3.000
TZP O7 C7 C6 109.470 3.000
TZP H71 C7 H72 107.900 3.000
TZP H71 C7 C6 109.470 3.000
TZP H72 C7 C6 109.470 3.000
TZP C7 C6 H61 109.470 3.000
TZP C7 C6 H62 109.470 3.000
TZP C7 C6 C5 109.470 3.000
TZP H61 C6 H62 107.900 3.000
TZP H61 C6 C5 109.470 3.000
TZP H62 C6 C5 109.470 3.000
TZP C6 C5 C4 126.000 3.000
TZP C6 C5 S1 108.000 3.000
TZP C4 C5 S1 108.000 3.000
TZP C5 C4 CM4 126.000 3.000
TZP C5 C4 N3 108.000 3.000
TZP CM4 C4 N3 126.000 3.000
TZP C4 CM4 HM43 109.470 3.000
TZP C4 CM4 HM42 109.470 3.000
TZP C4 CM4 HM41 109.470 3.000
TZP HM43 CM4 HM42 109.470 3.000
TZP HM43 CM4 HM41 109.470 3.000
TZP HM42 CM4 HM41 109.470 3.000
TZP C4 N3 C2 108.000 3.000
TZP C5 S1 C2 97.381 3.000
TZP S1 C2 H21 108.000 3.000
TZP S1 C2 N3 108.000 3.000
TZP H21 C2 N3 126.000 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
TZP var_1 O3 P1 O7 C7 -59.976 20.000 1
TZP var_2 P1 O7 C7 C6 -179.964 20.000 1
TZP var_3 O7 C7 C6 C5 -179.976 20.000 3
TZP var_4 C7 C6 C5 S1 -90.086 20.000 2
TZP CONST_1 C6 C5 C4 N3 180.000 0.000 0
TZP var_5 C5 C4 CM4 HM41 -90.229 20.000 1
TZP CONST_2 C5 C4 N3 C2 0.000 0.000 0
TZP CONST_3 C4 N3 C2 S1 0.000 0.000 0
TZP CONST_4 C6 C5 S1 C2 180.000 0.000 0
TZP CONST_5 C5 S1 C2 N3 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
TZP plan-1 N3 0.020
TZP plan-1 C2 0.020
TZP plan-1 C4 0.020
TZP plan-1 S1 0.020
TZP plan-1 C5 0.020
TZP plan-1 H21 0.020
TZP plan-1 C6 0.020
TZP plan-1 CM4 0.020
# ------------------------------------------------------
|
