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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
VX VX 'O-ETHYLMETHYLPHOSPHONIC ACID ESTER G' non-polymer 16 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VX
#
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
VX O1 O O 0.000 0.000 0.000 0.000
VX P1 P P 0.000 0.038 -1.056 1.067
VX C1 C CH3 0.000 1.647 -1.276 1.799
VX H3 H H 0.000 1.532 -1.558 2.811
VX H2 H H 0.000 2.167 -2.031 1.274
VX H1 H H 0.000 2.182 -0.366 1.741
VX O3 O OH1 0.000 -0.932 -0.768 2.328
VX H3O H H 0.000 -1.540 -0.014 2.312
VX O2 O O2 0.000 -0.429 -2.525 0.575
VX C2 C CH2 0.000 -0.569 -3.591 1.497
VX H21 H H 0.000 -1.314 -3.330 2.251
VX H22 H H 0.000 0.389 -3.783 1.985
VX C3 C CH3 0.000 -1.015 -4.830 0.752
VX H33 H H 0.000 -1.944 -4.643 0.279
VX H32 H H 0.000 -0.292 -5.082 0.020
VX H31 H H 0.000 -1.122 -5.633 1.434
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
VX O1 n/a P1 START
VX P1 O1 O2 .
VX C1 P1 H1 .
VX H3 C1 . .
VX H2 C1 . .
VX H1 C1 . .
VX O3 P1 H3O .
VX H3O O3 . .
VX O2 P1 C2 .
VX C2 O2 C3 .
VX H21 C2 . .
VX H22 C2 . .
VX C3 C2 H31 .
VX H33 C3 . .
VX H32 C3 . .
VX H31 C3 . 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
VX P1 O1 double 1.480 0.020
VX O2 P1 single 1.610 0.020
VX C1 P1 single 1.812 0.020
VX C2 O2 single 1.426 0.020
VX H1 C1 single 1.059 0.020
VX H2 C1 single 1.059 0.020
VX H3 C1 single 1.059 0.020
VX C3 C2 single 1.513 0.020
VX H21 C2 single 1.092 0.020
VX H22 C2 single 1.092 0.020
VX H31 C3 single 1.059 0.020
VX H32 C3 single 1.059 0.020
VX H33 C3 single 1.059 0.020
VX O3 P1 single 1.610 0.020
VX H3O O3 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
VX O1 P1 C1 109.500 3.000
VX O1 P1 O3 109.500 3.000
VX O1 P1 O2 109.500 3.000
VX C1 P1 O3 109.500 3.000
VX C1 P1 O2 109.500 3.000
VX O3 P1 O2 109.500 3.000
VX P1 C1 H3 109.500 3.000
VX P1 C1 H2 109.500 3.000
VX P1 C1 H1 109.500 3.000
VX H3 C1 H2 109.470 3.000
VX H3 C1 H1 109.470 3.000
VX H2 C1 H1 109.470 3.000
VX P1 O3 H3O 120.000 3.000
VX P1 O2 C2 120.500 3.000
VX O2 C2 H21 109.470 3.000
VX O2 C2 H22 109.470 3.000
VX O2 C2 C3 109.470 3.000
VX H21 C2 H22 107.900 3.000
VX H21 C2 C3 109.470 3.000
VX H22 C2 C3 109.470 3.000
VX C2 C3 H33 109.470 3.000
VX C2 C3 H32 109.470 3.000
VX C2 C3 H31 109.470 3.000
VX H33 C3 H32 109.470 3.000
VX H33 C3 H31 109.470 3.000
VX H32 C3 H31 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
VX var_1 O1 P1 C1 H1 28.007 20.000 1
VX var_2 O1 P1 O3 H3O 6.104 20.000 1
VX var_3 O1 P1 O2 C2 -173.901 20.000 1
VX var_4 P1 O2 C2 C3 179.977 20.000 1
VX var_5 O2 C2 C3 H31 179.993 20.000 3
# ------------------------------------------------------
|
