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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
SVX SVX 'O-[(R)-ETHOXY(METHYL)PHOSPHORYL]-L-S' non-polymer 26 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SVX
#
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
SVX O6 O O 0.000 0.000 0.000 0.000
SVX P1 P P 0.000 -1.445 0.393 0.109
SVX C4 C CH3 0.000 -1.737 2.134 -0.137
SVX H4C3 H H 0.000 -2.048 2.566 0.776
SVX H4C2 H H 0.000 -0.844 2.593 -0.464
SVX H4C1 H H 0.000 -2.492 2.260 -0.866
SVX O5 O O2 0.000 -2.101 0.049 1.548
SVX C2 C CH2 0.000 -3.482 0.254 1.787
SVX H2C1 H H 0.000 -4.070 -0.350 1.093
SVX H2C2 H H 0.000 -3.727 1.309 1.645
SVX C1 C CH3 0.000 -3.803 -0.153 3.209
SVX H1C3 H H 0.000 -3.567 -1.176 3.346
SVX H1C2 H H 0.000 -3.233 0.434 3.882
SVX H1C1 H H 0.000 -4.835 -0.001 3.396
SVX OG O O2 0.000 -2.423 -0.349 -0.947
SVX CB C CH2 0.000 -2.266 -0.088 -2.331
SVX HBC1 H H 0.000 -1.221 0.148 -2.542
SVX HBC2 H H 0.000 -2.894 0.758 -2.617
SVX CA C CH1 0.000 -2.679 -1.321 -3.122
SVX HA H H 0.000 -2.029 -2.161 -2.843
SVX N N NH2 0.000 -2.580 -1.099 -4.544
SVX HN2 H H 0.000 -2.533 -1.886 -5.173
SVX HN1 H H 0.000 -2.557 -0.158 -4.906
SVX C C C 0.000 -4.118 -1.687 -2.822
SVX O O OC -0.500 -5.119 -1.210 -3.402
SVX OXT O OC -0.500 -4.205 -2.504 -1.878
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
SVX O6 n/a P1 START
SVX P1 O6 OG .
SVX C4 P1 H4C1 .
SVX H4C3 C4 . .
SVX H4C2 C4 . .
SVX H4C1 C4 . .
SVX O5 P1 C2 .
SVX C2 O5 C1 .
SVX H2C1 C2 . .
SVX H2C2 C2 . .
SVX C1 C2 H1C1 .
SVX H1C3 C1 . .
SVX H1C2 C1 . .
SVX H1C1 C1 . .
SVX OG P1 CB .
SVX CB OG CA .
SVX HBC1 CB . .
SVX HBC2 CB . .
SVX CA CB C .
SVX HA CA . .
SVX N CA HN1 .
SVX HN2 N . .
SVX HN1 N . .
SVX C CA OXT .
SVX O C . .
SVX OXT C . 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
SVX CB OG single 1.426 0.020
SVX OG P1 single 1.610 0.020
SVX C4 P1 single 1.812 0.020
SVX OXT C deloc 1.250 0.020
SVX P1 O6 double 1.480 0.020
SVX C2 O5 single 1.426 0.020
SVX O5 P1 single 1.610 0.020
SVX C1 C2 single 1.513 0.020
SVX HN1 N single 1.010 0.020
SVX HN2 N single 1.010 0.020
SVX HA CA single 1.099 0.020
SVX HBC1 CB single 1.092 0.020
SVX HBC2 CB single 1.092 0.020
SVX H4C1 C4 single 1.059 0.020
SVX H4C2 C4 single 1.059 0.020
SVX H4C3 C4 single 1.059 0.020
SVX H2C1 C2 single 1.092 0.020
SVX H2C2 C2 single 1.092 0.020
SVX H1C1 C1 single 1.059 0.020
SVX H1C2 C1 single 1.059 0.020
SVX H1C3 C1 single 1.059 0.020
SVX N CA single 1.450 0.020
SVX C CA single 1.500 0.020
SVX CA CB single 1.524 0.020
SVX O C deloc 1.250 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
SVX O6 P1 C4 109.500 3.000
SVX O6 P1 O5 109.500 3.000
SVX O6 P1 OG 109.500 3.000
SVX C4 P1 O5 109.500 3.000
SVX C4 P1 OG 109.500 3.000
SVX O5 P1 OG 102.600 3.000
SVX P1 C4 H4C3 109.500 3.000
SVX P1 C4 H4C2 109.500 3.000
SVX P1 C4 H4C1 109.500 3.000
SVX H4C3 C4 H4C2 109.470 3.000
SVX H4C3 C4 H4C1 109.470 3.000
SVX H4C2 C4 H4C1 109.470 3.000
SVX P1 O5 C2 120.500 3.000
SVX O5 C2 H2C1 109.470 3.000
SVX O5 C2 H2C2 109.470 3.000
SVX O5 C2 C1 109.470 3.000
SVX H2C1 C2 H2C2 107.900 3.000
SVX H2C1 C2 C1 109.470 3.000
SVX H2C2 C2 C1 109.470 3.000
SVX C2 C1 H1C3 109.470 3.000
SVX C2 C1 H1C2 109.470 3.000
SVX C2 C1 H1C1 109.470 3.000
SVX H1C3 C1 H1C2 109.470 3.000
SVX H1C3 C1 H1C1 109.470 3.000
SVX H1C2 C1 H1C1 109.470 3.000
SVX P1 OG CB 120.500 3.000
SVX OG CB HBC1 109.470 3.000
SVX OG CB HBC2 109.470 3.000
SVX OG CB CA 109.470 3.000
SVX HBC1 CB HBC2 107.900 3.000
SVX HBC1 CB CA 109.470 3.000
SVX HBC2 CB CA 109.470 3.000
SVX CB CA HA 108.340 3.000
SVX CB CA N 109.470 3.000
SVX CB CA C 109.470 3.000
SVX HA CA N 109.470 3.000
SVX HA CA C 108.810 3.000
SVX N CA C 109.470 3.000
SVX CA N HN2 120.000 3.000
SVX CA N HN1 120.000 3.000
SVX HN2 N HN1 120.000 3.000
SVX CA C O 118.500 3.000
SVX CA C OXT 118.500 3.000
SVX O C OXT 123.000 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
SVX var_1 O6 P1 C4 H4C1 128.313 20.000 1
SVX var_2 O6 P1 O5 C2 -174.938 20.000 1
SVX var_3 P1 O5 C2 C1 -179.962 20.000 1
SVX var_4 O5 C2 C1 H1C1 179.973 20.000 3
SVX var_5 O6 P1 OG CB -65.496 20.000 1
SVX var_6 P1 OG CB CA 149.971 20.000 1
SVX var_7 OG CB CA C 58.767 20.000 3
SVX var_8 CB CA N HN1 -19.482 20.000 1
SVX var_9 CB CA C OXT -91.636 20.000 3
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
SVX chir_01 CA N C CB positiv
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
SVX plan-1 N 0.020
SVX plan-1 CA 0.020
SVX plan-1 HN1 0.020
SVX plan-1 HN2 0.020
SVX plan-2 C 0.020
SVX plan-2 CA 0.020
SVX plan-2 O 0.020
SVX plan-2 OXT 0.020
# ------------------------------------------------------
|
