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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
PCX PCX 'DEOXYGUANIDINOPROCLAVAMINIC ACID ' non-polymer 31 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PCX
#
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
PCX O4 O O 0.000 0.000 0.000 0.000
PCX C8 C C 0.000 -1.161 0.154 -0.302
PCX C9 C CH2 0.000 -2.500 -0.512 0.061
PCX H9C1 H H 0.000 -2.916 -0.380 1.062
PCX H9C2 H H 0.000 -2.715 -1.523 -0.291
PCX C7 C CH2 0.000 -3.133 0.514 -0.900
PCX H7C1 H H 0.000 -3.755 1.315 -0.495
PCX H7C2 H H 0.000 -3.552 0.173 -1.848
PCX N1 N N 0.000 -1.803 1.001 -1.111
PCX C1 C CH1 0.000 -1.329 2.092 -1.962
PCX H1 H H 0.000 -0.813 2.826 -1.327
PCX C3 C C 0.000 -2.539 2.765 -2.585
PCX O2 O OC -0.500 -2.365 3.995 -2.731
PCX O1 O OC -0.500 -3.597 2.189 -2.923
PCX C2 C CH2 0.000 -0.339 1.590 -3.024
PCX H2C1 H H 0.000 0.482 1.109 -2.489
PCX H2C2 H H 0.000 0.036 2.471 -3.548
PCX C4 C CH2 0.000 -0.938 0.603 -4.039
PCX H4C1 H H 0.000 -1.793 1.089 -4.516
PCX H4C2 H H 0.000 -1.280 -0.277 -3.491
PCX C5 C CH2 0.000 0.070 0.181 -5.107
PCX H5C1 H H 0.000 0.920 -0.297 -4.615
PCX H5C2 H H 0.000 0.412 1.072 -5.637
PCX N2 N NH1 0.000 -0.525 -0.741 -6.045
PCX H2 H H 0.000 -1.494 -0.978 -5.891
PCX C6 C C 0.000 0.089 -1.333 -7.130
PCX N4 N N 0.000 -0.561 -2.154 -7.911
PCX HN1 H H 0.000 -1.486 -2.365 -7.746
PCX N3 N NH2 0.000 1.407 -1.019 -7.348
PCX H3N2 H H 0.000 1.916 -1.423 -8.131
PCX H3N1 H H 0.000 1.899 -0.377 -6.729
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
PCX O4 n/a C8 START
PCX C8 O4 C9 .
PCX C9 C8 C7 .
PCX H9C1 C9 . .
PCX H9C2 C9 . .
PCX C7 C9 N1 .
PCX H7C1 C7 . .
PCX H7C2 C7 . .
PCX N1 C7 C1 .
PCX C1 N1 C2 .
PCX H1 C1 . .
PCX C3 C1 O1 .
PCX O2 C3 . .
PCX O1 C3 . .
PCX C2 C1 C4 .
PCX H2C1 C2 . .
PCX H2C2 C2 . .
PCX C4 C2 C5 .
PCX H4C1 C4 . .
PCX H4C2 C4 . .
PCX C5 C4 N2 .
PCX H5C1 C5 . .
PCX H5C2 C5 . .
PCX N2 C5 C6 .
PCX H2 N2 . .
PCX C6 N2 N3 .
PCX N4 C6 HN1 .
PCX HN1 N4 . .
PCX N3 C6 H3N1 .
PCX H3N2 N3 . .
PCX H3N1 N3 . END
PCX N1 C8 . 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
PCX C1 N1 single 1.455 0.020
PCX N1 C8 single 1.330 0.020
PCX N1 C7 single 1.455 0.020
PCX C2 C1 single 1.524 0.020
PCX C3 C1 single 1.500 0.020
PCX H1 C1 single 1.099 0.020
PCX C4 C2 single 1.524 0.020
PCX H2C1 C2 single 1.092 0.020
PCX H2C2 C2 single 1.092 0.020
PCX C5 C4 single 1.524 0.020
PCX H4C1 C4 single 1.092 0.020
PCX H4C2 C4 single 1.092 0.020
PCX N2 C5 single 1.450 0.020
PCX H5C1 C5 single 1.092 0.020
PCX H5C2 C5 single 1.092 0.020
PCX C6 N2 single 1.330 0.020
PCX H2 N2 single 1.010 0.020
PCX N3 C6 single 1.332 0.020
PCX N4 C6 double 1.260 0.020
PCX H3N1 N3 single 1.010 0.020
PCX H3N2 N3 single 1.010 0.020
PCX O1 C3 deloc 1.250 0.020
PCX O2 C3 deloc 1.250 0.020
PCX C9 C8 single 1.510 0.020
PCX C8 O4 double 1.220 0.020
PCX C7 C9 single 1.524 0.020
PCX H9C1 C9 single 1.092 0.020
PCX H9C2 C9 single 1.092 0.020
PCX H7C1 C7 single 1.092 0.020
PCX H7C2 C7 single 1.092 0.020
PCX HN1 N4 single 0.954 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
PCX O4 C8 C9 120.500 3.000
PCX O4 C8 N1 123.000 3.000
PCX C9 C8 N1 116.500 3.000
PCX C8 C9 H9C1 109.470 3.000
PCX C8 C9 H9C2 109.470 3.000
PCX C8 C9 C7 109.470 3.000
PCX H9C1 C9 H9C2 107.900 3.000
PCX H9C1 C9 C7 109.470 3.000
PCX H9C2 C9 C7 109.470 3.000
PCX C9 C7 H7C1 109.470 3.000
PCX C9 C7 H7C2 109.470 3.000
PCX C9 C7 N1 105.000 3.000
PCX H7C1 C7 H7C2 107.900 3.000
PCX H7C1 C7 N1 109.470 3.000
PCX H7C2 C7 N1 109.470 3.000
PCX C7 N1 C1 112.000 3.000
PCX C7 N1 C8 127.000 3.000
PCX C1 N1 C8 121.000 3.000
PCX N1 C1 H1 109.470 3.000
PCX N1 C1 C3 111.600 3.000
PCX N1 C1 C2 105.000 3.000
PCX H1 C1 C3 108.810 3.000
PCX H1 C1 C2 108.340 3.000
PCX C3 C1 C2 109.470 3.000
PCX C1 C3 O2 118.500 3.000
PCX C1 C3 O1 118.500 3.000
PCX O2 C3 O1 123.000 3.000
PCX C1 C2 H2C1 109.470 3.000
PCX C1 C2 H2C2 109.470 3.000
PCX C1 C2 C4 111.000 3.000
PCX H2C1 C2 H2C2 107.900 3.000
PCX H2C1 C2 C4 109.470 3.000
PCX H2C2 C2 C4 109.470 3.000
PCX C2 C4 H4C1 109.470 3.000
PCX C2 C4 H4C2 109.470 3.000
PCX C2 C4 C5 111.000 3.000
PCX H4C1 C4 H4C2 107.900 3.000
PCX H4C1 C4 C5 109.470 3.000
PCX H4C2 C4 C5 109.470 3.000
PCX C4 C5 H5C1 109.470 3.000
PCX C4 C5 H5C2 109.470 3.000
PCX C4 C5 N2 112.000 3.000
PCX H5C1 C5 H5C2 107.900 3.000
PCX H5C1 C5 N2 109.470 3.000
PCX H5C2 C5 N2 109.470 3.000
PCX C5 N2 H2 118.500 3.000
PCX C5 N2 C6 121.500 3.000
PCX H2 N2 C6 120.000 3.000
PCX N2 C6 N4 120.000 3.000
PCX N2 C6 N3 120.000 3.000
PCX N4 C6 N3 120.000 3.000
PCX C6 N4 HN1 120.000 3.000
PCX C6 N3 H3N2 120.000 3.000
PCX C6 N3 H3N1 120.000 3.000
PCX H3N2 N3 H3N1 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
PCX var_1 O4 C8 C9 C7 -179.976 20.000 3
PCX var_2 C8 C9 C7 N1 -0.054 20.000 3
PCX var_3 C9 C7 N1 C1 179.978 20.000 1
PCX CONST_1 C7 N1 C8 O4 180.000 0.000 0
PCX var_4 C7 N1 C1 C2 -119.724 20.000 3
PCX var_5 N1 C1 C3 O1 -34.006 20.000 3
PCX var_6 N1 C1 C2 C4 63.784 20.000 3
PCX var_7 C1 C2 C4 C5 177.612 20.000 3
PCX var_8 C2 C4 C5 N2 -179.827 20.000 3
PCX var_9 C4 C5 N2 C6 -179.611 20.000 3
PCX CONST_2 C5 N2 C6 N3 0.000 0.000 0
PCX CONST_3 N2 C6 N4 HN1 0.000 0.000 0
PCX CONST_4 N2 C6 N3 H3N1 0.000 0.000 0
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
PCX chir_01 C1 N1 C2 C3 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
PCX plan-1 N1 0.020
PCX plan-1 C1 0.020
PCX plan-1 C8 0.020
PCX plan-1 C7 0.020
PCX plan-2 N2 0.020
PCX plan-2 C5 0.020
PCX plan-2 C6 0.020
PCX plan-2 H2 0.020
PCX plan-3 C6 0.020
PCX plan-3 N2 0.020
PCX plan-3 N3 0.020
PCX plan-3 N4 0.020
PCX plan-3 HN1 0.020
PCX plan-3 H2 0.020
PCX plan-3 H3N2 0.020
PCX plan-3 H3N1 0.020
PCX plan-4 N3 0.020
PCX plan-4 C6 0.020
PCX plan-4 H3N1 0.020
PCX plan-4 H3N2 0.020
PCX plan-5 C3 0.020
PCX plan-5 C1 0.020
PCX plan-5 O1 0.020
PCX plan-5 O2 0.020
PCX plan-6 C8 0.020
PCX plan-6 N1 0.020
PCX plan-6 C9 0.020
PCX plan-6 O4 0.020
# ------------------------------------------------------
|
