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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
PL0 PL0 '1-phenylguanidine ' non-polymer 19 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PL0
#
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
PL0 N3 N N 0.000 0.000 0.000 0.000
PL0 HN3 H H 0.000 -0.436 0.424 -0.745
PL0 C7 C C 0.000 -0.692 -0.601 0.924
PL0 N2 N NH2 0.000 -0.073 -1.197 1.997
PL0 HN22 H H 0.000 0.941 -1.179 2.090
PL0 HN21 H H 0.000 -0.617 -1.667 2.719
PL0 N1 N NH1 0.000 -2.069 -0.724 0.987
PL0 HN1 H H 0.000 -2.449 -0.784 1.921
PL0 C5 C CR6 0.000 -3.023 -0.777 -0.049
PL0 C4 C CR16 0.000 -4.309 -0.280 0.161
PL0 H4 H H 0.000 -4.575 0.146 1.121
PL0 C3 C CR16 0.000 -5.253 -0.332 -0.864
PL0 H3 H H 0.000 -6.252 0.054 -0.701
PL0 C6 C CR16 0.000 -2.681 -1.326 -1.285
PL0 H6 H H 0.000 -1.683 -1.711 -1.449
PL0 C1 C CR16 0.000 -3.625 -1.378 -2.311
PL0 H1 H H 0.000 -3.360 -1.804 -3.271
PL0 C2 C CR16 0.000 -4.911 -0.880 -2.100
PL0 H2 H H 0.000 -5.645 -0.920 -2.896
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
PL0 N3 n/a C7 START
PL0 HN3 N3 . .
PL0 C7 N3 N1 .
PL0 N2 C7 HN21 .
PL0 HN22 N2 . .
PL0 HN21 N2 . .
PL0 N1 C7 C5 .
PL0 HN1 N1 . .
PL0 C5 N1 C6 .
PL0 C4 C5 C3 .
PL0 H4 C4 . .
PL0 C3 C4 H3 .
PL0 H3 C3 . .
PL0 C6 C5 C1 .
PL0 H6 C6 . .
PL0 C1 C6 C2 .
PL0 H1 C1 . .
PL0 C2 C1 H2 .
PL0 H2 C2 . END
PL0 C2 C3 . 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
PL0 C2 C3 double 1.390 0.020
PL0 C2 C1 single 1.390 0.020
PL0 C3 C4 single 1.390 0.020
PL0 C4 C5 double 1.390 0.020
PL0 C6 C5 single 1.390 0.020
PL0 C5 N1 single 1.350 0.020
PL0 C1 C6 double 1.390 0.020
PL0 N1 C7 single 1.330 0.020
PL0 N2 C7 single 1.332 0.020
PL0 C7 N3 double 1.260 0.020
PL0 H2 C2 single 1.083 0.020
PL0 H3 C3 single 1.083 0.020
PL0 H4 C4 single 1.083 0.020
PL0 H6 C6 single 1.083 0.020
PL0 H1 C1 single 1.083 0.020
PL0 HN1 N1 single 1.010 0.020
PL0 HN21 N2 single 1.010 0.020
PL0 HN22 N2 single 1.010 0.020
PL0 HN3 N3 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
PL0 HN3 N3 C7 120.000 3.000
PL0 N3 C7 N2 120.000 3.000
PL0 N3 C7 N1 120.000 3.000
PL0 N2 C7 N1 120.000 3.000
PL0 C7 N2 HN22 120.000 3.000
PL0 C7 N2 HN21 120.000 3.000
PL0 HN22 N2 HN21 120.000 3.000
PL0 C7 N1 HN1 120.000 3.000
PL0 C7 N1 C5 120.000 3.000
PL0 HN1 N1 C5 120.000 3.000
PL0 N1 C5 C4 120.000 3.000
PL0 N1 C5 C6 120.000 3.000
PL0 C4 C5 C6 120.000 3.000
PL0 C5 C4 H4 120.000 3.000
PL0 C5 C4 C3 120.000 3.000
PL0 H4 C4 C3 120.000 3.000
PL0 C4 C3 H3 120.000 3.000
PL0 C4 C3 C2 120.000 3.000
PL0 H3 C3 C2 120.000 3.000
PL0 C5 C6 H6 120.000 3.000
PL0 C5 C6 C1 120.000 3.000
PL0 H6 C6 C1 120.000 3.000
PL0 C6 C1 H1 120.000 3.000
PL0 C6 C1 C2 120.000 3.000
PL0 H1 C1 C2 120.000 3.000
PL0 C1 C2 H2 120.000 3.000
PL0 C1 C2 C3 120.000 3.000
PL0 H2 C2 C3 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
PL0 CONST_1 HN3 N3 C7 N1 0.000 0.000 0
PL0 CONST_2 N3 C7 N2 HN21 180.000 0.000 0
PL0 CONST_3 N3 C7 N1 C5 0.000 0.000 0
PL0 var_1 C7 N1 C5 C6 30.439 20.000 1
PL0 CONST_4 N1 C5 C4 C3 180.000 0.000 0
PL0 CONST_5 C5 C4 C3 C2 0.000 0.000 0
PL0 CONST_6 N1 C5 C6 C1 180.000 0.000 0
PL0 CONST_7 C5 C6 C1 C2 0.000 0.000 0
PL0 CONST_8 C6 C1 C2 C3 0.000 0.000 0
PL0 CONST_9 C1 C2 C3 C4 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
PL0 plan-1 C2 0.020
PL0 plan-1 C3 0.020
PL0 plan-1 C1 0.020
PL0 plan-1 H2 0.020
PL0 plan-1 C4 0.020
PL0 plan-1 C5 0.020
PL0 plan-1 C6 0.020
PL0 plan-1 H3 0.020
PL0 plan-1 H4 0.020
PL0 plan-1 N1 0.020
PL0 plan-1 H6 0.020
PL0 plan-1 H1 0.020
PL0 plan-1 HN1 0.020
PL0 plan-2 C7 0.020
PL0 plan-2 N1 0.020
PL0 plan-2 N2 0.020
PL0 plan-2 N3 0.020
PL0 plan-2 HN3 0.020
PL0 plan-2 HN1 0.020
PL0 plan-2 HN22 0.020
PL0 plan-2 HN21 0.020
PL0 plan-3 N1 0.020
PL0 plan-3 C5 0.020
PL0 plan-3 C7 0.020
PL0 plan-3 HN1 0.020
PL0 plan-4 N2 0.020
PL0 plan-4 C7 0.020
PL0 plan-4 HN21 0.020
PL0 plan-4 HN22 0.020
# ------------------------------------------------------
|
