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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
PMC PMC '3-(PHOSPHONOMETHYL)PYRIDINE-2-CARBOX' non-polymer 21 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PMC
#
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
PMC OC2 O OC -0.500 0.000 0.000 0.000
PMC C C C 0.000 -1.178 0.294 0.303
PMC OC1 O OC -0.500 -1.450 0.665 1.466
PMC C2 C CR6 0.000 -2.248 0.205 -0.716
PMC N1 N NRD6 0.000 -1.976 -0.295 -1.914
PMC C6 C CR16 0.000 -2.898 -0.393 -2.846
PMC HC6 H H 0.000 -2.639 -0.807 -3.813
PMC C5 C CR16 0.000 -4.197 0.028 -2.610
PMC HC5 H H 0.000 -4.949 -0.057 -3.384
PMC C4 C CR16 0.000 -4.525 0.558 -1.371
PMC HC4 H H 0.000 -5.531 0.899 -1.163
PMC C3 C CR6 0.000 -3.534 0.642 -0.406
PMC CA C CH2 0.000 -3.840 1.211 0.955
PMC HCA1 H H 0.000 -4.695 1.887 0.883
PMC HCA2 H H 0.000 -2.972 1.762 1.323
PMC P1 P P 0.000 -4.232 -0.146 2.107
PMC O1 O O 0.000 -3.074 -1.062 2.203
PMC O2 O OH1 0.000 -5.512 -0.958 1.564
PMC HO2 H H 0.000 -6.357 -0.503 1.442
PMC O3 O OH1 0.000 -4.561 0.460 3.561
PMC HO3 H H 0.000 -4.790 -0.131 4.291
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
PMC OC2 n/a C START
PMC C OC2 C2 .
PMC OC1 C . .
PMC C2 C N1 .
PMC N1 C2 C6 .
PMC C6 N1 C5 .
PMC HC6 C6 . .
PMC C5 C6 C4 .
PMC HC5 C5 . .
PMC C4 C5 C3 .
PMC HC4 C4 . .
PMC C3 C4 CA .
PMC CA C3 P1 .
PMC HCA1 CA . .
PMC HCA2 CA . .
PMC P1 CA O3 .
PMC O1 P1 . .
PMC O2 P1 HO2 .
PMC HO2 O2 . .
PMC O3 P1 HO3 .
PMC HO3 O3 . END
PMC 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
PMC C2 C3 double 1.487 0.020
PMC N1 C2 single 1.350 0.020
PMC C2 C single 1.500 0.020
PMC CA C3 single 1.511 0.020
PMC C3 C4 single 1.390 0.020
PMC P1 CA single 1.812 0.020
PMC HCA1 CA single 1.092 0.020
PMC HCA2 CA single 1.092 0.020
PMC O3 P1 single 1.610 0.020
PMC O2 P1 single 1.610 0.020
PMC O1 P1 double 1.480 0.020
PMC HO3 O3 single 0.967 0.020
PMC HO2 O2 single 0.967 0.020
PMC C4 C5 double 1.390 0.020
PMC HC4 C4 single 1.083 0.020
PMC C5 C6 single 1.390 0.020
PMC HC5 C5 single 1.083 0.020
PMC C6 N1 double 1.337 0.020
PMC HC6 C6 single 1.083 0.020
PMC OC1 C deloc 1.250 0.020
PMC C OC2 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
PMC OC2 C OC1 123.000 3.000
PMC OC2 C C2 120.000 3.000
PMC OC1 C C2 120.000 3.000
PMC C C2 N1 120.000 3.000
PMC C C2 C3 120.000 3.000
PMC N1 C2 C3 120.000 3.000
PMC C2 N1 C6 120.000 3.000
PMC N1 C6 HC6 120.000 3.000
PMC N1 C6 C5 120.000 3.000
PMC HC6 C6 C5 120.000 3.000
PMC C6 C5 HC5 120.000 3.000
PMC C6 C5 C4 120.000 3.000
PMC HC5 C5 C4 120.000 3.000
PMC C5 C4 HC4 120.000 3.000
PMC C5 C4 C3 120.000 3.000
PMC HC4 C4 C3 120.000 3.000
PMC C4 C3 CA 120.000 3.000
PMC C4 C3 C2 120.000 3.000
PMC CA C3 C2 120.000 3.000
PMC C3 CA HCA1 109.470 3.000
PMC C3 CA HCA2 109.470 3.000
PMC C3 CA P1 109.500 3.000
PMC HCA1 CA HCA2 107.900 3.000
PMC HCA1 CA P1 109.500 3.000
PMC HCA2 CA P1 109.500 3.000
PMC CA P1 O1 109.500 3.000
PMC CA P1 O2 109.500 3.000
PMC CA P1 O3 109.500 3.000
PMC O1 P1 O2 109.500 3.000
PMC O1 P1 O3 109.500 3.000
PMC O2 P1 O3 109.500 3.000
PMC P1 O2 HO2 120.000 3.000
PMC P1 O3 HO3 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
PMC var_1 OC2 C C2 N1 5.733 20.000 1
PMC CONST_1 C C2 C3 C4 180.000 0.000 0
PMC CONST_2 C C2 N1 C6 180.000 0.000 0
PMC CONST_3 C2 N1 C6 C5 0.000 0.000 0
PMC CONST_4 N1 C6 C5 C4 0.000 0.000 0
PMC CONST_5 C6 C5 C4 C3 0.000 0.000 0
PMC CONST_6 C5 C4 C3 CA 180.000 0.000 0
PMC var_2 C4 C3 CA P1 95.102 20.000 2
PMC var_3 C3 CA P1 O3 -179.950 20.000 1
PMC var_4 CA P1 O2 HO2 -59.955 20.000 1
PMC var_5 CA P1 O3 HO3 179.999 20.000 1
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
PMC plan-1 C2 0.020
PMC plan-1 C3 0.020
PMC plan-1 N1 0.020
PMC plan-1 C 0.020
PMC plan-1 C4 0.020
PMC plan-1 C5 0.020
PMC plan-1 C6 0.020
PMC plan-1 CA 0.020
PMC plan-1 HC4 0.020
PMC plan-1 HC5 0.020
PMC plan-1 HC6 0.020
PMC plan-2 C 0.020
PMC plan-2 C2 0.020
PMC plan-2 OC1 0.020
PMC plan-2 OC2 0.020
# ------------------------------------------------------
|
