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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
PMP PMP '4'-DEOXY-4'-AMINOPYRIDOXAL-5'-PHOSPH' non-polymer 27 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PMP
#
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
PMP O3P O OP -0.666 0.000 0.000 0.000
PMP P P P 0.000 -0.450 0.981 1.060
PMP O1P O OP -0.666 -0.670 2.339 0.431
PMP O2P O OP -0.666 0.613 1.089 2.131
PMP O4P O O2 0.000 -1.825 0.467 1.720
PMP C5A C CH2 0.000 -2.785 0.385 0.665
PMP H5A1 H H 0.000 -2.431 -0.315 -0.095
PMP H5A2 H H 0.000 -2.915 1.372 0.216
PMP C5 C CR6 0.000 -4.101 -0.095 1.218
PMP C6 C CR16 0.000 -4.232 -0.379 2.564
PMP H6 H H 0.000 -3.380 -0.256 3.222
PMP N1 N NRD6 0.000 -5.379 -0.798 3.058
PMP C4 C CR6 0.000 -5.195 -0.255 0.384
PMP C4A C CH2 0.000 -5.093 0.045 -1.089
PMP H4A1 H H 0.000 -4.353 0.831 -1.248
PMP H4A2 H H 0.000 -6.064 0.380 -1.459
PMP N4A N NH2 0.000 -4.684 -1.168 -1.809
PMP HNA2 H H 0.000 -4.519 -2.031 -1.305
PMP HNA1 H H 0.000 -4.564 -1.149 -2.815
PMP C3 C CR6 0.000 -6.389 -0.706 0.939
PMP O3 O OH1 0.000 -7.489 -0.878 0.159
PMP HO3 H H 0.000 -7.499 -1.781 -0.187
PMP C2 C CR6 0.000 -6.444 -0.964 2.299
PMP C2A C CH3 0.000 -7.732 -1.448 2.915
PMP H2A3 H H 0.000 -8.281 -2.001 2.198
PMP H2A2 H H 0.000 -7.515 -2.066 3.747
PMP H2A1 H H 0.000 -8.305 -0.616 3.234
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
PMP O3P n/a P START
PMP P O3P O4P .
PMP O1P P . .
PMP O2P P . .
PMP O4P P C5A .
PMP C5A O4P C5 .
PMP H5A1 C5A . .
PMP H5A2 C5A . .
PMP C5 C5A C4 .
PMP C6 C5 N1 .
PMP H6 C6 . .
PMP N1 C6 . .
PMP C4 C5 C3 .
PMP C4A C4 N4A .
PMP H4A1 C4A . .
PMP H4A2 C4A . .
PMP N4A C4A HNA1 .
PMP HNA2 N4A . .
PMP HNA1 N4A . .
PMP C3 C4 C2 .
PMP O3 C3 HO3 .
PMP HO3 O3 . .
PMP C2 C3 C2A .
PMP C2A C2 H2A1 .
PMP H2A3 C2A . .
PMP H2A2 C2A . .
PMP H2A1 C2A . END
PMP N1 C2 . 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
PMP N1 C2 double 1.350 0.020
PMP N1 C6 single 1.337 0.020
PMP C2A C2 single 1.506 0.020
PMP C2 C3 single 1.487 0.020
PMP H2A1 C2A single 1.059 0.020
PMP H2A2 C2A single 1.059 0.020
PMP H2A3 C2A single 1.059 0.020
PMP O3 C3 single 1.362 0.020
PMP C3 C4 double 1.487 0.020
PMP HO3 O3 single 0.967 0.020
PMP C4A C4 single 1.511 0.020
PMP C4 C5 single 1.487 0.020
PMP N4A C4A single 1.450 0.020
PMP H4A1 C4A single 1.092 0.020
PMP H4A2 C4A single 1.092 0.020
PMP HNA1 N4A single 1.010 0.020
PMP HNA2 N4A single 1.010 0.020
PMP C6 C5 double 1.390 0.020
PMP C5 C5A single 1.511 0.020
PMP H6 C6 single 1.083 0.020
PMP C5A O4P single 1.426 0.020
PMP H5A1 C5A single 1.092 0.020
PMP H5A2 C5A single 1.092 0.020
PMP O4P P single 1.610 0.020
PMP O1P P deloc 1.510 0.020
PMP O2P P deloc 1.510 0.020
PMP P O3P deloc 1.510 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
PMP O3P P O1P 119.900 3.000
PMP O3P P O2P 119.900 3.000
PMP O3P P O4P 108.200 3.000
PMP O1P P O2P 119.900 3.000
PMP O1P P O4P 108.200 3.000
PMP O2P P O4P 108.200 3.000
PMP P O4P C5A 120.500 3.000
PMP O4P C5A H5A1 109.470 3.000
PMP O4P C5A H5A2 109.470 3.000
PMP O4P C5A C5 109.470 3.000
PMP H5A1 C5A H5A2 107.900 3.000
PMP H5A1 C5A C5 109.470 3.000
PMP H5A2 C5A C5 109.470 3.000
PMP C5A C5 C6 120.000 3.000
PMP C5A C5 C4 120.000 3.000
PMP C6 C5 C4 120.000 3.000
PMP C5 C6 H6 120.000 3.000
PMP C5 C6 N1 120.000 3.000
PMP H6 C6 N1 120.000 3.000
PMP C6 N1 C2 120.000 3.000
PMP C5 C4 C4A 120.000 3.000
PMP C5 C4 C3 120.000 3.000
PMP C4A C4 C3 120.000 3.000
PMP C4 C4A H4A1 109.470 3.000
PMP C4 C4A H4A2 109.470 3.000
PMP C4 C4A N4A 109.500 3.000
PMP H4A1 C4A H4A2 107.900 3.000
PMP H4A1 C4A N4A 109.470 3.000
PMP H4A2 C4A N4A 109.470 3.000
PMP C4A N4A HNA2 120.000 3.000
PMP C4A N4A HNA1 120.000 3.000
PMP HNA2 N4A HNA1 120.000 3.000
PMP C4 C3 O3 120.000 3.000
PMP C4 C3 C2 120.000 3.000
PMP O3 C3 C2 120.000 3.000
PMP C3 O3 HO3 109.470 3.000
PMP C3 C2 C2A 120.000 3.000
PMP C3 C2 N1 120.000 3.000
PMP C2A C2 N1 120.000 3.000
PMP C2 C2A H2A3 109.470 3.000
PMP C2 C2A H2A2 109.470 3.000
PMP C2 C2A H2A1 109.470 3.000
PMP H2A3 C2A H2A2 109.470 3.000
PMP H2A3 C2A H2A1 109.470 3.000
PMP H2A2 C2A H2A1 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
PMP var_1 O3P P O4P C5A -59.948 20.000 1
PMP var_2 P O4P C5A C5 179.936 20.000 1
PMP var_3 O4P C5A C5 C4 179.967 20.000 2
PMP CONST_1 C5A C5 C6 N1 180.000 0.000 0
PMP CONST_2 C5 C6 N1 C2 0.000 0.000 0
PMP CONST_3 C6 N1 C2 C3 0.000 0.000 0
PMP CONST_4 C5A C5 C4 C3 180.000 0.000 0
PMP var_4 C5 C4 C4A N4A 89.984 20.000 2
PMP var_5 C4 C4A N4A HNA1 -179.961 20.000 1
PMP CONST_5 C5 C4 C3 C2 0.000 0.000 0
PMP var_6 C4 C3 O3 HO3 90.043 20.000 1
PMP CONST_6 C4 C3 C2 C2A 180.000 0.000 0
PMP var_7 C3 C2 C2A H2A1 -90.380 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
PMP plan-1 N1 0.020
PMP plan-1 C2 0.020
PMP plan-1 C6 0.020
PMP plan-1 C3 0.020
PMP plan-1 C4 0.020
PMP plan-1 C5 0.020
PMP plan-1 C2A 0.020
PMP plan-1 O3 0.020
PMP plan-1 C4A 0.020
PMP plan-1 C5A 0.020
PMP plan-1 H6 0.020
PMP plan-2 N4A 0.020
PMP plan-2 C4A 0.020
PMP plan-2 HNA1 0.020
PMP plan-2 HNA2 0.020
# ------------------------------------------------------
|
