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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
PXP PXP 'PYRIDOXINE-5'-PHOSPHATE ' non-polymer 26 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PXP
#
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
PXP O3P O OP -0.666 0.000 0.000 0.000
PXP P P P 0.000 -0.447 0.984 1.059
PXP O1P O OP -0.666 -0.670 2.340 0.426
PXP O2P O OP -0.666 0.619 1.096 2.126
PXP O4P O O2 0.000 -1.821 0.470 1.724
PXP C5A C CH2 0.000 -2.783 0.386 0.672
PXP H5A1 H H 0.000 -2.431 -0.316 -0.086
PXP H5A2 H H 0.000 -2.915 1.371 0.221
PXP C5 C CR6 0.000 -4.097 -0.092 1.230
PXP C6 C CR16 0.000 -4.224 -0.373 2.578
PXP H6 H H 0.000 -3.370 -0.248 3.232
PXP N1 N NRD6 0.000 -5.370 -0.792 3.078
PXP C4 C CR6 0.000 -5.194 -0.256 0.401
PXP C4A C CH2 0.000 -5.097 0.040 -1.074
PXP H4A1 H H 0.000 -4.358 0.827 -1.239
PXP H4A2 H H 0.000 -6.070 0.372 -1.442
PXP O4A O OH1 0.000 -4.700 -1.142 -1.771
PXP HOA4 H H 0.000 -4.638 -0.951 -2.717
PXP C3 C CR6 0.000 -6.386 -0.705 0.961
PXP O3 O OH1 0.000 -7.488 -0.881 0.185
PXP HO3 H H 0.000 -7.499 -1.785 -0.159
PXP C2 C CR6 0.000 -6.436 -0.960 2.322
PXP C2A C CH3 0.000 -7.722 -1.442 2.943
PXP H2A3 H H 0.000 -8.273 -1.997 2.229
PXP H2A2 H H 0.000 -7.503 -2.058 3.776
PXP H2A1 H H 0.000 -8.294 -0.609 3.261
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
PXP O3P n/a P START
PXP P O3P O4P .
PXP O1P P . .
PXP O2P P . .
PXP O4P P C5A .
PXP C5A O4P C5 .
PXP H5A1 C5A . .
PXP H5A2 C5A . .
PXP C5 C5A C4 .
PXP C6 C5 N1 .
PXP H6 C6 . .
PXP N1 C6 . .
PXP C4 C5 C3 .
PXP C4A C4 O4A .
PXP H4A1 C4A . .
PXP H4A2 C4A . .
PXP O4A C4A HOA4 .
PXP HOA4 O4A . .
PXP C3 C4 C2 .
PXP O3 C3 HO3 .
PXP HO3 O3 . .
PXP C2 C3 C2A .
PXP C2A C2 H2A1 .
PXP H2A3 C2A . .
PXP H2A2 C2A . .
PXP H2A1 C2A . END
PXP 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
PXP N1 C2 double 1.350 0.020
PXP N1 C6 single 1.337 0.020
PXP C2A C2 single 1.506 0.020
PXP C2 C3 single 1.487 0.020
PXP H2A1 C2A single 1.059 0.020
PXP H2A2 C2A single 1.059 0.020
PXP H2A3 C2A single 1.059 0.020
PXP O3 C3 single 1.362 0.020
PXP C3 C4 double 1.487 0.020
PXP HO3 O3 single 0.967 0.020
PXP C4A C4 single 1.511 0.020
PXP C4 C5 single 1.487 0.020
PXP O4A C4A single 1.432 0.020
PXP H4A1 C4A single 1.092 0.020
PXP H4A2 C4A single 1.092 0.020
PXP HOA4 O4A single 0.967 0.020
PXP C6 C5 double 1.390 0.020
PXP C5 C5A single 1.511 0.020
PXP H6 C6 single 1.083 0.020
PXP C5A O4P single 1.426 0.020
PXP H5A1 C5A single 1.092 0.020
PXP H5A2 C5A single 1.092 0.020
PXP O4P P single 1.610 0.020
PXP O1P P deloc 1.510 0.020
PXP O2P P deloc 1.510 0.020
PXP 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
PXP O3P P O1P 119.900 3.000
PXP O3P P O2P 119.900 3.000
PXP O3P P O4P 108.200 3.000
PXP O1P P O2P 119.900 3.000
PXP O1P P O4P 108.200 3.000
PXP O2P P O4P 108.200 3.000
PXP P O4P C5A 120.500 3.000
PXP O4P C5A H5A1 109.470 3.000
PXP O4P C5A H5A2 109.470 3.000
PXP O4P C5A C5 109.470 3.000
PXP H5A1 C5A H5A2 107.900 3.000
PXP H5A1 C5A C5 109.470 3.000
PXP H5A2 C5A C5 109.470 3.000
PXP C5A C5 C6 120.000 3.000
PXP C5A C5 C4 120.000 3.000
PXP C6 C5 C4 120.000 3.000
PXP C5 C6 H6 120.000 3.000
PXP C5 C6 N1 120.000 3.000
PXP H6 C6 N1 120.000 3.000
PXP C6 N1 C2 120.000 3.000
PXP C5 C4 C4A 120.000 3.000
PXP C5 C4 C3 120.000 3.000
PXP C4A C4 C3 120.000 3.000
PXP C4 C4A H4A1 109.470 3.000
PXP C4 C4A H4A2 109.470 3.000
PXP C4 C4A O4A 109.500 3.000
PXP H4A1 C4A H4A2 107.900 3.000
PXP H4A1 C4A O4A 109.470 3.000
PXP H4A2 C4A O4A 109.470 3.000
PXP C4A O4A HOA4 109.470 3.000
PXP C4 C3 O3 120.000 3.000
PXP C4 C3 C2 120.000 3.000
PXP O3 C3 C2 120.000 3.000
PXP C3 O3 HO3 109.470 3.000
PXP C3 C2 C2A 120.000 3.000
PXP C3 C2 N1 120.000 3.000
PXP C2A C2 N1 120.000 3.000
PXP C2 C2A H2A3 109.470 3.000
PXP C2 C2A H2A2 109.470 3.000
PXP C2 C2A H2A1 109.470 3.000
PXP H2A3 C2A H2A2 109.470 3.000
PXP H2A3 C2A H2A1 109.470 3.000
PXP 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
PXP var_1 O3P P O4P C5A -59.994 20.000 1
PXP var_2 P O4P C5A C5 179.977 20.000 1
PXP var_3 O4P C5A C5 C4 -179.966 20.000 2
PXP CONST_1 C5A C5 C6 N1 180.000 0.000 0
PXP CONST_2 C5 C6 N1 C2 0.000 0.000 0
PXP CONST_3 C6 N1 C2 C3 0.000 0.000 0
PXP CONST_4 C5A C5 C4 C3 180.000 0.000 0
PXP var_4 C5 C4 C4A O4A 89.983 20.000 2
PXP var_5 C4 C4A O4A HOA4 -179.994 20.000 1
PXP CONST_5 C5 C4 C3 C2 0.000 0.000 0
PXP var_6 C4 C3 O3 HO3 89.989 20.000 1
PXP CONST_6 C4 C3 C2 C2A 180.000 0.000 0
PXP var_7 C3 C2 C2A H2A1 -90.368 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
PXP plan-1 N1 0.020
PXP plan-1 C2 0.020
PXP plan-1 C6 0.020
PXP plan-1 C3 0.020
PXP plan-1 C4 0.020
PXP plan-1 C5 0.020
PXP plan-1 C2A 0.020
PXP plan-1 O3 0.020
PXP plan-1 C4A 0.020
PXP plan-1 C5A 0.020
PXP plan-1 H6 0.020
# ------------------------------------------------------
|
