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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
PXM PXM '4-(AMINOMETHYL)-5-(HYDROXYMETHYL)-2-' non-polymer 24 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PXM
#
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
PXM O5 O OH1 0.000 0.000 0.000 0.000
PXM HO5 H H 0.000 0.665 0.051 -0.699
PXM C5A C CH2 0.000 -1.300 0.179 -0.566
PXM H5A1 H H 0.000 -1.484 -0.603 -1.306
PXM H5A2 H H 0.000 -1.353 1.157 -1.050
PXM C5 C CR6 0.000 -2.338 0.099 0.522
PXM C6 C CR16 0.000 -1.961 -0.119 1.834
PXM H6 H H 0.000 -0.911 -0.233 2.076
PXM N1 N NRD6 0.000 -2.861 -0.192 2.794
PXM C4 C CR6 0.000 -3.682 0.243 0.221
PXM C4A C CH2 0.000 -4.134 0.483 -1.197
PXM H4A1 H H 0.000 -3.356 1.027 -1.738
PXM H4A2 H H 0.000 -5.052 1.073 -1.190
PXM N4 N NH2 0.000 -4.382 -0.805 -1.857
PXM HN42 H H 0.000 -4.244 -1.672 -1.353
PXM HN41 H H 0.000 -4.693 -0.833 -2.820
PXM C3 C CR6 0.000 -4.605 0.155 1.257
PXM O3 O OH1 0.000 -5.934 0.291 1.009
PXM HO3 H H 0.000 -6.315 -0.577 0.815
PXM C2 C CR6 0.000 -4.150 -0.060 2.548
PXM C2A C CH3 0.000 -5.138 -0.151 3.682
PXM H2A3 H H 0.000 -6.057 -0.535 3.320
PXM H2A2 H H 0.000 -4.757 -0.796 4.431
PXM H2A1 H H 0.000 -5.296 0.812 4.092
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
PXM O5 n/a C5A START
PXM HO5 O5 . .
PXM C5A O5 C5 .
PXM H5A1 C5A . .
PXM H5A2 C5A . .
PXM C5 C5A C4 .
PXM C6 C5 N1 .
PXM H6 C6 . .
PXM N1 C6 . .
PXM C4 C5 C3 .
PXM C4A C4 N4 .
PXM H4A1 C4A . .
PXM H4A2 C4A . .
PXM N4 C4A HN41 .
PXM HN42 N4 . .
PXM HN41 N4 . .
PXM C3 C4 C2 .
PXM O3 C3 HO3 .
PXM HO3 O3 . .
PXM C2 C3 C2A .
PXM C2A C2 H2A1 .
PXM H2A3 C2A . .
PXM H2A2 C2A . .
PXM H2A1 C2A . END
PXM 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
PXM N1 C2 double 1.350 0.020
PXM N1 C6 single 1.337 0.020
PXM C2A C2 single 1.506 0.020
PXM C2 C3 single 1.487 0.020
PXM H2A1 C2A single 1.059 0.020
PXM H2A2 C2A single 1.059 0.020
PXM H2A3 C2A single 1.059 0.020
PXM O3 C3 single 1.362 0.020
PXM C3 C4 double 1.487 0.020
PXM HO3 O3 single 0.967 0.020
PXM C4 C5 single 1.487 0.020
PXM C4A C4 single 1.511 0.020
PXM C5 C5A single 1.511 0.020
PXM C6 C5 double 1.390 0.020
PXM C5A O5 single 1.432 0.020
PXM H5A1 C5A single 1.092 0.020
PXM H5A2 C5A single 1.092 0.020
PXM HO5 O5 single 0.967 0.020
PXM H6 C6 single 1.083 0.020
PXM N4 C4A single 1.450 0.020
PXM H4A1 C4A single 1.092 0.020
PXM H4A2 C4A single 1.092 0.020
PXM HN41 N4 single 1.010 0.020
PXM HN42 N4 single 1.010 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
PXM HO5 O5 C5A 109.470 3.000
PXM O5 C5A H5A1 109.470 3.000
PXM O5 C5A H5A2 109.470 3.000
PXM O5 C5A C5 109.500 3.000
PXM H5A1 C5A H5A2 107.900 3.000
PXM H5A1 C5A C5 109.470 3.000
PXM H5A2 C5A C5 109.470 3.000
PXM C5A C5 C6 120.000 3.000
PXM C5A C5 C4 120.000 3.000
PXM C6 C5 C4 120.000 3.000
PXM C5 C6 H6 120.000 3.000
PXM C5 C6 N1 120.000 3.000
PXM H6 C6 N1 120.000 3.000
PXM C6 N1 C2 120.000 3.000
PXM C5 C4 C4A 120.000 3.000
PXM C5 C4 C3 120.000 3.000
PXM C4A C4 C3 120.000 3.000
PXM C4 C4A H4A1 109.470 3.000
PXM C4 C4A H4A2 109.470 3.000
PXM C4 C4A N4 109.500 3.000
PXM H4A1 C4A H4A2 107.900 3.000
PXM H4A1 C4A N4 109.470 3.000
PXM H4A2 C4A N4 109.470 3.000
PXM C4A N4 HN42 120.000 3.000
PXM C4A N4 HN41 120.000 3.000
PXM HN42 N4 HN41 120.000 3.000
PXM C4 C3 O3 120.000 3.000
PXM C4 C3 C2 120.000 3.000
PXM O3 C3 C2 120.000 3.000
PXM C3 O3 HO3 109.470 3.000
PXM C3 C2 C2A 120.000 3.000
PXM C3 C2 N1 120.000 3.000
PXM C2A C2 N1 120.000 3.000
PXM C2 C2A H2A3 109.470 3.000
PXM C2 C2A H2A2 109.470 3.000
PXM C2 C2A H2A1 109.470 3.000
PXM H2A3 C2A H2A2 109.470 3.000
PXM H2A3 C2A H2A1 109.470 3.000
PXM 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
PXM var_1 HO5 O5 C5A C5 179.971 20.000 1
PXM var_2 O5 C5A C5 C4 179.999 20.000 2
PXM CONST_1 C5A C5 C6 N1 180.000 0.000 0
PXM CONST_2 C5 C6 N1 C2 0.000 0.000 0
PXM CONST_3 C6 N1 C2 C3 0.000 0.000 0
PXM CONST_4 C5A C5 C4 C3 180.000 0.000 0
PXM var_3 C5 C4 C4A N4 89.979 20.000 2
PXM var_4 C4 C4A N4 HN41 -179.954 20.000 1
PXM CONST_5 C5 C4 C3 C2 0.000 0.000 0
PXM var_5 C4 C3 O3 HO3 90.015 20.000 1
PXM CONST_6 C4 C3 C2 C2A 180.000 0.000 0
PXM var_6 C3 C2 C2A H2A1 -90.346 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
PXM plan-1 N1 0.020
PXM plan-1 C2 0.020
PXM plan-1 C6 0.020
PXM plan-1 C3 0.020
PXM plan-1 C4 0.020
PXM plan-1 C5 0.020
PXM plan-1 C2A 0.020
PXM plan-1 O3 0.020
PXM plan-1 C4A 0.020
PXM plan-1 C5A 0.020
PXM plan-1 H6 0.020
PXM plan-2 N4 0.020
PXM plan-2 C4A 0.020
PXM plan-2 HN41 0.020
PXM plan-2 HN42 0.020
# ------------------------------------------------------
|
