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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
PMH PMH '"(5-HYDROXY-4-{[(3-HYDROXYISOXAZOL-4' non-polymer 34 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PMH
#
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
PMH O3P O OP -0.666 0.000 0.000 0.000
PMH P P P 0.000 -0.017 -0.875 -1.234
PMH O1P O OP -0.666 -0.305 -2.305 -0.833
PMH O2P O OP -0.666 1.329 -0.806 -1.922
PMH O4P O O2 0.000 -1.162 -0.361 -2.242
PMH C5A C CH2 0.000 -2.402 -0.449 -1.539
PMH H5A1 H H 0.000 -2.359 0.178 -0.646
PMH H5A2 H H 0.000 -2.580 -1.486 -1.246
PMH C5 C CR6 0.000 -3.522 0.021 -2.431
PMH C6 C CR16 0.000 -3.255 0.449 -3.718
PMH H6 H H 0.000 -2.235 0.445 -4.082
PMH N1 N NRD6 0.000 -4.226 0.863 -4.508
PMH C4 C CR6 0.000 -4.827 0.028 -1.972
PMH C3 C CR6 0.000 -5.827 0.477 -2.831
PMH O3 O OH1 0.000 -7.123 0.502 -2.424
PMH HO3 H H 0.000 -7.316 1.358 -2.018
PMH C2 C CR6 0.000 -5.483 0.886 -4.110
PMH C2A C CH3 0.000 -6.555 1.368 -5.052
PMH H2A3 H H 0.000 -6.930 0.549 -5.610
PMH H2A2 H H 0.000 -7.343 1.806 -4.497
PMH H2A1 H H 0.000 -6.147 2.087 -5.713
PMH C4A C CH2 0.000 -5.158 -0.432 -0.576
PMH H4A1 H H 0.000 -4.439 -1.192 -0.264
PMH H4A2 H H 0.000 -6.164 -0.857 -0.562
PMH N N NH1 0.000 -5.095 0.707 0.341
PMH HN H H 0.000 -4.856 1.624 -0.009
PMH CA C CR5 0.000 -5.366 0.525 1.710
PMH CB C CR15 0.000 -5.699 -0.622 2.350
PMH HB H H 0.000 -5.813 -1.603 1.905
PMH OG O O2 0.000 -5.861 -0.304 3.647
PMH ND N NRD5 0.000 -5.667 0.872 3.846
PMH C C CR5 0.000 -5.348 1.501 2.746
PMH O O OH1 0.000 -5.067 2.822 2.616
PMH HO H H 0.000 -4.166 3.096 2.718
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
PMH O3P n/a P START
PMH P O3P O4P .
PMH O1P P . .
PMH O2P P . .
PMH O4P P C5A .
PMH C5A O4P C5 .
PMH H5A1 C5A . .
PMH H5A2 C5A . .
PMH C5 C5A C4 .
PMH C6 C5 N1 .
PMH H6 C6 . .
PMH N1 C6 . .
PMH C4 C5 C4A .
PMH C3 C4 C2 .
PMH O3 C3 HO3 .
PMH HO3 O3 . .
PMH C2 C3 C2A .
PMH C2A C2 H2A1 .
PMH H2A3 C2A . .
PMH H2A2 C2A . .
PMH H2A1 C2A . .
PMH C4A C4 N .
PMH H4A1 C4A . .
PMH H4A2 C4A . .
PMH N C4A CA .
PMH HN N . .
PMH CA N CB .
PMH CB CA OG .
PMH HB CB . .
PMH OG CB ND .
PMH ND OG C .
PMH C ND O .
PMH O C HO .
PMH HO O . END
PMH N1 C2 . ADD
PMH CA C . 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
PMH N1 C2 double 1.350 0.020
PMH N1 C6 single 1.337 0.020
PMH C2A C2 single 1.506 0.020
PMH C2 C3 single 1.487 0.020
PMH H2A1 C2A single 1.059 0.020
PMH H2A2 C2A single 1.059 0.020
PMH H2A3 C2A single 1.059 0.020
PMH O3 C3 single 1.362 0.020
PMH C3 C4 double 1.487 0.020
PMH HO3 O3 single 0.967 0.020
PMH C4A C4 single 1.511 0.020
PMH C4 C5 single 1.487 0.020
PMH N C4A single 1.450 0.020
PMH H4A1 C4A single 1.092 0.020
PMH H4A2 C4A single 1.092 0.020
PMH C6 C5 double 1.390 0.020
PMH C5 C5A single 1.511 0.020
PMH H6 C6 single 1.083 0.020
PMH C5A O4P single 1.426 0.020
PMH H5A1 C5A single 1.092 0.020
PMH H5A2 C5A single 1.092 0.020
PMH O4P P single 1.610 0.020
PMH O1P P deloc 1.510 0.020
PMH O2P P deloc 1.510 0.020
PMH P O3P deloc 1.510 0.020
PMH CA N single 1.350 0.020
PMH HN N single 1.010 0.020
PMH CA C single 1.490 0.020
PMH CB CA double 1.387 0.020
PMH O C single 1.480 0.020
PMH C ND double 1.350 0.020
PMH HO O single 0.967 0.020
PMH ND OG single 1.337 0.020
PMH OG CB single 1.380 0.020
PMH HB CB single 1.083 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
PMH O3P P O1P 119.900 3.000
PMH O3P P O2P 119.900 3.000
PMH O3P P O4P 108.200 3.000
PMH O1P P O2P 119.900 3.000
PMH O1P P O4P 108.200 3.000
PMH O2P P O4P 108.200 3.000
PMH P O4P C5A 120.500 3.000
PMH O4P C5A H5A1 109.470 3.000
PMH O4P C5A H5A2 109.470 3.000
PMH O4P C5A C5 109.470 3.000
PMH H5A1 C5A H5A2 107.900 3.000
PMH H5A1 C5A C5 109.470 3.000
PMH H5A2 C5A C5 109.470 3.000
PMH C5A C5 C6 120.000 3.000
PMH C5A C5 C4 120.000 3.000
PMH C6 C5 C4 120.000 3.000
PMH C5 C6 H6 120.000 3.000
PMH C5 C6 N1 120.000 3.000
PMH H6 C6 N1 120.000 3.000
PMH C6 N1 C2 120.000 3.000
PMH C5 C4 C3 120.000 3.000
PMH C5 C4 C4A 120.000 3.000
PMH C3 C4 C4A 120.000 3.000
PMH C4 C3 O3 120.000 3.000
PMH C4 C3 C2 120.000 3.000
PMH O3 C3 C2 120.000 3.000
PMH C3 O3 HO3 109.470 3.000
PMH C3 C2 C2A 120.000 3.000
PMH C3 C2 N1 120.000 3.000
PMH C2A C2 N1 120.000 3.000
PMH C2 C2A H2A3 109.470 3.000
PMH C2 C2A H2A2 109.470 3.000
PMH C2 C2A H2A1 109.470 3.000
PMH H2A3 C2A H2A2 109.470 3.000
PMH H2A3 C2A H2A1 109.470 3.000
PMH H2A2 C2A H2A1 109.470 3.000
PMH C4 C4A H4A1 109.470 3.000
PMH C4 C4A H4A2 109.470 3.000
PMH C4 C4A N 109.500 3.000
PMH H4A1 C4A H4A2 107.900 3.000
PMH H4A1 C4A N 109.470 3.000
PMH H4A2 C4A N 109.470 3.000
PMH C4A N HN 118.500 3.000
PMH C4A N CA 120.000 3.000
PMH HN N CA 120.000 3.000
PMH N CA CB 126.000 3.000
PMH N CA C 108.000 3.000
PMH CB CA C 108.000 3.000
PMH CA CB HB 126.000 3.000
PMH CA CB OG 108.000 3.000
PMH HB CB OG 126.000 3.000
PMH CB OG ND 120.000 3.000
PMH OG ND C 108.000 3.000
PMH ND C O 108.000 3.000
PMH ND C CA 108.000 3.000
PMH O C CA 108.000 3.000
PMH C O HO 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
PMH var_1 O3P P O4P C5A -59.917 20.000 1
PMH var_2 P O4P C5A C5 179.973 20.000 1
PMH var_3 O4P C5A C5 C4 179.973 20.000 2
PMH CONST_1 C5A C5 C6 N1 180.000 0.000 0
PMH CONST_2 C5 C6 N1 C2 0.000 0.000 0
PMH CONST_3 C6 N1 C2 C3 0.000 0.000 0
PMH CONST_4 C5A C5 C4 C4A 0.000 0.000 0
PMH CONST_5 C5 C4 C3 C2 0.000 0.000 0
PMH var_4 C4 C3 O3 HO3 90.037 20.000 1
PMH CONST_6 C4 C3 C2 C2A 180.000 0.000 0
PMH var_5 C3 C2 C2A H2A1 149.664 20.000 1
PMH var_6 C5 C4 C4A N 90.020 20.000 2
PMH var_7 C4 C4A N CA -179.978 20.000 3
PMH var_8 C4A N CA CB -0.006 20.000 1
PMH CONST_7 N CA C ND 180.000 0.000 0
PMH CONST_8 N CA CB OG 180.000 0.000 0
PMH CONST_9 CA CB OG ND 0.000 0.000 0
PMH CONST_10 CB OG ND C 0.000 0.000 0
PMH CONST_11 OG ND C O 180.000 0.000 0
PMH var_9 ND C O HO 89.992 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
PMH plan-1 N1 0.020
PMH plan-1 C2 0.020
PMH plan-1 C6 0.020
PMH plan-1 C3 0.020
PMH plan-1 C4 0.020
PMH plan-1 C5 0.020
PMH plan-1 C2A 0.020
PMH plan-1 O3 0.020
PMH plan-1 C4A 0.020
PMH plan-1 C5A 0.020
PMH plan-1 H6 0.020
PMH plan-2 N 0.020
PMH plan-2 C4A 0.020
PMH plan-2 CA 0.020
PMH plan-2 HN 0.020
PMH plan-3 CA 0.020
PMH plan-3 N 0.020
PMH plan-3 C 0.020
PMH plan-3 CB 0.020
PMH plan-3 ND 0.020
PMH plan-3 OG 0.020
PMH plan-3 O 0.020
PMH plan-3 HB 0.020
PMH plan-3 HN 0.020
# ------------------------------------------------------
|
