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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
PGU PGU '"N-({3-hydroxy-2-methyl-5-[(phosphon' non-polymer 40 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PGU
#
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
PGU OXT O OC -0.500 0.000 0.000 0.000
PGU C C C 0.000 -1.135 0.321 -0.416
PGU O O OC -0.500 -1.425 0.343 -1.633
PGU CA C CH1 0.000 -2.310 0.726 0.455
PGU HA H H 0.000 -3.235 0.451 -0.070
PGU CB C CH2 0.000 -2.342 2.242 0.716
PGU HB1 H H 0.000 -2.473 2.713 -0.261
PGU HB2 H H 0.000 -1.359 2.500 1.114
PGU CG C CH2 0.000 -3.429 2.740 1.674
PGU HG1 H H 0.000 -3.259 3.808 1.828
PGU HG2 H H 0.000 -3.292 2.211 2.619
PGU CD C C 0.000 -4.834 2.521 1.172
PGU OE2 O OC -0.500 -5.136 2.426 -0.039
PGU OE1 O OC -0.500 -5.669 2.432 2.098
PGU N N NH1 0.000 -2.245 -0.046 1.694
PGU HN H H 0.000 -2.155 0.356 2.616
PGU C4A C CH2 0.000 -2.326 -1.471 1.417
PGU H4A1 H H 0.000 -1.492 -1.740 0.766
PGU H4A2 H H 0.000 -3.268 -1.665 0.900
PGU C4 C CR6 0.000 -2.266 -2.291 2.674
PGU C3 C CR6 0.000 -1.038 -2.717 3.160
PGU O3 O OH1 0.000 0.119 -2.408 2.519
PGU HO3 H H 0.000 0.862 -2.507 3.130
PGU C2 C CR6 0.000 -1.033 -3.472 4.322
PGU C2A C CH3 0.000 0.259 -3.959 4.893
PGU H2A3 H H 0.000 0.078 -4.813 5.491
PGU H2A2 H H 0.000 0.917 -4.211 4.104
PGU H2A1 H H 0.000 0.690 -3.195 5.485
PGU C5 C CR6 0.000 -3.434 -2.620 3.346
PGU C6 C CR16 0.000 -3.322 -3.379 4.499
PGU H6 H H 0.000 -4.231 -3.639 5.026
PGU N1 N NRD6 0.000 -2.146 -3.814 5.007
PGU C5A C CH2 0.000 -4.776 -2.187 2.865
PGU H5A1 H H 0.000 -4.683 -1.236 2.337
PGU H5A2 H H 0.000 -5.445 -2.063 3.719
PGU O4P O O2 0.000 -5.305 -3.172 1.984
PGU P P P 0.000 -6.762 -2.915 1.335
PGU O1P O OP -0.666 -7.255 -4.007 0.411
PGU O2P O OP -0.666 -6.641 -1.543 0.709
PGU O3P O OP -0.666 -7.630 -2.667 2.550
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
PGU OXT n/a C START
PGU C OXT CA .
PGU O C . .
PGU CA C N .
PGU HA CA . .
PGU CB CA CG .
PGU HB1 CB . .
PGU HB2 CB . .
PGU CG CB CD .
PGU HG1 CG . .
PGU HG2 CG . .
PGU CD CG OE1 .
PGU OE2 CD . .
PGU OE1 CD . .
PGU N CA C4A .
PGU HN N . .
PGU C4A N C4 .
PGU H4A1 C4A . .
PGU H4A2 C4A . .
PGU C4 C4A C5 .
PGU C3 C4 C2 .
PGU O3 C3 HO3 .
PGU HO3 O3 . .
PGU C2 C3 C2A .
PGU C2A C2 H2A1 .
PGU H2A3 C2A . .
PGU H2A2 C2A . .
PGU H2A1 C2A . .
PGU C5 C4 C5A .
PGU C6 C5 N1 .
PGU H6 C6 . .
PGU N1 C6 . .
PGU C5A C5 O4P .
PGU H5A1 C5A . .
PGU H5A2 C5A . .
PGU O4P C5A P .
PGU P O4P O3P .
PGU O1P P . .
PGU O2P P . .
PGU O3P P . END
PGU 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
PGU O1P P deloc 1.510 0.020
PGU CB CA single 1.524 0.020
PGU CA C single 1.500 0.020
PGU N CA single 1.450 0.020
PGU C OXT deloc 1.250 0.020
PGU CG CB single 1.524 0.020
PGU O2P P deloc 1.510 0.020
PGU O C deloc 1.250 0.020
PGU C4A N single 1.450 0.020
PGU C4 C4A single 1.511 0.020
PGU O3 C3 single 1.362 0.020
PGU P O4P single 1.610 0.020
PGU O3P P deloc 1.510 0.020
PGU O4P C5A single 1.426 0.020
PGU C3 C4 double 1.487 0.020
PGU C2 C3 single 1.487 0.020
PGU C5 C4 single 1.487 0.020
PGU CD CG single 1.510 0.020
PGU C2A C2 single 1.506 0.020
PGU N1 C2 double 1.350 0.020
PGU C5A C5 single 1.511 0.020
PGU C6 C5 double 1.390 0.020
PGU N1 C6 single 1.337 0.020
PGU OE2 CD deloc 1.250 0.020
PGU OE1 CD deloc 1.250 0.020
PGU H2A1 C2A single 1.059 0.020
PGU H2A2 C2A single 1.059 0.020
PGU H2A3 C2A single 1.059 0.020
PGU HO3 O3 single 0.967 0.020
PGU H4A1 C4A single 1.092 0.020
PGU H4A2 C4A single 1.092 0.020
PGU H6 C6 single 1.083 0.020
PGU H5A1 C5A single 1.092 0.020
PGU H5A2 C5A single 1.092 0.020
PGU HN N single 1.010 0.020
PGU HA CA single 1.099 0.020
PGU HB1 CB single 1.092 0.020
PGU HB2 CB single 1.092 0.020
PGU HG1 CG single 1.092 0.020
PGU HG2 CG single 1.092 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
PGU OXT C O 123.000 3.000
PGU OXT C CA 118.500 3.000
PGU O C CA 118.500 3.000
PGU C CA HA 108.810 3.000
PGU C CA CB 109.470 3.000
PGU C CA N 111.600 3.000
PGU HA CA CB 108.340 3.000
PGU HA CA N 108.550 3.000
PGU CB CA N 110.000 3.000
PGU CA CB HB1 109.470 3.000
PGU CA CB HB2 109.470 3.000
PGU CA CB CG 111.000 3.000
PGU HB1 CB HB2 107.900 3.000
PGU HB1 CB CG 109.470 3.000
PGU HB2 CB CG 109.470 3.000
PGU CB CG HG1 109.470 3.000
PGU CB CG HG2 109.470 3.000
PGU CB CG CD 109.470 3.000
PGU HG1 CG HG2 107.900 3.000
PGU HG1 CG CD 109.470 3.000
PGU HG2 CG CD 109.470 3.000
PGU CG CD OE2 118.500 3.000
PGU CG CD OE1 118.500 3.000
PGU OE2 CD OE1 123.000 3.000
PGU CA N HN 118.500 3.000
PGU CA N C4A 120.000 3.000
PGU HN N C4A 118.500 3.000
PGU N C4A H4A1 109.470 3.000
PGU N C4A H4A2 109.470 3.000
PGU N C4A C4 109.500 3.000
PGU H4A1 C4A H4A2 107.900 3.000
PGU H4A1 C4A C4 109.470 3.000
PGU H4A2 C4A C4 109.470 3.000
PGU C4A C4 C3 120.000 3.000
PGU C4A C4 C5 120.000 3.000
PGU C3 C4 C5 120.000 3.000
PGU C4 C3 O3 120.000 3.000
PGU C4 C3 C2 120.000 3.000
PGU O3 C3 C2 120.000 3.000
PGU C3 O3 HO3 109.470 3.000
PGU C3 C2 C2A 120.000 3.000
PGU C3 C2 N1 120.000 3.000
PGU C2A C2 N1 120.000 3.000
PGU C2 C2A H2A3 109.470 3.000
PGU C2 C2A H2A2 109.470 3.000
PGU C2 C2A H2A1 109.470 3.000
PGU H2A3 C2A H2A2 109.470 3.000
PGU H2A3 C2A H2A1 109.470 3.000
PGU H2A2 C2A H2A1 109.470 3.000
PGU C4 C5 C6 120.000 3.000
PGU C4 C5 C5A 120.000 3.000
PGU C6 C5 C5A 120.000 3.000
PGU C5 C6 H6 120.000 3.000
PGU C5 C6 N1 120.000 3.000
PGU H6 C6 N1 120.000 3.000
PGU C6 N1 C2 120.000 3.000
PGU C5 C5A H5A1 109.470 3.000
PGU C5 C5A H5A2 109.470 3.000
PGU C5 C5A O4P 109.470 3.000
PGU H5A1 C5A H5A2 107.900 3.000
PGU H5A1 C5A O4P 109.470 3.000
PGU H5A2 C5A O4P 109.470 3.000
PGU C5A O4P P 120.500 3.000
PGU O4P P O1P 108.200 3.000
PGU O4P P O2P 108.200 3.000
PGU O4P P O3P 108.200 3.000
PGU O1P P O2P 119.900 3.000
PGU O1P P O3P 119.900 3.000
PGU O2P P O3P 119.900 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
PGU var_1 OXT C CA N -34.421 20.000 3
PGU var_2 C CA CB CG -175.460 20.000 3
PGU var_3 CA CB CG CD -64.052 20.000 3
PGU var_4 CB CG CD OE1 153.927 20.000 3
PGU var_5 C CA N C4A -60.501 20.000 3
PGU var_6 CA N C4A C4 -179.788 20.000 3
PGU var_7 N C4A C4 C5 90.016 20.000 2
PGU CONST_1 C4A C4 C3 C2 180.000 0.000 0
PGU var_8 C4 C3 O3 HO3 160.494 20.000 1
PGU CONST_2 C4 C3 C2 C2A 180.000 0.000 0
PGU var_9 C3 C2 C2A H2A1 83.855 20.000 1
PGU CONST_3 C4A C4 C5 C5A 0.000 0.000 0
PGU CONST_4 C4 C5 C6 N1 0.000 0.000 0
PGU CONST_5 C5 C6 N1 C2 0.000 0.000 0
PGU CONST_6 C6 N1 C2 C3 0.000 0.000 0
PGU var_10 C4 C5 C5A O4P 89.995 20.000 2
PGU var_11 C5 C5A O4P P 179.989 20.000 1
PGU var_12 C5A O4P P O3P -54.260 20.000 1
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
PGU chir_01 CA N CB C negativ
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
PGU plan-1 N1 0.020
PGU plan-1 C2 0.020
PGU plan-1 C6 0.020
PGU plan-1 C3 0.020
PGU plan-1 C4 0.020
PGU plan-1 C5 0.020
PGU plan-1 C2A 0.020
PGU plan-1 O3 0.020
PGU plan-1 C4A 0.020
PGU plan-1 C5A 0.020
PGU plan-1 H6 0.020
PGU plan-2 N 0.020
PGU plan-2 C4A 0.020
PGU plan-2 CA 0.020
PGU plan-2 HN 0.020
PGU plan-3 CD 0.020
PGU plan-3 CG 0.020
PGU plan-3 OE1 0.020
PGU plan-3 OE2 0.020
PGU plan-4 C 0.020
PGU plan-4 CA 0.020
PGU plan-4 O 0.020
PGU plan-4 OXT 0.020
# ------------------------------------------------------
|
