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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
PLV PLV 'N-({3-HYDROXY-2-METHYL-5-[(PHOSPHONO' non-polymer 39 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PLV
#
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
PLV O3P O OP -0.666 0.000 0.000 0.000
PLV P P P 0.000 -0.739 0.143 1.312
PLV O1P O OP -0.666 -1.090 1.597 1.537
PLV O2P O OP -0.666 0.141 -0.343 2.443
PLV O4P O O2 0.000 -2.089 -0.733 1.267
PLV C5A C CH2 0.000 -2.819 -0.308 0.114
PLV H5A1 H H 0.000 -2.215 -0.476 -0.780
PLV H5A2 H H 0.000 -3.049 0.756 0.202
PLV C5 C CR6 0.000 -4.101 -1.094 0.013
PLV C6 C CR16 0.000 -4.408 -2.056 0.958
PLV H6 H H 0.000 -3.720 -2.242 1.774
PLV N1 N NRD6 0.000 -5.526 -2.749 0.879
PLV C4 C CR6 0.000 -4.991 -0.854 -1.021
PLV C3 C CR6 0.000 -6.161 -1.604 -1.074
PLV O3 O OH1 0.000 -7.060 -1.408 -2.074
PLV HO3 H H 0.000 -6.848 -1.990 -2.816
PLV C2 C CR6 0.000 -6.396 -2.555 -0.092
PLV C2A C CH3 0.000 -7.660 -3.376 -0.137
PLV H2A3 H H 0.000 -7.945 -3.639 0.849
PLV H2A2 H H 0.000 -8.433 -2.811 -0.589
PLV H2A1 H H 0.000 -7.490 -4.256 -0.701
PLV C4A C CH2 0.000 -4.694 0.190 -2.067
PLV H4A1 H H 0.000 -5.151 -0.105 -3.014
PLV H4A2 H H 0.000 -3.614 0.277 -2.197
PLV N N NH1 0.000 -5.243 1.482 -1.638
PLV HN H H 0.000 -5.745 1.670 -0.782
PLV CA C CH1 0.000 -4.922 2.450 -2.696
PLV HA H H 0.000 -4.968 1.951 -3.675
PLV C C C 0.000 -3.535 2.995 -2.474
PLV OXT O OC -0.500 -2.858 2.604 -1.497
PLV O O OC -0.500 -3.061 3.840 -3.266
PLV CB C CH2 0.000 -5.933 3.598 -2.662
PLV HB1 H H 0.000 -6.945 3.193 -2.735
PLV HB2 H H 0.000 -5.749 4.269 -3.503
PLV OG O O2 0.000 -5.794 4.318 -1.436
PLV C7 C CH3 0.000 -6.760 5.371 -1.464
PLV H73 H H 0.000 -7.731 4.958 -1.549
PLV H72 H H 0.000 -6.694 5.936 -0.570
PLV H71 H H 0.000 -6.571 6.002 -2.294
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
PLV O3P n/a P START
PLV P O3P O4P .
PLV O1P P . .
PLV O2P P . .
PLV O4P P C5A .
PLV C5A O4P C5 .
PLV H5A1 C5A . .
PLV H5A2 C5A . .
PLV C5 C5A C4 .
PLV C6 C5 N1 .
PLV H6 C6 . .
PLV N1 C6 . .
PLV C4 C5 C4A .
PLV C3 C4 C2 .
PLV O3 C3 HO3 .
PLV HO3 O3 . .
PLV C2 C3 C2A .
PLV C2A C2 H2A1 .
PLV H2A3 C2A . .
PLV H2A2 C2A . .
PLV H2A1 C2A . .
PLV C4A C4 N .
PLV H4A1 C4A . .
PLV H4A2 C4A . .
PLV N C4A CA .
PLV HN N . .
PLV CA N CB .
PLV HA CA . .
PLV C CA O .
PLV OXT C . .
PLV O C . .
PLV CB CA OG .
PLV HB1 CB . .
PLV HB2 CB . .
PLV OG CB C7 .
PLV C7 OG H71 .
PLV H73 C7 . .
PLV H72 C7 . .
PLV H71 C7 . END
PLV 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
PLV CA N single 1.450 0.020
PLV N C4A single 1.450 0.020
PLV HN N single 1.010 0.020
PLV CB CA single 1.524 0.020
PLV C CA single 1.500 0.020
PLV HA CA single 1.099 0.020
PLV OG CB single 1.426 0.020
PLV HB1 CB single 1.092 0.020
PLV HB2 CB single 1.092 0.020
PLV C7 OG single 1.426 0.020
PLV O C deloc 1.250 0.020
PLV OXT C deloc 1.250 0.020
PLV N1 C2 double 1.350 0.020
PLV N1 C6 single 1.337 0.020
PLV C2A C2 single 1.506 0.020
PLV C2 C3 single 1.487 0.020
PLV H2A1 C2A single 1.059 0.020
PLV H2A2 C2A single 1.059 0.020
PLV H2A3 C2A single 1.059 0.020
PLV O3 C3 single 1.362 0.020
PLV C3 C4 double 1.487 0.020
PLV HO3 O3 single 0.967 0.020
PLV C4A C4 single 1.511 0.020
PLV C4 C5 single 1.487 0.020
PLV H4A1 C4A single 1.092 0.020
PLV H4A2 C4A single 1.092 0.020
PLV C6 C5 double 1.390 0.020
PLV C5 C5A single 1.511 0.020
PLV H6 C6 single 1.083 0.020
PLV C5A O4P single 1.426 0.020
PLV H5A1 C5A single 1.092 0.020
PLV H5A2 C5A single 1.092 0.020
PLV O4P P single 1.610 0.020
PLV O1P P deloc 1.510 0.020
PLV O2P P deloc 1.510 0.020
PLV P O3P deloc 1.510 0.020
PLV H71 C7 single 1.059 0.020
PLV H72 C7 single 1.059 0.020
PLV H73 C7 single 1.059 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
PLV O3P P O1P 119.900 3.000
PLV O3P P O2P 119.900 3.000
PLV O3P P O4P 108.200 3.000
PLV O1P P O2P 119.900 3.000
PLV O1P P O4P 108.200 3.000
PLV O2P P O4P 108.200 3.000
PLV P O4P C5A 120.500 3.000
PLV O4P C5A H5A1 109.470 3.000
PLV O4P C5A H5A2 109.470 3.000
PLV O4P C5A C5 109.470 3.000
PLV H5A1 C5A H5A2 107.900 3.000
PLV H5A1 C5A C5 109.470 3.000
PLV H5A2 C5A C5 109.470 3.000
PLV C5A C5 C6 120.000 3.000
PLV C5A C5 C4 120.000 3.000
PLV C6 C5 C4 120.000 3.000
PLV C5 C6 H6 120.000 3.000
PLV C5 C6 N1 120.000 3.000
PLV H6 C6 N1 120.000 3.000
PLV C6 N1 C2 120.000 3.000
PLV C5 C4 C3 120.000 3.000
PLV C5 C4 C4A 120.000 3.000
PLV C3 C4 C4A 120.000 3.000
PLV C4 C3 O3 120.000 3.000
PLV C4 C3 C2 120.000 3.000
PLV O3 C3 C2 120.000 3.000
PLV C3 O3 HO3 109.470 3.000
PLV C3 C2 C2A 120.000 3.000
PLV C3 C2 N1 120.000 3.000
PLV C2A C2 N1 120.000 3.000
PLV C2 C2A H2A3 109.470 3.000
PLV C2 C2A H2A2 109.470 3.000
PLV C2 C2A H2A1 109.470 3.000
PLV H2A3 C2A H2A2 109.470 3.000
PLV H2A3 C2A H2A1 109.470 3.000
PLV H2A2 C2A H2A1 109.470 3.000
PLV C4 C4A H4A1 109.470 3.000
PLV C4 C4A H4A2 109.470 3.000
PLV C4 C4A N 109.500 3.000
PLV H4A1 C4A H4A2 107.900 3.000
PLV H4A1 C4A N 109.470 3.000
PLV H4A2 C4A N 109.470 3.000
PLV C4A N HN 118.500 3.000
PLV C4A N CA 120.000 3.000
PLV HN N CA 118.500 3.000
PLV N CA HA 108.550 3.000
PLV N CA C 111.600 3.000
PLV N CA CB 110.000 3.000
PLV HA CA C 108.810 3.000
PLV HA CA CB 108.340 3.000
PLV C CA CB 109.470 3.000
PLV CA C OXT 118.500 3.000
PLV CA C O 118.500 3.000
PLV OXT C O 123.000 3.000
PLV CA CB HB1 109.470 3.000
PLV CA CB HB2 109.470 3.000
PLV CA CB OG 109.470 3.000
PLV HB1 CB HB2 107.900 3.000
PLV HB1 CB OG 109.470 3.000
PLV HB2 CB OG 109.470 3.000
PLV CB OG C7 111.800 3.000
PLV OG C7 H73 109.470 3.000
PLV OG C7 H72 109.470 3.000
PLV OG C7 H71 109.470 3.000
PLV H73 C7 H72 109.470 3.000
PLV H73 C7 H71 109.470 3.000
PLV H72 C7 H71 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
PLV var_1 O3P P O4P C5A -54.934 20.000 1
PLV var_2 P O4P C5A C5 179.979 20.000 1
PLV var_3 O4P C5A C5 C4 179.407 20.000 2
PLV CONST_1 C5A C5 C6 N1 180.000 0.000 0
PLV CONST_2 C5 C6 N1 C2 0.000 0.000 0
PLV CONST_3 C6 N1 C2 C3 0.000 0.000 0
PLV CONST_4 C5A C5 C4 C4A 0.000 0.000 0
PLV CONST_5 C5 C4 C3 C2 0.000 0.000 0
PLV var_4 C4 C3 O3 HO3 90.018 20.000 1
PLV CONST_6 C4 C3 C2 C2A 180.000 0.000 0
PLV var_5 C3 C2 C2A H2A1 90.005 20.000 1
PLV var_6 C5 C4 C4A N -90.302 20.000 2
PLV var_7 C4 C4A N CA -179.977 20.000 3
PLV var_8 C4A N CA CB 154.972 20.000 3
PLV var_9 N CA C O -179.987 20.000 3
PLV var_10 N CA CB OG 65.000 20.000 3
PLV var_11 CA CB OG C7 -179.986 20.000 1
PLV var_12 CB OG C7 H71 -60.019 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
PLV 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
PLV plan-1 N 0.020
PLV plan-1 CA 0.020
PLV plan-1 C4A 0.020
PLV plan-1 HN 0.020
PLV plan-2 C 0.020
PLV plan-2 CA 0.020
PLV plan-2 O 0.020
PLV plan-2 OXT 0.020
PLV plan-3 N1 0.020
PLV plan-3 C2 0.020
PLV plan-3 C6 0.020
PLV plan-3 C3 0.020
PLV plan-3 C4 0.020
PLV plan-3 C5 0.020
PLV plan-3 C2A 0.020
PLV plan-3 O3 0.020
PLV plan-3 C4A 0.020
PLV plan-3 C5A 0.020
PLV plan-3 H6 0.020
# ------------------------------------------------------
|
