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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
PLZ PLZ '"4-[({3-HYDROXY-2-METHYL-5-[(PHOSPHO' non-polymer 38 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PLZ
#
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
PLZ O3P O OP -0.666 0.000 0.000 0.000
PLZ P P P 0.000 -1.232 0.852 0.211
PLZ O2P O OP -0.666 -1.062 2.317 -0.127
PLZ O1P O OP -0.666 -2.297 0.125 -0.580
PLZ O4P O O2 0.000 -1.618 0.544 1.749
PLZ C5M C CH2 0.000 -1.796 -0.812 2.143
PLZ H5M1 H H 0.000 -0.870 -1.364 1.969
PLZ H5M2 H H 0.000 -2.601 -1.258 1.555
PLZ C15 C CR6 0.000 -2.145 -0.868 3.589
PLZ C16 C CR16 0.000 -1.143 -0.965 4.542
PLZ H16 H H 0.000 -0.116 -0.998 4.198
PLZ N1 N NRD6 0.000 -1.368 -1.022 5.874
PLZ C19 C CR6 0.000 -3.457 -0.826 4.036
PLZ C13 C CR6 0.000 -3.733 -0.882 5.395
PLZ O3 O OH1 0.000 -5.012 -0.843 5.857
PLZ HO3 H H 0.000 -5.584 -1.350 5.264
PLZ C12 C CR6 0.000 -2.661 -0.978 6.266
PLZ C2A C CH3 0.000 -2.897 -1.042 7.740
PLZ H2A3 H H 0.000 -2.790 -2.042 8.069
PLZ H2A2 H H 0.000 -2.191 -0.428 8.235
PLZ H2A1 H H 0.000 -3.876 -0.701 7.953
PLZ C4A C CH2 0.000 -4.584 -0.721 3.051
PLZ H4A1 H H 0.000 -4.227 -0.162 2.183
PLZ H4A2 H H 0.000 -5.401 -0.173 3.524
PLZ N9 N NH1 0.000 -5.062 -2.037 2.623
PLZ HN9 H H 0.000 -4.695 -2.913 2.967
PLZ C8 C CH2 0.000 -6.117 -1.928 1.651
PLZ H81 H H 0.000 -5.750 -1.310 0.829
PLZ H82 H H 0.000 -6.961 -1.429 2.132
PLZ C5 C CH2 0.000 -6.566 -3.284 1.110
PLZ H51 H H 0.000 -7.357 -3.093 0.382
PLZ H52 H H 0.000 -6.976 -3.846 1.952
PLZ C6 C CH2 0.000 -5.448 -4.096 0.449
PLZ H61 H H 0.000 -5.872 -5.057 0.152
PLZ H62 H H 0.000 -4.672 -4.258 1.200
PLZ C1 C C 0.000 -4.848 -3.411 -0.759
PLZ O2 O OC -0.500 -3.624 -3.649 -0.858
PLZ O4 O OC -0.500 -5.467 -2.678 -1.562
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
PLZ O3P n/a P START
PLZ P O3P O4P .
PLZ O2P P . .
PLZ O1P P . .
PLZ O4P P C5M .
PLZ C5M O4P C15 .
PLZ H5M1 C5M . .
PLZ H5M2 C5M . .
PLZ C15 C5M C19 .
PLZ C16 C15 N1 .
PLZ H16 C16 . .
PLZ N1 C16 . .
PLZ C19 C15 C4A .
PLZ C13 C19 C12 .
PLZ O3 C13 HO3 .
PLZ HO3 O3 . .
PLZ C12 C13 C2A .
PLZ C2A C12 H2A1 .
PLZ H2A3 C2A . .
PLZ H2A2 C2A . .
PLZ H2A1 C2A . .
PLZ C4A C19 N9 .
PLZ H4A1 C4A . .
PLZ H4A2 C4A . .
PLZ N9 C4A C8 .
PLZ HN9 N9 . .
PLZ C8 N9 C5 .
PLZ H81 C8 . .
PLZ H82 C8 . .
PLZ C5 C8 C6 .
PLZ H51 C5 . .
PLZ H52 C5 . .
PLZ C6 C5 C1 .
PLZ H61 C6 . .
PLZ H62 C6 . .
PLZ C1 C6 O4 .
PLZ O2 C1 . .
PLZ O4 C1 . END
PLZ N1 C12 . 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
PLZ N1 C12 double 1.350 0.020
PLZ N1 C16 single 1.337 0.020
PLZ C2A C12 single 1.506 0.020
PLZ H2A1 C2A single 1.059 0.020
PLZ H2A2 C2A single 1.059 0.020
PLZ H2A3 C2A single 1.059 0.020
PLZ O3 C13 single 1.362 0.020
PLZ HO3 O3 single 0.967 0.020
PLZ C4A C19 single 1.511 0.020
PLZ N9 C4A single 1.450 0.020
PLZ H4A1 C4A single 1.092 0.020
PLZ H4A2 C4A single 1.092 0.020
PLZ C5 C8 single 1.524 0.020
PLZ C6 C5 single 1.524 0.020
PLZ H51 C5 single 1.092 0.020
PLZ H52 C5 single 1.092 0.020
PLZ C1 C6 single 1.510 0.020
PLZ H61 C6 single 1.092 0.020
PLZ H62 C6 single 1.092 0.020
PLZ O4P P single 1.610 0.020
PLZ O2P P deloc 1.510 0.020
PLZ O1P P deloc 1.510 0.020
PLZ P O3P deloc 1.510 0.020
PLZ C8 N9 single 1.450 0.020
PLZ HN9 N9 single 1.010 0.020
PLZ H81 C8 single 1.092 0.020
PLZ H82 C8 single 1.092 0.020
PLZ O4 C1 deloc 1.250 0.020
PLZ O2 C1 deloc 1.250 0.020
PLZ C13 C19 double 1.487 0.020
PLZ C19 C15 single 1.487 0.020
PLZ C12 C13 single 1.487 0.020
PLZ C16 C15 double 1.390 0.020
PLZ H16 C16 single 1.083 0.020
PLZ C15 C5M single 1.511 0.020
PLZ C5M O4P single 1.426 0.020
PLZ H5M1 C5M single 1.092 0.020
PLZ H5M2 C5M 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
PLZ O3P P O2P 119.900 3.000
PLZ O3P P O1P 119.900 3.000
PLZ O3P P O4P 108.200 3.000
PLZ O2P P O1P 119.900 3.000
PLZ O2P P O4P 108.200 3.000
PLZ O1P P O4P 108.200 3.000
PLZ P O4P C5M 120.500 3.000
PLZ O4P C5M H5M1 109.470 3.000
PLZ O4P C5M H5M2 109.470 3.000
PLZ O4P C5M C15 109.470 3.000
PLZ H5M1 C5M H5M2 107.900 3.000
PLZ H5M1 C5M C15 109.470 3.000
PLZ H5M2 C5M C15 109.470 3.000
PLZ C5M C15 C16 120.000 3.000
PLZ C5M C15 C19 120.000 3.000
PLZ C16 C15 C19 120.000 3.000
PLZ C15 C16 H16 120.000 3.000
PLZ C15 C16 N1 120.000 3.000
PLZ H16 C16 N1 120.000 3.000
PLZ C16 N1 C12 120.000 3.000
PLZ C15 C19 C13 120.000 3.000
PLZ C15 C19 C4A 120.000 3.000
PLZ C13 C19 C4A 120.000 3.000
PLZ C19 C13 O3 120.000 3.000
PLZ C19 C13 C12 120.000 3.000
PLZ O3 C13 C12 120.000 3.000
PLZ C13 O3 HO3 109.470 3.000
PLZ C13 C12 C2A 120.000 3.000
PLZ C13 C12 N1 120.000 3.000
PLZ C2A C12 N1 120.000 3.000
PLZ C12 C2A H2A3 109.470 3.000
PLZ C12 C2A H2A2 109.470 3.000
PLZ C12 C2A H2A1 109.470 3.000
PLZ H2A3 C2A H2A2 109.470 3.000
PLZ H2A3 C2A H2A1 109.470 3.000
PLZ H2A2 C2A H2A1 109.470 3.000
PLZ C19 C4A H4A1 109.470 3.000
PLZ C19 C4A H4A2 109.470 3.000
PLZ C19 C4A N9 109.500 3.000
PLZ H4A1 C4A H4A2 107.900 3.000
PLZ H4A1 C4A N9 109.470 3.000
PLZ H4A2 C4A N9 109.470 3.000
PLZ C4A N9 HN9 118.500 3.000
PLZ C4A N9 C8 120.000 3.000
PLZ HN9 N9 C8 118.500 3.000
PLZ N9 C8 H81 109.470 3.000
PLZ N9 C8 H82 109.470 3.000
PLZ N9 C8 C5 112.000 3.000
PLZ H81 C8 H82 107.900 3.000
PLZ H81 C8 C5 109.470 3.000
PLZ H82 C8 C5 109.470 3.000
PLZ C8 C5 H51 109.470 3.000
PLZ C8 C5 H52 109.470 3.000
PLZ C8 C5 C6 111.000 3.000
PLZ H51 C5 H52 107.900 3.000
PLZ H51 C5 C6 109.470 3.000
PLZ H52 C5 C6 109.470 3.000
PLZ C5 C6 H61 109.470 3.000
PLZ C5 C6 H62 109.470 3.000
PLZ C5 C6 C1 109.470 3.000
PLZ H61 C6 H62 107.900 3.000
PLZ H61 C6 C1 109.470 3.000
PLZ H62 C6 C1 109.470 3.000
PLZ C6 C1 O2 118.500 3.000
PLZ C6 C1 O4 118.500 3.000
PLZ O2 C1 O4 123.000 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
PLZ var_1 O3P P O4P C5M -54.294 20.000 1
PLZ var_2 P O4P C5M C15 -179.970 20.000 1
PLZ var_3 O4P C5M C15 C19 90.007 20.000 2
PLZ CONST_1 C5M C15 C16 N1 180.000 0.000 0
PLZ CONST_2 C15 C16 N1 C12 0.000 0.000 0
PLZ CONST_3 C16 N1 C12 C13 0.000 0.000 0
PLZ CONST_4 C5M C15 C19 C4A 0.000 0.000 0
PLZ CONST_5 C15 C19 C13 C12 0.000 0.000 0
PLZ var_4 C19 C13 O3 HO3 38.165 20.000 1
PLZ CONST_6 C19 C13 C12 C2A 180.000 0.000 0
PLZ var_5 C13 C12 C2A H2A1 -17.736 20.000 1
PLZ var_6 C15 C19 C4A N9 89.981 20.000 2
PLZ var_7 C19 C4A N9 C8 -178.435 20.000 3
PLZ var_8 C4A N9 C8 C5 175.822 20.000 3
PLZ var_9 N9 C8 C5 C6 -58.248 20.000 3
PLZ var_10 C8 C5 C6 C1 -61.787 20.000 3
PLZ var_11 C5 C6 C1 O4 -33.377 20.000 3
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
PLZ plan-1 N1 0.020
PLZ plan-1 C12 0.020
PLZ plan-1 C16 0.020
PLZ plan-1 C19 0.020
PLZ plan-1 C13 0.020
PLZ plan-1 C15 0.020
PLZ plan-1 C4A 0.020
PLZ plan-1 O3 0.020
PLZ plan-1 C2A 0.020
PLZ plan-1 H16 0.020
PLZ plan-1 C5M 0.020
PLZ plan-2 N9 0.020
PLZ plan-2 C4A 0.020
PLZ plan-2 C8 0.020
PLZ plan-2 HN9 0.020
PLZ plan-3 C1 0.020
PLZ plan-3 C6 0.020
PLZ plan-3 O2 0.020
PLZ plan-3 O4 0.020
# ------------------------------------------------------
|
