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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
2PD 2PD '5-hydroxy-4-(7-methoxy-1,1-dioxido-2' non-polymer 57 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2PD
#
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
2PD O28 O O 0.000 0.000 0.000 0.000
2PD C17 C CR6 0.000 -1.124 0.339 -0.332
2PD N27 N NR6 0.000 -1.303 1.147 -1.392
2PD C22 C CH2 0.000 -0.128 1.608 -2.137
2PD H22 H H 0.000 0.727 1.677 -1.461
2PD H22A H H 0.000 -0.332 2.591 -2.566
2PD C21 C CH2 0.000 0.186 0.616 -3.259
2PD H21 H H 0.000 -0.670 0.547 -3.933
2PD H21A H H 0.000 0.389 -0.367 -2.828
2PD C23 C CH1 0.000 1.413 1.097 -4.035
2PD H23 H H 0.000 1.242 2.122 -4.393
2PD C18 C CH3 0.000 1.653 0.172 -5.231
2PD H18B H H 0.000 2.503 0.504 -5.770
2PD H18A H H 0.000 1.819 -0.816 -4.887
2PD H18 H H 0.000 0.806 0.187 -5.866
2PD C19 C CH3 0.000 2.638 1.074 -3.120
2PD H19B H H 0.000 3.488 1.407 -3.657
2PD H19A H H 0.000 2.473 1.713 -2.291
2PD H19 H H 0.000 2.804 0.086 -2.775
2PD N25 N NRD6 0.000 -2.466 1.528 -1.775
2PD C13 C CR6 0.000 -3.570 1.169 -1.166
2PD C9 C CR6 0.000 -4.880 1.653 -1.663
2PD C5 C CR16 0.000 -5.973 0.790 -1.711
2PD H5 H H 0.000 -5.868 -0.237 -1.386
2PD C3 C CR16 0.000 -7.190 1.247 -2.175
2PD H3 H H 0.000 -8.040 0.577 -2.213
2PD C1 C CR16 0.000 -7.326 2.559 -2.592
2PD H1 H H 0.000 -8.284 2.914 -2.951
2PD C2 C CR16 0.000 -6.243 3.419 -2.552
2PD H2 H H 0.000 -6.355 4.444 -2.883
2PD C4 C CR16 0.000 -5.022 2.973 -2.090
2PD H4 H H 0.000 -4.175 3.647 -2.059
2PD C15 C CR6 0.000 -3.514 0.317 -0.032
2PD O31 O OH1 0.000 -4.642 -0.064 0.610
2PD HO31 H H 0.000 -5.399 0.398 0.228
2PD C14 C CR6 0.000 -2.255 -0.115 0.398
2PD C16 C CR6 0.000 -2.107 -0.998 1.565
2PD N26 N NR16 0.000 -0.831 -1.389 1.938
2PD HN26 H H 0.000 -0.065 -1.495 1.243
2PD S33 S ST 0.000 -0.589 -1.678 3.567
2PD O29 O OS 0.000 -0.492 -0.411 4.203
2PD O30 O OS 0.000 0.405 -2.687 3.666
2PD N24 N NRD6 0.000 -3.178 -1.373 2.194
2PD C10 C CR66 0.000 -3.254 -2.143 3.316
2PD C12 C CR66 0.000 -2.116 -2.403 4.090
2PD C6 C CR16 0.000 -4.476 -2.699 3.712
2PD H6 H H 0.000 -5.370 -2.509 3.132
2PD C7 C CR16 0.000 -4.542 -3.487 4.841
2PD H7 H H 0.000 -5.490 -3.913 5.143
2PD C11 C CR6 0.000 -3.404 -3.739 5.593
2PD C8 C CR16 0.000 -2.183 -3.189 5.211
2PD H8 H H 0.000 -1.292 -3.382 5.795
2PD O32 O O2 0.000 -3.480 -4.520 6.703
2PD C20 C CH3 0.000 -4.764 -5.050 7.035
2PD H20B H H 0.000 -5.115 -5.653 6.238
2PD H20A H H 0.000 -4.687 -5.637 7.914
2PD H20 H H 0.000 -5.443 -4.255 7.201
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
2PD O28 n/a C17 START
2PD C17 O28 C14 .
2PD N27 C17 N25 .
2PD C22 N27 C21 .
2PD H22 C22 . .
2PD H22A C22 . .
2PD C21 C22 C23 .
2PD H21 C21 . .
2PD H21A C21 . .
2PD C23 C21 C19 .
2PD H23 C23 . .
2PD C18 C23 H18 .
2PD H18B C18 . .
2PD H18A C18 . .
2PD H18 C18 . .
2PD C19 C23 H19 .
2PD H19B C19 . .
2PD H19A C19 . .
2PD H19 C19 . .
2PD N25 N27 C13 .
2PD C13 N25 C15 .
2PD C9 C13 C5 .
2PD C5 C9 C3 .
2PD H5 C5 . .
2PD C3 C5 C1 .
2PD H3 C3 . .
2PD C1 C3 C2 .
2PD H1 C1 . .
2PD C2 C1 C4 .
2PD H2 C2 . .
2PD C4 C2 H4 .
2PD H4 C4 . .
2PD C15 C13 O31 .
2PD O31 C15 HO31 .
2PD HO31 O31 . .
2PD C14 C17 C16 .
2PD C16 C14 N24 .
2PD N26 C16 S33 .
2PD HN26 N26 . .
2PD S33 N26 O30 .
2PD O29 S33 . .
2PD O30 S33 . .
2PD N24 C16 C10 .
2PD C10 N24 C6 .
2PD C12 C10 . .
2PD C6 C10 C7 .
2PD H6 C6 . .
2PD C7 C6 C11 .
2PD H7 C7 . .
2PD C11 C7 O32 .
2PD C8 C11 H8 .
2PD H8 C8 . .
2PD O32 C11 C20 .
2PD C20 O32 H20 .
2PD H20B C20 . .
2PD H20A C20 . .
2PD H20 C20 . END
2PD S33 C12 . ADD
2PD C12 C8 . ADD
2PD C14 C15 . ADD
2PD C9 C4 . 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
2PD O30 S33 double 1.436 0.020
2PD O29 S33 double 1.436 0.020
2PD S33 C12 single 1.595 0.020
2PD S33 N26 single 1.600 0.020
2PD C12 C8 double 1.390 0.020
2PD C12 C10 single 1.490 0.020
2PD C8 C11 single 1.390 0.020
2PD O32 C11 single 1.370 0.020
2PD C11 C7 double 1.390 0.020
2PD C20 O32 single 1.426 0.020
2PD C7 C6 single 1.390 0.020
2PD N26 C16 single 1.337 0.020
2PD N24 C16 double 1.350 0.020
2PD C16 C14 single 1.487 0.020
2PD C10 N24 single 1.350 0.020
2PD C6 C10 double 1.390 0.020
2PD C14 C15 double 1.487 0.020
2PD C14 C17 single 1.487 0.020
2PD O31 C15 single 1.362 0.020
2PD C15 C13 single 1.487 0.020
2PD C17 O28 double 1.250 0.020
2PD N27 C17 single 1.410 0.020
2PD C22 N27 single 1.465 0.020
2PD N25 N27 single 1.400 0.020
2PD C21 C22 single 1.524 0.020
2PD C23 C21 single 1.524 0.020
2PD C19 C23 single 1.524 0.020
2PD C18 C23 single 1.524 0.020
2PD C13 N25 double 1.350 0.020
2PD C9 C13 single 1.487 0.020
2PD C9 C4 double 1.390 0.020
2PD C5 C9 single 1.390 0.020
2PD C4 C2 single 1.390 0.020
2PD C2 C1 double 1.390 0.020
2PD C3 C5 double 1.390 0.020
2PD C1 C3 single 1.390 0.020
2PD H8 C8 single 1.083 0.020
2PD H20 C20 single 1.059 0.020
2PD H20A C20 single 1.059 0.020
2PD H20B C20 single 1.059 0.020
2PD H7 C7 single 1.083 0.020
2PD HN26 N26 single 1.040 0.020
2PD H6 C6 single 1.083 0.020
2PD HO31 O31 single 0.967 0.020
2PD H22 C22 single 1.092 0.020
2PD H22A C22 single 1.092 0.020
2PD H21 C21 single 1.092 0.020
2PD H21A C21 single 1.092 0.020
2PD H23 C23 single 1.099 0.020
2PD H19 C19 single 1.059 0.020
2PD H19A C19 single 1.059 0.020
2PD H19B C19 single 1.059 0.020
2PD H18 C18 single 1.059 0.020
2PD H18A C18 single 1.059 0.020
2PD H18B C18 single 1.059 0.020
2PD H4 C4 single 1.083 0.020
2PD H2 C2 single 1.083 0.020
2PD H5 C5 single 1.083 0.020
2PD H3 C3 single 1.083 0.020
2PD H1 C1 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
2PD O28 C17 N27 120.000 3.000
2PD O28 C17 C14 120.000 3.000
2PD N27 C17 C14 120.000 3.000
2PD C17 N27 C22 120.000 3.000
2PD C17 N27 N25 120.000 3.000
2PD C22 N27 N25 120.000 3.000
2PD N27 C22 H22 109.470 3.000
2PD N27 C22 H22A 109.470 3.000
2PD N27 C22 C21 109.470 3.000
2PD H22 C22 H22A 107.900 3.000
2PD H22 C22 C21 109.470 3.000
2PD H22A C22 C21 109.470 3.000
2PD C22 C21 H21 109.470 3.000
2PD C22 C21 H21A 109.470 3.000
2PD C22 C21 C23 111.000 3.000
2PD H21 C21 H21A 107.900 3.000
2PD H21 C21 C23 109.470 3.000
2PD H21A C21 C23 109.470 3.000
2PD C21 C23 H23 108.340 3.000
2PD C21 C23 C18 111.000 3.000
2PD C21 C23 C19 111.000 3.000
2PD H23 C23 C18 108.340 3.000
2PD H23 C23 C19 108.340 3.000
2PD C18 C23 C19 111.000 3.000
2PD C23 C18 H18B 109.470 3.000
2PD C23 C18 H18A 109.470 3.000
2PD C23 C18 H18 109.470 3.000
2PD H18B C18 H18A 109.470 3.000
2PD H18B C18 H18 109.470 3.000
2PD H18A C18 H18 109.470 3.000
2PD C23 C19 H19B 109.470 3.000
2PD C23 C19 H19A 109.470 3.000
2PD C23 C19 H19 109.470 3.000
2PD H19B C19 H19A 109.470 3.000
2PD H19B C19 H19 109.470 3.000
2PD H19A C19 H19 109.470 3.000
2PD N27 N25 C13 120.000 3.000
2PD N25 C13 C9 120.000 3.000
2PD N25 C13 C15 120.000 3.000
2PD C9 C13 C15 120.000 3.000
2PD C13 C9 C5 120.000 3.000
2PD C13 C9 C4 120.000 3.000
2PD C5 C9 C4 120.000 3.000
2PD C9 C5 H5 120.000 3.000
2PD C9 C5 C3 120.000 3.000
2PD H5 C5 C3 120.000 3.000
2PD C5 C3 H3 120.000 3.000
2PD C5 C3 C1 120.000 3.000
2PD H3 C3 C1 120.000 3.000
2PD C3 C1 H1 120.000 3.000
2PD C3 C1 C2 120.000 3.000
2PD H1 C1 C2 120.000 3.000
2PD C1 C2 H2 120.000 3.000
2PD C1 C2 C4 120.000 3.000
2PD H2 C2 C4 120.000 3.000
2PD C2 C4 H4 120.000 3.000
2PD C2 C4 C9 120.000 3.000
2PD H4 C4 C9 120.000 3.000
2PD C13 C15 O31 120.000 3.000
2PD C13 C15 C14 120.000 3.000
2PD O31 C15 C14 120.000 3.000
2PD C15 O31 HO31 109.470 3.000
2PD C17 C14 C16 120.000 3.000
2PD C17 C14 C15 120.000 3.000
2PD C16 C14 C15 120.000 3.000
2PD C14 C16 N26 120.000 3.000
2PD C14 C16 N24 120.000 3.000
2PD N26 C16 N24 120.000 3.000
2PD C16 N26 HN26 120.000 3.000
2PD C16 N26 S33 120.000 3.000
2PD HN26 N26 S33 120.000 3.000
2PD N26 S33 O29 109.500 3.000
2PD N26 S33 O30 109.500 3.000
2PD N26 S33 C12 109.500 3.000
2PD O29 S33 O30 109.500 3.000
2PD O29 S33 C12 109.500 3.000
2PD O30 S33 C12 109.500 3.000
2PD C16 N24 C10 120.000 3.000
2PD N24 C10 C12 120.000 3.000
2PD N24 C10 C6 120.000 3.000
2PD C12 C10 C6 120.000 3.000
2PD C10 C12 S33 120.000 3.000
2PD C10 C12 C8 120.000 3.000
2PD S33 C12 C8 120.000 3.000
2PD C10 C6 H6 120.000 3.000
2PD C10 C6 C7 120.000 3.000
2PD H6 C6 C7 120.000 3.000
2PD C6 C7 H7 120.000 3.000
2PD C6 C7 C11 120.000 3.000
2PD H7 C7 C11 120.000 3.000
2PD C7 C11 C8 120.000 3.000
2PD C7 C11 O32 120.000 3.000
2PD C8 C11 O32 120.000 3.000
2PD C11 C8 H8 120.000 3.000
2PD C11 C8 C12 120.000 3.000
2PD H8 C8 C12 120.000 3.000
2PD C11 O32 C20 120.000 3.000
2PD O32 C20 H20B 109.470 3.000
2PD O32 C20 H20A 109.470 3.000
2PD O32 C20 H20 109.470 3.000
2PD H20B C20 H20A 109.470 3.000
2PD H20B C20 H20 109.470 3.000
2PD H20A C20 H20 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
2PD CONST_1 O28 C17 N27 N25 180.000 0.000 0
2PD var_1 C17 N27 C22 C21 89.999 20.000 1
2PD var_2 N27 C22 C21 C23 -179.969 20.000 3
2PD var_3 C22 C21 C23 C19 65.000 20.000 3
2PD var_4 C21 C23 C18 H18 60.006 20.000 3
2PD var_5 C21 C23 C19 H19 59.982 20.000 3
2PD CONST_2 C17 N27 N25 C13 0.000 0.000 0
2PD CONST_3 N27 N25 C13 C15 0.000 0.000 0
2PD CONST_4 N25 C13 C9 C5 180.000 0.000 0
2PD CONST_5 C13 C9 C4 C2 180.000 0.000 0
2PD CONST_6 C13 C9 C5 C3 180.000 0.000 0
2PD CONST_7 C9 C5 C3 C1 0.000 0.000 0
2PD CONST_8 C5 C3 C1 C2 0.000 0.000 0
2PD CONST_9 C3 C1 C2 C4 0.000 0.000 0
2PD CONST_10 C1 C2 C4 C9 0.000 0.000 0
2PD CONST_11 N25 C13 C15 O31 180.000 0.000 0
2PD var_6 C13 C15 O31 HO31 -5.583 20.000 1
2PD CONST_12 O28 C17 C14 C16 0.000 0.000 0
2PD CONST_13 C17 C14 C15 C13 0.000 0.000 0
2PD CONST_14 C17 C14 C16 N24 180.000 0.000 0
2PD CONST_15 C14 C16 N26 S33 150.000 0.000 0
2PD CONST_16 C16 N26 S33 O30 150.000 0.000 0
2PD CONST_17 N26 S33 C12 C10 -30.000 0.000 0
2PD CONST_18 C14 C16 N24 C10 180.000 0.000 0
2PD CONST_19 C16 N24 C10 C6 180.000 0.000 0
2PD CONST_20 N24 C10 C12 S33 0.000 0.000 0
2PD CONST_21 C10 C12 C8 C11 0.000 0.000 0
2PD CONST_22 N24 C10 C6 C7 180.000 0.000 0
2PD CONST_23 C10 C6 C7 C11 0.000 0.000 0
2PD CONST_24 C6 C7 C11 O32 180.000 0.000 0
2PD CONST_25 C7 C11 C8 C12 0.000 0.000 0
2PD var_7 C7 C11 O32 C20 0.050 20.000 1
2PD var_8 C11 O32 C20 H20 -60.020 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
2PD chir_01 S33 O30 O29 C12 positiv
2PD chir_02 C23 C21 C19 C18 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
2PD plan-1 C12 0.020
2PD plan-1 S33 0.020
2PD plan-1 C8 0.020
2PD plan-1 C10 0.020
2PD plan-1 C11 0.020
2PD plan-1 C7 0.020
2PD plan-1 C6 0.020
2PD plan-1 H8 0.020
2PD plan-1 O32 0.020
2PD plan-1 H7 0.020
2PD plan-1 N24 0.020
2PD plan-1 H6 0.020
2PD plan-1 N26 0.020
2PD plan-1 C16 0.020
2PD plan-1 HN26 0.020
2PD plan-1 C14 0.020
2PD plan-2 C14 0.020
2PD plan-2 C16 0.020
2PD plan-2 C15 0.020
2PD plan-2 C17 0.020
2PD plan-2 N27 0.020
2PD plan-2 N25 0.020
2PD plan-2 C13 0.020
2PD plan-2 O31 0.020
2PD plan-2 O28 0.020
2PD plan-2 C22 0.020
2PD plan-2 C9 0.020
2PD plan-3 C9 0.020
2PD plan-3 C13 0.020
2PD plan-3 C4 0.020
2PD plan-3 C5 0.020
2PD plan-3 C2 0.020
2PD plan-3 C3 0.020
2PD plan-3 C1 0.020
2PD plan-3 H4 0.020
2PD plan-3 H2 0.020
2PD plan-3 H5 0.020
2PD plan-3 H3 0.020
2PD plan-3 H1 0.020
# ------------------------------------------------------
|
