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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
PD4 PD4 '6-(6-methoxypyridin-3-yl)-2-[(2-morp' non-polymer 66 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PD4
#
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
PD4 O O O 0.000 0.000 0.000 0.000
PD4 C6 C CR6 0.000 -0.641 0.752 0.871
PD4 N2 N NR6 0.000 -1.948 1.055 0.683
PD4 C18 C CH2 0.000 -2.681 0.494 -0.477
PD4 H18 H H 0.000 -3.740 0.705 -0.313
PD4 H18A H H 0.000 -2.519 -0.585 -0.460
PD4 C19 C CH2 0.000 -2.253 1.053 -1.831
PD4 H19 H H 0.000 -2.613 0.426 -2.650
PD4 H19A H H 0.000 -1.167 1.147 -1.896
PD4 O3 O O2 0.000 -2.845 2.333 -1.922
PD4 C20 C CH2 0.000 -2.673 2.982 -3.186
PD4 H20 H H 0.000 -2.965 2.305 -3.992
PD4 H20A H H 0.000 -1.628 3.269 -3.315
PD4 C21 C CH2 0.000 -3.558 4.235 -3.223
PD4 H21 H H 0.000 -3.423 4.700 -4.202
PD4 H21A H H 0.000 -3.195 4.912 -2.447
PD4 C22 C CH3 0.000 -5.042 3.944 -2.995
PD4 H22B H H 0.000 -5.629 4.695 -3.460
PD4 H22A H H 0.000 -5.289 3.000 -3.410
PD4 H22 H H 0.000 -5.248 3.933 -1.955
PD4 C4 C CR66 0.000 -2.585 1.814 1.594
PD4 N N NRD6 0.000 -3.890 2.101 1.443
PD4 C C CR6 0.000 -4.612 2.856 2.286
PD4 C13 C CR6 0.000 -6.039 3.031 1.936
PD4 C17 C CR16 0.000 -6.497 2.675 0.672
PD4 H17 H H 0.000 -5.804 2.276 -0.058
PD4 N5 N NRD6 0.000 -7.790 2.823 0.350
PD4 C16 C CR6 0.000 -8.697 3.295 1.231
PD4 O2 O O2 0.000 -9.979 3.446 0.954
PD4 C23 C CH3 0.000 -10.480 3.267 -0.397
PD4 H23B H H 0.000 -10.492 4.200 -0.903
PD4 H23A H H 0.000 -9.853 2.593 -0.926
PD4 H23 H H 0.000 -11.465 2.874 -0.367
PD4 C15 C CR16 0.000 -8.327 3.652 2.517
PD4 H15 H H 0.000 -9.048 4.034 3.229
PD4 C14 C CR16 0.000 -6.989 3.497 2.849
PD4 H14 H H 0.000 -6.668 3.747 3.853
PD4 C5 C CR6 0.000 0.047 1.265 1.986
PD4 N1 N NRD6 0.000 -0.606 2.048 2.874
PD4 C3 C CR66 0.000 -1.913 2.333 2.714
PD4 C2 C CR16 0.000 -2.613 3.125 3.623
PD4 H2 H H 0.000 -2.110 3.534 4.491
PD4 C1 C CR16 0.000 -3.972 3.389 3.405
PD4 H1 H H 0.000 -4.524 4.004 4.105
PD4 N3 N NH1 0.000 1.349 0.958 2.131
PD4 HN3 H H 0.000 1.730 0.352 1.418
PD4 C7 C CH2 0.000 2.297 1.373 3.172
PD4 H7 H H 0.000 2.165 2.449 3.304
PD4 H7A H H 0.000 3.297 1.175 2.780
PD4 C8 C CH2 0.000 2.127 0.668 4.521
PD4 H8 H H 0.000 1.902 -0.377 4.297
PD4 H8A H H 0.000 1.264 1.130 5.004
PD4 N4 N NT 0.000 3.313 0.740 5.437
PD4 C12 C CH2 0.000 3.932 -0.504 6.011
PD4 H12 H H 0.000 4.995 -0.521 5.760
PD4 H12A H H 0.000 3.443 -1.379 5.578
PD4 C11 C CH2 0.000 3.764 -0.523 7.539
PD4 H11 H H 0.000 4.408 -1.309 7.938
PD4 H11A H H 0.000 2.721 -0.761 7.759
PD4 O1 O O2 0.000 4.108 0.735 8.145
PD4 C10 C CH2 0.000 3.401 1.883 7.639
PD4 H10 H H 0.000 3.775 2.774 8.148
PD4 H10A H H 0.000 2.338 1.760 7.856
PD4 C9 C CH2 0.000 3.603 2.036 6.123
PD4 H9A H H 0.000 4.636 2.330 5.926
PD4 H9 H H 0.000 2.928 2.807 5.747
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
PD4 O n/a C6 START
PD4 C6 O C5 .
PD4 N2 C6 C4 .
PD4 C18 N2 C19 .
PD4 H18 C18 . .
PD4 H18A C18 . .
PD4 C19 C18 O3 .
PD4 H19 C19 . .
PD4 H19A C19 . .
PD4 O3 C19 C20 .
PD4 C20 O3 C21 .
PD4 H20 C20 . .
PD4 H20A C20 . .
PD4 C21 C20 C22 .
PD4 H21 C21 . .
PD4 H21A C21 . .
PD4 C22 C21 H22 .
PD4 H22B C22 . .
PD4 H22A C22 . .
PD4 H22 C22 . .
PD4 C4 N2 N .
PD4 N C4 C .
PD4 C N C13 .
PD4 C13 C C17 .
PD4 C17 C13 N5 .
PD4 H17 C17 . .
PD4 N5 C17 C16 .
PD4 C16 N5 C15 .
PD4 O2 C16 C23 .
PD4 C23 O2 H23 .
PD4 H23B C23 . .
PD4 H23A C23 . .
PD4 H23 C23 . .
PD4 C15 C16 C14 .
PD4 H15 C15 . .
PD4 C14 C15 H14 .
PD4 H14 C14 . .
PD4 C5 C6 N3 .
PD4 N1 C5 C3 .
PD4 C3 N1 C2 .
PD4 C2 C3 C1 .
PD4 H2 C2 . .
PD4 C1 C2 H1 .
PD4 H1 C1 . .
PD4 N3 C5 C7 .
PD4 HN3 N3 . .
PD4 C7 N3 C8 .
PD4 H7 C7 . .
PD4 H7A C7 . .
PD4 C8 C7 N4 .
PD4 H8 C8 . .
PD4 H8A C8 . .
PD4 N4 C8 C12 .
PD4 C12 N4 C11 .
PD4 H12 C12 . .
PD4 H12A C12 . .
PD4 C11 C12 O1 .
PD4 H11 C11 . .
PD4 H11A C11 . .
PD4 O1 C11 C10 .
PD4 C10 O1 C9 .
PD4 H10 C10 . .
PD4 H10A C10 . .
PD4 C9 C10 H9 .
PD4 H9A C9 . .
PD4 H9 C9 . END
PD4 C C1 . ADD
PD4 C3 C4 . ADD
PD4 N4 C9 . ADD
PD4 C13 C14 . 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
PD4 C C1 double 1.390 0.020
PD4 C N single 1.350 0.020
PD4 C13 C single 1.487 0.020
PD4 C1 C2 single 1.390 0.020
PD4 C2 C3 double 1.390 0.020
PD4 C3 C4 single 1.490 0.020
PD4 C3 N1 single 1.350 0.020
PD4 N C4 double 1.350 0.020
PD4 C4 N2 single 1.410 0.020
PD4 N1 C5 double 1.350 0.020
PD4 C5 C6 single 1.487 0.020
PD4 N3 C5 single 1.350 0.020
PD4 N2 C6 single 1.410 0.020
PD4 C6 O double 1.250 0.020
PD4 C18 N2 single 1.465 0.020
PD4 C7 N3 single 1.450 0.020
PD4 C8 C7 single 1.524 0.020
PD4 N4 C8 single 1.469 0.020
PD4 N4 C9 single 1.469 0.020
PD4 C12 N4 single 1.469 0.020
PD4 C9 C10 single 1.524 0.020
PD4 C10 O1 single 1.426 0.020
PD4 O1 C11 single 1.426 0.020
PD4 C11 C12 single 1.524 0.020
PD4 C13 C14 double 1.390 0.020
PD4 C17 C13 single 1.390 0.020
PD4 C14 C15 single 1.390 0.020
PD4 C15 C16 double 1.390 0.020
PD4 C16 N5 single 1.350 0.020
PD4 O2 C16 single 1.370 0.020
PD4 N5 C17 double 1.337 0.020
PD4 C19 C18 single 1.524 0.020
PD4 C23 O2 single 1.426 0.020
PD4 O3 C19 single 1.426 0.020
PD4 C20 O3 single 1.426 0.020
PD4 C21 C20 single 1.524 0.020
PD4 C22 C21 single 1.513 0.020
PD4 H1 C1 single 1.083 0.020
PD4 H2 C2 single 1.083 0.020
PD4 HN3 N3 single 1.010 0.020
PD4 H7 C7 single 1.092 0.020
PD4 H7A C7 single 1.092 0.020
PD4 H8 C8 single 1.092 0.020
PD4 H8A C8 single 1.092 0.020
PD4 H9 C9 single 1.092 0.020
PD4 H9A C9 single 1.092 0.020
PD4 H10 C10 single 1.092 0.020
PD4 H10A C10 single 1.092 0.020
PD4 H11 C11 single 1.092 0.020
PD4 H11A C11 single 1.092 0.020
PD4 H12 C12 single 1.092 0.020
PD4 H12A C12 single 1.092 0.020
PD4 H14 C14 single 1.083 0.020
PD4 H15 C15 single 1.083 0.020
PD4 H17 C17 single 1.083 0.020
PD4 H18 C18 single 1.092 0.020
PD4 H18A C18 single 1.092 0.020
PD4 H19 C19 single 1.092 0.020
PD4 H19A C19 single 1.092 0.020
PD4 H20 C20 single 1.092 0.020
PD4 H20A C20 single 1.092 0.020
PD4 H21 C21 single 1.092 0.020
PD4 H21A C21 single 1.092 0.020
PD4 H22 C22 single 1.059 0.020
PD4 H22A C22 single 1.059 0.020
PD4 H22B C22 single 1.059 0.020
PD4 H23 C23 single 1.059 0.020
PD4 H23A C23 single 1.059 0.020
PD4 H23B C23 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
PD4 O C6 N2 120.000 3.000
PD4 O C6 C5 120.000 3.000
PD4 N2 C6 C5 120.000 3.000
PD4 C6 N2 C18 120.000 3.000
PD4 C6 N2 C4 120.000 3.000
PD4 C18 N2 C4 120.000 3.000
PD4 N2 C18 H18 109.470 3.000
PD4 N2 C18 H18A 109.470 3.000
PD4 N2 C18 C19 109.470 3.000
PD4 H18 C18 H18A 107.900 3.000
PD4 H18 C18 C19 109.470 3.000
PD4 H18A C18 C19 109.470 3.000
PD4 C18 C19 H19 109.470 3.000
PD4 C18 C19 H19A 109.470 3.000
PD4 C18 C19 O3 109.470 3.000
PD4 H19 C19 H19A 107.900 3.000
PD4 H19 C19 O3 109.470 3.000
PD4 H19A C19 O3 109.470 3.000
PD4 C19 O3 C20 111.800 3.000
PD4 O3 C20 H20 109.470 3.000
PD4 O3 C20 H20A 109.470 3.000
PD4 O3 C20 C21 109.470 3.000
PD4 H20 C20 H20A 107.900 3.000
PD4 H20 C20 C21 109.470 3.000
PD4 H20A C20 C21 109.470 3.000
PD4 C20 C21 H21 109.470 3.000
PD4 C20 C21 H21A 109.470 3.000
PD4 C20 C21 C22 111.000 3.000
PD4 H21 C21 H21A 107.900 3.000
PD4 H21 C21 C22 109.470 3.000
PD4 H21A C21 C22 109.470 3.000
PD4 C21 C22 H22B 109.470 3.000
PD4 C21 C22 H22A 109.470 3.000
PD4 C21 C22 H22 109.470 3.000
PD4 H22B C22 H22A 109.470 3.000
PD4 H22B C22 H22 109.470 3.000
PD4 H22A C22 H22 109.470 3.000
PD4 N2 C4 N 120.000 3.000
PD4 N2 C4 C3 120.000 3.000
PD4 N C4 C3 120.000 3.000
PD4 C4 N C 120.000 3.000
PD4 N C C13 120.000 3.000
PD4 N C C1 120.000 3.000
PD4 C13 C C1 120.000 3.000
PD4 C C13 C17 120.000 3.000
PD4 C C13 C14 120.000 3.000
PD4 C17 C13 C14 120.000 3.000
PD4 C13 C17 H17 120.000 3.000
PD4 C13 C17 N5 120.000 3.000
PD4 H17 C17 N5 120.000 3.000
PD4 C17 N5 C16 120.000 3.000
PD4 N5 C16 O2 120.000 3.000
PD4 N5 C16 C15 120.000 3.000
PD4 O2 C16 C15 120.000 3.000
PD4 C16 O2 C23 120.000 3.000
PD4 O2 C23 H23B 109.470 3.000
PD4 O2 C23 H23A 109.470 3.000
PD4 O2 C23 H23 109.470 3.000
PD4 H23B C23 H23A 109.470 3.000
PD4 H23B C23 H23 109.470 3.000
PD4 H23A C23 H23 109.470 3.000
PD4 C16 C15 H15 120.000 3.000
PD4 C16 C15 C14 120.000 3.000
PD4 H15 C15 C14 120.000 3.000
PD4 C15 C14 H14 120.000 3.000
PD4 C15 C14 C13 120.000 3.000
PD4 H14 C14 C13 120.000 3.000
PD4 C6 C5 N1 120.000 3.000
PD4 C6 C5 N3 120.000 3.000
PD4 N1 C5 N3 120.000 3.000
PD4 C5 N1 C3 120.000 3.000
PD4 N1 C3 C2 120.000 3.000
PD4 N1 C3 C4 120.000 3.000
PD4 C2 C3 C4 120.000 3.000
PD4 C3 C2 H2 120.000 3.000
PD4 C3 C2 C1 120.000 3.000
PD4 H2 C2 C1 120.000 3.000
PD4 C2 C1 H1 120.000 3.000
PD4 C2 C1 C 120.000 3.000
PD4 H1 C1 C 120.000 3.000
PD4 C5 N3 HN3 120.000 3.000
PD4 C5 N3 C7 120.000 3.000
PD4 HN3 N3 C7 118.500 3.000
PD4 N3 C7 H7 109.470 3.000
PD4 N3 C7 H7A 109.470 3.000
PD4 N3 C7 C8 112.000 3.000
PD4 H7 C7 H7A 107.900 3.000
PD4 H7 C7 C8 109.470 3.000
PD4 H7A C7 C8 109.470 3.000
PD4 C7 C8 H8 109.470 3.000
PD4 C7 C8 H8A 109.470 3.000
PD4 C7 C8 N4 109.470 3.000
PD4 H8 C8 H8A 107.900 3.000
PD4 H8 C8 N4 109.470 3.000
PD4 H8A C8 N4 109.470 3.000
PD4 C8 N4 C12 109.470 3.000
PD4 C8 N4 C9 109.470 3.000
PD4 C12 N4 C9 109.470 3.000
PD4 N4 C12 H12 109.470 3.000
PD4 N4 C12 H12A 109.470 3.000
PD4 N4 C12 C11 109.470 3.000
PD4 H12 C12 H12A 107.900 3.000
PD4 H12 C12 C11 109.470 3.000
PD4 H12A C12 C11 109.470 3.000
PD4 C12 C11 H11 109.470 3.000
PD4 C12 C11 H11A 109.470 3.000
PD4 C12 C11 O1 109.470 3.000
PD4 H11 C11 H11A 107.900 3.000
PD4 H11 C11 O1 109.470 3.000
PD4 H11A C11 O1 109.470 3.000
PD4 C11 O1 C10 111.800 3.000
PD4 O1 C10 H10 109.470 3.000
PD4 O1 C10 H10A 109.470 3.000
PD4 O1 C10 C9 109.470 3.000
PD4 H10 C10 H10A 107.900 3.000
PD4 H10 C10 C9 109.470 3.000
PD4 H10A C10 C9 109.470 3.000
PD4 C10 C9 H9A 109.470 3.000
PD4 C10 C9 H9 109.470 3.000
PD4 C10 C9 N4 109.470 3.000
PD4 H9A C9 H9 107.900 3.000
PD4 H9A C9 N4 109.470 3.000
PD4 H9 C9 N4 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
PD4 CONST_1 O C6 N2 C4 180.000 0.000 0
PD4 var_1 C6 N2 C18 C19 -69.639 20.000 1
PD4 var_2 N2 C18 C19 O3 -76.842 20.000 3
PD4 var_3 C18 C19 O3 C20 -174.158 20.000 1
PD4 var_4 C19 O3 C20 C21 170.409 20.000 1
PD4 var_5 O3 C20 C21 C22 -57.700 20.000 3
PD4 var_6 C20 C21 C22 H22 86.363 20.000 3
PD4 CONST_2 C6 N2 C4 N 180.000 0.000 0
PD4 CONST_3 N2 C4 N C 180.000 0.000 0
PD4 CONST_4 C4 N C C13 180.000 0.000 0
PD4 CONST_5 N C C1 C2 0.000 0.000 0
PD4 CONST_6 N C C13 C17 0.000 0.000 0
PD4 CONST_7 C C13 C14 C15 180.000 0.000 0
PD4 CONST_8 C C13 C17 N5 180.000 0.000 0
PD4 CONST_9 C13 C17 N5 C16 0.000 0.000 0
PD4 CONST_10 C17 N5 C16 C15 0.000 0.000 0
PD4 var_7 N5 C16 O2 C23 -7.893 20.000 1
PD4 var_8 C16 O2 C23 H23 147.357 20.000 1
PD4 CONST_11 N5 C16 C15 C14 0.000 0.000 0
PD4 CONST_12 C16 C15 C14 C13 0.000 0.000 0
PD4 CONST_13 O C6 C5 N3 0.000 0.000 0
PD4 CONST_14 C6 C5 N1 C3 0.000 0.000 0
PD4 CONST_15 C5 N1 C3 C2 180.000 0.000 0
PD4 CONST_16 N1 C3 C4 N2 0.000 0.000 0
PD4 CONST_17 N1 C3 C2 C1 180.000 0.000 0
PD4 CONST_18 C3 C2 C1 C 0.000 0.000 0
PD4 var_9 C6 C5 N3 C7 178.769 20.000 1
PD4 var_10 C5 N3 C7 C8 75.355 20.000 3
PD4 var_11 N3 C7 C8 N4 161.385 20.000 3
PD4 var_12 C7 C8 N4 C12 -125.556 20.000 1
PD4 var_13 C8 N4 C9 C10 120.000 20.000 1
PD4 var_14 C8 N4 C12 C11 -120.000 20.000 1
PD4 var_15 N4 C12 C11 O1 -60.000 20.000 3
PD4 var_16 C12 C11 O1 C10 60.000 20.000 1
PD4 var_17 C11 O1 C10 C9 -60.000 20.000 1
PD4 var_18 O1 C10 C9 N4 60.000 20.000 3
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
PD4 chir_01 N4 C8 C9 C12 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
PD4 plan-1 C 0.020
PD4 plan-1 C1 0.020
PD4 plan-1 N 0.020
PD4 plan-1 C13 0.020
PD4 plan-1 C2 0.020
PD4 plan-1 H1 0.020
PD4 plan-1 C3 0.020
PD4 plan-1 H2 0.020
PD4 plan-1 C4 0.020
PD4 plan-1 N1 0.020
PD4 plan-1 C5 0.020
PD4 plan-1 C6 0.020
PD4 plan-1 N2 0.020
PD4 plan-1 N3 0.020
PD4 plan-1 O 0.020
PD4 plan-1 C18 0.020
PD4 plan-1 HN3 0.020
PD4 plan-2 N3 0.020
PD4 plan-2 C5 0.020
PD4 plan-2 C7 0.020
PD4 plan-2 HN3 0.020
PD4 plan-3 C13 0.020
PD4 plan-3 C 0.020
PD4 plan-3 C14 0.020
PD4 plan-3 C17 0.020
PD4 plan-3 C15 0.020
PD4 plan-3 C16 0.020
PD4 plan-3 N5 0.020
PD4 plan-3 H14 0.020
PD4 plan-3 H15 0.020
PD4 plan-3 O2 0.020
PD4 plan-3 H17 0.020
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