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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
J72 J72 '"(3E)-5-fluoro-1-[(6-fluoro-4H-1,3-b' non-polymer 37 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_J72
#
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
J72 F23 F F 0.000 0.000 0.000 0.000
J72 C22 C CR6 0.000 -1.327 -0.042 -0.247
J72 C21 C CR16 0.000 -1.967 1.064 -0.785
J72 H21 H H 0.000 -1.398 1.959 -1.004
J72 C20 C CR16 0.000 -3.323 1.034 -1.043
J72 H20 H H 0.000 -3.812 1.905 -1.463
J72 C24 C CR16 0.000 -2.048 -1.188 0.035
J72 H24 H H 0.000 -1.549 -2.055 0.451
J72 C25 C CR56 0.000 -3.414 -1.224 -0.218
J72 C3 C CR5 0.000 -4.450 -2.269 -0.043
J72 N2 N N 0.000 -4.294 -3.470 0.435
J72 O1 O OH1 0.000 -3.012 -3.905 0.851
J72 HO1 H H 0.000 -3.064 -4.815 1.178
J72 C19 C CR56 0.000 -4.063 -0.110 -0.766
J72 N6 N NR5 0.000 -5.416 -0.395 -0.930
J72 C4 C CR5 0.000 -5.708 -1.643 -0.525
J72 O5 O O 0.000 -6.806 -2.167 -0.550
J72 C7 C CH2 0.000 -6.398 0.547 -1.473
J72 H7 H H 0.000 -7.188 -0.007 -1.985
J72 H7A H H 0.000 -5.906 1.216 -2.182
J72 C8 C CR6 0.000 -6.995 1.354 -0.350
J72 C18 C CR6 0.000 -6.297 2.431 0.177
J72 O17 O O2 0.000 -5.077 2.755 -0.331
J72 C16 C CH2 0.000 -4.573 4.057 -0.024
J72 H16 H H 0.000 -5.126 4.811 -0.587
J72 H16A H H 0.000 -3.514 4.115 -0.284
J72 O15 O O2 0.000 -4.735 4.292 1.380
J72 C14 C CH2 0.000 -6.107 4.356 1.780
J72 H14A H H 0.000 -6.551 5.283 1.411
J72 H14 H H 0.000 -6.170 4.333 2.870
J72 C13 C CR6 0.000 -6.851 3.177 1.206
J72 C12 C CR16 0.000 -8.092 2.839 1.713
J72 H12 H H 0.000 -8.522 3.418 2.520
J72 C10 C CR6 0.000 -8.784 1.760 1.191
J72 F11 F F 0.000 -9.996 1.431 1.688
J72 C9 C CR16 0.000 -8.235 1.018 0.159
J72 H9 H H 0.000 -8.777 0.174 -0.249
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
J72 F23 n/a C22 START
J72 C22 F23 C24 .
J72 C21 C22 C20 .
J72 H21 C21 . .
J72 C20 C21 H20 .
J72 H20 C20 . .
J72 C24 C22 C25 .
J72 H24 C24 . .
J72 C25 C24 C19 .
J72 C3 C25 N2 .
J72 N2 C3 O1 .
J72 O1 N2 HO1 .
J72 HO1 O1 . .
J72 C19 C25 N6 .
J72 N6 C19 C7 .
J72 C4 N6 O5 .
J72 O5 C4 . .
J72 C7 N6 C8 .
J72 H7 C7 . .
J72 H7A C7 . .
J72 C8 C7 C18 .
J72 C18 C8 C13 .
J72 O17 C18 C16 .
J72 C16 O17 O15 .
J72 H16 C16 . .
J72 H16A C16 . .
J72 O15 C16 C14 .
J72 C14 O15 H14 .
J72 H14A C14 . .
J72 H14 C14 . .
J72 C13 C18 C12 .
J72 C12 C13 C10 .
J72 H12 C12 . .
J72 C10 C12 C9 .
J72 F11 C10 . .
J72 C9 C10 H9 .
J72 H9 C9 . END
J72 C3 C4 . ADD
J72 C8 C9 . ADD
J72 C13 C14 . ADD
J72 C19 C20 . 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
J72 O1 N2 single 1.392 0.020
J72 HO1 O1 single 0.967 0.020
J72 N2 C3 double 1.365 0.020
J72 C3 C4 single 1.490 0.020
J72 C3 C25 single 1.490 0.020
J72 C4 N6 single 1.337 0.020
J72 O5 C4 double 1.285 0.020
J72 C7 N6 single 1.462 0.020
J72 N6 C19 single 1.337 0.020
J72 C8 C7 single 1.511 0.020
J72 H7 C7 single 1.092 0.020
J72 H7A C7 single 1.092 0.020
J72 C18 C8 double 1.487 0.020
J72 C8 C9 single 1.390 0.020
J72 C9 C10 double 1.390 0.020
J72 H9 C9 single 1.083 0.020
J72 C10 C12 single 1.390 0.020
J72 F11 C10 single 1.345 0.020
J72 C12 C13 double 1.390 0.020
J72 H12 C12 single 1.083 0.020
J72 C13 C18 single 1.487 0.020
J72 C13 C14 single 1.511 0.020
J72 C14 O15 single 1.426 0.020
J72 H14 C14 single 1.092 0.020
J72 H14A C14 single 1.092 0.020
J72 O15 C16 single 1.426 0.020
J72 C16 O17 single 1.426 0.020
J72 H16 C16 single 1.092 0.020
J72 H16A C16 single 1.092 0.020
J72 O17 C18 single 1.370 0.020
J72 C19 C20 double 1.390 0.020
J72 C19 C25 single 1.490 0.020
J72 C20 C21 single 1.390 0.020
J72 H20 C20 single 1.083 0.020
J72 C21 C22 double 1.390 0.020
J72 H21 C21 single 1.083 0.020
J72 C24 C22 single 1.390 0.020
J72 C22 F23 single 1.345 0.020
J72 C25 C24 double 1.390 0.020
J72 H24 C24 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
J72 F23 C22 C21 120.000 3.000
J72 F23 C22 C24 120.000 3.000
J72 C21 C22 C24 120.000 3.000
J72 C22 C21 H21 120.000 3.000
J72 C22 C21 C20 120.000 3.000
J72 H21 C21 C20 120.000 3.000
J72 C21 C20 H20 120.000 3.000
J72 C21 C20 C19 120.000 3.000
J72 H20 C20 C19 120.000 3.000
J72 C22 C24 H24 120.000 3.000
J72 C22 C24 C25 120.000 3.000
J72 H24 C24 C25 120.000 3.000
J72 C24 C25 C3 126.000 3.000
J72 C24 C25 C19 120.000 3.000
J72 C3 C25 C19 108.000 3.000
J72 C25 C3 N2 108.000 3.000
J72 C25 C3 C4 108.000 3.000
J72 N2 C3 C4 108.000 3.000
J72 C3 N2 O1 120.000 3.000
J72 N2 O1 HO1 109.470 3.000
J72 C25 C19 N6 108.000 3.000
J72 C25 C19 C20 120.000 3.000
J72 N6 C19 C20 132.000 3.000
J72 C19 N6 C4 108.000 3.000
J72 C19 N6 C7 126.000 3.000
J72 C4 N6 C7 126.000 3.000
J72 N6 C4 O5 108.000 3.000
J72 N6 C4 C3 108.000 3.000
J72 O5 C4 C3 108.000 3.000
J72 N6 C7 H7 109.500 3.000
J72 N6 C7 H7A 109.500 3.000
J72 N6 C7 C8 109.500 3.000
J72 H7 C7 H7A 107.900 3.000
J72 H7 C7 C8 109.470 3.000
J72 H7A C7 C8 109.470 3.000
J72 C7 C8 C18 120.000 3.000
J72 C7 C8 C9 120.000 3.000
J72 C18 C8 C9 120.000 3.000
J72 C8 C18 O17 120.000 3.000
J72 C8 C18 C13 120.000 3.000
J72 O17 C18 C13 120.000 3.000
J72 C18 O17 C16 120.000 3.000
J72 O17 C16 H16 109.470 3.000
J72 O17 C16 H16A 109.470 3.000
J72 O17 C16 O15 109.500 3.000
J72 H16 C16 H16A 107.900 3.000
J72 H16 C16 O15 109.470 3.000
J72 H16A C16 O15 109.470 3.000
J72 C16 O15 C14 111.800 3.000
J72 O15 C14 H14A 109.470 3.000
J72 O15 C14 H14 109.470 3.000
J72 O15 C14 C13 109.470 3.000
J72 H14A C14 H14 107.900 3.000
J72 H14A C14 C13 109.470 3.000
J72 H14 C14 C13 109.470 3.000
J72 C18 C13 C12 120.000 3.000
J72 C18 C13 C14 120.000 3.000
J72 C12 C13 C14 120.000 3.000
J72 C13 C12 H12 120.000 3.000
J72 C13 C12 C10 120.000 3.000
J72 H12 C12 C10 120.000 3.000
J72 C12 C10 F11 120.000 3.000
J72 C12 C10 C9 120.000 3.000
J72 F11 C10 C9 120.000 3.000
J72 C10 C9 H9 120.000 3.000
J72 C10 C9 C8 120.000 3.000
J72 H9 C9 C8 120.000 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
J72 CONST_1 F23 C22 C21 C20 180.000 0.000 0
J72 CONST_2 C22 C21 C20 C19 0.000 0.000 0
J72 CONST_3 F23 C22 C24 C25 180.000 0.000 0
J72 CONST_4 C22 C24 C25 C19 0.000 0.000 0
J72 CONST_5 C24 C25 C3 N2 0.000 0.000 0
J72 CONST_6 C25 C3 C4 N6 0.000 0.000 0
J72 CONST_7 C25 C3 N2 O1 -0.322 0.000 0
J72 var_1 C3 N2 O1 HO1 179.995 20.000 1
J72 CONST_8 C24 C25 C19 N6 180.000 0.000 0
J72 CONST_9 C25 C19 C20 C21 0.000 0.000 0
J72 CONST_10 C25 C19 N6 C7 180.000 0.000 0
J72 CONST_11 C19 N6 C4 O5 180.000 0.000 0
J72 var_2 C19 N6 C7 C8 -89.984 20.000 1
J72 var_3 N6 C7 C8 C18 79.728 20.000 2
J72 CONST_12 C7 C8 C9 C10 180.000 0.000 0
J72 CONST_13 C7 C8 C18 C13 180.000 0.000 0
J72 var_4 C8 C18 O17 C16 150.000 20.000 1
J72 var_5 C18 O17 C16 O15 60.000 20.000 1
J72 var_6 O17 C16 O15 C14 -60.000 20.000 1
J72 var_7 C16 O15 C14 C13 60.000 20.000 1
J72 CONST_14 C8 C18 C13 C12 0.000 0.000 0
J72 var_8 C18 C13 C14 O15 -30.000 20.000 2
J72 CONST_15 C18 C13 C12 C10 0.000 0.000 0
J72 CONST_16 C13 C12 C10 C9 0.000 0.000 0
J72 CONST_17 C12 C10 C9 C8 0.000 0.000 0
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
J72 plan-1 N2 0.020
J72 plan-1 O1 0.020
J72 plan-1 C3 0.020
J72 plan-1 C4 0.020
J72 plan-1 C25 0.020
J72 plan-1 N6 0.020
J72 plan-1 O5 0.020
J72 plan-1 C7 0.020
J72 plan-1 C19 0.020
J72 plan-1 C20 0.020
J72 plan-1 C21 0.020
J72 plan-1 C22 0.020
J72 plan-1 C24 0.020
J72 plan-1 H20 0.020
J72 plan-1 H21 0.020
J72 plan-1 F23 0.020
J72 plan-1 H24 0.020
J72 plan-2 C8 0.020
J72 plan-2 C7 0.020
J72 plan-2 C9 0.020
J72 plan-2 C18 0.020
J72 plan-2 C10 0.020
J72 plan-2 C12 0.020
J72 plan-2 C13 0.020
J72 plan-2 H9 0.020
J72 plan-2 F11 0.020
J72 plan-2 H12 0.020
J72 plan-2 C14 0.020
J72 plan-2 O17 0.020
# ------------------------------------------------------
|
