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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
234 234 '"5-{2-FLUORO-5-[3-(3-HYDROXY-2-METHO' non-polymer 45 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_234
#
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
234 F1 F F 0.000 0.000 0.000 0.000
234 C1 C CR6 0.000 -1.336 -0.158 -0.123
234 C6 C CR16 0.000 -1.862 -0.741 -1.263
234 H6 H H 0.000 -1.200 -1.069 -2.055
234 C5 C CR16 0.000 -3.225 -0.906 -1.394
234 H5 H H 0.000 -3.630 -1.362 -2.289
234 C4 C CR6 0.000 -4.085 -0.485 -0.377
234 C3 C CR16 0.000 -3.565 0.108 0.770
234 H3 H H 0.000 -4.229 0.445 1.556
234 C2 C CR6 0.000 -2.187 0.268 0.902
234 C7 C CR5 0.000 -1.627 0.890 2.120
234 C15 C CR15 0.000 -0.750 0.322 3.002
234 H15 H H 0.000 -0.319 -0.671 2.968
234 C14 C CR5 0.000 -0.539 1.335 3.971
234 C16 C C 0.000 0.335 1.254 5.167
234 O2 O OC -0.500 0.984 0.210 5.398
234 O1 O OC -0.500 0.422 2.230 5.944
234 N13 N NRD5 0.000 -1.273 2.357 3.601
234 O12 O O2 0.000 -1.879 2.127 2.581
234 C8 C C1 0.000 -5.543 -0.663 -0.522
234 H8 H H 0.000 -6.206 -0.338 0.263
234 C41 C C1 0.000 -6.039 -1.223 -1.616
234 H41 H H 0.000 -5.377 -1.549 -2.401
234 C40 C CH2 0.000 -7.527 -1.404 -1.764
234 H401 H H 0.000 -8.030 -1.019 -0.875
234 H402 H H 0.000 -7.754 -2.466 -1.878
234 O3 O O2 0.000 -7.982 -0.692 -2.917
234 C32 C CR6 0.000 -9.322 -0.892 -2.998
234 C37 C CR6 0.000 -10.060 -0.301 -4.033
234 C38 C C 0.000 -9.388 0.533 -5.040
234 O4 O O2 -0.500 -8.934 0.010 -6.082
234 C39 C CH3 0.000 -8.235 0.793 -7.158
234 H393 H H 0.000 -8.883 1.539 -7.557
234 H392 H H 0.000 -7.369 1.274 -6.764
234 H391 H H 0.000 -7.933 0.149 -7.950
234 O11 O O -0.500 -9.269 1.764 -4.855
234 C36 C CR6 0.000 -11.446 -0.516 -4.104
234 O14 O OH1 0.000 -12.170 0.044 -5.103
234 H14 H H 0.000 -12.201 -0.562 -5.856
234 C35 C CR16 0.000 -12.069 -1.303 -3.150
234 H35 H H 0.000 -13.138 -1.470 -3.202
234 C34 C CR16 0.000 -11.331 -1.876 -2.131
234 H34 H H 0.000 -11.827 -2.489 -1.389
234 C33 C CR16 0.000 -9.967 -1.671 -2.051
234 H33 H H 0.000 -9.400 -2.122 -1.245
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
234 F1 n/a C1 START
234 C1 F1 C6 .
234 C6 C1 C5 .
234 H6 C6 . .
234 C5 C6 C4 .
234 H5 C5 . .
234 C4 C5 C8 .
234 C3 C4 C2 .
234 H3 C3 . .
234 C2 C3 C7 .
234 C7 C2 C15 .
234 C15 C7 C14 .
234 H15 C15 . .
234 C14 C15 N13 .
234 C16 C14 O1 .
234 O2 C16 . .
234 O1 C16 . .
234 N13 C14 O12 .
234 O12 N13 . .
234 C8 C4 C41 .
234 H8 C8 . .
234 C41 C8 C40 .
234 H41 C41 . .
234 C40 C41 O3 .
234 H401 C40 . .
234 H402 C40 . .
234 O3 C40 C32 .
234 C32 O3 C37 .
234 C37 C32 C36 .
234 C38 C37 O11 .
234 O4 C38 C39 .
234 C39 O4 H391 .
234 H393 C39 . .
234 H392 C39 . .
234 H391 C39 . .
234 O11 C38 . .
234 C36 C37 C35 .
234 O14 C36 H14 .
234 H14 O14 . .
234 C35 C36 C34 .
234 H35 C35 . .
234 C34 C35 C33 .
234 H34 C34 . .
234 C33 C34 H33 .
234 H33 C33 . END
234 C1 C2 . ADD
234 C7 O12 . ADD
234 C32 C33 . 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
234 C1 C2 double 1.487 0.020
234 C6 C1 single 1.390 0.020
234 C1 F1 single 1.345 0.020
234 C2 C3 single 1.390 0.020
234 C7 C2 single 1.490 0.020
234 C3 C4 double 1.390 0.020
234 H3 C3 single 1.083 0.020
234 C4 C5 single 1.390 0.020
234 C8 C4 single 1.480 0.020
234 C5 C6 double 1.390 0.020
234 H5 C5 single 1.083 0.020
234 H6 C6 single 1.083 0.020
234 C7 O12 single 1.370 0.020
234 C15 C7 double 1.387 0.020
234 O12 N13 single 1.337 0.020
234 N13 C14 double 1.350 0.020
234 C14 C15 single 1.387 0.020
234 C16 C14 single 1.490 0.020
234 H15 C15 single 1.083 0.020
234 O1 C16 deloc 1.250 0.020
234 O2 C16 deloc 1.250 0.020
234 C41 C8 double 1.330 0.020
234 H8 C8 single 1.077 0.020
234 C32 C33 double 1.390 0.020
234 C37 C32 single 1.487 0.020
234 C32 O3 single 1.370 0.020
234 C33 C34 single 1.390 0.020
234 H33 C33 single 1.083 0.020
234 C34 C35 double 1.390 0.020
234 H34 C34 single 1.083 0.020
234 C35 C36 single 1.390 0.020
234 H35 C35 single 1.083 0.020
234 C36 C37 double 1.487 0.020
234 O14 C36 single 1.362 0.020
234 C38 C37 single 1.500 0.020
234 O11 C38 deloc 1.220 0.020
234 O4 C38 deloc 1.454 0.020
234 C39 O4 single 1.426 0.020
234 H391 C39 single 1.059 0.020
234 H392 C39 single 1.059 0.020
234 H393 C39 single 1.059 0.020
234 H14 O14 single 0.967 0.020
234 O3 C40 single 1.426 0.020
234 C40 C41 single 1.510 0.020
234 H401 C40 single 1.092 0.020
234 H402 C40 single 1.092 0.020
234 H41 C41 single 1.077 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
234 F1 C1 C6 120.000 3.000
234 F1 C1 C2 120.000 3.000
234 C6 C1 C2 120.000 3.000
234 C1 C6 H6 120.000 3.000
234 C1 C6 C5 120.000 3.000
234 H6 C6 C5 120.000 3.000
234 C6 C5 H5 120.000 3.000
234 C6 C5 C4 120.000 3.000
234 H5 C5 C4 120.000 3.000
234 C5 C4 C3 120.000 3.000
234 C5 C4 C8 120.000 3.000
234 C3 C4 C8 120.000 3.000
234 C4 C3 H3 120.000 3.000
234 C4 C3 C2 120.000 3.000
234 H3 C3 C2 120.000 3.000
234 C3 C2 C7 120.000 3.000
234 C3 C2 C1 120.000 3.000
234 C7 C2 C1 120.000 3.000
234 C2 C7 C15 126.000 3.000
234 C2 C7 O12 126.000 3.000
234 C15 C7 O12 108.000 3.000
234 C7 C15 H15 126.000 3.000
234 C7 C15 C14 108.000 3.000
234 H15 C15 C14 126.000 3.000
234 C15 C14 C16 126.000 3.000
234 C15 C14 N13 108.000 3.000
234 C16 C14 N13 126.000 3.000
234 C14 C16 O2 120.000 3.000
234 C14 C16 O1 120.000 3.000
234 O2 C16 O1 123.000 3.000
234 C14 N13 O12 108.000 3.000
234 N13 O12 C7 120.000 3.000
234 C4 C8 H8 120.000 3.000
234 C4 C8 C41 120.000 3.000
234 H8 C8 C41 120.000 3.000
234 C8 C41 H41 120.000 3.000
234 C8 C41 C40 120.000 3.000
234 H41 C41 C40 120.000 3.000
234 C41 C40 H401 109.470 3.000
234 C41 C40 H402 109.470 3.000
234 C41 C40 O3 109.500 3.000
234 H401 C40 H402 107.900 3.000
234 H401 C40 O3 109.470 3.000
234 H402 C40 O3 109.470 3.000
234 C40 O3 C32 120.000 3.000
234 O3 C32 C37 120.000 3.000
234 O3 C32 C33 120.000 3.000
234 C37 C32 C33 120.000 3.000
234 C32 C37 C38 120.000 3.000
234 C32 C37 C36 120.000 3.000
234 C38 C37 C36 120.000 3.000
234 C37 C38 O4 120.000 3.000
234 C37 C38 O11 120.500 3.000
234 O4 C38 O11 119.000 3.000
234 C38 O4 C39 120.000 3.000
234 O4 C39 H393 109.470 3.000
234 O4 C39 H392 109.470 3.000
234 O4 C39 H391 109.470 3.000
234 H393 C39 H392 109.470 3.000
234 H393 C39 H391 109.470 3.000
234 H392 C39 H391 109.470 3.000
234 C37 C36 O14 120.000 3.000
234 C37 C36 C35 120.000 3.000
234 O14 C36 C35 120.000 3.000
234 C36 O14 H14 109.470 3.000
234 C36 C35 H35 120.000 3.000
234 C36 C35 C34 120.000 3.000
234 H35 C35 C34 120.000 3.000
234 C35 C34 H34 120.000 3.000
234 C35 C34 C33 120.000 3.000
234 H34 C34 C33 120.000 3.000
234 C34 C33 H33 120.000 3.000
234 C34 C33 C32 120.000 3.000
234 H33 C33 C32 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
234 CONST_1 F1 C1 C2 C3 180.000 0.000 0
234 CONST_2 F1 C1 C6 C5 180.000 0.000 0
234 CONST_3 C1 C6 C5 C4 0.000 0.000 0
234 CONST_4 C6 C5 C4 C8 180.000 0.000 0
234 CONST_5 C5 C4 C3 C2 0.000 0.000 0
234 CONST_6 C4 C3 C2 C7 180.000 0.000 0
234 var_1 C3 C2 C7 C15 120.044 20.000 1
234 CONST_7 C2 C7 O12 N13 180.000 0.000 0
234 CONST_8 C2 C7 C15 C14 180.000 0.000 0
234 CONST_9 C7 C15 C14 N13 0.000 0.000 0
234 var_2 C15 C14 C16 O1 -179.715 20.000 1
234 CONST_10 C15 C14 N13 O12 0.000 0.000 0
234 CONST_11 C14 N13 O12 C7 0.000 0.000 0
234 var_3 C5 C4 C8 C41 0.059 20.000 1
234 CONST_12 C4 C8 C41 C40 -179.980 0.000 0
234 var_4 C8 C41 C40 O3 119.956 20.000 1
234 var_5 C41 C40 O3 C32 179.981 20.000 1
234 var_6 C40 O3 C32 C37 179.470 20.000 1
234 CONST_13 O3 C32 C33 C34 180.000 0.000 0
234 CONST_14 O3 C32 C37 C36 180.000 0.000 0
234 var_7 C32 C37 C38 O11 -90.232 20.000 1
234 var_8 C37 C38 O4 C39 179.997 20.000 1
234 var_9 C38 O4 C39 H391 179.992 20.000 1
234 CONST_15 C32 C37 C36 C35 0.000 0.000 0
234 var_10 C37 C36 O14 H14 90.033 20.000 1
234 CONST_16 C37 C36 C35 C34 0.000 0.000 0
234 CONST_17 C36 C35 C34 C33 0.000 0.000 0
234 CONST_18 C35 C34 C33 C32 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
234 plan-1 C1 0.020
234 plan-1 C2 0.020
234 plan-1 C6 0.020
234 plan-1 F1 0.020
234 plan-1 C3 0.020
234 plan-1 C4 0.020
234 plan-1 C5 0.020
234 plan-1 C7 0.020
234 plan-1 H3 0.020
234 plan-1 C8 0.020
234 plan-1 H5 0.020
234 plan-1 H6 0.020
234 plan-1 H8 0.020
234 plan-2 C7 0.020
234 plan-2 C2 0.020
234 plan-2 O12 0.020
234 plan-2 C15 0.020
234 plan-2 N13 0.020
234 plan-2 C14 0.020
234 plan-2 C16 0.020
234 plan-2 H15 0.020
234 plan-3 C16 0.020
234 plan-3 C14 0.020
234 plan-3 O1 0.020
234 plan-3 O2 0.020
234 plan-4 C8 0.020
234 plan-4 C4 0.020
234 plan-4 C41 0.020
234 plan-4 H8 0.020
234 plan-4 C40 0.020
234 plan-4 H41 0.020
234 plan-5 C32 0.020
234 plan-5 C33 0.020
234 plan-5 C37 0.020
234 plan-5 O3 0.020
234 plan-5 C34 0.020
234 plan-5 C35 0.020
234 plan-5 C36 0.020
234 plan-5 H33 0.020
234 plan-5 H34 0.020
234 plan-5 H35 0.020
234 plan-5 O14 0.020
234 plan-5 C38 0.020
234 plan-6 C38 0.020
234 plan-6 C37 0.020
234 plan-6 O11 0.020
234 plan-6 O4 0.020
# ------------------------------------------------------
|
