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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
322 322 '"[(5R)-5-(2,3-dibromo-5-ethoxy-4-hyd' non-polymer 36 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_322
#
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
322 O4 O O 0.000 0.000 0.000 0.000
322 C11 C C 0.000 -0.966 -0.563 0.469
322 N1 N N 0.000 -0.908 -1.767 1.012
322 C9 C CH2 0.000 0.375 -2.471 1.062
322 H9 H H 0.000 0.398 -3.123 1.937
322 H9A H H 0.000 1.187 -1.744 1.130
322 C10 C C 0.000 0.543 -3.298 -0.188
322 O3 O OC -0.500 1.576 -3.984 -0.350
322 O2 O OC -0.500 -0.350 -3.295 -1.064
322 C7 C CH1 0.000 -2.350 0.048 0.484
322 H7 H H 0.000 -2.359 0.976 1.072
322 S1 S S2 0.000 -3.358 -1.240 1.295
322 C8 C C 0.000 -1.996 -2.353 1.517
322 S2 S S1 0.000 -2.066 -3.903 2.241
322 C6 C CH2 0.000 -2.845 0.303 -0.941
322 H6 H H 0.000 -2.974 -0.650 -1.457
322 H6A H H 0.000 -2.111 0.909 -1.477
322 C5 C CR6 0.000 -4.163 1.033 -0.893
322 C12 C CR6 0.000 -4.184 2.409 -0.755
322 BR1 BR BR 0.000 -2.561 3.371 -0.627
322 C13 C CR6 0.000 -5.393 3.084 -0.710
322 BR2 BR BR 0.000 -5.418 4.966 -0.522
322 C14 C CR6 0.000 -6.582 2.382 -0.815
322 O5 O OH1 0.000 -7.770 3.043 -0.778
322 HO5 H H 0.000 -8.070 3.112 0.139
322 C3 C CR6 0.000 -6.559 0.996 -0.948
322 C4 C CR16 0.000 -5.347 0.326 -0.986
322 H4 H H 0.000 -5.327 -0.752 -1.089
322 O1 O O2 0.000 -7.725 0.301 -1.039
322 C2 C CH2 0.000 -7.625 -1.118 -1.173
322 H2 H H 0.000 -7.104 -1.529 -0.306
322 H2A H H 0.000 -7.067 -1.359 -2.080
322 C1 C CH3 0.000 -9.027 -1.722 -1.260
322 H1B H H 0.000 -9.535 -1.325 -2.102
322 H1A H H 0.000 -8.957 -2.776 -1.359
322 H1 H H 0.000 -9.572 -1.489 -0.381
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
322 O4 n/a C11 START
322 C11 O4 C7 .
322 N1 C11 C9 .
322 C9 N1 C10 .
322 H9 C9 . .
322 H9A C9 . .
322 C10 C9 O2 .
322 O3 C10 . .
322 O2 C10 . .
322 C7 C11 C6 .
322 H7 C7 . .
322 S1 C7 C8 .
322 C8 S1 S2 .
322 S2 C8 . .
322 C6 C7 C5 .
322 H6 C6 . .
322 H6A C6 . .
322 C5 C6 C12 .
322 C12 C5 C13 .
322 BR1 C12 . .
322 C13 C12 C14 .
322 BR2 C13 . .
322 C14 C13 C3 .
322 O5 C14 HO5 .
322 HO5 O5 . .
322 C3 C14 O1 .
322 C4 C3 H4 .
322 H4 C4 . .
322 O1 C3 C2 .
322 C2 O1 C1 .
322 H2 C2 . .
322 H2A C2 . .
322 C1 C2 H1 .
322 H1B C1 . .
322 H1A C1 . .
322 H1 C1 . END
322 C8 N1 . ADD
322 C4 C5 . 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
322 O2 C10 deloc 1.250 0.020
322 C10 C9 single 1.510 0.020
322 O3 C10 deloc 1.250 0.020
322 S2 C8 double 1.565 0.020
322 C8 S1 single 1.665 0.020
322 C8 N1 single 1.330 0.020
322 C9 N1 single 1.455 0.020
322 H9 C9 single 1.092 0.020
322 H9A C9 single 1.092 0.020
322 C4 C3 double 1.390 0.020
322 C4 C5 single 1.390 0.020
322 H4 C4 single 1.083 0.020
322 C5 C6 single 1.511 0.020
322 C12 C5 double 1.487 0.020
322 C6 C7 single 1.524 0.020
322 H6 C6 single 1.092 0.020
322 H6A C6 single 1.092 0.020
322 O1 C3 single 1.370 0.020
322 C3 C14 single 1.487 0.020
322 C1 C2 single 1.513 0.020
322 C2 O1 single 1.426 0.020
322 H2 C2 single 1.092 0.020
322 H2A C2 single 1.092 0.020
322 H1 C1 single 1.059 0.020
322 H1A C1 single 1.059 0.020
322 H1B C1 single 1.059 0.020
322 S1 C7 single 1.765 0.020
322 C7 C11 single 1.500 0.020
322 H7 C7 single 1.099 0.020
322 BR1 C12 single 1.890 0.020
322 BR2 C13 single 1.890 0.020
322 N1 C11 single 1.330 0.020
322 C11 O4 double 1.220 0.020
322 C13 C12 single 1.487 0.020
322 C14 C13 double 1.487 0.020
322 O5 C14 single 1.362 0.020
322 HO5 O5 single 0.967 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
322 O4 C11 N1 123.000 3.000
322 O4 C11 C7 120.500 3.000
322 N1 C11 C7 116.500 3.000
322 C11 N1 C9 127.000 3.000
322 C11 N1 C8 120.000 3.000
322 C9 N1 C8 127.000 3.000
322 N1 C9 H9 109.470 3.000
322 N1 C9 H9A 109.470 3.000
322 N1 C9 C10 109.500 3.000
322 H9 C9 H9A 107.900 3.000
322 H9 C9 C10 109.470 3.000
322 H9A C9 C10 109.470 3.000
322 C9 C10 O3 118.500 3.000
322 C9 C10 O2 118.500 3.000
322 O3 C10 O2 123.000 3.000
322 C11 C7 H7 108.810 3.000
322 C11 C7 S1 109.500 3.000
322 C11 C7 C6 109.470 3.000
322 H7 C7 S1 109.500 3.000
322 H7 C7 C6 108.340 3.000
322 S1 C7 C6 109.500 3.000
322 C7 S1 C8 94.240 3.000
322 S1 C8 S2 120.000 3.000
322 S1 C8 N1 120.000 3.000
322 S2 C8 N1 120.000 3.000
322 C7 C6 H6 109.470 3.000
322 C7 C6 H6A 109.470 3.000
322 C7 C6 C5 109.470 3.000
322 H6 C6 H6A 107.900 3.000
322 H6 C6 C5 109.470 3.000
322 H6A C6 C5 109.470 3.000
322 C6 C5 C12 120.000 3.000
322 C6 C5 C4 120.000 3.000
322 C12 C5 C4 120.000 3.000
322 C5 C12 BR1 120.000 3.000
322 C5 C12 C13 120.000 3.000
322 BR1 C12 C13 120.000 3.000
322 C12 C13 BR2 120.000 3.000
322 C12 C13 C14 120.000 3.000
322 BR2 C13 C14 120.000 3.000
322 C13 C14 O5 120.000 3.000
322 C13 C14 C3 120.000 3.000
322 O5 C14 C3 120.000 3.000
322 C14 O5 HO5 109.470 3.000
322 C14 C3 C4 120.000 3.000
322 C14 C3 O1 120.000 3.000
322 C4 C3 O1 120.000 3.000
322 C3 C4 H4 120.000 3.000
322 C3 C4 C5 120.000 3.000
322 H4 C4 C5 120.000 3.000
322 C3 O1 C2 120.000 3.000
322 O1 C2 H2 109.470 3.000
322 O1 C2 H2A 109.470 3.000
322 O1 C2 C1 109.470 3.000
322 H2 C2 H2A 107.900 3.000
322 H2 C2 C1 109.470 3.000
322 H2A C2 C1 109.470 3.000
322 C2 C1 H1B 109.470 3.000
322 C2 C1 H1A 109.470 3.000
322 C2 C1 H1 109.470 3.000
322 H1B C1 H1A 109.470 3.000
322 H1B C1 H1 109.470 3.000
322 H1A C1 H1 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
322 CONST_1 O4 C11 N1 C9 0.000 0.000 0
322 var_1 C11 N1 C9 C10 -90.001 20.000 1
322 var_2 N1 C9 C10 O2 0.278 20.000 3
322 var_3 O4 C11 C7 C6 60.000 20.000 3
322 var_4 C11 C7 S1 C8 0.000 20.000 1
322 var_5 C7 S1 C8 S2 180.000 20.000 1
322 CONST_2 S1 C8 N1 C11 0.000 0.000 0
322 var_6 C11 C7 C6 C5 -174.505 20.000 3
322 var_7 C7 C6 C5 C12 83.808 20.000 2
322 CONST_3 C6 C5 C12 C13 180.000 0.000 0
322 CONST_4 C5 C12 C13 C14 0.000 0.000 0
322 CONST_5 C12 C13 C14 C3 0.000 0.000 0
322 var_8 C13 C14 O5 HO5 -89.420 20.000 1
322 CONST_6 C13 C14 C3 O1 180.000 0.000 0
322 CONST_7 C14 C3 C4 C5 0.000 0.000 0
322 CONST_8 C3 C4 C5 C6 180.000 0.000 0
322 var_9 C14 C3 O1 C2 -179.989 20.000 1
322 var_10 C3 O1 C2 C1 -179.971 20.000 1
322 var_11 O1 C2 C1 H1 -59.942 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
322 chir_01 C7 C6 S1 C11 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
322 plan-1 C10 0.020
322 plan-1 C9 0.020
322 plan-1 O2 0.020
322 plan-1 O3 0.020
322 plan-2 C8 0.020
322 plan-2 N1 0.020
322 plan-2 S1 0.020
322 plan-2 S2 0.020
322 plan-3 C4 0.020
322 plan-3 C5 0.020
322 plan-3 C3 0.020
322 plan-3 H4 0.020
322 plan-3 C12 0.020
322 plan-3 C13 0.020
322 plan-3 C14 0.020
322 plan-3 C6 0.020
322 plan-3 O1 0.020
322 plan-3 BR1 0.020
322 plan-3 BR2 0.020
322 plan-3 O5 0.020
322 plan-4 N1 0.020
322 plan-4 C8 0.020
322 plan-4 C9 0.020
322 plan-4 C11 0.020
322 plan-5 C11 0.020
322 plan-5 C7 0.020
322 plan-5 N1 0.020
322 plan-5 O4 0.020
# ------------------------------------------------------
|
