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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
708 708 '"3-[(E)-2-(2-chloro-4-{[3-{[(R)-(2,6' non-polymer 64 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_708
#
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
708 CL13 CL CL 0.000 0.000 0.000 0.000
708 C12 C CR6 0.000 -1.329 0.882 0.683
708 C14 C CR16 0.000 -2.097 1.709 -0.119
708 H14 H H 0.000 -1.868 1.804 -1.174
708 C15 C CR16 0.000 -3.155 2.411 0.425
708 H15 H H 0.000 -3.754 3.061 -0.202
708 C16 C CR16 0.000 -3.451 2.286 1.769
708 H16 H H 0.000 -4.280 2.837 2.195
708 C17 C CR6 0.000 -2.687 1.457 2.572
708 CL18 CL CL 0.000 -3.058 1.300 4.260
708 C11 C CR6 0.000 -1.628 0.753 2.028
708 S9 S ST 0.000 -0.628 -0.332 3.077
708 HS9 H H 0.000 0.368 -0.070 2.397
708 O10 O OH1 0.000 -0.284 0.949 4.074
708 HO10 H H 0.000 -0.621 1.836 3.868
708 C8 C CH2 0.000 -1.003 -1.728 1.988
708 H8 H H 0.000 -0.138 -2.393 1.939
708 H8A H H 0.000 -1.233 -1.357 0.988
708 C7 C CR5 0.000 -2.188 -2.484 2.531
708 N6 N NRD5 0.000 -2.162 -3.480 3.368
708 O5 O O2 0.000 -3.276 -3.883 3.617
708 C4 C CR5 0.000 -4.210 -3.185 2.957
708 C2 C CH1 0.000 -5.701 -3.399 3.011
708 H2 H H 0.000 -6.200 -2.668 2.359
708 C1 C CH3 0.000 -6.190 -3.216 4.449
708 H1B H H 0.000 -7.239 -3.365 4.489
708 H1A H H 0.000 -5.711 -3.921 5.079
708 H1 H H 0.000 -5.961 -2.236 4.780
708 C3 C CH3 0.000 -6.031 -4.815 2.536
708 H3B H H 0.000 -7.079 -4.966 2.574
708 H3A H H 0.000 -5.693 -4.942 1.540
708 H3 H H 0.000 -5.550 -5.520 3.163
708 C19 C CR5 0.000 -3.551 -2.251 2.231
708 C20 C CH2 0.000 -4.133 -1.209 1.312
708 H20 H H 0.000 -3.484 -0.331 1.300
708 H20A H H 0.000 -5.125 -0.923 1.669
708 O21 O O2 0.000 -4.237 -1.744 -0.010
708 C22 C CR6 0.000 -4.748 -0.926 -0.968
708 C39 C CR16 0.000 -5.134 0.367 -0.640
708 H39 H H 0.000 -5.024 0.723 0.377
708 C37 C CR6 0.000 -5.657 1.198 -1.609
708 CL38 CL CL 0.000 -6.145 2.813 -1.197
708 C23 C CR16 0.000 -4.876 -1.385 -2.273
708 H23 H H 0.000 -4.568 -2.392 -2.525
708 C24 C CR16 0.000 -5.393 -0.561 -3.248
708 H24 H H 0.000 -5.493 -0.920 -4.264
708 C25 C CR6 0.000 -5.788 0.740 -2.923
708 C26 C C1 0.000 -6.341 1.626 -3.963
708 H26 H H 0.000 -6.646 2.627 -3.711
708 C27 C C1 0.000 -6.465 1.184 -5.224
708 H27 H H 0.000 -6.161 0.182 -5.477
708 C28 C CR6 0.000 -7.018 2.070 -6.265
708 C29 C CR16 0.000 -7.419 3.370 -5.937
708 H29 H H 0.000 -7.327 3.723 -4.918
708 C30 C CR16 0.000 -7.930 4.203 -6.912
708 H30 H H 0.000 -8.229 5.212 -6.656
708 C31 C CR16 0.000 -8.063 3.756 -8.212
708 H31 H H 0.000 -8.472 4.413 -8.970
708 C32 C CR6 0.000 -7.672 2.458 -8.552
708 C33 C CR16 0.000 -7.149 1.613 -7.575
708 H33 H H 0.000 -6.845 0.606 -7.833
708 C34 C C 0.000 -7.816 1.982 -9.944
708 O36 O OC -0.500 -8.285 2.742 -10.820
708 O35 O OC -0.500 -7.466 0.820 -10.246
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
708 CL13 n/a C12 START
708 C12 CL13 C11 .
708 C14 C12 C15 .
708 H14 C14 . .
708 C15 C14 C16 .
708 H15 C15 . .
708 C16 C15 C17 .
708 H16 C16 . .
708 C17 C16 CL18 .
708 CL18 C17 . .
708 C11 C12 S9 .
708 S9 C11 C8 .
708 HS9 S9 . .
708 O10 S9 HO10 .
708 HO10 O10 . .
708 C8 S9 C7 .
708 H8 C8 . .
708 H8A C8 . .
708 C7 C8 C19 .
708 N6 C7 O5 .
708 O5 N6 C4 .
708 C4 O5 C2 .
708 C2 C4 C3 .
708 H2 C2 . .
708 C1 C2 H1 .
708 H1B C1 . .
708 H1A C1 . .
708 H1 C1 . .
708 C3 C2 H3 .
708 H3B C3 . .
708 H3A C3 . .
708 H3 C3 . .
708 C19 C7 C20 .
708 C20 C19 O21 .
708 H20 C20 . .
708 H20A C20 . .
708 O21 C20 C22 .
708 C22 O21 C23 .
708 C39 C22 C37 .
708 H39 C39 . .
708 C37 C39 CL38 .
708 CL38 C37 . .
708 C23 C22 C24 .
708 H23 C23 . .
708 C24 C23 C25 .
708 H24 C24 . .
708 C25 C24 C26 .
708 C26 C25 C27 .
708 H26 C26 . .
708 C27 C26 C28 .
708 H27 C27 . .
708 C28 C27 C29 .
708 C29 C28 C30 .
708 H29 C29 . .
708 C30 C29 C31 .
708 H30 C30 . .
708 C31 C30 C32 .
708 H31 C31 . .
708 C32 C31 C34 .
708 C33 C32 H33 .
708 H33 C33 . .
708 C34 C32 O35 .
708 O36 C34 . .
708 O35 C34 . END
708 C37 C25 . ADD
708 C28 C33 . ADD
708 C19 C4 . ADD
708 C11 C17 . 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
708 CL38 C37 single 1.795 0.020
708 C37 C25 double 1.487 0.020
708 C37 C39 single 1.390 0.020
708 C26 C25 single 1.480 0.020
708 C25 C24 single 1.390 0.020
708 C27 C26 double 1.330 0.020
708 H26 C26 single 1.077 0.020
708 C28 C27 single 1.480 0.020
708 H27 C27 single 1.077 0.020
708 C28 C33 double 1.390 0.020
708 C29 C28 single 1.390 0.020
708 C33 C32 single 1.390 0.020
708 H33 C33 single 1.083 0.020
708 C34 C32 single 1.500 0.020
708 C32 C31 double 1.390 0.020
708 O35 C34 deloc 1.250 0.020
708 O36 C34 deloc 1.250 0.020
708 C31 C30 single 1.390 0.020
708 H31 C31 single 1.083 0.020
708 C30 C29 double 1.390 0.020
708 H30 C30 single 1.083 0.020
708 H29 C29 single 1.083 0.020
708 C24 C23 double 1.390 0.020
708 H24 C24 single 1.083 0.020
708 C23 C22 single 1.390 0.020
708 H23 C23 single 1.083 0.020
708 C39 C22 double 1.390 0.020
708 H39 C39 single 1.083 0.020
708 C22 O21 single 1.370 0.020
708 O21 C20 single 1.426 0.020
708 C20 C19 single 1.510 0.020
708 H20 C20 single 1.092 0.020
708 H20A C20 single 1.092 0.020
708 C19 C4 double 1.490 0.020
708 C19 C7 single 1.490 0.020
708 C2 C4 single 1.480 0.020
708 C4 O5 single 1.370 0.020
708 C1 C2 single 1.524 0.020
708 C3 C2 single 1.524 0.020
708 H2 C2 single 1.099 0.020
708 H3 C3 single 1.059 0.020
708 H3A C3 single 1.059 0.020
708 H3B C3 single 1.059 0.020
708 H1 C1 single 1.059 0.020
708 H1A C1 single 1.059 0.020
708 H1B C1 single 1.059 0.020
708 C7 C8 single 1.510 0.020
708 N6 C7 double 1.350 0.020
708 O5 N6 single 1.337 0.020
708 C8 S9 single 1.662 0.020
708 H8 C8 single 1.092 0.020
708 H8A C8 single 1.092 0.020
708 S9 C11 single 1.595 0.020
708 O10 S9 single 1.635 0.020
708 HO10 O10 single 0.967 0.020
708 C11 C17 double 1.487 0.020
708 C11 C12 single 1.487 0.020
708 C17 C16 single 1.390 0.020
708 CL18 C17 single 1.795 0.020
708 C16 C15 double 1.390 0.020
708 H16 C16 single 1.083 0.020
708 C15 C14 single 1.390 0.020
708 H15 C15 single 1.083 0.020
708 C14 C12 double 1.390 0.020
708 H14 C14 single 1.083 0.020
708 C12 CL13 single 1.795 0.020
708 HS9 S9 single 1.234 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
708 CL13 C12 C14 120.000 3.000
708 CL13 C12 C11 120.000 3.000
708 C14 C12 C11 120.000 3.000
708 C12 C14 H14 120.000 3.000
708 C12 C14 C15 120.000 3.000
708 H14 C14 C15 120.000 3.000
708 C14 C15 H15 120.000 3.000
708 C14 C15 C16 120.000 3.000
708 H15 C15 C16 120.000 3.000
708 C15 C16 H16 120.000 3.000
708 C15 C16 C17 120.000 3.000
708 H16 C16 C17 120.000 3.000
708 C16 C17 CL18 120.000 3.000
708 C16 C17 C11 120.000 3.000
708 CL18 C17 C11 120.000 3.000
708 C12 C11 S9 120.000 3.000
708 C12 C11 C17 120.000 3.000
708 S9 C11 C17 120.000 3.000
708 C11 S9 HS9 109.500 3.000
708 C11 S9 O10 109.500 3.000
708 C11 S9 C8 109.500 3.000
708 HS9 S9 O10 109.500 3.000
708 HS9 S9 C8 109.500 3.000
708 O10 S9 C8 109.500 3.000
708 S9 O10 HO10 120.000 3.000
708 S9 C8 H8 109.500 3.000
708 S9 C8 H8A 109.500 3.000
708 S9 C8 C7 109.500 3.000
708 H8 C8 H8A 107.900 3.000
708 H8 C8 C7 109.470 3.000
708 H8A C8 C7 109.470 3.000
708 C8 C7 N6 126.000 3.000
708 C8 C7 C19 126.000 3.000
708 N6 C7 C19 108.000 3.000
708 C7 N6 O5 108.000 3.000
708 N6 O5 C4 120.000 3.000
708 O5 C4 C2 108.000 3.000
708 O5 C4 C19 108.000 3.000
708 C2 C4 C19 126.000 3.000
708 C4 C2 H2 109.470 3.000
708 C4 C2 C1 109.470 3.000
708 C4 C2 C3 109.470 3.000
708 H2 C2 C1 108.340 3.000
708 H2 C2 C3 108.340 3.000
708 C1 C2 C3 111.000 3.000
708 C2 C1 H1B 109.470 3.000
708 C2 C1 H1A 109.470 3.000
708 C2 C1 H1 109.470 3.000
708 H1B C1 H1A 109.470 3.000
708 H1B C1 H1 109.470 3.000
708 H1A C1 H1 109.470 3.000
708 C2 C3 H3B 109.470 3.000
708 C2 C3 H3A 109.470 3.000
708 C2 C3 H3 109.470 3.000
708 H3B C3 H3A 109.470 3.000
708 H3B C3 H3 109.470 3.000
708 H3A C3 H3 109.470 3.000
708 C7 C19 C20 126.000 3.000
708 C7 C19 C4 108.000 3.000
708 C20 C19 C4 126.000 3.000
708 C19 C20 H20 109.470 3.000
708 C19 C20 H20A 109.470 3.000
708 C19 C20 O21 109.500 3.000
708 H20 C20 H20A 107.900 3.000
708 H20 C20 O21 109.470 3.000
708 H20A C20 O21 109.470 3.000
708 C20 O21 C22 120.000 3.000
708 O21 C22 C39 120.000 3.000
708 O21 C22 C23 120.000 3.000
708 C39 C22 C23 120.000 3.000
708 C22 C39 H39 120.000 3.000
708 C22 C39 C37 120.000 3.000
708 H39 C39 C37 120.000 3.000
708 C39 C37 CL38 120.000 3.000
708 C39 C37 C25 120.000 3.000
708 CL38 C37 C25 120.000 3.000
708 C22 C23 H23 120.000 3.000
708 C22 C23 C24 120.000 3.000
708 H23 C23 C24 120.000 3.000
708 C23 C24 H24 120.000 3.000
708 C23 C24 C25 120.000 3.000
708 H24 C24 C25 120.000 3.000
708 C24 C25 C26 120.000 3.000
708 C24 C25 C37 120.000 3.000
708 C26 C25 C37 120.000 3.000
708 C25 C26 H26 120.000 3.000
708 C25 C26 C27 120.000 3.000
708 H26 C26 C27 120.000 3.000
708 C26 C27 H27 120.000 3.000
708 C26 C27 C28 120.000 3.000
708 H27 C27 C28 120.000 3.000
708 C27 C28 C29 120.000 3.000
708 C27 C28 C33 120.000 3.000
708 C29 C28 C33 120.000 3.000
708 C28 C29 H29 120.000 3.000
708 C28 C29 C30 120.000 3.000
708 H29 C29 C30 120.000 3.000
708 C29 C30 H30 120.000 3.000
708 C29 C30 C31 120.000 3.000
708 H30 C30 C31 120.000 3.000
708 C30 C31 H31 120.000 3.000
708 C30 C31 C32 120.000 3.000
708 H31 C31 C32 120.000 3.000
708 C31 C32 C33 120.000 3.000
708 C31 C32 C34 120.000 3.000
708 C33 C32 C34 120.000 3.000
708 C32 C33 H33 120.000 3.000
708 C32 C33 C28 120.000 3.000
708 H33 C33 C28 120.000 3.000
708 C32 C34 O36 120.000 3.000
708 C32 C34 O35 120.000 3.000
708 O36 C34 O35 123.000 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
708 CONST_1 CL13 C12 C14 C15 180.000 0.000 0
708 CONST_2 C12 C14 C15 C16 0.000 0.000 0
708 CONST_3 C14 C15 C16 C17 0.000 0.000 0
708 CONST_4 C15 C16 C17 CL18 180.000 0.000 0
708 CONST_5 CL13 C12 C11 S9 0.000 0.000 0
708 CONST_6 C12 C11 C17 C16 0.000 0.000 0
708 var_1 C12 C11 S9 C8 -57.330 20.000 1
708 var_2 C11 S9 O10 HO10 -2.014 20.000 1
708 var_3 C11 S9 C8 C7 -94.547 20.000 1
708 var_4 S9 C8 C7 C19 89.998 20.000 2
708 CONST_7 C8 C7 N6 O5 180.000 0.000 0
708 CONST_8 C7 N6 O5 C4 0.000 0.000 0
708 CONST_9 N6 O5 C4 C2 180.000 0.000 0
708 var_5 O5 C4 C2 C3 -59.923 20.000 1
708 var_6 C4 C2 C1 H1 59.924 20.000 3
708 var_7 C4 C2 C3 H3 59.959 20.000 3
708 CONST_10 C8 C7 C19 C20 0.000 0.000 0
708 CONST_11 C7 C19 C4 O5 0.000 0.000 0
708 var_8 C7 C19 C20 O21 89.920 20.000 2
708 var_9 C19 C20 O21 C22 179.980 20.000 1
708 var_10 C20 O21 C22 C23 -179.990 20.000 1
708 CONST_12 O21 C22 C39 C37 180.000 0.000 0
708 CONST_13 C22 C39 C37 CL38 180.000 0.000 0
708 CONST_14 C39 C37 C25 C24 0.000 0.000 0
708 CONST_15 O21 C22 C23 C24 180.000 0.000 0
708 CONST_16 C22 C23 C24 C25 0.000 0.000 0
708 CONST_17 C23 C24 C25 C26 180.000 0.000 0
708 var_11 C24 C25 C26 C27 -0.034 20.000 1
708 CONST_18 C25 C26 C27 C28 179.996 0.000 0
708 var_12 C26 C27 C28 C29 -0.211 20.000 1
708 CONST_19 C27 C28 C33 C32 180.000 0.000 0
708 CONST_20 C27 C28 C29 C30 180.000 0.000 0
708 CONST_21 C28 C29 C30 C31 0.000 0.000 0
708 CONST_22 C29 C30 C31 C32 0.000 0.000 0
708 CONST_23 C30 C31 C32 C34 180.000 0.000 0
708 CONST_24 C31 C32 C33 C28 0.000 0.000 0
708 var_13 C31 C32 C34 O35 -179.969 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
708 chir_01 C2 C4 C3 C1 negativ
708 chir_02 S9 C8 O10 C11 positiv
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
708 plan-1 C37 0.020
708 plan-1 CL38 0.020
708 plan-1 C25 0.020
708 plan-1 C39 0.020
708 plan-1 C24 0.020
708 plan-1 C23 0.020
708 plan-1 C22 0.020
708 plan-1 C26 0.020
708 plan-1 H24 0.020
708 plan-1 H23 0.020
708 plan-1 H39 0.020
708 plan-1 O21 0.020
708 plan-1 H26 0.020
708 plan-2 C26 0.020
708 plan-2 C25 0.020
708 plan-2 C27 0.020
708 plan-2 H26 0.020
708 plan-2 C28 0.020
708 plan-2 H27 0.020
708 plan-3 C28 0.020
708 plan-3 C27 0.020
708 plan-3 C33 0.020
708 plan-3 C29 0.020
708 plan-3 C32 0.020
708 plan-3 C31 0.020
708 plan-3 C30 0.020
708 plan-3 H33 0.020
708 plan-3 C34 0.020
708 plan-3 H31 0.020
708 plan-3 H30 0.020
708 plan-3 H29 0.020
708 plan-3 H27 0.020
708 plan-4 C34 0.020
708 plan-4 C32 0.020
708 plan-4 O36 0.020
708 plan-4 O35 0.020
708 plan-5 C19 0.020
708 plan-5 C20 0.020
708 plan-5 C4 0.020
708 plan-5 C7 0.020
708 plan-5 N6 0.020
708 plan-5 O5 0.020
708 plan-5 C2 0.020
708 plan-5 C8 0.020
708 plan-6 C11 0.020
708 plan-6 S9 0.020
708 plan-6 C17 0.020
708 plan-6 C12 0.020
708 plan-6 C16 0.020
708 plan-6 C15 0.020
708 plan-6 C14 0.020
708 plan-6 CL18 0.020
708 plan-6 H16 0.020
708 plan-6 H15 0.020
708 plan-6 H14 0.020
708 plan-6 CL13 0.020
# ------------------------------------------------------
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