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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
CBP CBP '2-{4-[4-(4-CHLORO-PHENOXY)-BENZENESU' non-polymer 48 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CBP
#
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
CBP CL28 CL CL 0.000 0.000 0.000 0.000
CBP C25 C CR6 0.000 -1.509 0.100 -0.855
CBP C24 C CR16 0.000 -2.702 0.077 -0.154
CBP H241 H H 0.000 -2.694 -0.003 0.926
CBP C23 C CR16 0.000 -3.903 0.156 -0.832
CBP H231 H H 0.000 -4.837 0.139 -0.284
CBP C26 C CR16 0.000 -1.515 0.201 -2.233
CBP H261 H H 0.000 -0.580 0.223 -2.778
CBP C27 C CR16 0.000 -2.713 0.273 -2.916
CBP H271 H H 0.000 -2.718 0.342 -3.997
CBP C22 C CR6 0.000 -3.912 0.257 -2.215
CBP O21 O O2 0.000 -5.092 0.334 -2.884
CBP C18 C CR6 0.000 -6.070 0.420 -1.946
CBP C17 C CR16 0.000 -6.728 -0.725 -1.520
CBP H171 H H 0.000 -6.462 -1.688 -1.936
CBP C16 C CR16 0.000 -7.722 -0.635 -0.567
CBP H161 H H 0.000 -8.235 -1.528 -0.235
CBP C19 C CR16 0.000 -6.415 1.653 -1.411
CBP H191 H H 0.000 -5.901 2.548 -1.739
CBP C20 C CR16 0.000 -7.412 1.739 -0.461
CBP H201 H H 0.000 -7.686 2.702 -0.048
CBP C15 C CR6 0.000 -8.062 0.595 -0.035
CBP S12 S ST 0.000 -9.332 0.706 1.181
CBP O13 O OS 0.000 -10.138 -0.429 0.901
CBP O14 O OS 0.000 -9.813 2.033 1.014
CBP C6 C CT 0.000 -8.427 0.514 2.741
CBP C5 C CH2 0.000 -7.614 -0.781 2.707
CBP HC51 H H 0.000 -7.033 -0.869 3.628
CBP HC52 H H 0.000 -6.936 -0.762 1.852
CBP C3 C C 0.000 -8.548 -1.957 2.585
CBP O4 O O 0.000 -9.746 -1.788 2.648
CBP N2 N NH1 0.000 -8.049 -3.196 2.408
CBP HN21 H H 0.000 -7.050 -3.336 2.355
CBP O1 O OH1 0.000 -8.926 -4.302 2.294
CBP HO1I H H 0.000 -8.573 -5.198 2.166
CBP C11 C CH2 0.000 -7.487 1.707 2.944
CBP H111 H H 0.000 -8.051 2.638 2.863
CBP H112 H H 0.000 -6.703 1.691 2.184
CBP C10 C CH2 0.000 -6.854 1.612 4.334
CBP H101 H H 0.000 -6.163 2.446 4.473
CBP H102 H H 0.000 -6.307 0.671 4.417
CBP O9 O O2 0.000 -7.870 1.663 5.333
CBP C8 C CH2 0.000 -8.640 0.467 5.226
CBP HC81 H H 0.000 -9.338 0.411 6.064
CBP HC82 H H 0.000 -7.971 -0.396 5.253
CBP C7 C CH2 0.000 -9.419 0.468 3.909
CBP HC72 H H 0.000 -10.072 1.343 3.869
CBP HC71 H H 0.000 -10.024 -0.439 3.839
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
CBP CL28 n/a C25 START
CBP C25 CL28 C26 .
CBP C24 C25 C23 .
CBP H241 C24 . .
CBP C23 C24 H231 .
CBP H231 C23 . .
CBP C26 C25 C27 .
CBP H261 C26 . .
CBP C27 C26 C22 .
CBP H271 C27 . .
CBP C22 C27 O21 .
CBP O21 C22 C18 .
CBP C18 O21 C19 .
CBP C17 C18 C16 .
CBP H171 C17 . .
CBP C16 C17 H161 .
CBP H161 C16 . .
CBP C19 C18 C20 .
CBP H191 C19 . .
CBP C20 C19 C15 .
CBP H201 C20 . .
CBP C15 C20 S12 .
CBP S12 C15 C6 .
CBP O13 S12 . .
CBP O14 S12 . .
CBP C6 S12 C11 .
CBP C5 C6 C3 .
CBP HC51 C5 . .
CBP HC52 C5 . .
CBP C3 C5 N2 .
CBP O4 C3 . .
CBP N2 C3 O1 .
CBP HN21 N2 . .
CBP O1 N2 HO1I .
CBP HO1I O1 . .
CBP C11 C6 C10 .
CBP H111 C11 . .
CBP H112 C11 . .
CBP C10 C11 O9 .
CBP H101 C10 . .
CBP H102 C10 . .
CBP O9 C10 C8 .
CBP C8 O9 C7 .
CBP HC81 C8 . .
CBP HC82 C8 . .
CBP C7 C8 HC71 .
CBP HC72 C7 . .
CBP HC71 C7 . END
CBP C6 C7 . ADD
CBP C15 C16 . ADD
CBP C22 C23 . 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
CBP O1 N2 single 1.392 0.020
CBP HO1I O1 single 0.967 0.020
CBP N2 C3 single 1.330 0.020
CBP HN21 N2 single 1.010 0.020
CBP O4 C3 double 1.220 0.020
CBP C3 C5 single 1.510 0.020
CBP C5 C6 single 1.524 0.020
CBP HC51 C5 single 1.092 0.020
CBP HC52 C5 single 1.092 0.020
CBP C6 C7 single 1.524 0.020
CBP C11 C6 single 1.524 0.020
CBP C6 S12 single 1.662 0.020
CBP C7 C8 single 1.524 0.020
CBP HC71 C7 single 1.092 0.020
CBP HC72 C7 single 1.092 0.020
CBP C8 O9 single 1.426 0.020
CBP HC81 C8 single 1.092 0.020
CBP HC82 C8 single 1.092 0.020
CBP O9 C10 single 1.426 0.020
CBP C10 C11 single 1.524 0.020
CBP H101 C10 single 1.092 0.020
CBP H102 C10 single 1.092 0.020
CBP H111 C11 single 1.092 0.020
CBP H112 C11 single 1.092 0.020
CBP O13 S12 double 1.436 0.020
CBP O14 S12 double 1.436 0.020
CBP S12 C15 single 1.595 0.020
CBP C15 C16 double 1.390 0.020
CBP C15 C20 single 1.390 0.020
CBP C16 C17 single 1.390 0.020
CBP H161 C16 single 1.083 0.020
CBP C17 C18 double 1.390 0.020
CBP H171 C17 single 1.083 0.020
CBP C19 C18 single 1.390 0.020
CBP C18 O21 single 1.370 0.020
CBP C20 C19 double 1.390 0.020
CBP H191 C19 single 1.083 0.020
CBP H201 C20 single 1.083 0.020
CBP O21 C22 single 1.370 0.020
CBP C22 C23 double 1.390 0.020
CBP C22 C27 single 1.390 0.020
CBP C23 C24 single 1.390 0.020
CBP H231 C23 single 1.083 0.020
CBP C24 C25 double 1.390 0.020
CBP H241 C24 single 1.083 0.020
CBP C26 C25 single 1.390 0.020
CBP C25 CL28 single 1.795 0.020
CBP C27 C26 double 1.390 0.020
CBP H261 C26 single 1.083 0.020
CBP H271 C27 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
CBP CL28 C25 C24 120.000 3.000
CBP CL28 C25 C26 120.000 3.000
CBP C24 C25 C26 120.000 3.000
CBP C25 C24 H241 120.000 3.000
CBP C25 C24 C23 120.000 3.000
CBP H241 C24 C23 120.000 3.000
CBP C24 C23 H231 120.000 3.000
CBP C24 C23 C22 120.000 3.000
CBP H231 C23 C22 120.000 3.000
CBP C25 C26 H261 120.000 3.000
CBP C25 C26 C27 120.000 3.000
CBP H261 C26 C27 120.000 3.000
CBP C26 C27 H271 120.000 3.000
CBP C26 C27 C22 120.000 3.000
CBP H271 C27 C22 120.000 3.000
CBP C27 C22 O21 120.000 3.000
CBP C27 C22 C23 120.000 3.000
CBP O21 C22 C23 120.000 3.000
CBP C22 O21 C18 120.000 3.000
CBP O21 C18 C17 120.000 3.000
CBP O21 C18 C19 120.000 3.000
CBP C17 C18 C19 120.000 3.000
CBP C18 C17 H171 120.000 3.000
CBP C18 C17 C16 120.000 3.000
CBP H171 C17 C16 120.000 3.000
CBP C17 C16 H161 120.000 3.000
CBP C17 C16 C15 120.000 3.000
CBP H161 C16 C15 120.000 3.000
CBP C18 C19 H191 120.000 3.000
CBP C18 C19 C20 120.000 3.000
CBP H191 C19 C20 120.000 3.000
CBP C19 C20 H201 120.000 3.000
CBP C19 C20 C15 120.000 3.000
CBP H201 C20 C15 120.000 3.000
CBP C20 C15 S12 120.000 3.000
CBP C20 C15 C16 120.000 3.000
CBP S12 C15 C16 120.000 3.000
CBP C15 S12 O13 109.500 3.000
CBP C15 S12 O14 109.500 3.000
CBP C15 S12 C6 109.500 3.000
CBP O13 S12 O14 109.500 3.000
CBP O13 S12 C6 109.500 3.000
CBP O14 S12 C6 109.500 3.000
CBP S12 C6 C5 109.500 3.000
CBP S12 C6 C11 109.500 3.000
CBP S12 C6 C7 109.500 3.000
CBP C5 C6 C11 111.000 3.000
CBP C5 C6 C7 111.000 3.000
CBP C11 C6 C7 111.000 3.000
CBP C6 C5 HC51 109.470 3.000
CBP C6 C5 HC52 109.470 3.000
CBP C6 C5 C3 109.470 3.000
CBP HC51 C5 HC52 107.900 3.000
CBP HC51 C5 C3 109.470 3.000
CBP HC52 C5 C3 109.470 3.000
CBP C5 C3 O4 120.500 3.000
CBP C5 C3 N2 116.500 3.000
CBP O4 C3 N2 123.000 3.000
CBP C3 N2 HN21 120.000 3.000
CBP C3 N2 O1 120.000 3.000
CBP HN21 N2 O1 120.200 3.000
CBP N2 O1 HO1I 120.000 3.000
CBP C6 C11 H111 109.470 3.000
CBP C6 C11 H112 109.470 3.000
CBP C6 C11 C10 111.000 3.000
CBP H111 C11 H112 107.900 3.000
CBP H111 C11 C10 109.470 3.000
CBP H112 C11 C10 109.470 3.000
CBP C11 C10 H101 109.470 3.000
CBP C11 C10 H102 109.470 3.000
CBP C11 C10 O9 109.470 3.000
CBP H101 C10 H102 107.900 3.000
CBP H101 C10 O9 109.470 3.000
CBP H102 C10 O9 109.470 3.000
CBP C10 O9 C8 111.800 3.000
CBP O9 C8 HC81 109.470 3.000
CBP O9 C8 HC82 109.470 3.000
CBP O9 C8 C7 109.470 3.000
CBP HC81 C8 HC82 107.900 3.000
CBP HC81 C8 C7 109.470 3.000
CBP HC82 C8 C7 109.470 3.000
CBP C8 C7 HC72 109.470 3.000
CBP C8 C7 HC71 109.470 3.000
CBP C8 C7 C6 111.000 3.000
CBP HC72 C7 HC71 107.900 3.000
CBP HC72 C7 C6 109.470 3.000
CBP HC71 C7 C6 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
CBP CONST_1 CL28 C25 C24 C23 180.000 0.000 0
CBP CONST_2 C25 C24 C23 C22 0.000 0.000 0
CBP CONST_3 CL28 C25 C26 C27 180.000 0.000 0
CBP CONST_4 C25 C26 C27 C22 0.000 0.000 0
CBP CONST_5 C26 C27 C22 O21 180.000 0.000 0
CBP CONST_6 C27 C22 C23 C24 0.000 0.000 0
CBP var_1 C27 C22 O21 C18 -174.538 20.000 1
CBP var_2 C22 O21 C18 C19 85.261 20.000 1
CBP CONST_7 O21 C18 C17 C16 180.000 0.000 0
CBP CONST_8 C18 C17 C16 C15 0.000 0.000 0
CBP CONST_9 O21 C18 C19 C20 180.000 0.000 0
CBP CONST_10 C18 C19 C20 C15 0.000 0.000 0
CBP CONST_11 C19 C20 C15 S12 180.000 0.000 0
CBP CONST_12 C20 C15 C16 C17 0.000 0.000 0
CBP var_3 C20 C15 S12 C6 -90.242 20.000 1
CBP var_4 C15 S12 C6 C11 65.598 20.000 1
CBP var_5 S12 C6 C7 C8 180.000 20.000 1
CBP var_6 S12 C6 C5 C3 -62.623 20.000 1
CBP var_7 C6 C5 C3 N2 173.601 20.000 3
CBP CONST_13 C5 C3 N2 O1 180.000 0.000 0
CBP var_8 C3 N2 O1 HO1I 179.973 20.000 1
CBP var_9 S12 C6 C11 C10 180.000 20.000 1
CBP var_10 C6 C11 C10 O9 -60.000 20.000 3
CBP var_11 C11 C10 O9 C8 60.000 20.000 1
CBP var_12 C10 O9 C8 C7 -60.000 20.000 1
CBP var_13 O9 C8 C7 C6 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
CBP chir_01 C6 C5 C7 C11 negativ
CBP chir_02 S12 C6 O13 O14 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
CBP plan-1 N2 0.020
CBP plan-1 O1 0.020
CBP plan-1 C3 0.020
CBP plan-1 HN21 0.020
CBP plan-2 C3 0.020
CBP plan-2 N2 0.020
CBP plan-2 O4 0.020
CBP plan-2 C5 0.020
CBP plan-2 HN21 0.020
CBP plan-3 C15 0.020
CBP plan-3 S12 0.020
CBP plan-3 C16 0.020
CBP plan-3 C20 0.020
CBP plan-3 C17 0.020
CBP plan-3 C18 0.020
CBP plan-3 C19 0.020
CBP plan-3 H161 0.020
CBP plan-3 H171 0.020
CBP plan-3 O21 0.020
CBP plan-3 H191 0.020
CBP plan-3 H201 0.020
CBP plan-4 C22 0.020
CBP plan-4 O21 0.020
CBP plan-4 C23 0.020
CBP plan-4 C27 0.020
CBP plan-4 C24 0.020
CBP plan-4 C25 0.020
CBP plan-4 C26 0.020
CBP plan-4 H231 0.020
CBP plan-4 H241 0.020
CBP plan-4 CL28 0.020
CBP plan-4 H261 0.020
CBP plan-4 H271 0.020
# ------------------------------------------------------
|
