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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
768 768 '(2R)-1-(2,4-dichlorophenoxy)-3-[(2E)' non-polymer 59 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_768
#
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
768 CL2 CL CL 0.000 0.000 0.000 0.000
768 C23 C CR6 0.000 -0.516 -0.135 1.652
768 C22 C CR16 0.000 0.413 -0.366 2.650
768 H22 H H 0.000 1.463 -0.458 2.402
768 C21 C CR6 0.000 0.000 -0.479 3.966
768 CL1 CL CL 0.000 1.167 -0.775 5.217
768 C20 C CR16 0.000 -1.340 -0.358 4.286
768 H20 H H 0.000 -1.660 -0.447 5.317
768 C19 C CR16 0.000 -2.270 -0.122 3.292
768 H19 H H 0.000 -3.319 -0.028 3.543
768 C18 C CR6 0.000 -1.860 -0.007 1.972
768 O2 O O2 0.000 -2.775 0.224 0.993
768 C17 C CH2 0.000 -4.141 0.339 1.396
768 H17 H H 0.000 -4.245 1.168 2.098
768 H17A H H 0.000 -4.457 -0.588 1.880
768 C16 C CH1 0.000 -5.014 0.597 0.166
768 H16 H H 0.000 -4.841 -0.193 -0.578
768 O1 O OH1 0.000 -4.679 1.866 -0.399
768 HO1 H H 0.000 -4.832 2.560 0.256
768 C15 C CH2 0.000 -6.488 0.596 0.577
768 H15 H H 0.000 -6.678 1.435 1.250
768 H15A H H 0.000 -6.721 -0.340 1.090
768 N3 N NR5 0.000 -7.329 0.723 -0.615
768 C13 C CR56 0.000 -7.775 1.919 -1.177
768 C8 C CR56 0.000 -8.544 1.593 -2.295
768 C9 C CR16 0.000 -9.121 2.601 -3.053
768 H9 H H 0.000 -9.718 2.353 -3.922
768 C10 C CR16 0.000 -8.932 3.924 -2.699
768 H10 H H 0.000 -9.382 4.710 -3.292
768 C11 C CR16 0.000 -8.169 4.246 -1.591
768 H11 H H 0.000 -8.025 5.284 -1.319
768 C12 C CR16 0.000 -7.590 3.249 -0.830
768 H12 H H 0.000 -6.993 3.505 0.037
768 N2 N NR5 0.000 -8.561 0.203 -2.401
768 C14 C CR5 0.000 -7.818 -0.314 -1.369
768 N4 N N 0.000 -7.610 -1.583 -1.142
768 HN4 H H 0.000 -7.993 -2.218 -1.724
768 C7 C CH2 0.000 -9.254 -0.572 -3.433
768 H7 H H 0.000 -8.714 -1.504 -3.612
768 H7A H H 0.000 -9.295 0.007 -4.357
768 C6 C CH2 0.000 -10.676 -0.888 -2.964
768 H6 H H 0.000 -11.214 0.045 -2.784
768 H6A H H 0.000 -10.633 -1.467 -2.039
768 N1 N NT 0.000 -11.371 -1.664 -3.999
768 C1 C CH2 0.000 -10.518 -2.747 -4.505
768 H1 H H 0.000 -10.337 -3.471 -3.708
768 H1A H H 0.000 -9.566 -2.332 -4.842
768 C2 C CH2 0.000 -11.216 -3.442 -5.677
768 H2 H H 0.000 -10.588 -4.256 -6.046
768 H2A H H 0.000 -11.384 -2.721 -6.481
768 C3 C CH2 0.000 -12.559 -4.005 -5.205
768 H3 H H 0.000 -12.389 -4.755 -4.430
768 H3A H H 0.000 -13.080 -4.464 -6.047
768 C4 C CH2 0.000 -13.409 -2.865 -4.637
768 H4 H H 0.000 -14.352 -3.267 -4.260
768 H4A H H 0.000 -13.614 -2.136 -5.423
768 C5 C CH2 0.000 -12.648 -2.187 -3.495
768 H5A H H 0.000 -12.458 -2.914 -2.703
768 H5 H H 0.000 -13.247 -1.365 -3.096
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
768 CL2 n/a C23 START
768 C23 CL2 C18 .
768 C22 C23 C21 .
768 H22 C22 . .
768 C21 C22 C20 .
768 CL1 C21 . .
768 C20 C21 C19 .
768 H20 C20 . .
768 C19 C20 H19 .
768 H19 C19 . .
768 C18 C23 O2 .
768 O2 C18 C17 .
768 C17 O2 C16 .
768 H17 C17 . .
768 H17A C17 . .
768 C16 C17 C15 .
768 H16 C16 . .
768 O1 C16 HO1 .
768 HO1 O1 . .
768 C15 C16 N3 .
768 H15 C15 . .
768 H15A C15 . .
768 N3 C15 C13 .
768 C13 N3 C8 .
768 C8 C13 N2 .
768 C9 C8 C10 .
768 H9 C9 . .
768 C10 C9 C11 .
768 H10 C10 . .
768 C11 C10 C12 .
768 H11 C11 . .
768 C12 C11 H12 .
768 H12 C12 . .
768 N2 C8 C7 .
768 C14 N2 N4 .
768 N4 C14 HN4 .
768 HN4 N4 . .
768 C7 N2 C6 .
768 H7 C7 . .
768 H7A C7 . .
768 C6 C7 N1 .
768 H6 C6 . .
768 H6A C6 . .
768 N1 C6 C1 .
768 C1 N1 C2 .
768 H1 C1 . .
768 H1A C1 . .
768 C2 C1 C3 .
768 H2 C2 . .
768 H2A C2 . .
768 C3 C2 C4 .
768 H3 C3 . .
768 H3A C3 . .
768 C4 C3 C5 .
768 H4 C4 . .
768 H4A C4 . .
768 C5 C4 H5 .
768 H5A C5 . .
768 H5 C5 . END
768 C18 C19 . ADD
768 N3 C14 . ADD
768 C13 C12 . ADD
768 N1 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
768 O1 C16 single 1.432 0.020
768 C16 C17 single 1.524 0.020
768 C15 C16 single 1.524 0.020
768 C17 O2 single 1.426 0.020
768 O2 C18 single 1.370 0.020
768 C18 C19 double 1.390 0.020
768 C18 C23 single 1.487 0.020
768 C19 C20 single 1.390 0.020
768 C20 C21 double 1.390 0.020
768 CL1 C21 single 1.795 0.020
768 C21 C22 single 1.390 0.020
768 C22 C23 double 1.390 0.020
768 C23 CL2 single 1.795 0.020
768 N3 C15 single 1.462 0.020
768 N3 C14 single 1.337 0.020
768 C13 N3 single 1.337 0.020
768 N4 C14 double 1.365 0.020
768 C14 N2 single 1.337 0.020
768 C13 C12 double 1.390 0.020
768 C8 C13 single 1.490 0.020
768 C12 C11 single 1.390 0.020
768 C11 C10 double 1.390 0.020
768 C10 C9 single 1.390 0.020
768 C9 C8 double 1.390 0.020
768 N2 C8 single 1.337 0.020
768 C7 N2 single 1.462 0.020
768 C6 C7 single 1.524 0.020
768 N1 C6 single 1.469 0.020
768 N1 C5 single 1.469 0.020
768 C1 N1 single 1.469 0.020
768 C5 C4 single 1.524 0.020
768 C4 C3 single 1.524 0.020
768 C3 C2 single 1.524 0.020
768 C2 C1 single 1.524 0.020
768 HO1 O1 single 0.967 0.020
768 H16 C16 single 1.099 0.020
768 H17 C17 single 1.092 0.020
768 H17A C17 single 1.092 0.020
768 H19 C19 single 1.083 0.020
768 H20 C20 single 1.083 0.020
768 H22 C22 single 1.083 0.020
768 H15 C15 single 1.092 0.020
768 H15A C15 single 1.092 0.020
768 HN4 N4 single 0.954 0.020
768 H12 C12 single 1.083 0.020
768 H11 C11 single 1.083 0.020
768 H10 C10 single 1.083 0.020
768 H9 C9 single 1.083 0.020
768 H7 C7 single 1.092 0.020
768 H7A C7 single 1.092 0.020
768 H6 C6 single 1.092 0.020
768 H6A C6 single 1.092 0.020
768 H5 C5 single 1.092 0.020
768 H5A C5 single 1.092 0.020
768 H4 C4 single 1.092 0.020
768 H4A C4 single 1.092 0.020
768 H3 C3 single 1.092 0.020
768 H3A C3 single 1.092 0.020
768 H2 C2 single 1.092 0.020
768 H2A C2 single 1.092 0.020
768 H1 C1 single 1.092 0.020
768 H1A C1 single 1.092 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
768 CL2 C23 C22 120.000 3.000
768 CL2 C23 C18 120.000 3.000
768 C22 C23 C18 120.000 3.000
768 C23 C22 H22 120.000 3.000
768 C23 C22 C21 120.000 3.000
768 H22 C22 C21 120.000 3.000
768 C22 C21 CL1 120.000 3.000
768 C22 C21 C20 120.000 3.000
768 CL1 C21 C20 120.000 3.000
768 C21 C20 H20 120.000 3.000
768 C21 C20 C19 120.000 3.000
768 H20 C20 C19 120.000 3.000
768 C20 C19 H19 120.000 3.000
768 C20 C19 C18 120.000 3.000
768 H19 C19 C18 120.000 3.000
768 C23 C18 O2 120.000 3.000
768 C23 C18 C19 120.000 3.000
768 O2 C18 C19 120.000 3.000
768 C18 O2 C17 120.000 3.000
768 O2 C17 H17 109.470 3.000
768 O2 C17 H17A 109.470 3.000
768 O2 C17 C16 109.470 3.000
768 H17 C17 H17A 107.900 3.000
768 H17 C17 C16 109.470 3.000
768 H17A C17 C16 109.470 3.000
768 C17 C16 H16 108.340 3.000
768 C17 C16 O1 109.470 3.000
768 C17 C16 C15 109.470 3.000
768 H16 C16 O1 109.470 3.000
768 H16 C16 C15 108.340 3.000
768 O1 C16 C15 109.470 3.000
768 C16 O1 HO1 109.470 3.000
768 C16 C15 H15 109.470 3.000
768 C16 C15 H15A 109.470 3.000
768 C16 C15 N3 109.500 3.000
768 H15 C15 H15A 107.900 3.000
768 H15 C15 N3 109.500 3.000
768 H15A C15 N3 109.500 3.000
768 C15 N3 C13 126.000 3.000
768 C15 N3 C14 126.000 3.000
768 C13 N3 C14 108.000 3.000
768 N3 C13 C8 108.000 3.000
768 N3 C13 C12 132.000 3.000
768 C8 C13 C12 120.000 3.000
768 C13 C8 C9 120.000 3.000
768 C13 C8 N2 108.000 3.000
768 C9 C8 N2 132.000 3.000
768 C8 C9 H9 120.000 3.000
768 C8 C9 C10 120.000 3.000
768 H9 C9 C10 120.000 3.000
768 C9 C10 H10 120.000 3.000
768 C9 C10 C11 120.000 3.000
768 H10 C10 C11 120.000 3.000
768 C10 C11 H11 120.000 3.000
768 C10 C11 C12 120.000 3.000
768 H11 C11 C12 120.000 3.000
768 C11 C12 H12 120.000 3.000
768 C11 C12 C13 120.000 3.000
768 H12 C12 C13 120.000 3.000
768 C8 N2 C14 108.000 3.000
768 C8 N2 C7 126.000 3.000
768 C14 N2 C7 126.000 3.000
768 N2 C14 N4 108.000 3.000
768 N2 C14 N3 108.000 3.000
768 N4 C14 N3 108.000 3.000
768 C14 N4 HN4 120.000 3.000
768 N2 C7 H7 109.500 3.000
768 N2 C7 H7A 109.500 3.000
768 N2 C7 C6 109.500 3.000
768 H7 C7 H7A 107.900 3.000
768 H7 C7 C6 109.470 3.000
768 H7A C7 C6 109.470 3.000
768 C7 C6 H6 109.470 3.000
768 C7 C6 H6A 109.470 3.000
768 C7 C6 N1 109.470 3.000
768 H6 C6 H6A 107.900 3.000
768 H6 C6 N1 109.470 3.000
768 H6A C6 N1 109.470 3.000
768 C6 N1 C1 109.470 3.000
768 C6 N1 C5 109.470 3.000
768 C1 N1 C5 109.470 3.000
768 N1 C1 H1 109.470 3.000
768 N1 C1 H1A 109.470 3.000
768 N1 C1 C2 109.470 3.000
768 H1 C1 H1A 107.900 3.000
768 H1 C1 C2 109.470 3.000
768 H1A C1 C2 109.470 3.000
768 C1 C2 H2 109.470 3.000
768 C1 C2 H2A 109.470 3.000
768 C1 C2 C3 111.000 3.000
768 H2 C2 H2A 107.900 3.000
768 H2 C2 C3 109.470 3.000
768 H2A C2 C3 109.470 3.000
768 C2 C3 H3 109.470 3.000
768 C2 C3 H3A 109.470 3.000
768 C2 C3 C4 111.000 3.000
768 H3 C3 H3A 107.900 3.000
768 H3 C3 C4 109.470 3.000
768 H3A C3 C4 109.470 3.000
768 C3 C4 H4 109.470 3.000
768 C3 C4 H4A 109.470 3.000
768 C3 C4 C5 111.000 3.000
768 H4 C4 H4A 107.900 3.000
768 H4 C4 C5 109.470 3.000
768 H4A C4 C5 109.470 3.000
768 C4 C5 H5A 109.470 3.000
768 C4 C5 H5 109.470 3.000
768 C4 C5 N1 109.470 3.000
768 H5A C5 H5 107.900 3.000
768 H5A C5 N1 109.470 3.000
768 H5 C5 N1 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
768 CONST_1 CL2 C23 C22 C21 180.000 0.000 0
768 CONST_2 C23 C22 C21 C20 0.000 0.000 0
768 CONST_3 C22 C21 C20 C19 0.000 0.000 0
768 CONST_4 C21 C20 C19 C18 0.000 0.000 0
768 CONST_5 CL2 C23 C18 O2 0.000 0.000 0
768 CONST_6 C23 C18 C19 C20 0.000 0.000 0
768 var_1 C23 C18 O2 C17 179.737 20.000 1
768 var_2 C18 O2 C17 C16 179.957 20.000 1
768 var_3 O2 C17 C16 C15 174.991 20.000 3
768 var_4 C17 C16 O1 HO1 -60.032 20.000 1
768 var_5 C17 C16 C15 N3 -174.999 20.000 3
768 var_6 C16 C15 N3 C13 -90.265 20.000 1
768 CONST_7 C15 N3 C14 N2 180.000 0.000 0
768 CONST_8 C15 N3 C13 C8 180.000 0.000 0
768 CONST_9 N3 C13 C12 C11 180.000 0.000 0
768 CONST_10 N3 C13 C8 N2 0.000 0.000 0
768 CONST_11 C13 C8 C9 C10 0.000 0.000 0
768 CONST_12 C8 C9 C10 C11 0.000 0.000 0
768 CONST_13 C9 C10 C11 C12 0.000 0.000 0
768 CONST_14 C10 C11 C12 C13 0.000 0.000 0
768 CONST_15 C13 C8 N2 C7 180.000 0.000 0
768 CONST_16 C8 N2 C14 N4 180.000 0.000 0
768 CONST_17 N2 C14 N4 HN4 0.044 0.000 0
768 var_7 C8 N2 C7 C6 -89.843 20.000 1
768 var_8 N2 C7 C6 N1 179.974 20.000 3
768 var_9 C7 C6 N1 C1 45.881 20.000 1
768 var_10 C6 N1 C5 C4 180.000 20.000 1
768 var_11 C6 N1 C1 C2 180.000 20.000 1
768 var_12 N1 C1 C2 C3 -60.000 20.000 3
768 var_13 C1 C2 C3 C4 60.000 20.000 3
768 var_14 C2 C3 C4 C5 -60.000 20.000 3
768 var_15 C3 C4 C5 N1 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
768 chir_01 C16 O1 C17 C15 negativ
768 chir_02 N1 C6 C5 C1 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
768 plan-1 C18 0.020
768 plan-1 O2 0.020
768 plan-1 C19 0.020
768 plan-1 C23 0.020
768 plan-1 C20 0.020
768 plan-1 C21 0.020
768 plan-1 C22 0.020
768 plan-1 H19 0.020
768 plan-1 H20 0.020
768 plan-1 CL1 0.020
768 plan-1 H22 0.020
768 plan-1 CL2 0.020
768 plan-2 N3 0.020
768 plan-2 C15 0.020
768 plan-2 C14 0.020
768 plan-2 C13 0.020
768 plan-2 N2 0.020
768 plan-2 N4 0.020
768 plan-2 HN4 0.020
768 plan-2 C12 0.020
768 plan-2 C8 0.020
768 plan-2 C11 0.020
768 plan-2 C10 0.020
768 plan-2 C9 0.020
768 plan-2 H12 0.020
768 plan-2 H11 0.020
768 plan-2 H10 0.020
768 plan-2 H9 0.020
768 plan-2 C7 0.020
# ------------------------------------------------------
|
