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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
DFQ DFQ '(2E)-3-{6-[(1R)-1-(2,6-dichloro-3-fl' non-polymer 45 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DFQ
#
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
DFQ CL29 CL CL 0.000 0.000 0.000 0.000
DFQ C28 C CR6 0.000 -0.317 1.165 1.247
DFQ C27 C CR16 0.000 0.593 1.343 2.275
DFQ H27 H H 0.000 1.505 0.759 2.298
DFQ C26 C CR16 0.000 0.339 2.266 3.272
DFQ H26 H H 0.000 1.049 2.402 4.078
DFQ C24 C CR6 0.000 -0.824 3.016 3.241
DFQ F25 F F 0.000 -1.073 3.919 4.215
DFQ C22 C CR6 0.000 -1.733 2.841 2.209
DFQ CL23 CL CL 0.000 -3.191 3.782 2.168
DFQ C21 C CR6 0.000 -1.477 1.918 1.212
DFQ C19 C CH1 0.000 -2.466 1.727 0.090
DFQ H19 H H 0.000 -3.424 2.190 0.363
DFQ C20 C CH3 0.000 -1.925 2.384 -1.182
DFQ H20B H H 0.000 -1.781 3.420 -1.012
DFQ H20A H H 0.000 -1.001 1.938 -1.446
DFQ H20 H H 0.000 -2.619 2.250 -1.972
DFQ O18 O O2 0.000 -2.660 0.331 -0.141
DFQ C17 C CR6 0.000 -3.837 -0.042 -0.709
DFQ C11 C CR16 0.000 -4.128 -1.369 -0.851
DFQ H11 H H 0.000 -3.425 -2.120 -0.512
DFQ C16 C CR16 0.000 -4.736 0.936 -1.141
DFQ H16 H H 0.000 -4.486 1.982 -1.018
DFQ C15 C CR16 0.000 -5.922 0.594 -1.715
DFQ H15 H H 0.000 -6.607 1.365 -2.045
DFQ C14 C CR66 0.000 -6.257 -0.760 -1.878
DFQ C10 C CR66 0.000 -5.344 -1.753 -1.439
DFQ C9 C CR16 0.000 -5.677 -3.110 -1.602
DFQ H9 H H 0.000 -5.003 -3.893 -1.277
DFQ N13 N NRD6 0.000 -7.416 -1.115 -2.446
DFQ C12 C CR16 0.000 -7.748 -2.369 -2.608
DFQ H12 H H 0.000 -8.697 -2.609 -3.071
DFQ C8 C CR6 0.000 -6.900 -3.414 -2.193
DFQ C7 C C1 0.000 -7.299 -4.817 -2.389
DFQ H7 H H 0.000 -6.645 -5.612 -2.074
DFQ C6 C C1 0.000 -8.486 -5.107 -2.962
DFQ H6 H H 0.000 -9.140 -4.311 -3.277
DFQ C4 C C 0.000 -8.883 -6.501 -3.157
DFQ O5 O O 0.000 -8.145 -7.400 -2.802
DFQ N2 N NH1 0.000 -10.069 -6.790 -3.730
DFQ HN2 H H 0.000 -10.682 -6.044 -4.026
DFQ C1 C CH3 0.000 -10.468 -8.187 -3.925
DFQ H1B H H 0.000 -9.761 -8.677 -4.543
DFQ H1A H H 0.000 -10.513 -8.679 -2.987
DFQ H1 H H 0.000 -11.422 -8.224 -4.386
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
DFQ CL29 n/a C28 START
DFQ C28 CL29 C21 .
DFQ C27 C28 C26 .
DFQ H27 C27 . .
DFQ C26 C27 C24 .
DFQ H26 C26 . .
DFQ C24 C26 C22 .
DFQ F25 C24 . .
DFQ C22 C24 CL23 .
DFQ CL23 C22 . .
DFQ C21 C28 C19 .
DFQ C19 C21 O18 .
DFQ H19 C19 . .
DFQ C20 C19 H20 .
DFQ H20B C20 . .
DFQ H20A C20 . .
DFQ H20 C20 . .
DFQ O18 C19 C17 .
DFQ C17 O18 C16 .
DFQ C11 C17 H11 .
DFQ H11 C11 . .
DFQ C16 C17 C15 .
DFQ H16 C16 . .
DFQ C15 C16 C14 .
DFQ H15 C15 . .
DFQ C14 C15 N13 .
DFQ C10 C14 C9 .
DFQ C9 C10 H9 .
DFQ H9 C9 . .
DFQ N13 C14 C12 .
DFQ C12 N13 C8 .
DFQ H12 C12 . .
DFQ C8 C12 C7 .
DFQ C7 C8 C6 .
DFQ H7 C7 . .
DFQ C6 C7 C4 .
DFQ H6 C6 . .
DFQ C4 C6 N2 .
DFQ O5 C4 . .
DFQ N2 C4 C1 .
DFQ HN2 N2 . .
DFQ C1 N2 H1 .
DFQ H1B C1 . .
DFQ H1A C1 . .
DFQ H1 C1 . END
DFQ C8 C9 . ADD
DFQ C10 C11 . ADD
DFQ C21 C22 . 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
DFQ C1 N2 single 1.450 0.020
DFQ N2 C4 single 1.330 0.020
DFQ O5 C4 double 1.220 0.020
DFQ C4 C6 single 1.475 0.020
DFQ C6 C7 double 1.330 0.020
DFQ C7 C8 single 1.480 0.020
DFQ C8 C9 double 1.390 0.020
DFQ C8 C12 single 1.390 0.020
DFQ C9 C10 single 1.390 0.020
DFQ C10 C11 double 1.390 0.020
DFQ C10 C14 single 1.490 0.020
DFQ C11 C17 single 1.390 0.020
DFQ C12 N13 double 1.337 0.020
DFQ N13 C14 single 1.350 0.020
DFQ C14 C15 double 1.390 0.020
DFQ C15 C16 single 1.390 0.020
DFQ C16 C17 double 1.390 0.020
DFQ C17 O18 single 1.370 0.020
DFQ O18 C19 single 1.426 0.020
DFQ C20 C19 single 1.524 0.020
DFQ C19 C21 single 1.480 0.020
DFQ C21 C22 double 1.487 0.020
DFQ C21 C28 single 1.487 0.020
DFQ CL23 C22 single 1.795 0.020
DFQ C22 C24 single 1.487 0.020
DFQ F25 C24 single 1.345 0.020
DFQ C24 C26 double 1.390 0.020
DFQ C26 C27 single 1.390 0.020
DFQ C27 C28 double 1.390 0.020
DFQ C28 CL29 single 1.795 0.020
DFQ H1 C1 single 1.059 0.020
DFQ H1A C1 single 1.059 0.020
DFQ H1B C1 single 1.059 0.020
DFQ HN2 N2 single 1.010 0.020
DFQ H6 C6 single 1.077 0.020
DFQ H7 C7 single 1.077 0.020
DFQ H9 C9 single 1.083 0.020
DFQ H11 C11 single 1.083 0.020
DFQ H12 C12 single 1.083 0.020
DFQ H15 C15 single 1.083 0.020
DFQ H16 C16 single 1.083 0.020
DFQ H19 C19 single 1.099 0.020
DFQ H20 C20 single 1.059 0.020
DFQ H20A C20 single 1.059 0.020
DFQ H20B C20 single 1.059 0.020
DFQ H26 C26 single 1.083 0.020
DFQ H27 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
DFQ CL29 C28 C27 120.000 3.000
DFQ CL29 C28 C21 120.000 3.000
DFQ C27 C28 C21 120.000 3.000
DFQ C28 C27 H27 120.000 3.000
DFQ C28 C27 C26 120.000 3.000
DFQ H27 C27 C26 120.000 3.000
DFQ C27 C26 H26 120.000 3.000
DFQ C27 C26 C24 120.000 3.000
DFQ H26 C26 C24 120.000 3.000
DFQ C26 C24 F25 120.000 3.000
DFQ C26 C24 C22 120.000 3.000
DFQ F25 C24 C22 120.000 3.000
DFQ C24 C22 CL23 120.000 3.000
DFQ C24 C22 C21 120.000 3.000
DFQ CL23 C22 C21 120.000 3.000
DFQ C28 C21 C19 120.000 3.000
DFQ C28 C21 C22 120.000 3.000
DFQ C19 C21 C22 120.000 3.000
DFQ C21 C19 H19 109.470 3.000
DFQ C21 C19 C20 109.470 3.000
DFQ C21 C19 O18 109.470 3.000
DFQ H19 C19 C20 108.340 3.000
DFQ H19 C19 O18 109.470 3.000
DFQ C20 C19 O18 109.470 3.000
DFQ C19 C20 H20B 109.470 3.000
DFQ C19 C20 H20A 109.470 3.000
DFQ C19 C20 H20 109.470 3.000
DFQ H20B C20 H20A 109.470 3.000
DFQ H20B C20 H20 109.470 3.000
DFQ H20A C20 H20 109.470 3.000
DFQ C19 O18 C17 120.000 3.000
DFQ O18 C17 C11 120.000 3.000
DFQ O18 C17 C16 120.000 3.000
DFQ C11 C17 C16 120.000 3.000
DFQ C17 C11 H11 120.000 3.000
DFQ C17 C11 C10 120.000 3.000
DFQ H11 C11 C10 120.000 3.000
DFQ C17 C16 H16 120.000 3.000
DFQ C17 C16 C15 120.000 3.000
DFQ H16 C16 C15 120.000 3.000
DFQ C16 C15 H15 120.000 3.000
DFQ C16 C15 C14 120.000 3.000
DFQ H15 C15 C14 120.000 3.000
DFQ C15 C14 C10 120.000 3.000
DFQ C15 C14 N13 120.000 3.000
DFQ C10 C14 N13 120.000 3.000
DFQ C14 C10 C9 120.000 3.000
DFQ C14 C10 C11 120.000 3.000
DFQ C9 C10 C11 120.000 3.000
DFQ C10 C9 H9 120.000 3.000
DFQ C10 C9 C8 120.000 3.000
DFQ H9 C9 C8 120.000 3.000
DFQ C14 N13 C12 120.000 3.000
DFQ N13 C12 H12 120.000 3.000
DFQ N13 C12 C8 120.000 3.000
DFQ H12 C12 C8 120.000 3.000
DFQ C12 C8 C7 120.000 3.000
DFQ C12 C8 C9 120.000 3.000
DFQ C7 C8 C9 120.000 3.000
DFQ C8 C7 H7 120.000 3.000
DFQ C8 C7 C6 120.000 3.000
DFQ H7 C7 C6 120.000 3.000
DFQ C7 C6 H6 120.000 3.000
DFQ C7 C6 C4 120.000 3.000
DFQ H6 C6 C4 120.000 3.000
DFQ C6 C4 O5 120.500 3.000
DFQ C6 C4 N2 120.000 3.000
DFQ O5 C4 N2 123.000 3.000
DFQ C4 N2 HN2 120.000 3.000
DFQ C4 N2 C1 121.500 3.000
DFQ HN2 N2 C1 118.500 3.000
DFQ N2 C1 H1B 109.470 3.000
DFQ N2 C1 H1A 109.470 3.000
DFQ N2 C1 H1 109.470 3.000
DFQ H1B C1 H1A 109.470 3.000
DFQ H1B C1 H1 109.470 3.000
DFQ 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
DFQ CONST_1 CL29 C28 C27 C26 180.000 0.000 0
DFQ CONST_2 C28 C27 C26 C24 0.000 0.000 0
DFQ CONST_3 C27 C26 C24 C22 0.000 0.000 0
DFQ CONST_4 C26 C24 C22 CL23 180.000 0.000 0
DFQ CONST_5 CL29 C28 C21 C19 0.000 0.000 0
DFQ CONST_6 C28 C21 C22 C24 0.000 0.000 0
DFQ var_1 C28 C21 C19 O18 44.658 20.000 1
DFQ var_2 C21 C19 C20 H20 179.971 20.000 3
DFQ var_3 C21 C19 O18 C17 155.178 20.000 1
DFQ var_4 C19 O18 C17 C16 5.495 20.000 1
DFQ CONST_7 O18 C17 C11 C10 180.000 0.000 0
DFQ CONST_8 O18 C17 C16 C15 180.000 0.000 0
DFQ CONST_9 C17 C16 C15 C14 0.000 0.000 0
DFQ CONST_10 C16 C15 C14 N13 180.000 0.000 0
DFQ CONST_11 C15 C14 C10 C9 180.000 0.000 0
DFQ CONST_12 C14 C10 C11 C17 0.000 0.000 0
DFQ CONST_13 C14 C10 C9 C8 0.000 0.000 0
DFQ CONST_14 C15 C14 N13 C12 180.000 0.000 0
DFQ CONST_15 C14 N13 C12 C8 0.000 0.000 0
DFQ CONST_16 N13 C12 C8 C7 180.000 0.000 0
DFQ CONST_17 C12 C8 C9 C10 0.000 0.000 0
DFQ var_5 C12 C8 C7 C6 -0.280 20.000 1
DFQ CONST_18 C8 C7 C6 C4 -179.994 0.000 0
DFQ var_6 C7 C6 C4 N2 179.995 20.000 1
DFQ CONST_19 C6 C4 N2 C1 180.000 0.000 0
DFQ var_7 C4 N2 C1 H1 -179.989 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
DFQ chir_01 C19 O18 C20 C21 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
DFQ plan-1 N2 0.020
DFQ plan-1 C1 0.020
DFQ plan-1 C4 0.020
DFQ plan-1 HN2 0.020
DFQ plan-2 C4 0.020
DFQ plan-2 N2 0.020
DFQ plan-2 O5 0.020
DFQ plan-2 C6 0.020
DFQ plan-2 HN2 0.020
DFQ plan-2 H6 0.020
DFQ plan-3 C6 0.020
DFQ plan-3 C4 0.020
DFQ plan-3 C7 0.020
DFQ plan-3 H6 0.020
DFQ plan-3 C8 0.020
DFQ plan-3 H7 0.020
DFQ plan-4 C8 0.020
DFQ plan-4 C7 0.020
DFQ plan-4 C9 0.020
DFQ plan-4 C12 0.020
DFQ plan-4 N13 0.020
DFQ plan-4 C10 0.020
DFQ plan-4 H9 0.020
DFQ plan-4 C11 0.020
DFQ plan-4 C14 0.020
DFQ plan-4 C15 0.020
DFQ plan-4 C16 0.020
DFQ plan-4 C17 0.020
DFQ plan-4 H11 0.020
DFQ plan-4 H12 0.020
DFQ plan-4 H15 0.020
DFQ plan-4 H16 0.020
DFQ plan-4 O18 0.020
DFQ plan-4 H7 0.020
DFQ plan-5 C21 0.020
DFQ plan-5 C19 0.020
DFQ plan-5 C22 0.020
DFQ plan-5 C28 0.020
DFQ plan-5 C24 0.020
DFQ plan-5 C26 0.020
DFQ plan-5 C27 0.020
DFQ plan-5 CL23 0.020
DFQ plan-5 F25 0.020
DFQ plan-5 H26 0.020
DFQ plan-5 H27 0.020
DFQ plan-5 CL29 0.020
# ------------------------------------------------------
|
