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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
PFD PFD '5-(2-ETHOXYETHYL)-5-[4-(4-FLUOROPHEN' non-polymer 48 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PFD
#
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
PFD O8 O O 0.000 0.000 0.000 0.000
PFD C3 C CR6 0.000 -0.921 0.398 0.680
PFD N7 N NR16 0.000 -1.382 -0.322 1.725
PFD HN7 H H 0.000 -0.934 -1.235 1.945
PFD C14 C CR6 0.000 -2.397 0.103 2.486
PFD O18 O O 0.000 -2.746 -0.610 3.407
PFD N9 N NR16 0.000 -3.053 1.254 2.309
PFD HN9 H H 0.000 -3.831 1.496 2.955
PFD C4 C CR6 0.000 -2.735 2.108 1.318
PFD O10 O O 0.000 -3.338 3.149 1.167
PFD C1 C CT 0.000 -1.598 1.723 0.391
PFD C5 C CH2 0.000 -0.538 2.824 0.457
PFD H51 H H 0.000 -0.098 2.846 1.456
PFD H52 H H 0.000 -1.002 3.789 0.244
PFD C11 C CH2 0.000 0.553 2.543 -0.577
PFD H111 H H 0.000 0.098 2.425 -1.563
PFD H112 H H 0.000 1.079 1.624 -0.309
PFD O15 O O2 0.000 1.477 3.632 -0.604
PFD C19 C CH2 0.000 2.466 3.313 -1.583
PFD H191 H H 0.000 1.987 3.186 -2.556
PFD H192 H H 0.000 2.968 2.384 -1.302
PFD C21 C CH3 0.000 3.492 4.445 -1.662
PFD H213 H H 0.000 3.007 5.348 -1.935
PFD H212 H H 0.000 3.960 4.570 -0.719
PFD H211 H H 0.000 4.228 4.210 -2.389
PFD O2 O O2 0.000 -2.108 1.680 -0.943
PFD C6 C CR6 0.000 -3.055 0.704 -0.971
PFD C12 C CR16 0.000 -2.698 -0.599 -1.283
PFD H12 H H 0.000 -1.665 -0.839 -1.503
PFD C16 C CR16 0.000 -3.660 -1.589 -1.312
PFD H16 H H 0.000 -3.382 -2.607 -1.556
PFD C13 C CR16 0.000 -4.375 1.012 -0.683
PFD H13 H H 0.000 -4.651 2.028 -0.431
PFD C17 C CR16 0.000 -5.338 0.023 -0.716
PFD H17 H H 0.000 -6.371 0.265 -0.499
PFD C20 C CR6 0.000 -4.982 -1.281 -1.029
PFD O22 O O2 0.000 -5.929 -2.257 -1.056
PFD C23 C CR6 0.000 -6.380 -2.331 -2.336
PFD C24 C CR16 0.000 -5.792 -1.555 -3.324
PFD H24 H H 0.000 -4.974 -0.890 -3.076
PFD C26 C CR16 0.000 -6.251 -1.632 -4.625
PFD H26 H H 0.000 -5.792 -1.027 -5.397
PFD C25 C CR16 0.000 -7.423 -3.186 -2.656
PFD H25 H H 0.000 -7.877 -3.798 -1.887
PFD C27 C CR16 0.000 -7.884 -3.257 -3.956
PFD H27 H H 0.000 -8.705 -3.918 -4.204
PFD C28 C CR6 0.000 -7.297 -2.482 -4.942
PFD F29 F F 0.000 -7.745 -2.555 -6.214
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
PFD O8 n/a C3 START
PFD C3 O8 C1 .
PFD N7 C3 C14 .
PFD HN7 N7 . .
PFD C14 N7 N9 .
PFD O18 C14 . .
PFD N9 C14 C4 .
PFD HN9 N9 . .
PFD C4 N9 O10 .
PFD O10 C4 . .
PFD C1 C3 O2 .
PFD C5 C1 C11 .
PFD H51 C5 . .
PFD H52 C5 . .
PFD C11 C5 O15 .
PFD H111 C11 . .
PFD H112 C11 . .
PFD O15 C11 C19 .
PFD C19 O15 C21 .
PFD H191 C19 . .
PFD H192 C19 . .
PFD C21 C19 H211 .
PFD H213 C21 . .
PFD H212 C21 . .
PFD H211 C21 . .
PFD O2 C1 C6 .
PFD C6 O2 C13 .
PFD C12 C6 C16 .
PFD H12 C12 . .
PFD C16 C12 H16 .
PFD H16 C16 . .
PFD C13 C6 C17 .
PFD H13 C13 . .
PFD C17 C13 C20 .
PFD H17 C17 . .
PFD C20 C17 O22 .
PFD O22 C20 C23 .
PFD C23 O22 C25 .
PFD C24 C23 C26 .
PFD H24 C24 . .
PFD C26 C24 H26 .
PFD H26 C26 . .
PFD C25 C23 C27 .
PFD H25 C25 . .
PFD C27 C25 C28 .
PFD H27 C27 . .
PFD C28 C27 F29 .
PFD F29 C28 . END
PFD C28 C26 . ADD
PFD C20 C16 . ADD
PFD C1 C4 . 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
PFD F29 C28 single 1.345 0.020
PFD C28 C26 double 1.390 0.020
PFD C28 C27 single 1.390 0.020
PFD C26 C24 single 1.390 0.020
PFD H26 C26 single 1.083 0.020
PFD C24 C23 double 1.390 0.020
PFD H24 C24 single 1.083 0.020
PFD C27 C25 double 1.390 0.020
PFD H27 C27 single 1.083 0.020
PFD C25 C23 single 1.390 0.020
PFD H25 C25 single 1.083 0.020
PFD C23 O22 single 1.370 0.020
PFD O22 C20 single 1.370 0.020
PFD C20 C16 double 1.390 0.020
PFD C20 C17 single 1.390 0.020
PFD C16 C12 single 1.390 0.020
PFD H16 C16 single 1.083 0.020
PFD C12 C6 double 1.390 0.020
PFD H12 C12 single 1.083 0.020
PFD C17 C13 double 1.390 0.020
PFD H17 C17 single 1.083 0.020
PFD C13 C6 single 1.390 0.020
PFD H13 C13 single 1.083 0.020
PFD C6 O2 single 1.370 0.020
PFD O2 C1 single 1.426 0.020
PFD C5 C1 single 1.524 0.020
PFD C1 C4 single 1.500 0.020
PFD C1 C3 single 1.500 0.020
PFD C11 C5 single 1.524 0.020
PFD H51 C5 single 1.092 0.020
PFD H52 C5 single 1.092 0.020
PFD O15 C11 single 1.426 0.020
PFD H111 C11 single 1.092 0.020
PFD H112 C11 single 1.092 0.020
PFD C19 O15 single 1.426 0.020
PFD C21 C19 single 1.513 0.020
PFD H191 C19 single 1.092 0.020
PFD H192 C19 single 1.092 0.020
PFD H211 C21 single 1.059 0.020
PFD H212 C21 single 1.059 0.020
PFD H213 C21 single 1.059 0.020
PFD O10 C4 double 1.250 0.020
PFD C4 N9 single 1.337 0.020
PFD N9 C14 single 1.337 0.020
PFD HN9 N9 single 1.040 0.020
PFD O18 C14 double 1.250 0.020
PFD C14 N7 single 1.337 0.020
PFD N7 C3 single 1.337 0.020
PFD HN7 N7 single 1.040 0.020
PFD C3 O8 double 1.250 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
PFD O8 C3 N7 120.000 3.000
PFD O8 C3 C1 120.000 3.000
PFD N7 C3 C1 120.000 3.000
PFD C3 N7 HN7 120.000 3.000
PFD C3 N7 C14 120.000 3.000
PFD HN7 N7 C14 120.000 3.000
PFD N7 C14 O18 120.000 3.000
PFD N7 C14 N9 120.000 3.000
PFD O18 C14 N9 120.000 3.000
PFD C14 N9 HN9 120.000 3.000
PFD C14 N9 C4 120.000 3.000
PFD HN9 N9 C4 120.000 3.000
PFD N9 C4 O10 120.000 3.000
PFD N9 C4 C1 120.000 3.000
PFD O10 C4 C1 120.000 3.000
PFD C3 C1 C5 109.500 3.000
PFD C3 C1 O2 109.500 3.000
PFD C3 C1 C4 109.500 3.000
PFD C5 C1 O2 109.470 3.000
PFD C5 C1 C4 109.500 3.000
PFD O2 C1 C4 109.500 3.000
PFD C1 C5 H51 109.470 3.000
PFD C1 C5 H52 109.470 3.000
PFD C1 C5 C11 111.000 3.000
PFD H51 C5 H52 107.900 3.000
PFD H51 C5 C11 109.470 3.000
PFD H52 C5 C11 109.470 3.000
PFD C5 C11 H111 109.470 3.000
PFD C5 C11 H112 109.470 3.000
PFD C5 C11 O15 109.470 3.000
PFD H111 C11 H112 107.900 3.000
PFD H111 C11 O15 109.470 3.000
PFD H112 C11 O15 109.470 3.000
PFD C11 O15 C19 111.800 3.000
PFD O15 C19 H191 109.470 3.000
PFD O15 C19 H192 109.470 3.000
PFD O15 C19 C21 109.470 3.000
PFD H191 C19 H192 107.900 3.000
PFD H191 C19 C21 109.470 3.000
PFD H192 C19 C21 109.470 3.000
PFD C19 C21 H213 109.470 3.000
PFD C19 C21 H212 109.470 3.000
PFD C19 C21 H211 109.470 3.000
PFD H213 C21 H212 109.470 3.000
PFD H213 C21 H211 109.470 3.000
PFD H212 C21 H211 109.470 3.000
PFD C1 O2 C6 120.000 3.000
PFD O2 C6 C12 120.000 3.000
PFD O2 C6 C13 120.000 3.000
PFD C12 C6 C13 120.000 3.000
PFD C6 C12 H12 120.000 3.000
PFD C6 C12 C16 120.000 3.000
PFD H12 C12 C16 120.000 3.000
PFD C12 C16 H16 120.000 3.000
PFD C12 C16 C20 120.000 3.000
PFD H16 C16 C20 120.000 3.000
PFD C6 C13 H13 120.000 3.000
PFD C6 C13 C17 120.000 3.000
PFD H13 C13 C17 120.000 3.000
PFD C13 C17 H17 120.000 3.000
PFD C13 C17 C20 120.000 3.000
PFD H17 C17 C20 120.000 3.000
PFD C17 C20 O22 120.000 3.000
PFD C17 C20 C16 120.000 3.000
PFD O22 C20 C16 120.000 3.000
PFD C20 O22 C23 120.000 3.000
PFD O22 C23 C24 120.000 3.000
PFD O22 C23 C25 120.000 3.000
PFD C24 C23 C25 120.000 3.000
PFD C23 C24 H24 120.000 3.000
PFD C23 C24 C26 120.000 3.000
PFD H24 C24 C26 120.000 3.000
PFD C24 C26 H26 120.000 3.000
PFD C24 C26 C28 120.000 3.000
PFD H26 C26 C28 120.000 3.000
PFD C23 C25 H25 120.000 3.000
PFD C23 C25 C27 120.000 3.000
PFD H25 C25 C27 120.000 3.000
PFD C25 C27 H27 120.000 3.000
PFD C25 C27 C28 120.000 3.000
PFD H27 C27 C28 120.000 3.000
PFD C27 C28 F29 120.000 3.000
PFD C27 C28 C26 120.000 3.000
PFD F29 C28 C26 120.000 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
PFD CONST_1 O8 C3 N7 C14 180.000 0.000 0
PFD CONST_2 C3 N7 C14 N9 0.000 0.000 0
PFD CONST_3 N7 C14 N9 C4 0.000 0.000 0
PFD CONST_4 C14 N9 C4 O10 180.000 0.000 0
PFD var_1 O8 C3 C1 O2 60.000 20.000 1
PFD CONST_5 C3 C1 C4 N9 0.000 0.000 0
PFD var_2 C3 C1 C5 C11 59.550 20.000 1
PFD var_3 C1 C5 C11 O15 174.628 20.000 3
PFD var_4 C5 C11 O15 C19 -179.986 20.000 1
PFD var_5 C11 O15 C19 C21 179.998 20.000 1
PFD var_6 O15 C19 C21 H211 179.997 20.000 3
PFD var_7 C3 C1 O2 C6 63.719 20.000 1
PFD var_8 C1 O2 C6 C13 89.671 20.000 1
PFD CONST_6 O2 C6 C12 C16 180.000 0.000 0
PFD CONST_7 C6 C12 C16 C20 0.000 0.000 0
PFD CONST_8 O2 C6 C13 C17 180.000 0.000 0
PFD CONST_9 C6 C13 C17 C20 0.000 0.000 0
PFD CONST_10 C13 C17 C20 O22 180.000 0.000 0
PFD CONST_11 C17 C20 C16 C12 0.000 0.000 0
PFD var_9 C17 C20 O22 C23 92.296 20.000 1
PFD var_10 C20 O22 C23 C25 -175.760 20.000 1
PFD CONST_12 O22 C23 C24 C26 180.000 0.000 0
PFD CONST_13 C23 C24 C26 C28 0.000 0.000 0
PFD CONST_14 O22 C23 C25 C27 180.000 0.000 0
PFD CONST_15 C23 C25 C27 C28 0.000 0.000 0
PFD CONST_16 C25 C27 C28 F29 180.000 0.000 0
PFD CONST_17 C27 C28 C26 C24 0.000 0.000 0
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
PFD chir_01 C1 O2 C5 C4 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
PFD plan-1 C28 0.020
PFD plan-1 F29 0.020
PFD plan-1 C26 0.020
PFD plan-1 C27 0.020
PFD plan-1 C24 0.020
PFD plan-1 C25 0.020
PFD plan-1 C23 0.020
PFD plan-1 H26 0.020
PFD plan-1 H24 0.020
PFD plan-1 H27 0.020
PFD plan-1 H25 0.020
PFD plan-1 O22 0.020
PFD plan-2 C20 0.020
PFD plan-2 O22 0.020
PFD plan-2 C16 0.020
PFD plan-2 C17 0.020
PFD plan-2 C12 0.020
PFD plan-2 C13 0.020
PFD plan-2 C6 0.020
PFD plan-2 H16 0.020
PFD plan-2 H12 0.020
PFD plan-2 H17 0.020
PFD plan-2 H13 0.020
PFD plan-2 O2 0.020
PFD plan-3 C4 0.020
PFD plan-3 C1 0.020
PFD plan-3 O10 0.020
PFD plan-3 N9 0.020
PFD plan-3 C14 0.020
PFD plan-3 N7 0.020
PFD plan-3 C3 0.020
PFD plan-3 HN9 0.020
PFD plan-3 O18 0.020
PFD plan-3 HN7 0.020
PFD plan-3 O8 0.020
# ------------------------------------------------------
|
