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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
24F 24F '"(2R)-({[5-(4-ethoxyphenyl)thiophen-' non-polymer 63 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_24F
#
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
24F O31 O O 0.000 0.000 0.000 0.000
24F C29 C C 0.000 -0.927 0.705 0.348
24F O30 O O2 0.000 -0.703 1.760 1.154
24F C32 C CH1 0.000 0.668 1.994 1.570
24F H32 H H 0.000 1.353 1.639 0.787
24F C34 C CH3 0.000 0.943 1.237 2.870
24F H34B H H 0.000 0.283 1.578 3.626
24F H34A H H 0.000 0.794 0.199 2.715
24F H34 H H 0.000 1.944 1.407 3.174
24F C33 C CH3 0.000 0.885 3.492 1.797
24F H33B H H 0.000 1.885 3.663 2.100
24F H33A H H 0.000 0.695 4.018 0.897
24F H33 H H 0.000 0.224 3.835 2.551
24F N25 N N 0.000 -2.177 0.432 -0.074
24F C24 C CH2 0.000 -2.436 -0.715 -0.955
24F H24 H H 0.000 -1.524 -1.303 -1.074
24F H24A H H 0.000 -2.771 -0.362 -1.933
24F C23 C CH2 0.000 -3.528 -1.585 -0.323
24F H23A H H 0.000 -3.157 -2.015 0.609
24F H23 H H 0.000 -3.798 -2.388 -1.012
24F C26 C CH2 0.000 -3.307 1.276 0.338
24F H26 H H 0.000 -3.716 1.797 -0.531
24F H26A H H 0.000 -2.972 2.008 1.075
24F C27 C CH2 0.000 -4.388 0.384 0.955
24F H27 H H 0.000 -5.273 0.985 1.180
24F H27A H H 0.000 -4.010 -0.062 1.877
24F C22 C CH1 0.000 -4.759 -0.722 -0.035
24F H22 H H 0.000 -5.116 -0.270 -0.971
24F C18 C CH1 0.000 -5.864 -1.594 0.564
24F H18 H H 0.000 -6.749 -0.976 0.770
24F C19 C C 0.000 -5.374 -2.213 1.848
24F O21 O OC -0.500 -5.325 -3.458 1.964
24F OM0 O OC -0.500 -5.018 -1.482 2.798
24F N15 N NH1 0.000 -6.218 -2.653 -0.384
24F HN15 H H 0.000 -5.505 -3.067 -0.969
24F S14 S ST 0.000 -7.787 -3.171 -0.499
24F O16 O OS 0.000 -8.228 -3.410 0.831
24F O17 O OS 0.000 -7.808 -4.164 -1.515
24F C12 C CR5 0.000 -8.740 -1.819 -1.104
24F C11 C CR15 0.000 -8.972 -1.558 -2.393
24F H11 H H 0.000 -8.580 -2.177 -3.191
24F C10 C CR15 0.000 -9.749 -0.444 -2.634
24F H10 H H 0.000 -10.014 -0.121 -3.633
24F S13 S S2 0.000 -9.524 -0.605 -0.102
24F C09 C CR5 0.000 -10.152 0.211 -1.527
24F C04 C CR6 0.000 -10.989 1.429 -1.513
24F C03 C CR16 0.000 -11.346 2.021 -0.300
24F H03 H H 0.000 -11.010 1.587 0.633
24F C02 C CR16 0.000 -12.125 3.158 -0.292
24F H02 H H 0.000 -12.401 3.618 0.649
24F C05 C CR16 0.000 -11.425 1.993 -2.715
24F H05 H H 0.000 -11.151 1.537 -3.658
24F C06 C CR16 0.000 -12.205 3.130 -2.698
24F H06 H H 0.000 -12.543 3.568 -3.629
24F C01 C CR6 0.000 -12.558 3.715 -1.489
24F O07 O O2 0.000 -13.331 4.831 -1.476
24F C08 C CH2 0.000 -13.739 5.351 -2.743
24F H08 H H 0.000 -14.321 4.596 -3.275
24F H08A H H 0.000 -12.857 5.611 -3.331
24F C28 C CH3 0.000 -14.597 6.601 -2.528
24F H28B H H 0.000 -14.903 6.989 -3.466
24F H28A H H 0.000 -15.455 6.351 -1.956
24F H28 H H 0.000 -14.034 7.336 -2.012
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
24F O31 n/a C29 START
24F C29 O31 N25 .
24F O30 C29 C32 .
24F C32 O30 C33 .
24F H32 C32 . .
24F C34 C32 H34 .
24F H34B C34 . .
24F H34A C34 . .
24F H34 C34 . .
24F C33 C32 H33 .
24F H33B C33 . .
24F H33A C33 . .
24F H33 C33 . .
24F N25 C29 C26 .
24F C24 N25 C23 .
24F H24 C24 . .
24F H24A C24 . .
24F C23 C24 H23 .
24F H23A C23 . .
24F H23 C23 . .
24F C26 N25 C27 .
24F H26 C26 . .
24F H26A C26 . .
24F C27 C26 C22 .
24F H27 C27 . .
24F H27A C27 . .
24F C22 C27 C18 .
24F H22 C22 . .
24F C18 C22 N15 .
24F H18 C18 . .
24F C19 C18 OM0 .
24F O21 C19 . .
24F OM0 C19 . .
24F N15 C18 S14 .
24F HN15 N15 . .
24F S14 N15 C12 .
24F O16 S14 . .
24F O17 S14 . .
24F C12 S14 S13 .
24F C11 C12 C10 .
24F H11 C11 . .
24F C10 C11 H10 .
24F H10 C10 . .
24F S13 C12 C09 .
24F C09 S13 C04 .
24F C04 C09 C05 .
24F C03 C04 C02 .
24F H03 C03 . .
24F C02 C03 H02 .
24F H02 C02 . .
24F C05 C04 C06 .
24F H05 C05 . .
24F C06 C05 C01 .
24F H06 C06 . .
24F C01 C06 O07 .
24F O07 C01 C08 .
24F C08 O07 C28 .
24F H08 C08 . .
24F H08A C08 . .
24F C28 C08 H28 .
24F H28B C28 . .
24F H28A C28 . .
24F H28 C28 . END
24F C01 C02 . ADD
24F C09 C10 . ADD
24F 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
24F C01 C06 double 1.390 0.020
24F O07 C01 single 1.370 0.020
24F C01 C02 single 1.390 0.020
24F C02 C03 double 1.390 0.020
24F H02 C02 single 1.083 0.020
24F C03 C04 single 1.390 0.020
24F H03 C03 single 1.083 0.020
24F C05 C04 double 1.390 0.020
24F C04 C09 single 1.490 0.020
24F C06 C05 single 1.390 0.020
24F H05 C05 single 1.083 0.020
24F H06 C06 single 1.083 0.020
24F C08 O07 single 1.426 0.020
24F C28 C08 single 1.513 0.020
24F H08 C08 single 1.092 0.020
24F H08A C08 single 1.092 0.020
24F C09 S13 single 1.745 0.020
24F C09 C10 double 1.387 0.020
24F C10 C11 single 1.380 0.020
24F H10 C10 single 1.083 0.020
24F C11 C12 double 1.387 0.020
24F H11 C11 single 1.083 0.020
24F S13 C12 single 1.745 0.020
24F C12 S14 single 1.645 0.020
24F S14 N15 single 1.600 0.020
24F O16 S14 double 1.436 0.020
24F O17 S14 double 1.436 0.020
24F N15 C18 single 1.450 0.020
24F HN15 N15 single 1.010 0.020
24F C19 C18 single 1.500 0.020
24F C18 C22 single 1.524 0.020
24F H18 C18 single 1.099 0.020
24F O21 C19 deloc 1.250 0.020
24F OM0 C19 deloc 1.250 0.020
24F C22 C23 single 1.524 0.020
24F C22 C27 single 1.524 0.020
24F H22 C22 single 1.099 0.020
24F C23 C24 single 1.524 0.020
24F H23 C23 single 1.092 0.020
24F H23A C23 single 1.092 0.020
24F C24 N25 single 1.455 0.020
24F H24 C24 single 1.092 0.020
24F H24A C24 single 1.092 0.020
24F N25 C29 single 1.330 0.020
24F C26 N25 single 1.455 0.020
24F C27 C26 single 1.524 0.020
24F H26 C26 single 1.092 0.020
24F H26A C26 single 1.092 0.020
24F H27 C27 single 1.092 0.020
24F H27A C27 single 1.092 0.020
24F H28 C28 single 1.059 0.020
24F H28A C28 single 1.059 0.020
24F H28B C28 single 1.059 0.020
24F O30 C29 single 1.454 0.020
24F C29 O31 double 1.220 0.020
24F C32 O30 single 1.426 0.020
24F C33 C32 single 1.524 0.020
24F C34 C32 single 1.524 0.020
24F H32 C32 single 1.099 0.020
24F H33 C33 single 1.059 0.020
24F H33A C33 single 1.059 0.020
24F H33B C33 single 1.059 0.020
24F H34 C34 single 1.059 0.020
24F H34A C34 single 1.059 0.020
24F H34B C34 single 1.059 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
24F O31 C29 O30 119.000 3.000
24F O31 C29 N25 123.000 3.000
24F O30 C29 N25 120.000 3.000
24F C29 O30 C32 111.800 3.000
24F O30 C32 H32 109.470 3.000
24F O30 C32 C34 109.470 3.000
24F O30 C32 C33 109.470 3.000
24F H32 C32 C34 108.340 3.000
24F H32 C32 C33 108.340 3.000
24F C34 C32 C33 111.000 3.000
24F C32 C34 H34B 109.470 3.000
24F C32 C34 H34A 109.470 3.000
24F C32 C34 H34 109.470 3.000
24F H34B C34 H34A 109.470 3.000
24F H34B C34 H34 109.470 3.000
24F H34A C34 H34 109.470 3.000
24F C32 C33 H33B 109.470 3.000
24F C32 C33 H33A 109.470 3.000
24F C32 C33 H33 109.470 3.000
24F H33B C33 H33A 109.470 3.000
24F H33B C33 H33 109.470 3.000
24F H33A C33 H33 109.470 3.000
24F C29 N25 C24 127.000 3.000
24F C29 N25 C26 127.000 3.000
24F C24 N25 C26 120.000 3.000
24F N25 C24 H24 109.470 3.000
24F N25 C24 H24A 109.470 3.000
24F N25 C24 C23 105.000 3.000
24F H24 C24 H24A 107.900 3.000
24F H24 C24 C23 109.470 3.000
24F H24A C24 C23 109.470 3.000
24F C24 C23 H23A 109.470 3.000
24F C24 C23 H23 109.470 3.000
24F C24 C23 C22 111.000 3.000
24F H23A C23 H23 107.900 3.000
24F H23A C23 C22 109.470 3.000
24F H23 C23 C22 109.470 3.000
24F N25 C26 H26 109.470 3.000
24F N25 C26 H26A 109.470 3.000
24F N25 C26 C27 105.000 3.000
24F H26 C26 H26A 107.900 3.000
24F H26 C26 C27 109.470 3.000
24F H26A C26 C27 109.470 3.000
24F C26 C27 H27 109.470 3.000
24F C26 C27 H27A 109.470 3.000
24F C26 C27 C22 111.000 3.000
24F H27 C27 H27A 107.900 3.000
24F H27 C27 C22 109.470 3.000
24F H27A C27 C22 109.470 3.000
24F C27 C22 H22 108.340 3.000
24F C27 C22 C18 111.000 3.000
24F C27 C22 C23 109.470 3.000
24F H22 C22 C18 108.340 3.000
24F H22 C22 C23 108.340 3.000
24F C18 C22 C23 111.000 3.000
24F C22 C18 H18 108.340 3.000
24F C22 C18 C19 109.470 3.000
24F C22 C18 N15 110.000 3.000
24F H18 C18 C19 108.810 3.000
24F H18 C18 N15 108.550 3.000
24F C19 C18 N15 111.600 3.000
24F C18 C19 O21 118.500 3.000
24F C18 C19 OM0 118.500 3.000
24F O21 C19 OM0 123.000 3.000
24F C18 N15 HN15 118.500 3.000
24F C18 N15 S14 120.000 3.000
24F HN15 N15 S14 120.000 3.000
24F N15 S14 O16 109.500 3.000
24F N15 S14 O17 109.500 3.000
24F N15 S14 C12 109.500 3.000
24F O16 S14 O17 109.500 3.000
24F O16 S14 C12 109.500 3.000
24F O17 S14 C12 109.500 3.000
24F S14 C12 C11 108.000 3.000
24F S14 C12 S13 108.000 3.000
24F C11 C12 S13 108.000 3.000
24F C12 C11 H11 126.000 3.000
24F C12 C11 C10 108.000 3.000
24F H11 C11 C10 126.000 3.000
24F C11 C10 H10 126.000 3.000
24F C11 C10 C09 108.000 3.000
24F H10 C10 C09 126.000 3.000
24F C12 S13 C09 91.004 3.000
24F S13 C09 C04 108.000 3.000
24F S13 C09 C10 108.000 3.000
24F C04 C09 C10 126.000 3.000
24F C09 C04 C03 120.000 3.000
24F C09 C04 C05 120.000 3.000
24F C03 C04 C05 120.000 3.000
24F C04 C03 H03 120.000 3.000
24F C04 C03 C02 120.000 3.000
24F H03 C03 C02 120.000 3.000
24F C03 C02 H02 120.000 3.000
24F C03 C02 C01 120.000 3.000
24F H02 C02 C01 120.000 3.000
24F C04 C05 H05 120.000 3.000
24F C04 C05 C06 120.000 3.000
24F H05 C05 C06 120.000 3.000
24F C05 C06 H06 120.000 3.000
24F C05 C06 C01 120.000 3.000
24F H06 C06 C01 120.000 3.000
24F C06 C01 O07 120.000 3.000
24F C06 C01 C02 120.000 3.000
24F O07 C01 C02 120.000 3.000
24F C01 O07 C08 120.000 3.000
24F O07 C08 H08 109.470 3.000
24F O07 C08 H08A 109.470 3.000
24F O07 C08 C28 109.470 3.000
24F H08 C08 H08A 107.900 3.000
24F H08 C08 C28 109.470 3.000
24F H08A C08 C28 109.470 3.000
24F C08 C28 H28B 109.470 3.000
24F C08 C28 H28A 109.470 3.000
24F C08 C28 H28 109.470 3.000
24F H28B C28 H28A 109.470 3.000
24F H28B C28 H28 109.470 3.000
24F H28A C28 H28 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
24F var_1 O31 C29 O30 C32 -0.059 20.000 1
24F var_2 C29 O30 C32 C33 150.040 20.000 1
24F var_3 O30 C32 C34 H34 -179.988 20.000 3
24F var_4 O30 C32 C33 H33 59.967 20.000 3
24F CONST_1 O31 C29 N25 C26 180.000 0.000 0
24F var_5 C29 N25 C24 C23 120.000 20.000 1
24F var_6 N25 C24 C23 C22 60.000 20.000 3
24F var_7 C29 N25 C26 C27 -120.000 20.000 1
24F var_8 N25 C26 C27 C22 -60.000 20.000 3
24F var_9 C26 C27 C22 C18 180.000 20.000 3
24F var_10 C27 C22 C23 C24 -60.000 20.000 3
24F var_11 C27 C22 C18 N15 179.993 20.000 3
24F var_12 C22 C18 C19 OM0 60.034 20.000 3
24F var_13 C22 C18 N15 S14 -145.026 20.000 3
24F var_14 C18 N15 S14 C12 65.024 20.000 1
24F var_15 N15 S14 C12 S13 -89.758 20.000 1
24F CONST_2 S14 C12 C11 C10 180.000 0.000 0
24F CONST_3 C12 C11 C10 C09 0.000 0.000 0
24F CONST_4 S14 C12 S13 C09 180.000 0.000 0
24F CONST_5 C12 S13 C09 C04 180.000 0.000 0
24F CONST_6 S13 C09 C10 C11 0.000 0.000 0
24F var_16 S13 C09 C04 C05 179.653 20.000 1
24F CONST_7 C09 C04 C03 C02 180.000 0.000 0
24F CONST_8 C04 C03 C02 C01 0.000 0.000 0
24F CONST_9 C09 C04 C05 C06 180.000 0.000 0
24F CONST_10 C04 C05 C06 C01 0.000 0.000 0
24F CONST_11 C05 C06 C01 O07 180.000 0.000 0
24F CONST_12 C06 C01 C02 C03 0.000 0.000 0
24F var_17 C06 C01 O07 C08 -0.229 20.000 1
24F var_18 C01 O07 C08 C28 179.974 20.000 1
24F var_19 O07 C08 C28 H28 60.041 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
24F chir_01 S14 C12 N15 O16 negativ
24F chir_02 C18 N15 C19 C22 negativ
24F chir_03 C22 C18 C23 C27 positiv
24F chir_04 C32 O30 C33 C34 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
24F plan-1 C01 0.020
24F plan-1 C02 0.020
24F plan-1 C06 0.020
24F plan-1 O07 0.020
24F plan-1 C03 0.020
24F plan-1 C04 0.020
24F plan-1 C05 0.020
24F plan-1 H02 0.020
24F plan-1 H03 0.020
24F plan-1 C09 0.020
24F plan-1 H05 0.020
24F plan-1 H06 0.020
24F plan-2 C09 0.020
24F plan-2 C04 0.020
24F plan-2 C10 0.020
24F plan-2 S13 0.020
24F plan-2 C11 0.020
24F plan-2 C12 0.020
24F plan-2 H10 0.020
24F plan-2 H11 0.020
24F plan-2 S14 0.020
24F plan-3 N15 0.020
24F plan-3 S14 0.020
24F plan-3 C18 0.020
24F plan-3 HN15 0.020
24F plan-4 C19 0.020
24F plan-4 C18 0.020
24F plan-4 OM0 0.020
24F plan-4 O21 0.020
24F plan-5 N25 0.020
24F plan-5 C24 0.020
24F plan-5 C26 0.020
24F plan-5 C29 0.020
24F plan-6 C29 0.020
24F plan-6 N25 0.020
24F plan-6 O30 0.020
24F plan-6 O31 0.020
# ------------------------------------------------------
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