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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
024 024 '"4-BROMO-3-(CARBOXYMETHOXY)-5-[3-(CY' non-polymer 45 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_024
#
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
024 O26 O OC -0.500 0.000 0.000 0.000
024 C22 C C 0.000 -0.696 0.149 -1.029
024 O25 O OC -0.500 -0.209 -0.098 -2.154
024 C21 C CH2 0.000 -2.121 0.626 -0.912
024 H211 H H 0.000 -2.792 -0.127 -1.331
024 H212 H H 0.000 -2.237 1.562 -1.462
024 O20 O O2 0.000 -2.440 0.839 0.465
024 C3 C CR5 0.000 -3.729 1.265 0.507
024 C2 C CR5 0.000 -4.033 2.624 0.447
024 C6 C C 0.000 -3.156 3.727 0.336
024 O8 O OC -0.500 -3.615 4.890 0.287
024 O7 O OC -0.500 -1.920 3.540 0.287
024 C4 C CR5 0.000 -4.763 0.369 0.616
024 BR19 BR BR 0.000 -4.421 -1.488 0.711
024 C5 C CR5 0.000 -6.060 0.851 0.656
024 S1 S S2 0.000 -5.816 2.615 0.536
024 C9 C CR6 0.000 -7.326 0.096 0.767
024 C14 C CR16 0.000 -7.409 -1.009 1.617
024 H14 H H 0.000 -6.546 -1.314 2.195
024 C13 C CR16 0.000 -8.592 -1.712 1.720
024 H13 H H 0.000 -8.655 -2.569 2.380
024 C12 C CR16 0.000 -9.697 -1.327 0.984
024 H12 H H 0.000 -10.623 -1.883 1.069
024 C11 C CR6 0.000 -9.623 -0.229 0.134
024 C10 C CR16 0.000 -8.442 0.488 0.029
024 H10 H H 0.000 -8.386 1.350 -0.624
024 N27 N NH1 0.000 -10.743 0.156 -0.607
024 HN27 H H 0.000 -10.690 0.954 -1.224
024 C28 C CH1 0.000 -11.994 -0.598 -0.490
024 H28 H H 0.000 -12.113 -0.953 0.543
024 C34 C CH2 0.000 -11.959 -1.796 -1.441
024 H341 H H 0.000 -11.117 -2.442 -1.180
024 H342 H H 0.000 -11.840 -1.443 -2.467
024 C33 C CH2 0.000 -13.265 -2.583 -1.318
024 H331 H H 0.000 -13.381 -2.936 -0.291
024 H332 H H 0.000 -13.239 -3.439 -1.995
024 C32 C CH2 0.000 -14.442 -1.677 -1.684
024 H321 H H 0.000 -15.374 -2.239 -1.598
024 H322 H H 0.000 -14.324 -1.325 -2.711
024 C31 C CH2 0.000 -14.478 -0.478 -0.733
024 H311 H H 0.000 -14.597 -0.832 0.293
024 H312 H H 0.000 -15.319 0.168 -0.994
024 C30 C CH2 0.000 -13.172 0.308 -0.855
024 H302 H H 0.000 -13.198 1.164 -0.177
024 H301 H H 0.000 -13.055 0.663 -1.881
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
024 O26 n/a C22 START
024 C22 O26 C21 .
024 O25 C22 . .
024 C21 C22 O20 .
024 H211 C21 . .
024 H212 C21 . .
024 O20 C21 C3 .
024 C3 O20 C4 .
024 C2 C3 C6 .
024 C6 C2 O7 .
024 O8 C6 . .
024 O7 C6 . .
024 C4 C3 C5 .
024 BR19 C4 . .
024 C5 C4 C9 .
024 S1 C5 . .
024 C9 C5 C14 .
024 C14 C9 C13 .
024 H14 C14 . .
024 C13 C14 C12 .
024 H13 C13 . .
024 C12 C13 C11 .
024 H12 C12 . .
024 C11 C12 N27 .
024 C10 C11 H10 .
024 H10 C10 . .
024 N27 C11 C28 .
024 HN27 N27 . .
024 C28 N27 C34 .
024 H28 C28 . .
024 C34 C28 C33 .
024 H341 C34 . .
024 H342 C34 . .
024 C33 C34 C32 .
024 H331 C33 . .
024 H332 C33 . .
024 C32 C33 C31 .
024 H321 C32 . .
024 H322 C32 . .
024 C31 C32 C30 .
024 H311 C31 . .
024 H312 C31 . .
024 C30 C31 H301 .
024 H302 C30 . .
024 H301 C30 . END
024 S1 C2 . ADD
024 C9 C10 . ADD
024 C28 C30 . 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
024 S1 C2 single 1.745 0.020
024 S1 C5 single 1.745 0.020
024 C2 C3 double 1.490 0.020
024 C6 C2 single 1.490 0.020
024 C4 C3 single 1.490 0.020
024 C3 O20 single 1.370 0.020
024 C5 C4 double 1.490 0.020
024 BR19 C4 single 1.995 0.020
024 C9 C5 single 1.490 0.020
024 O7 C6 deloc 1.250 0.020
024 O8 C6 deloc 1.250 0.020
024 C9 C10 single 1.390 0.020
024 C14 C9 double 1.390 0.020
024 C10 C11 double 1.390 0.020
024 H10 C10 single 1.083 0.020
024 C11 C12 single 1.390 0.020
024 N27 C11 single 1.350 0.020
024 C12 C13 double 1.390 0.020
024 H12 C12 single 1.083 0.020
024 C13 C14 single 1.390 0.020
024 H13 C13 single 1.083 0.020
024 H14 C14 single 1.083 0.020
024 O20 C21 single 1.426 0.020
024 C21 C22 single 1.510 0.020
024 H211 C21 single 1.092 0.020
024 H212 C21 single 1.092 0.020
024 O25 C22 deloc 1.250 0.020
024 C22 O26 deloc 1.250 0.020
024 C28 N27 single 1.450 0.020
024 HN27 N27 single 1.010 0.020
024 C28 C30 single 1.524 0.020
024 C34 C28 single 1.524 0.020
024 H28 C28 single 1.099 0.020
024 C30 C31 single 1.524 0.020
024 H301 C30 single 1.092 0.020
024 H302 C30 single 1.092 0.020
024 C31 C32 single 1.524 0.020
024 H311 C31 single 1.092 0.020
024 H312 C31 single 1.092 0.020
024 C32 C33 single 1.524 0.020
024 H321 C32 single 1.092 0.020
024 H322 C32 single 1.092 0.020
024 C33 C34 single 1.524 0.020
024 H331 C33 single 1.092 0.020
024 H332 C33 single 1.092 0.020
024 H341 C34 single 1.092 0.020
024 H342 C34 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
024 O26 C22 O25 123.000 3.000
024 O26 C22 C21 118.500 3.000
024 O25 C22 C21 118.500 3.000
024 C22 C21 H211 109.470 3.000
024 C22 C21 H212 109.470 3.000
024 C22 C21 O20 109.470 3.000
024 H211 C21 H212 107.900 3.000
024 H211 C21 O20 109.470 3.000
024 H212 C21 O20 109.470 3.000
024 C21 O20 C3 120.000 3.000
024 O20 C3 C2 108.000 3.000
024 O20 C3 C4 108.000 3.000
024 C2 C3 C4 108.000 3.000
024 C3 C2 C6 117.000 3.000
024 C3 C2 S1 108.000 3.000
024 C6 C2 S1 108.000 3.000
024 C2 C6 O8 120.000 3.000
024 C2 C6 O7 120.000 3.000
024 O8 C6 O7 123.000 3.000
024 C3 C4 BR19 108.000 3.000
024 C3 C4 C5 108.000 3.000
024 BR19 C4 C5 108.000 3.000
024 C4 C5 S1 108.000 3.000
024 C4 C5 C9 126.000 3.000
024 S1 C5 C9 108.000 3.000
024 C5 S1 C2 98.344 3.000
024 C5 C9 C14 120.000 3.000
024 C5 C9 C10 120.000 3.000
024 C14 C9 C10 120.000 3.000
024 C9 C14 H14 120.000 3.000
024 C9 C14 C13 120.000 3.000
024 H14 C14 C13 120.000 3.000
024 C14 C13 H13 120.000 3.000
024 C14 C13 C12 120.000 3.000
024 H13 C13 C12 120.000 3.000
024 C13 C12 H12 120.000 3.000
024 C13 C12 C11 120.000 3.000
024 H12 C12 C11 120.000 3.000
024 C12 C11 C10 120.000 3.000
024 C12 C11 N27 120.000 3.000
024 C10 C11 N27 120.000 3.000
024 C11 C10 H10 120.000 3.000
024 C11 C10 C9 120.000 3.000
024 H10 C10 C9 120.000 3.000
024 C11 N27 HN27 120.000 3.000
024 C11 N27 C28 120.000 3.000
024 HN27 N27 C28 118.500 3.000
024 N27 C28 H28 108.550 3.000
024 N27 C28 C34 110.000 3.000
024 N27 C28 C30 110.000 3.000
024 H28 C28 C34 108.340 3.000
024 H28 C28 C30 108.340 3.000
024 C34 C28 C30 109.470 3.000
024 C28 C34 H341 109.470 3.000
024 C28 C34 H342 109.470 3.000
024 C28 C34 C33 111.000 3.000
024 H341 C34 H342 107.900 3.000
024 H341 C34 C33 109.470 3.000
024 H342 C34 C33 109.470 3.000
024 C34 C33 H331 109.470 3.000
024 C34 C33 H332 109.470 3.000
024 C34 C33 C32 111.000 3.000
024 H331 C33 H332 107.900 3.000
024 H331 C33 C32 109.470 3.000
024 H332 C33 C32 109.470 3.000
024 C33 C32 H321 109.470 3.000
024 C33 C32 H322 109.470 3.000
024 C33 C32 C31 111.000 3.000
024 H321 C32 H322 107.900 3.000
024 H321 C32 C31 109.470 3.000
024 H322 C32 C31 109.470 3.000
024 C32 C31 H311 109.470 3.000
024 C32 C31 H312 109.470 3.000
024 C32 C31 C30 111.000 3.000
024 H311 C31 H312 107.900 3.000
024 H311 C31 C30 109.470 3.000
024 H312 C31 C30 109.470 3.000
024 C31 C30 H302 109.470 3.000
024 C31 C30 H301 109.470 3.000
024 C31 C30 C28 111.000 3.000
024 H302 C30 H301 107.900 3.000
024 H302 C30 C28 109.470 3.000
024 H301 C30 C28 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
024 var_1 O26 C22 C21 O20 0.030 20.000 3
024 var_2 C22 C21 O20 C3 -179.971 20.000 1
024 var_3 C21 O20 C3 C4 89.997 20.000 1
024 CONST_1 O20 C3 C2 C6 0.000 0.000 0
024 var_4 C3 C2 C6 O7 -0.448 20.000 1
024 CONST_2 O20 C3 C4 C5 180.000 0.000 0
024 CONST_3 C3 C4 C5 C9 180.000 0.000 0
024 CONST_4 C4 C5 S1 C2 0.000 0.000 0
024 CONST_5 C5 S1 C2 C3 0.000 0.000 0
024 var_5 C4 C5 C9 C14 40.010 20.000 1
024 CONST_6 C5 C9 C10 C11 180.000 0.000 0
024 CONST_7 C5 C9 C14 C13 180.000 0.000 0
024 CONST_8 C9 C14 C13 C12 0.000 0.000 0
024 CONST_9 C14 C13 C12 C11 0.000 0.000 0
024 CONST_10 C13 C12 C11 N27 180.000 0.000 0
024 CONST_11 C12 C11 C10 C9 0.000 0.000 0
024 var_6 C12 C11 N27 C28 -0.021 20.000 1
024 var_7 C11 N27 C28 C34 -84.980 20.000 3
024 var_8 N27 C28 C30 C31 180.000 20.000 3
024 var_9 N27 C28 C34 C33 180.000 20.000 3
024 var_10 C28 C34 C33 C32 60.000 20.000 3
024 var_11 C34 C33 C32 C31 -60.000 20.000 3
024 var_12 C33 C32 C31 C30 60.000 20.000 3
024 var_13 C32 C31 C30 C28 -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
024 chir_01 C28 N27 C30 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
024 plan-1 C2 0.020
024 plan-1 S1 0.020
024 plan-1 C3 0.020
024 plan-1 C6 0.020
024 plan-1 C4 0.020
024 plan-1 C5 0.020
024 plan-1 O20 0.020
024 plan-1 BR19 0.020
024 plan-1 C9 0.020
024 plan-2 C6 0.020
024 plan-2 C2 0.020
024 plan-2 O7 0.020
024 plan-2 O8 0.020
024 plan-3 C9 0.020
024 plan-3 C5 0.020
024 plan-3 C10 0.020
024 plan-3 C14 0.020
024 plan-3 C11 0.020
024 plan-3 C12 0.020
024 plan-3 C13 0.020
024 plan-3 H10 0.020
024 plan-3 N27 0.020
024 plan-3 H12 0.020
024 plan-3 H13 0.020
024 plan-3 H14 0.020
024 plan-3 HN27 0.020
024 plan-4 C22 0.020
024 plan-4 C21 0.020
024 plan-4 O25 0.020
024 plan-4 O26 0.020
024 plan-5 N27 0.020
024 plan-5 C11 0.020
024 plan-5 C28 0.020
024 plan-5 HN27 0.020
# ------------------------------------------------------
|
