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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
276 276 '4-[[2-[[4-chloro-3-(trifluoromethyl)' non-polymer 47 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_276
#
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
276 F47 F F 0.000 0.000 0.000 0.000
276 C43 C CT 0.000 -0.502 -0.238 1.284
276 F45 F F 0.000 -0.661 0.980 1.955
276 F46 F F 0.000 0.392 -1.047 1.992
276 C35 C CR6 0.000 -1.836 -0.932 1.182
276 C34 C CR16 0.000 -2.964 -0.342 1.715
276 H34 H H 0.000 -2.890 0.621 2.206
276 C36 C CR6 0.000 -1.928 -2.162 0.554
276 CL44 CL CL 0.000 -0.507 -2.901 -0.115
276 C37 C CR16 0.000 -3.151 -2.802 0.457
276 H37 H H 0.000 -3.221 -3.762 -0.040
276 C38 C CR16 0.000 -4.282 -2.219 0.993
276 H38 H H 0.000 -5.237 -2.725 0.926
276 C33 C CR6 0.000 -4.193 -0.982 1.620
276 N32 N NH1 0.000 -5.337 -0.386 2.159
276 HN32 H H 0.000 -5.261 0.213 2.969
276 C28 C CR5 0.000 -6.571 -0.615 1.584
276 N27 N NR15 0.000 -7.745 -0.046 1.991
276 HN27 H H 0.000 -7.866 0.626 2.776
276 C20 C CR56 0.000 -8.745 -0.530 1.163
276 C19 C CR16 0.000 -10.113 -0.321 1.087
276 H19 H H 0.000 -10.599 0.350 1.783
276 N29 N NRD5 0.000 -6.791 -1.410 0.567
276 C21 C CR56 0.000 -8.116 -1.401 0.259
276 C22 C CR16 0.000 -8.878 -2.053 -0.714
276 H22 H H 0.000 -8.401 -2.724 -1.418
276 C23 C CR16 0.000 -10.236 -1.842 -0.776
276 H23 H H 0.000 -10.827 -2.354 -1.525
276 C18 C CR6 0.000 -10.856 -0.974 0.118
276 O17 O O2 0.000 -12.198 -0.769 0.043
276 C6 C CR6 0.000 -12.637 0.372 -0.546
276 C1 C CR16 0.000 -11.738 1.340 -0.985
276 H1 H H 0.000 -10.672 1.195 -0.857
276 C5 C CR16 0.000 -13.999 0.601 -0.731
276 H5 H H 0.000 -14.729 -0.128 -0.401
276 C4 C CR6 0.000 -14.406 1.781 -1.345
276 N3 N NRD6 0.000 -13.512 2.677 -1.747
276 C2 C CR16 0.000 -12.219 2.488 -1.586
276 H2 H H 0.000 -11.523 3.243 -1.929
276 C10 C C 0.000 -15.851 2.041 -1.549
276 O11 O O 0.000 -16.672 1.225 -1.183
276 N12 N NH1 0.000 -16.252 3.183 -2.143
276 HN12 H H 0.000 -15.568 3.861 -2.448
276 C13 C CH3 0.000 -17.680 3.440 -2.345
276 H133 H H 0.000 -17.810 4.377 -2.823
276 H132 H H 0.000 -18.097 2.677 -2.953
276 H131 H H 0.000 -18.177 3.452 -1.409
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
276 F47 n/a C43 START
276 C43 F47 C35 .
276 F45 C43 . .
276 F46 C43 . .
276 C35 C43 C36 .
276 C34 C35 H34 .
276 H34 C34 . .
276 C36 C35 C37 .
276 CL44 C36 . .
276 C37 C36 C38 .
276 H37 C37 . .
276 C38 C37 C33 .
276 H38 C38 . .
276 C33 C38 N32 .
276 N32 C33 C28 .
276 HN32 N32 . .
276 C28 N32 N29 .
276 N27 C28 C20 .
276 HN27 N27 . .
276 C20 N27 C19 .
276 C19 C20 H19 .
276 H19 C19 . .
276 N29 C28 C21 .
276 C21 N29 C22 .
276 C22 C21 C23 .
276 H22 C22 . .
276 C23 C22 C18 .
276 H23 C23 . .
276 C18 C23 O17 .
276 O17 C18 C6 .
276 C6 O17 C5 .
276 C1 C6 H1 .
276 H1 C1 . .
276 C5 C6 C4 .
276 H5 C5 . .
276 C4 C5 C10 .
276 N3 C4 C2 .
276 C2 N3 H2 .
276 H2 C2 . .
276 C10 C4 N12 .
276 O11 C10 . .
276 N12 C10 C13 .
276 HN12 N12 . .
276 C13 N12 H131 .
276 H133 C13 . .
276 H132 C13 . .
276 H131 C13 . END
276 C1 C2 . ADD
276 C18 C19 . ADD
276 C20 C21 . ADD
276 C33 C34 . 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
276 C13 N12 single 1.450 0.020
276 N12 C10 single 1.330 0.020
276 O11 C10 double 1.220 0.020
276 C10 C4 single 1.500 0.020
276 N3 C4 double 1.350 0.020
276 C2 N3 single 1.337 0.020
276 C4 C5 single 1.390 0.020
276 C1 C2 double 1.390 0.020
276 C5 C6 double 1.390 0.020
276 C1 C6 single 1.390 0.020
276 C6 O17 single 1.370 0.020
276 O17 C18 single 1.370 0.020
276 C18 C19 double 1.390 0.020
276 C19 C20 single 1.390 0.020
276 C18 C23 single 1.390 0.020
276 C38 C37 double 1.390 0.020
276 C37 C36 single 1.390 0.020
276 CL44 C36 single 1.795 0.020
276 C20 N27 single 1.340 0.020
276 C20 C21 double 1.490 0.020
276 C33 C38 single 1.390 0.020
276 N27 C28 single 1.340 0.020
276 C23 C22 double 1.390 0.020
276 C36 C35 double 1.487 0.020
276 C22 C21 single 1.390 0.020
276 C21 N29 single 1.350 0.020
276 C28 N32 single 1.350 0.020
276 N29 C28 double 1.350 0.020
276 N32 C33 single 1.350 0.020
276 C33 C34 double 1.390 0.020
276 C34 C35 single 1.390 0.020
276 C35 C43 single 1.500 0.020
276 F46 C43 single 1.320 0.020
276 F45 C43 single 1.320 0.020
276 C43 F47 single 1.320 0.020
276 H1 C1 single 1.083 0.020
276 H2 C2 single 1.083 0.020
276 H5 C5 single 1.083 0.020
276 HN12 N12 single 1.010 0.020
276 H131 C13 single 1.059 0.020
276 H132 C13 single 1.059 0.020
276 H133 C13 single 1.059 0.020
276 H19 C19 single 1.083 0.020
276 H22 C22 single 1.083 0.020
276 H23 C23 single 1.083 0.020
276 HN27 N27 single 1.040 0.020
276 HN32 N32 single 1.010 0.020
276 H34 C34 single 1.083 0.020
276 H37 C37 single 1.083 0.020
276 H38 C38 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
276 F47 C43 F45 109.470 3.000
276 F47 C43 F46 109.470 3.000
276 F47 C43 C35 109.470 3.000
276 F45 C43 F46 109.470 3.000
276 F45 C43 C35 109.470 3.000
276 F46 C43 C35 109.470 3.000
276 C43 C35 C34 120.000 3.000
276 C43 C35 C36 120.000 3.000
276 C34 C35 C36 120.000 3.000
276 C35 C34 H34 120.000 3.000
276 C35 C34 C33 120.000 3.000
276 H34 C34 C33 120.000 3.000
276 C35 C36 CL44 120.000 3.000
276 C35 C36 C37 120.000 3.000
276 CL44 C36 C37 120.000 3.000
276 C36 C37 H37 120.000 3.000
276 C36 C37 C38 120.000 3.000
276 H37 C37 C38 120.000 3.000
276 C37 C38 H38 120.000 3.000
276 C37 C38 C33 120.000 3.000
276 H38 C38 C33 120.000 3.000
276 C38 C33 N32 120.000 3.000
276 C38 C33 C34 120.000 3.000
276 N32 C33 C34 120.000 3.000
276 C33 N32 HN32 120.000 3.000
276 C33 N32 C28 120.000 3.000
276 HN32 N32 C28 120.000 3.000
276 N32 C28 N27 108.000 3.000
276 N32 C28 N29 108.000 3.000
276 N27 C28 N29 108.000 3.000
276 C28 N27 HN27 126.000 3.000
276 C28 N27 C20 108.000 3.000
276 HN27 N27 C20 126.000 3.000
276 N27 C20 C19 132.000 3.000
276 N27 C20 C21 108.000 3.000
276 C19 C20 C21 120.000 3.000
276 C20 C19 H19 120.000 3.000
276 C20 C19 C18 120.000 3.000
276 H19 C19 C18 120.000 3.000
276 C28 N29 C21 108.000 3.000
276 N29 C21 C22 132.000 3.000
276 N29 C21 C20 108.000 3.000
276 C22 C21 C20 120.000 3.000
276 C21 C22 H22 120.000 3.000
276 C21 C22 C23 120.000 3.000
276 H22 C22 C23 120.000 3.000
276 C22 C23 H23 120.000 3.000
276 C22 C23 C18 120.000 3.000
276 H23 C23 C18 120.000 3.000
276 C23 C18 O17 120.000 3.000
276 C23 C18 C19 120.000 3.000
276 O17 C18 C19 120.000 3.000
276 C18 O17 C6 120.000 3.000
276 O17 C6 C1 120.000 3.000
276 O17 C6 C5 120.000 3.000
276 C1 C6 C5 120.000 3.000
276 C6 C1 H1 120.000 3.000
276 C6 C1 C2 120.000 3.000
276 H1 C1 C2 120.000 3.000
276 C6 C5 H5 120.000 3.000
276 C6 C5 C4 120.000 3.000
276 H5 C5 C4 120.000 3.000
276 C5 C4 N3 120.000 3.000
276 C5 C4 C10 120.000 3.000
276 N3 C4 C10 120.000 3.000
276 C4 N3 C2 120.000 3.000
276 N3 C2 H2 120.000 3.000
276 N3 C2 C1 120.000 3.000
276 H2 C2 C1 120.000 3.000
276 C4 C10 O11 120.500 3.000
276 C4 C10 N12 120.000 3.000
276 O11 C10 N12 123.000 3.000
276 C10 N12 HN12 120.000 3.000
276 C10 N12 C13 121.500 3.000
276 HN12 N12 C13 118.500 3.000
276 N12 C13 H133 109.470 3.000
276 N12 C13 H132 109.470 3.000
276 N12 C13 H131 109.470 3.000
276 H133 C13 H132 109.470 3.000
276 H133 C13 H131 109.470 3.000
276 H132 C13 H131 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
276 var_1 F47 C43 C35 C36 59.950 20.000 1
276 CONST_1 C43 C35 C34 C33 180.000 0.000 0
276 CONST_2 C43 C35 C36 C37 180.000 0.000 0
276 CONST_3 C35 C36 C37 C38 0.000 0.000 0
276 CONST_4 C36 C37 C38 C33 0.000 0.000 0
276 CONST_5 C37 C38 C33 N32 180.000 0.000 0
276 CONST_6 C38 C33 C34 C35 0.000 0.000 0
276 var_2 C38 C33 N32 C28 -30.837 20.000 1
276 var_3 C33 N32 C28 N29 2.744 20.000 1
276 CONST_7 N32 C28 N27 C20 180.000 0.000 0
276 CONST_8 C28 N27 C20 C19 180.000 0.000 0
276 CONST_9 N27 C20 C21 N29 0.000 0.000 0
276 CONST_10 N27 C20 C19 C18 180.000 0.000 0
276 CONST_11 N32 C28 N29 C21 180.000 0.000 0
276 CONST_12 C28 N29 C21 C22 180.000 0.000 0
276 CONST_13 N29 C21 C22 C23 180.000 0.000 0
276 CONST_14 C21 C22 C23 C18 0.000 0.000 0
276 CONST_15 C22 C23 C18 O17 180.000 0.000 0
276 CONST_16 C23 C18 C19 C20 0.000 0.000 0
276 var_4 C23 C18 O17 C6 -101.719 20.000 1
276 var_5 C18 O17 C6 C5 175.889 20.000 1
276 CONST_17 O17 C6 C1 C2 180.000 0.000 0
276 CONST_18 C6 C1 C2 N3 0.000 0.000 0
276 CONST_19 O17 C6 C5 C4 180.000 0.000 0
276 CONST_20 C6 C5 C4 C10 180.000 0.000 0
276 CONST_21 C5 C4 N3 C2 0.000 0.000 0
276 CONST_22 C4 N3 C2 C1 0.000 0.000 0
276 var_6 C5 C4 C10 N12 179.952 20.000 1
276 CONST_23 C4 C10 N12 C13 180.000 0.000 0
276 var_7 C10 N12 C13 H131 60.013 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
276 chir_01 C43 C35 F45 F46 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
276 plan-1 C1 0.020
276 plan-1 C2 0.020
276 plan-1 C6 0.020
276 plan-1 H1 0.020
276 plan-1 N3 0.020
276 plan-1 C4 0.020
276 plan-1 C5 0.020
276 plan-1 H2 0.020
276 plan-1 C10 0.020
276 plan-1 H5 0.020
276 plan-1 O17 0.020
276 plan-2 C10 0.020
276 plan-2 C4 0.020
276 plan-2 O11 0.020
276 plan-2 N12 0.020
276 plan-2 HN12 0.020
276 plan-3 N12 0.020
276 plan-3 C10 0.020
276 plan-3 C13 0.020
276 plan-3 HN12 0.020
276 plan-4 C18 0.020
276 plan-4 O17 0.020
276 plan-4 C19 0.020
276 plan-4 C23 0.020
276 plan-4 C22 0.020
276 plan-4 C20 0.020
276 plan-4 H19 0.020
276 plan-4 C21 0.020
276 plan-4 N27 0.020
276 plan-4 C28 0.020
276 plan-4 N29 0.020
276 plan-4 H22 0.020
276 plan-4 H23 0.020
276 plan-4 HN27 0.020
276 plan-4 N32 0.020
276 plan-4 HN32 0.020
276 plan-5 N32 0.020
276 plan-5 C28 0.020
276 plan-5 C33 0.020
276 plan-5 HN32 0.020
276 plan-6 C33 0.020
276 plan-6 N32 0.020
276 plan-6 C34 0.020
276 plan-6 C38 0.020
276 plan-6 C35 0.020
276 plan-6 C36 0.020
276 plan-6 C37 0.020
276 plan-6 H34 0.020
276 plan-6 C43 0.020
276 plan-6 CL44 0.020
276 plan-6 H37 0.020
276 plan-6 H38 0.020
276 plan-6 HN32 0.020
# ------------------------------------------------------
|
