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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
CLK CLK 'ALPHA-N-DICHLOROACETYL-P-AMINOPHENYL' non-polymer 32 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CLK
#
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
CLK O2 O O 0.000 0.000 0.000 0.000
CLK C2 C C 0.000 -0.884 -0.824 -0.094
CLK C1 C CH1 0.000 -0.548 -2.254 -0.427
CLK H1 H H 0.000 -1.048 -2.540 -1.363
CLK CL1B CL CL 0.000 -1.108 -3.330 0.907
CLK CL1A CL CL 0.000 1.236 -2.423 -0.624
CLK N2 N NH1 0.000 -2.167 -0.462 0.098
CLK H2 H H 0.000 -2.904 -1.149 0.019
CLK C3 C CH1 0.000 -2.494 0.929 0.423
CLK H3 H H 0.000 -1.750 1.596 -0.035
CLK C4 C CH2 0.000 -2.481 1.116 1.940
CLK H4C1 H H 0.000 -2.723 2.154 2.180
CLK H4C2 H H 0.000 -1.488 0.877 2.327
CLK O4 O OH1 0.000 -3.447 0.250 2.535
CLK H4 H H 0.000 -3.438 0.368 3.495
CLK C5 C CH1 0.000 -3.884 1.265 -0.121
CLK H5 H H 0.000 -4.130 2.309 0.122
CLK O5 O OH1 0.000 -4.850 0.398 0.475
CLK HA H H 0.000 -4.634 -0.520 0.261
CLK C6 C CR6 0.000 -3.898 1.081 -1.616
CLK C11 C CR16 0.000 -4.235 -0.145 -2.156
CLK H11 H H 0.000 -4.486 -0.972 -1.504
CLK C10 C CR16 0.000 -4.254 -0.316 -3.527
CLK H10 H H 0.000 -4.527 -1.275 -3.950
CLK C9 C CR6 0.000 -3.921 0.744 -4.362
CLK N9 N NH2 0.000 -3.933 0.573 -5.748
CLK H9N2 H H 0.000 -3.695 1.343 -6.370
CLK H9N1 H H 0.000 -4.181 -0.324 -6.160
CLK C8 C CR16 0.000 -3.582 1.974 -3.815
CLK H8 H H 0.000 -3.326 2.803 -4.463
CLK C7 C CR16 0.000 -3.571 2.140 -2.445
CLK H7 H H 0.000 -3.306 3.099 -2.018
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
CLK O2 n/a C2 START
CLK C2 O2 N2 .
CLK C1 C2 CL1A .
CLK H1 C1 . .
CLK CL1B C1 . .
CLK CL1A C1 . .
CLK N2 C2 C3 .
CLK H2 N2 . .
CLK C3 N2 C5 .
CLK H3 C3 . .
CLK C4 C3 O4 .
CLK H4C1 C4 . .
CLK H4C2 C4 . .
CLK O4 C4 H4 .
CLK H4 O4 . .
CLK C5 C3 C6 .
CLK H5 C5 . .
CLK O5 C5 HA .
CLK HA O5 . .
CLK C6 C5 C11 .
CLK C11 C6 C10 .
CLK H11 C11 . .
CLK C10 C11 C9 .
CLK H10 C10 . .
CLK C9 C10 C8 .
CLK N9 C9 H9N1 .
CLK H9N2 N9 . .
CLK H9N1 N9 . .
CLK C8 C9 C7 .
CLK H8 C8 . .
CLK C7 C8 H7 .
CLK H7 C7 . END
CLK C6 C7 . 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
CLK CL1A C1 single 1.790 0.020
CLK CL1B C1 single 1.790 0.020
CLK C1 C2 single 1.500 0.020
CLK H1 C1 single 1.099 0.020
CLK C2 O2 double 1.220 0.020
CLK N2 C2 single 1.330 0.020
CLK C3 N2 single 1.450 0.020
CLK H2 N2 single 1.010 0.020
CLK C4 C3 single 1.524 0.020
CLK C5 C3 single 1.524 0.020
CLK H3 C3 single 1.099 0.020
CLK O4 C4 single 1.432 0.020
CLK H4C1 C4 single 1.092 0.020
CLK H4C2 C4 single 1.092 0.020
CLK H4 O4 single 0.967 0.020
CLK O5 C5 single 1.432 0.020
CLK C6 C5 single 1.480 0.020
CLK H5 C5 single 1.099 0.020
CLK HA O5 single 0.967 0.020
CLK C6 C7 double 1.390 0.020
CLK C11 C6 single 1.390 0.020
CLK C7 C8 single 1.390 0.020
CLK H7 C7 single 1.083 0.020
CLK C8 C9 double 1.390 0.020
CLK H8 C8 single 1.083 0.020
CLK N9 C9 single 1.355 0.020
CLK C9 C10 single 1.390 0.020
CLK H9N1 N9 single 1.010 0.020
CLK H9N2 N9 single 1.010 0.020
CLK C10 C11 double 1.390 0.020
CLK H10 C10 single 1.083 0.020
CLK H11 C11 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
CLK O2 C2 C1 120.500 3.000
CLK O2 C2 N2 123.000 3.000
CLK C1 C2 N2 116.500 3.000
CLK C2 C1 H1 108.810 3.000
CLK C2 C1 CL1B 109.470 3.000
CLK C2 C1 CL1A 109.470 3.000
CLK H1 C1 CL1B 109.470 3.000
CLK H1 C1 CL1A 109.470 3.000
CLK CL1B C1 CL1A 112.000 3.000
CLK C2 N2 H2 120.000 3.000
CLK C2 N2 C3 121.500 3.000
CLK H2 N2 C3 118.500 3.000
CLK N2 C3 H3 108.550 3.000
CLK N2 C3 C4 110.000 3.000
CLK N2 C3 C5 110.000 3.000
CLK H3 C3 C4 108.340 3.000
CLK H3 C3 C5 108.340 3.000
CLK C4 C3 C5 111.000 3.000
CLK C3 C4 H4C1 109.470 3.000
CLK C3 C4 H4C2 109.470 3.000
CLK C3 C4 O4 109.470 3.000
CLK H4C1 C4 H4C2 107.900 3.000
CLK H4C1 C4 O4 109.470 3.000
CLK H4C2 C4 O4 109.470 3.000
CLK C4 O4 H4 109.470 3.000
CLK C3 C5 H5 108.340 3.000
CLK C3 C5 O5 109.470 3.000
CLK C3 C5 C6 109.470 3.000
CLK H5 C5 O5 109.470 3.000
CLK H5 C5 C6 109.470 3.000
CLK O5 C5 C6 109.470 3.000
CLK C5 O5 HA 109.470 3.000
CLK C5 C6 C11 120.000 3.000
CLK C5 C6 C7 120.000 3.000
CLK C11 C6 C7 120.000 3.000
CLK C6 C11 H11 120.000 3.000
CLK C6 C11 C10 120.000 3.000
CLK H11 C11 C10 120.000 3.000
CLK C11 C10 H10 120.000 3.000
CLK C11 C10 C9 120.000 3.000
CLK H10 C10 C9 120.000 3.000
CLK C10 C9 N9 120.000 3.000
CLK C10 C9 C8 120.000 3.000
CLK N9 C9 C8 120.000 3.000
CLK C9 N9 H9N2 120.000 3.000
CLK C9 N9 H9N1 120.000 3.000
CLK H9N2 N9 H9N1 120.000 3.000
CLK C9 C8 H8 120.000 3.000
CLK C9 C8 C7 120.000 3.000
CLK H8 C8 C7 120.000 3.000
CLK C8 C7 H7 120.000 3.000
CLK C8 C7 C6 120.000 3.000
CLK H7 C7 C6 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
CLK var_1 O2 C2 C1 CL1A 0.054 20.000 3
CLK CONST_1 O2 C2 N2 C3 0.000 0.000 0
CLK var_2 C2 N2 C3 C5 150.017 20.000 3
CLK var_3 N2 C3 C4 O4 -59.970 20.000 3
CLK var_4 C3 C4 O4 H4 179.960 20.000 1
CLK var_5 N2 C3 C5 C6 -59.953 20.000 3
CLK var_6 C3 C5 O5 HA -60.048 20.000 1
CLK var_7 C3 C5 C6 C11 89.940 20.000 1
CLK CONST_2 C5 C6 C7 C8 180.000 0.000 0
CLK CONST_3 C5 C6 C11 C10 180.000 0.000 0
CLK CONST_4 C6 C11 C10 C9 0.000 0.000 0
CLK CONST_5 C11 C10 C9 C8 0.000 0.000 0
CLK CONST_6 C10 C9 N9 H9N1 -0.232 0.000 0
CLK CONST_7 C10 C9 C8 C7 0.000 0.000 0
CLK CONST_8 C9 C8 C7 C6 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
CLK chir_01 C1 CL1A CL1B C2 negativ
CLK chir_02 C3 N2 C4 C5 positiv
CLK chir_03 C5 C3 O5 C6 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
CLK plan-1 C2 0.020
CLK plan-1 C1 0.020
CLK plan-1 O2 0.020
CLK plan-1 N2 0.020
CLK plan-1 H2 0.020
CLK plan-2 N2 0.020
CLK plan-2 C2 0.020
CLK plan-2 C3 0.020
CLK plan-2 H2 0.020
CLK plan-3 C6 0.020
CLK plan-3 C5 0.020
CLK plan-3 C7 0.020
CLK plan-3 C11 0.020
CLK plan-3 C8 0.020
CLK plan-3 C9 0.020
CLK plan-3 C10 0.020
CLK plan-3 H7 0.020
CLK plan-3 H8 0.020
CLK plan-3 N9 0.020
CLK plan-3 H10 0.020
CLK plan-3 H11 0.020
CLK plan-3 H9N2 0.020
CLK plan-3 H9N1 0.020
CLK plan-4 N9 0.020
CLK plan-4 C9 0.020
CLK plan-4 H9N1 0.020
CLK plan-4 H9N2 0.020
# ------------------------------------------------------
|
