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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
2KL 2KL '2-amino-4-[2,4-dichloro-5-(2-pyrroli' non-polymer 54 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2KL
#
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
2KL CL2 CL CL 0.000 0.000 0.000 0.000
2KL C19 C CR6 0.000 -1.543 0.755 -0.245
2KL C18 C CR6 0.000 -2.702 0.114 0.177
2KL O24 O O2 0.000 -2.625 -1.100 0.781
2KL C25 C CH2 0.000 -3.855 -1.701 1.191
2KL H251 H H 0.000 -4.497 -1.845 0.319
2KL H252 H H 0.000 -4.358 -1.047 1.907
2KL C26 C CH2 0.000 -3.570 -3.054 1.846
2KL H261 H H 0.000 -2.990 -3.675 1.160
2KL H262 H H 0.000 -4.514 -3.553 2.077
2KL N27 N NT 0.000 -2.808 -2.847 3.085
2KL C31 C CH2 0.000 -1.438 -2.376 2.791
2KL H311 H H 0.000 -1.367 -1.287 2.836
2KL H312 H H 0.000 -1.092 -2.722 1.815
2KL C30 C CH2 0.000 -0.558 -3.000 3.904
2KL H301 H H 0.000 -0.603 -2.450 4.846
2KL H302 H H 0.000 0.485 -3.126 3.607
2KL C29 C CH2 0.000 -1.220 -4.391 4.082
2KL H291 H H 0.000 -1.070 -4.801 5.083
2KL H292 H H 0.000 -0.879 -5.115 3.338
2KL C28 C CH2 0.000 -2.719 -4.095 3.865
2KL H282 H H 0.000 -3.227 -3.964 4.822
2KL H281 H H 0.000 -3.194 -4.907 3.310
2KL C17 C CR16 0.000 -3.935 0.713 -0.017
2KL H17 H H 0.000 -4.839 0.215 0.311
2KL C20 C CR16 0.000 -1.616 1.990 -0.865
2KL H20 H H 0.000 -0.710 2.482 -1.196
2KL C21 C CR6 0.000 -2.842 2.595 -1.063
2KL CL1 CL CL 0.000 -2.929 4.145 -1.841
2KL C10 C CR6 0.000 -4.010 1.961 -0.636
2KL C4 C CR6 0.000 -5.325 2.607 -0.847
2KL N1 N NRD6 0.000 -5.513 3.875 -0.510
2KL C2 C CR6 0.000 -6.687 4.465 -0.686
2KL N11 N NH2 0.000 -6.836 5.788 -0.307
2KL H112 H H 0.000 -6.057 6.299 0.099
2KL H111 H H 0.000 -7.724 6.263 -0.430
2KL N3 N NRD6 0.000 -7.720 3.831 -1.210
2KL C6 C CR56 0.000 -7.624 2.554 -1.589
2KL S7 S S2 0.000 -8.805 1.465 -2.307
2KL C5 C CR56 0.000 -6.405 1.877 -1.422
2KL C9 C CR15 0.000 -6.458 0.552 -1.863
2KL H9 H H 0.000 -5.603 -0.111 -1.805
2KL C8 C CR5 0.000 -7.636 0.157 -2.363
2KL C12 C C 0.000 -7.913 -1.188 -2.882
2KL O13 O O 0.000 -7.038 -2.033 -2.881
2KL N14 N NH1 0.000 -9.140 -1.488 -3.355
2KL H14 H H 0.000 -9.866 -0.787 -3.355
2KL C15 C CH2 0.000 -9.418 -2.832 -3.867
2KL H151 H H 0.000 -9.253 -3.565 -3.074
2KL H152 H H 0.000 -8.752 -3.048 -4.704
2KL C16 C CH3 0.000 -10.873 -2.908 -4.337
2KL H163 H H 0.000 -11.078 -3.879 -4.709
2KL H162 H H 0.000 -11.522 -2.699 -3.525
2KL H161 H H 0.000 -11.036 -2.197 -5.107
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
2KL CL2 n/a C19 START
2KL C19 CL2 C20 .
2KL C18 C19 C17 .
2KL O24 C18 C25 .
2KL C25 O24 C26 .
2KL H251 C25 . .
2KL H252 C25 . .
2KL C26 C25 N27 .
2KL H261 C26 . .
2KL H262 C26 . .
2KL N27 C26 C31 .
2KL C31 N27 C30 .
2KL H311 C31 . .
2KL H312 C31 . .
2KL C30 C31 C29 .
2KL H301 C30 . .
2KL H302 C30 . .
2KL C29 C30 C28 .
2KL H291 C29 . .
2KL H292 C29 . .
2KL C28 C29 H281 .
2KL H282 C28 . .
2KL H281 C28 . .
2KL C17 C18 H17 .
2KL H17 C17 . .
2KL C20 C19 C21 .
2KL H20 C20 . .
2KL C21 C20 C10 .
2KL CL1 C21 . .
2KL C10 C21 C4 .
2KL C4 C10 C5 .
2KL N1 C4 C2 .
2KL C2 N1 N3 .
2KL N11 C2 H111 .
2KL H112 N11 . .
2KL H111 N11 . .
2KL N3 C2 C6 .
2KL C6 N3 S7 .
2KL S7 C6 . .
2KL C5 C4 C9 .
2KL C9 C5 C8 .
2KL H9 C9 . .
2KL C8 C9 C12 .
2KL C12 C8 N14 .
2KL O13 C12 . .
2KL N14 C12 C15 .
2KL H14 N14 . .
2KL C15 N14 C16 .
2KL H151 C15 . .
2KL H152 C15 . .
2KL C16 C15 H161 .
2KL H163 C16 . .
2KL H162 C16 . .
2KL H161 C16 . END
2KL C8 S7 . ADD
2KL C5 C6 . ADD
2KL C10 C17 . ADD
2KL N27 C28 . 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
2KL O13 C12 double 1.220 0.020
2KL N14 C12 single 1.330 0.020
2KL C12 C8 single 1.490 0.020
2KL C15 N14 single 1.450 0.020
2KL C16 C15 single 1.513 0.020
2KL C8 S7 single 1.745 0.020
2KL C8 C9 double 1.387 0.020
2KL S7 C6 single 1.695 0.020
2KL C9 C5 single 1.440 0.020
2KL C5 C6 single 1.490 0.020
2KL C5 C4 double 1.490 0.020
2KL C6 N3 double 1.355 0.020
2KL N3 C2 single 1.350 0.020
2KL N11 C2 single 1.355 0.020
2KL C2 N1 double 1.350 0.020
2KL N1 C4 single 1.350 0.020
2KL C4 C10 single 1.487 0.020
2KL C10 C17 single 1.390 0.020
2KL C10 C21 double 1.487 0.020
2KL C17 C18 double 1.390 0.020
2KL CL1 C21 single 1.795 0.020
2KL C21 C20 single 1.390 0.020
2KL C20 C19 double 1.390 0.020
2KL C19 CL2 single 1.795 0.020
2KL C18 C19 single 1.487 0.020
2KL O24 C18 single 1.370 0.020
2KL C25 O24 single 1.426 0.020
2KL C26 C25 single 1.524 0.020
2KL N27 C26 single 1.469 0.020
2KL N27 C28 single 1.469 0.020
2KL C31 N27 single 1.469 0.020
2KL C28 C29 single 1.524 0.020
2KL C30 C31 single 1.524 0.020
2KL C29 C30 single 1.524 0.020
2KL H14 N14 single 1.010 0.020
2KL H151 C15 single 1.092 0.020
2KL H152 C15 single 1.092 0.020
2KL H161 C16 single 1.059 0.020
2KL H162 C16 single 1.059 0.020
2KL H163 C16 single 1.059 0.020
2KL H9 C9 single 1.083 0.020
2KL H111 N11 single 1.010 0.020
2KL H112 N11 single 1.010 0.020
2KL H17 C17 single 1.083 0.020
2KL H20 C20 single 1.083 0.020
2KL H251 C25 single 1.092 0.020
2KL H252 C25 single 1.092 0.020
2KL H261 C26 single 1.092 0.020
2KL H262 C26 single 1.092 0.020
2KL H281 C28 single 1.092 0.020
2KL H282 C28 single 1.092 0.020
2KL H311 C31 single 1.092 0.020
2KL H312 C31 single 1.092 0.020
2KL H291 C29 single 1.092 0.020
2KL H292 C29 single 1.092 0.020
2KL H301 C30 single 1.092 0.020
2KL H302 C30 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
2KL CL2 C19 C18 120.000 3.000
2KL CL2 C19 C20 120.000 3.000
2KL C18 C19 C20 120.000 3.000
2KL C19 C18 O24 120.000 3.000
2KL C19 C18 C17 120.000 3.000
2KL O24 C18 C17 120.000 3.000
2KL C18 O24 C25 120.000 3.000
2KL O24 C25 H251 109.470 3.000
2KL O24 C25 H252 109.470 3.000
2KL O24 C25 C26 109.470 3.000
2KL H251 C25 H252 107.900 3.000
2KL H251 C25 C26 109.470 3.000
2KL H252 C25 C26 109.470 3.000
2KL C25 C26 H261 109.470 3.000
2KL C25 C26 H262 109.470 3.000
2KL C25 C26 N27 109.470 3.000
2KL H261 C26 H262 107.900 3.000
2KL H261 C26 N27 109.470 3.000
2KL H262 C26 N27 109.470 3.000
2KL C26 N27 C31 109.470 3.000
2KL C26 N27 C28 109.470 3.000
2KL C31 N27 C28 109.470 3.000
2KL N27 C31 H311 109.470 3.000
2KL N27 C31 H312 109.470 3.000
2KL N27 C31 C30 109.470 3.000
2KL H311 C31 H312 107.900 3.000
2KL H311 C31 C30 109.470 3.000
2KL H312 C31 C30 109.470 3.000
2KL C31 C30 H301 109.470 3.000
2KL C31 C30 H302 109.470 3.000
2KL C31 C30 C29 111.000 3.000
2KL H301 C30 H302 107.900 3.000
2KL H301 C30 C29 109.470 3.000
2KL H302 C30 C29 109.470 3.000
2KL C30 C29 H291 109.470 3.000
2KL C30 C29 H292 109.470 3.000
2KL C30 C29 C28 111.000 3.000
2KL H291 C29 H292 107.900 3.000
2KL H291 C29 C28 109.470 3.000
2KL H292 C29 C28 109.470 3.000
2KL C29 C28 H282 109.470 3.000
2KL C29 C28 H281 109.470 3.000
2KL C29 C28 N27 109.470 3.000
2KL H282 C28 H281 107.900 3.000
2KL H282 C28 N27 109.470 3.000
2KL H281 C28 N27 109.470 3.000
2KL C18 C17 H17 120.000 3.000
2KL C18 C17 C10 120.000 3.000
2KL H17 C17 C10 120.000 3.000
2KL C19 C20 H20 120.000 3.000
2KL C19 C20 C21 120.000 3.000
2KL H20 C20 C21 120.000 3.000
2KL C20 C21 CL1 120.000 3.000
2KL C20 C21 C10 120.000 3.000
2KL CL1 C21 C10 120.000 3.000
2KL C21 C10 C4 120.000 3.000
2KL C21 C10 C17 120.000 3.000
2KL C4 C10 C17 120.000 3.000
2KL C10 C4 N1 120.000 3.000
2KL C10 C4 C5 120.000 3.000
2KL N1 C4 C5 120.000 3.000
2KL C4 N1 C2 120.000 3.000
2KL N1 C2 N11 120.000 3.000
2KL N1 C2 N3 120.000 3.000
2KL N11 C2 N3 120.000 3.000
2KL C2 N11 H112 120.000 3.000
2KL C2 N11 H111 120.000 3.000
2KL H112 N11 H111 120.000 3.000
2KL C2 N3 C6 120.000 3.000
2KL N3 C6 S7 120.000 3.000
2KL N3 C6 C5 120.000 3.000
2KL S7 C6 C5 120.000 3.000
2KL C6 S7 C8 91.570 3.000
2KL C4 C5 C9 132.000 3.000
2KL C4 C5 C6 120.000 3.000
2KL C9 C5 C6 120.000 3.000
2KL C5 C9 H9 108.000 3.000
2KL C5 C9 C8 108.000 3.000
2KL H9 C9 C8 126.000 3.000
2KL C9 C8 C12 126.000 3.000
2KL C9 C8 S7 108.000 3.000
2KL C12 C8 S7 108.000 3.000
2KL C8 C12 O13 120.500 3.000
2KL C8 C12 N14 120.000 3.000
2KL O13 C12 N14 123.000 3.000
2KL C12 N14 H14 120.000 3.000
2KL C12 N14 C15 121.500 3.000
2KL H14 N14 C15 118.500 3.000
2KL N14 C15 H151 109.470 3.000
2KL N14 C15 H152 109.470 3.000
2KL N14 C15 C16 112.000 3.000
2KL H151 C15 H152 107.900 3.000
2KL H151 C15 C16 109.470 3.000
2KL H152 C15 C16 109.470 3.000
2KL C15 C16 H163 109.470 3.000
2KL C15 C16 H162 109.470 3.000
2KL C15 C16 H161 109.470 3.000
2KL H163 C16 H162 109.470 3.000
2KL H163 C16 H161 109.470 3.000
2KL H162 C16 H161 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
2KL CONST_1 CL2 C19 C18 C17 180.000 0.000 0
2KL var_1 C19 C18 O24 C25 179.969 20.000 1
2KL var_2 C18 O24 C25 C26 -179.999 20.000 1
2KL var_3 O24 C25 C26 N27 65.020 20.000 3
2KL var_4 C25 C26 N27 C31 -69.130 20.000 1
2KL var_5 C26 N27 C28 C29 120.000 20.000 1
2KL var_6 C26 N27 C31 C30 -150.000 20.000 1
2KL var_7 N27 C31 C30 C29 30.000 20.000 3
2KL var_8 C31 C30 C29 C28 -30.000 20.000 3
2KL var_9 C30 C29 C28 N27 30.000 20.000 3
2KL CONST_2 C19 C18 C17 C10 0.000 0.000 0
2KL CONST_3 CL2 C19 C20 C21 180.000 0.000 0
2KL CONST_4 C19 C20 C21 C10 0.000 0.000 0
2KL CONST_5 C20 C21 C10 C4 180.000 0.000 0
2KL CONST_6 C21 C10 C17 C18 0.000 0.000 0
2KL CONST_7 C21 C10 C4 C5 180.000 0.000 0
2KL CONST_8 C10 C4 N1 C2 180.000 0.000 0
2KL CONST_9 C4 N1 C2 N3 0.000 0.000 0
2KL CONST_10 N1 C2 N11 H111 -179.936 0.000 0
2KL CONST_11 N1 C2 N3 C6 0.000 0.000 0
2KL CONST_12 C2 N3 C6 S7 180.000 0.000 0
2KL CONST_13 N3 C6 S7 C8 180.000 0.000 0
2KL CONST_14 C10 C4 C5 C9 0.000 0.000 0
2KL CONST_15 C4 C5 C6 N3 0.000 0.000 0
2KL CONST_16 C4 C5 C9 C8 180.000 0.000 0
2KL CONST_17 C5 C9 C8 C12 180.000 0.000 0
2KL CONST_18 C9 C8 S7 C6 0.000 0.000 0
2KL var_10 C9 C8 C12 N14 179.448 20.000 1
2KL CONST_19 C8 C12 N14 C15 180.000 0.000 0
2KL var_11 C12 N14 C15 C16 179.992 20.000 3
2KL var_12 N14 C15 C16 H161 59.988 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
2KL chir_01 N27 C26 C28 C31 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
2KL plan-1 C12 0.020
2KL plan-1 O13 0.020
2KL plan-1 N14 0.020
2KL plan-1 C8 0.020
2KL plan-1 H14 0.020
2KL plan-2 N14 0.020
2KL plan-2 C12 0.020
2KL plan-2 C15 0.020
2KL plan-2 H14 0.020
2KL plan-3 C8 0.020
2KL plan-3 C12 0.020
2KL plan-3 S7 0.020
2KL plan-3 C9 0.020
2KL plan-3 C5 0.020
2KL plan-3 H9 0.020
2KL plan-3 C6 0.020
2KL plan-3 C4 0.020
2KL plan-3 N3 0.020
2KL plan-3 C2 0.020
2KL plan-3 N1 0.020
2KL plan-3 N11 0.020
2KL plan-3 C10 0.020
2KL plan-3 H112 0.020
2KL plan-3 H111 0.020
2KL plan-4 N11 0.020
2KL plan-4 C2 0.020
2KL plan-4 H111 0.020
2KL plan-4 H112 0.020
2KL plan-5 C10 0.020
2KL plan-5 C4 0.020
2KL plan-5 C17 0.020
2KL plan-5 C21 0.020
2KL plan-5 C20 0.020
2KL plan-5 C19 0.020
2KL plan-5 C18 0.020
2KL plan-5 H17 0.020
2KL plan-5 CL1 0.020
2KL plan-5 H20 0.020
2KL plan-5 CL2 0.020
2KL plan-5 O24 0.020
# ------------------------------------------------------
|
