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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
KLT KLT '2-chloro-5-[(1S)-1-hydroxy-3-oxo-2H-' non-polymer 33 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KLT
#
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
KLT O3 O O 0.000 0.000 0.000 0.000
KLT C15 C CR5 0.000 -0.916 0.799 0.008
KLT C14 C CR56 0.000 -1.188 1.781 -1.059
KLT C13 C CR16 0.000 -0.547 2.058 -2.268
KLT H13 H H 0.000 0.328 1.490 -2.561
KLT C12 C CR16 0.000 -1.031 3.056 -3.088
KLT H12 H H 0.000 -0.533 3.272 -4.026
KLT C11 C CR16 0.000 -2.149 3.783 -2.719
KLT H11 H H 0.000 -2.523 4.566 -3.368
KLT C10 C CR16 0.000 -2.791 3.513 -1.522
KLT H10 H H 0.000 -3.666 4.083 -1.236
KLT C9 C CR56 0.000 -2.316 2.521 -0.696
KLT N2 N NR15 0.000 -1.826 0.916 0.993
KLT HN2 H H 0.000 -1.857 0.342 1.859
KLT C7 C CT 0.000 -2.765 1.986 0.641
KLT O8 O OH1 0.000 -2.721 3.021 1.624
KLT HO8 H H 0.000 -2.998 2.665 2.479
KLT C6 C CR6 0.000 -4.163 1.433 0.534
KLT C2 C CR16 0.000 -4.357 0.086 0.289
KLT H2 H H 0.000 -3.504 -0.571 0.174
KLT C5 C CR16 0.000 -5.251 2.273 0.681
KLT H5 H H 0.000 -5.099 3.327 0.876
KLT C4 C CR16 0.000 -6.534 1.768 0.578
KLT H4 H H 0.000 -7.386 2.427 0.690
KLT C3 C CR6 0.000 -6.728 0.421 0.332
KLT CL1 CL CL 0.000 -8.338 -0.215 0.203
KLT C1 C CR6 0.000 -5.639 -0.421 0.191
KLT S1 S ST 0.000 -5.886 -2.137 -0.121
KLT O1 O OS 0.000 -4.593 -2.723 -0.186
KLT O2 O OS 0.000 -6.831 -2.221 -1.178
KLT N1 N NH2 0.000 -6.623 -2.778 1.216
KLT HN1A H H 0.000 -6.863 -3.767 1.257
KLT HN1 H H 0.000 -6.847 -2.193 2.020
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
KLT O3 n/a C15 START
KLT C15 O3 N2 .
KLT C14 C15 C9 .
KLT C13 C14 C12 .
KLT H13 C13 . .
KLT C12 C13 C11 .
KLT H12 C12 . .
KLT C11 C12 C10 .
KLT H11 C11 . .
KLT C10 C11 H10 .
KLT H10 C10 . .
KLT C9 C14 . .
KLT N2 C15 C7 .
KLT HN2 N2 . .
KLT C7 N2 C6 .
KLT O8 C7 HO8 .
KLT HO8 O8 . .
KLT C6 C7 C5 .
KLT C2 C6 H2 .
KLT H2 C2 . .
KLT C5 C6 C4 .
KLT H5 C5 . .
KLT C4 C5 C3 .
KLT H4 C4 . .
KLT C3 C4 C1 .
KLT CL1 C3 . .
KLT C1 C3 S1 .
KLT S1 C1 N1 .
KLT O1 S1 . .
KLT O2 S1 . .
KLT N1 S1 HN1 .
KLT HN1A N1 . .
KLT HN1 N1 . END
KLT C1 C2 . ADD
KLT C7 C9 . ADD
KLT C9 C10 . 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
KLT O1 S1 double 1.436 0.020
KLT O2 S1 double 1.436 0.020
KLT N1 S1 single 1.600 0.020
KLT S1 C1 single 1.595 0.020
KLT C1 C2 double 1.390 0.020
KLT C1 C3 single 1.487 0.020
KLT C2 C6 single 1.390 0.020
KLT CL1 C3 single 1.795 0.020
KLT C3 C4 double 1.390 0.020
KLT C4 C5 single 1.390 0.020
KLT C5 C6 double 1.390 0.020
KLT C6 C7 single 1.500 0.020
KLT O8 C7 single 1.432 0.020
KLT C7 C9 single 1.500 0.020
KLT C7 N2 single 1.462 0.020
KLT C9 C10 double 1.390 0.020
KLT C9 C14 single 1.490 0.020
KLT C10 C11 single 1.390 0.020
KLT C11 C12 double 1.390 0.020
KLT C12 C13 single 1.390 0.020
KLT C13 C14 double 1.390 0.020
KLT C14 C15 single 1.490 0.020
KLT C15 O3 double 1.285 0.020
KLT N2 C15 single 1.340 0.020
KLT HN1 N1 single 1.010 0.020
KLT HN1A N1 single 1.010 0.020
KLT H2 C2 single 1.083 0.020
KLT H4 C4 single 1.083 0.020
KLT H5 C5 single 1.083 0.020
KLT HO8 O8 single 0.967 0.020
KLT H10 C10 single 1.083 0.020
KLT H11 C11 single 1.083 0.020
KLT H12 C12 single 1.083 0.020
KLT H13 C13 single 1.083 0.020
KLT HN2 N2 single 1.040 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
KLT O3 C15 C14 108.000 3.000
KLT O3 C15 N2 108.000 3.000
KLT C14 C15 N2 108.000 3.000
KLT C15 C14 C13 126.000 3.000
KLT C15 C14 C9 108.000 3.000
KLT C13 C14 C9 120.000 3.000
KLT C14 C13 H13 120.000 3.000
KLT C14 C13 C12 120.000 3.000
KLT H13 C13 C12 120.000 3.000
KLT C13 C12 H12 120.000 3.000
KLT C13 C12 C11 120.000 3.000
KLT H12 C12 C11 120.000 3.000
KLT C12 C11 H11 120.000 3.000
KLT C12 C11 C10 120.000 3.000
KLT H11 C11 C10 120.000 3.000
KLT C11 C10 H10 120.000 3.000
KLT C11 C10 C9 120.000 3.000
KLT H10 C10 C9 120.000 3.000
KLT C14 C9 C7 120.000 3.000
KLT C14 C9 C10 120.000 3.000
KLT C7 C9 C10 126.000 3.000
KLT C15 N2 HN2 126.000 3.000
KLT C15 N2 C7 108.000 3.000
KLT HN2 N2 C7 108.000 3.000
KLT N2 C7 O8 109.500 3.000
KLT N2 C7 C6 109.500 3.000
KLT N2 C7 C9 109.500 3.000
KLT O8 C7 C6 109.500 3.000
KLT O8 C7 C9 109.500 3.000
KLT C6 C7 C9 109.500 3.000
KLT C7 O8 HO8 109.470 3.000
KLT C7 C6 C2 120.000 3.000
KLT C7 C6 C5 120.000 3.000
KLT C2 C6 C5 120.000 3.000
KLT C6 C2 H2 120.000 3.000
KLT C6 C2 C1 120.000 3.000
KLT H2 C2 C1 120.000 3.000
KLT C6 C5 H5 120.000 3.000
KLT C6 C5 C4 120.000 3.000
KLT H5 C5 C4 120.000 3.000
KLT C5 C4 H4 120.000 3.000
KLT C5 C4 C3 120.000 3.000
KLT H4 C4 C3 120.000 3.000
KLT C4 C3 CL1 120.000 3.000
KLT C4 C3 C1 120.000 3.000
KLT CL1 C3 C1 120.000 3.000
KLT C3 C1 S1 120.000 3.000
KLT C3 C1 C2 120.000 3.000
KLT S1 C1 C2 120.000 3.000
KLT C1 S1 O1 109.500 3.000
KLT C1 S1 O2 109.500 3.000
KLT C1 S1 N1 109.500 3.000
KLT O1 S1 O2 109.500 3.000
KLT O1 S1 N1 109.500 3.000
KLT O2 S1 N1 109.500 3.000
KLT S1 N1 HN1A 120.000 3.000
KLT S1 N1 HN1 120.000 3.000
KLT HN1A N1 HN1 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
KLT CONST_1 O3 C15 C14 C9 180.000 0.000 0
KLT CONST_2 C15 C14 C13 C12 180.000 0.000 0
KLT CONST_3 C14 C13 C12 C11 0.000 0.000 0
KLT CONST_4 C13 C12 C11 C10 0.000 0.000 0
KLT CONST_5 C12 C11 C10 C9 0.000 0.000 0
KLT CONST_6 C15 C14 C9 C7 0.000 0.000 0
KLT CONST_7 C14 C9 C10 C11 0.000 0.000 0
KLT CONST_8 O3 C15 N2 C7 180.000 0.000 0
KLT CONST_9 C15 N2 C7 C6 120.000 0.000 0
KLT CONST_10 N2 C7 C9 C14 0.000 0.000 0
KLT var_1 N2 C7 O8 HO8 -62.283 20.000 1
KLT var_2 N2 C7 C6 C5 157.254 20.000 1
KLT CONST_11 C7 C6 C2 C1 180.000 0.000 0
KLT CONST_12 C7 C6 C5 C4 180.000 0.000 0
KLT CONST_13 C6 C5 C4 C3 0.000 0.000 0
KLT CONST_14 C5 C4 C3 C1 0.000 0.000 0
KLT CONST_15 C4 C3 C1 S1 180.000 0.000 0
KLT CONST_16 C3 C1 C2 C6 0.000 0.000 0
KLT var_3 C3 C1 S1 N1 -65.332 20.000 1
KLT var_4 C1 S1 N1 HN1 -0.021 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
KLT chir_01 S1 O1 O2 N1 negativ
KLT chir_02 C7 C6 O8 C9 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
KLT plan-1 N1 0.020
KLT plan-1 S1 0.020
KLT plan-1 HN1 0.020
KLT plan-1 HN1A 0.020
KLT plan-2 C1 0.020
KLT plan-2 S1 0.020
KLT plan-2 C2 0.020
KLT plan-2 C3 0.020
KLT plan-2 C4 0.020
KLT plan-2 C5 0.020
KLT plan-2 C6 0.020
KLT plan-2 H2 0.020
KLT plan-2 CL1 0.020
KLT plan-2 H4 0.020
KLT plan-2 H5 0.020
KLT plan-2 C7 0.020
KLT plan-3 C9 0.020
KLT plan-3 C7 0.020
KLT plan-3 C10 0.020
KLT plan-3 C14 0.020
KLT plan-3 C11 0.020
KLT plan-3 C12 0.020
KLT plan-3 C13 0.020
KLT plan-3 H10 0.020
KLT plan-3 H11 0.020
KLT plan-3 H12 0.020
KLT plan-3 H13 0.020
KLT plan-3 C15 0.020
KLT plan-3 O3 0.020
KLT plan-3 N2 0.020
KLT plan-3 HN2 0.020
# ------------------------------------------------------
|
