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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
K02 K02 '(5R)-N,N-DIETHYL-5-METHYL-2-[(THIOPH' non-polymer 49 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_K02
#
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
K02 O2 O O 0.000 0.000 0.000 0.000
K02 C3 C C 0.000 -0.832 -0.885 0.269
K02 N1 N N 0.000 -1.112 -1.308 1.588
K02 C18 C CH2 0.000 -2.094 -2.351 1.878
K02 H181 H H 0.000 -1.783 -2.879 2.782
K02 H182 H H 0.000 -2.118 -3.050 1.039
K02 C19 C CH3 0.000 -3.451 -1.770 2.082
K02 H193 H H 0.000 -3.737 -1.240 1.212
K02 H192 H H 0.000 -4.140 -2.551 2.266
K02 H191 H H 0.000 -3.427 -1.112 2.909
K02 C2 C CH2 0.000 -0.443 -0.731 2.745
K02 H2C1 H H 0.000 -1.127 -0.764 3.595
K02 H2C2 H H 0.000 -0.193 0.308 2.521
K02 C1 C CH3 0.000 0.801 -1.483 3.076
K02 H1C3 H H 0.000 1.450 -1.468 2.241
K02 H1C2 H H 0.000 1.274 -1.026 3.904
K02 H1C1 H H 0.000 0.550 -2.482 3.315
K02 C4 C CR5 0.000 -1.519 -1.508 -0.835
K02 C5 C CR5 0.000 -1.071 -2.663 -1.544
K02 C11 C CH2 0.000 0.192 -3.430 -1.290
K02 H111 H H 0.000 0.307 -3.550 -0.211
K02 H112 H H 0.000 1.029 -2.849 -1.682
K02 C9 C CH1 0.000 0.167 -4.820 -1.964
K02 H9 H H 0.000 -0.521 -5.463 -1.398
K02 C10 C CH3 0.000 1.554 -5.456 -1.928
K02 H103 H H 0.000 1.797 -5.717 -0.930
K02 H102 H H 0.000 1.560 -6.327 -2.531
K02 H101 H H 0.000 2.269 -4.767 -2.297
K02 C8 C CH2 0.000 -0.354 -4.720 -3.415
K02 H8C1 H H 0.000 -0.322 -5.717 -3.859
K02 H8C2 H H 0.000 0.310 -4.054 -3.970
K02 C7 C CH2 0.000 -1.791 -4.178 -3.471
K02 H7C2 H H 0.000 -2.480 -4.971 -3.170
K02 H7C1 H H 0.000 -2.014 -3.873 -4.495
K02 C6 C CR5 0.000 -1.948 -3.006 -2.555
K02 S1 S S2 0.000 -3.291 -1.962 -2.640
K02 C12 C CR5 0.000 -2.713 -1.027 -1.327
K02 N2 N NH1 0.000 -3.483 0.039 -0.949
K02 H2 H H 0.000 -3.126 0.577 -0.172
K02 C13 C C 0.000 -4.718 0.500 -1.494
K02 O1 O O 0.000 -5.281 -0.048 -2.438
K02 C14 C CR5 0.000 -5.280 1.716 -0.878
K02 C17 C CR15 0.000 -6.426 2.345 -1.211
K02 H17 H H 0.000 -7.099 2.027 -1.997
K02 C16 C CR15 0.000 -6.625 3.488 -0.383
K02 H16 H H 0.000 -7.478 4.151 -0.462
K02 C15 C CR15 0.000 -5.607 3.651 0.529
K02 H15 H H 0.000 -5.564 4.457 1.251
K02 S2 S S2 0.000 -4.416 2.429 0.388
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
K02 O2 n/a C3 START
K02 C3 O2 C4 .
K02 N1 C3 C2 .
K02 C18 N1 C19 .
K02 H181 C18 . .
K02 H182 C18 . .
K02 C19 C18 H191 .
K02 H193 C19 . .
K02 H192 C19 . .
K02 H191 C19 . .
K02 C2 N1 C1 .
K02 H2C1 C2 . .
K02 H2C2 C2 . .
K02 C1 C2 H1C1 .
K02 H1C3 C1 . .
K02 H1C2 C1 . .
K02 H1C1 C1 . .
K02 C4 C3 C12 .
K02 C5 C4 C11 .
K02 C11 C5 C9 .
K02 H111 C11 . .
K02 H112 C11 . .
K02 C9 C11 C8 .
K02 H9 C9 . .
K02 C10 C9 H101 .
K02 H103 C10 . .
K02 H102 C10 . .
K02 H101 C10 . .
K02 C8 C9 C7 .
K02 H8C1 C8 . .
K02 H8C2 C8 . .
K02 C7 C8 C6 .
K02 H7C2 C7 . .
K02 H7C1 C7 . .
K02 C6 C7 S1 .
K02 S1 C6 . .
K02 C12 C4 N2 .
K02 N2 C12 C13 .
K02 H2 N2 . .
K02 C13 N2 C14 .
K02 O1 C13 . .
K02 C14 C13 C17 .
K02 C17 C14 C16 .
K02 H17 C17 . .
K02 C16 C17 C15 .
K02 H16 C16 . .
K02 C15 C16 S2 .
K02 H15 C15 . .
K02 S2 C15 . END
K02 C14 S2 . ADD
K02 C12 S1 . ADD
K02 C6 C5 . 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
K02 O1 C13 double 1.220 0.020
K02 C14 C13 single 1.490 0.020
K02 C14 S2 single 1.745 0.020
K02 S2 C15 single 1.745 0.020
K02 C15 C16 double 1.380 0.020
K02 C17 C14 double 1.387 0.020
K02 C16 C17 single 1.380 0.020
K02 C13 N2 single 1.330 0.020
K02 N2 C12 single 1.350 0.020
K02 C12 S1 single 1.745 0.020
K02 S1 C6 single 1.745 0.020
K02 C6 C5 double 1.490 0.020
K02 C11 C5 single 1.510 0.020
K02 C9 C11 single 1.524 0.020
K02 C10 C9 single 1.524 0.020
K02 C8 C9 single 1.524 0.020
K02 C6 C7 single 1.510 0.020
K02 C7 C8 single 1.524 0.020
K02 C12 C4 double 1.490 0.020
K02 C5 C4 single 1.490 0.020
K02 C4 C3 single 1.490 0.020
K02 C3 O2 double 1.220 0.020
K02 N1 C3 single 1.330 0.020
K02 C2 N1 single 1.455 0.020
K02 C1 C2 single 1.513 0.020
K02 C18 N1 single 1.455 0.020
K02 C19 C18 single 1.513 0.020
K02 H2 N2 single 1.010 0.020
K02 H17 C17 single 1.083 0.020
K02 H15 C15 single 1.083 0.020
K02 H16 C16 single 1.083 0.020
K02 H7C1 C7 single 1.092 0.020
K02 H7C2 C7 single 1.092 0.020
K02 H111 C11 single 1.092 0.020
K02 H112 C11 single 1.092 0.020
K02 H9 C9 single 1.099 0.020
K02 H101 C10 single 1.059 0.020
K02 H102 C10 single 1.059 0.020
K02 H103 C10 single 1.059 0.020
K02 H8C1 C8 single 1.092 0.020
K02 H8C2 C8 single 1.092 0.020
K02 H2C1 C2 single 1.092 0.020
K02 H2C2 C2 single 1.092 0.020
K02 H181 C18 single 1.092 0.020
K02 H182 C18 single 1.092 0.020
K02 H1C1 C1 single 1.059 0.020
K02 H1C2 C1 single 1.059 0.020
K02 H1C3 C1 single 1.059 0.020
K02 H191 C19 single 1.059 0.020
K02 H192 C19 single 1.059 0.020
K02 H193 C19 single 1.059 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
K02 O2 C3 N1 123.000 3.000
K02 O2 C3 C4 120.500 3.000
K02 N1 C3 C4 120.000 3.000
K02 C3 N1 C18 127.000 3.000
K02 C3 N1 C2 127.000 3.000
K02 C18 N1 C2 120.000 3.000
K02 N1 C18 H181 109.470 3.000
K02 N1 C18 H182 109.470 3.000
K02 N1 C18 C19 109.500 3.000
K02 H181 C18 H182 107.900 3.000
K02 H181 C18 C19 109.470 3.000
K02 H182 C18 C19 109.470 3.000
K02 C18 C19 H193 109.470 3.000
K02 C18 C19 H192 109.470 3.000
K02 C18 C19 H191 109.470 3.000
K02 H193 C19 H192 109.470 3.000
K02 H193 C19 H191 109.470 3.000
K02 H192 C19 H191 109.470 3.000
K02 N1 C2 H2C1 109.470 3.000
K02 N1 C2 H2C2 109.470 3.000
K02 N1 C2 C1 109.500 3.000
K02 H2C1 C2 H2C2 107.900 3.000
K02 H2C1 C2 C1 109.470 3.000
K02 H2C2 C2 C1 109.470 3.000
K02 C2 C1 H1C3 109.470 3.000
K02 C2 C1 H1C2 109.470 3.000
K02 C2 C1 H1C1 109.470 3.000
K02 H1C3 C1 H1C2 109.470 3.000
K02 H1C3 C1 H1C1 109.470 3.000
K02 H1C2 C1 H1C1 109.470 3.000
K02 C3 C4 C5 117.000 3.000
K02 C3 C4 C12 117.000 3.000
K02 C5 C4 C12 108.000 3.000
K02 C4 C5 C11 126.000 3.000
K02 C4 C5 C6 108.000 3.000
K02 C11 C5 C6 126.000 3.000
K02 C5 C11 H111 109.470 3.000
K02 C5 C11 H112 109.470 3.000
K02 C5 C11 C9 109.470 3.000
K02 H111 C11 H112 107.900 3.000
K02 H111 C11 C9 109.470 3.000
K02 H112 C11 C9 109.470 3.000
K02 C11 C9 H9 108.340 3.000
K02 C11 C9 C10 111.000 3.000
K02 C11 C9 C8 109.470 3.000
K02 H9 C9 C10 108.340 3.000
K02 H9 C9 C8 108.340 3.000
K02 C10 C9 C8 111.000 3.000
K02 C9 C10 H103 109.470 3.000
K02 C9 C10 H102 109.470 3.000
K02 C9 C10 H101 109.470 3.000
K02 H103 C10 H102 109.470 3.000
K02 H103 C10 H101 109.470 3.000
K02 H102 C10 H101 109.470 3.000
K02 C9 C8 H8C1 109.470 3.000
K02 C9 C8 H8C2 109.470 3.000
K02 C9 C8 C7 111.000 3.000
K02 H8C1 C8 H8C2 107.900 3.000
K02 H8C1 C8 C7 109.470 3.000
K02 H8C2 C8 C7 109.470 3.000
K02 C8 C7 H7C2 109.470 3.000
K02 C8 C7 H7C1 109.470 3.000
K02 C8 C7 C6 109.470 3.000
K02 H7C2 C7 H7C1 107.900 3.000
K02 H7C2 C7 C6 109.470 3.000
K02 H7C1 C7 C6 109.470 3.000
K02 C7 C6 S1 108.000 3.000
K02 C7 C6 C5 126.000 3.000
K02 S1 C6 C5 108.000 3.000
K02 C6 S1 C12 91.724 3.000
K02 C4 C12 N2 108.000 3.000
K02 C4 C12 S1 108.000 3.000
K02 N2 C12 S1 108.000 3.000
K02 C12 N2 H2 120.000 3.000
K02 C12 N2 C13 120.000 3.000
K02 H2 N2 C13 120.000 3.000
K02 N2 C13 O1 123.000 3.000
K02 N2 C13 C14 120.000 3.000
K02 O1 C13 C14 120.500 3.000
K02 C13 C14 C17 126.000 3.000
K02 C13 C14 S2 108.000 3.000
K02 C17 C14 S2 108.000 3.000
K02 C14 C17 H17 126.000 3.000
K02 C14 C17 C16 108.000 3.000
K02 H17 C17 C16 126.000 3.000
K02 C17 C16 H16 126.000 3.000
K02 C17 C16 C15 108.000 3.000
K02 H16 C16 C15 126.000 3.000
K02 C16 C15 H15 126.000 3.000
K02 C16 C15 S2 108.000 3.000
K02 H15 C15 S2 108.000 3.000
K02 C15 S2 C14 90.437 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
K02 CONST_1 O2 C3 N1 C2 0.000 0.000 0
K02 var_1 C3 N1 C18 C19 -89.980 20.000 1
K02 var_2 N1 C18 C19 H191 -61.356 20.000 3
K02 var_3 C3 N1 C2 C1 -90.061 20.000 1
K02 var_4 N1 C2 C1 H1C1 -61.349 20.000 3
K02 var_5 O2 C3 C4 C12 -90.529 20.000 1
K02 CONST_2 C3 C4 C5 C11 0.000 0.000 0
K02 var_6 C4 C5 C11 C9 150.000 20.000 2
K02 var_7 C5 C11 C9 C8 60.000 20.000 3
K02 var_8 C11 C9 C10 H101 -50.564 20.000 3
K02 var_9 C11 C9 C8 C7 -60.000 20.000 3
K02 var_10 C9 C8 C7 C6 30.000 20.000 3
K02 var_11 C8 C7 C6 S1 180.000 20.000 2
K02 CONST_3 C7 C6 C5 C4 180.000 0.000 0
K02 CONST_4 C7 C6 S1 C12 180.000 0.000 0
K02 CONST_5 C3 C4 C12 N2 0.000 0.000 0
K02 CONST_6 C4 C12 S1 C6 0.000 0.000 0
K02 var_12 C4 C12 N2 C13 179.927 20.000 1
K02 CONST_7 C12 N2 C13 C14 180.000 0.000 0
K02 var_13 N2 C13 C14 C17 179.983 20.000 1
K02 CONST_8 C13 C14 S2 C15 180.000 0.000 0
K02 CONST_9 C13 C14 C17 C16 180.000 0.000 0
K02 CONST_10 C14 C17 C16 C15 0.000 0.000 0
K02 CONST_11 C17 C16 C15 S2 0.000 0.000 0
K02 CONST_12 C16 C15 S2 C14 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
K02 chir_01 C9 C11 C10 C8 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
K02 plan-1 C13 0.020
K02 plan-1 O1 0.020
K02 plan-1 C14 0.020
K02 plan-1 N2 0.020
K02 plan-1 H2 0.020
K02 plan-2 C14 0.020
K02 plan-2 C13 0.020
K02 plan-2 S2 0.020
K02 plan-2 C17 0.020
K02 plan-2 C15 0.020
K02 plan-2 C16 0.020
K02 plan-2 H15 0.020
K02 plan-2 H16 0.020
K02 plan-2 H17 0.020
K02 plan-3 N2 0.020
K02 plan-3 C13 0.020
K02 plan-3 C12 0.020
K02 plan-3 H2 0.020
K02 plan-4 C12 0.020
K02 plan-4 N2 0.020
K02 plan-4 S1 0.020
K02 plan-4 C4 0.020
K02 plan-4 C6 0.020
K02 plan-4 C5 0.020
K02 plan-4 C7 0.020
K02 plan-4 C11 0.020
K02 plan-4 C3 0.020
K02 plan-4 H2 0.020
K02 plan-5 C3 0.020
K02 plan-5 C4 0.020
K02 plan-5 O2 0.020
K02 plan-5 N1 0.020
K02 plan-6 N1 0.020
K02 plan-6 C3 0.020
K02 plan-6 C2 0.020
K02 plan-6 C18 0.020
# ------------------------------------------------------
|
