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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
701 701 '(2R)-2-(5-CHLORO-2-THIENYL)-N-{(3S)-' non-polymer 53 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_701
#
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
701 O4 O O 0.000 0.000 0.000 0.000
701 C18 C C 0.000 0.838 0.150 -0.893
701 N3 N N 0.000 0.886 1.254 -1.741
701 C23 C CH2 0.000 -0.174 2.261 -1.693
701 H231 H H 0.000 -0.755 2.121 -0.778
701 H232 H H 0.000 -0.826 2.131 -2.559
701 C22 C CH2 0.000 0.422 3.661 -1.709
701 H221 H H 0.000 0.993 3.816 -0.791
701 H222 H H 0.000 -0.386 4.393 -1.761
701 O5 O O2 0.000 1.283 3.818 -2.839
701 C20 C CH2 0.000 2.377 2.899 -2.784
701 H201 H H 0.000 2.938 3.070 -1.862
701 H202 H H 0.000 3.029 3.070 -3.643
701 C19 C CH2 0.000 1.868 1.463 -2.810
701 H192 H H 0.000 2.710 0.783 -2.670
701 H191 H H 0.000 1.401 1.269 -3.778
701 C16 C CH1 0.000 1.894 -0.905 -1.103
701 H16 H H 0.000 2.892 -0.458 -0.997
701 C17 C CH3 0.000 1.757 -1.533 -2.469
701 H173 H H 0.000 2.645 -1.368 -3.020
701 H172 H H 0.000 1.594 -2.573 -2.362
701 H171 H H 0.000 0.938 -1.095 -2.975
701 N2 N N 0.000 1.669 -1.856 -0.035
701 C14 C CH2 0.000 2.717 -2.203 0.898
701 H141 H H 0.000 3.204 -1.322 1.321
701 H142 H H 0.000 3.470 -2.856 0.453
701 C13 C CH2 0.000 1.978 -2.952 1.994
701 H132 H H 0.000 1.637 -2.283 2.787
701 H131 H H 0.000 2.588 -3.747 2.428
701 C15 C C 0.000 0.525 -2.637 0.120
701 O3 O O 0.000 -0.487 -2.635 -0.566
701 C12 C CH1 0.000 0.773 -3.561 1.287
701 H12 H H 0.000 -0.100 -3.611 1.952
701 N1 N NH1 0.000 1.095 -4.883 0.721
701 H1 H H 0.000 1.530 -4.968 -0.186
701 S1 S ST 0.000 0.707 -6.280 1.652
701 O2 O OS 0.000 0.925 -5.964 3.053
701 O1 O OS 0.000 1.402 -7.407 1.055
701 C6 C C1 0.000 -0.992 -6.516 1.405
701 H6 H H 0.000 -1.534 -5.835 0.770
701 C9 C C 0.000 -1.647 -7.538 1.993
701 C8 C CH3 0.000 -0.973 -8.561 2.885
701 H8C3 H H 0.000 -1.431 -9.507 2.752
701 H8C2 H H 0.000 0.055 -8.631 2.633
701 H8C1 H H 0.000 -1.065 -8.266 3.899
701 C4 C CR5 0.000 -3.067 -7.602 1.736
701 C3 C CR15 0.000 -3.694 -8.254 0.725
701 H3 H H 0.000 -3.188 -8.829 -0.041
701 C2 C CR15 0.000 -5.106 -8.083 0.804
701 H2 H H 0.000 -5.808 -8.514 0.102
701 S6 S S2 0.000 -4.116 -6.782 2.786
701 C1 C CR5 0.000 -5.472 -7.303 1.879
701 CL1 CL CL 0.000 -7.053 -6.841 2.352
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
701 O4 n/a C18 START
701 C18 O4 C16 .
701 N3 C18 C23 .
701 C23 N3 C22 .
701 H231 C23 . .
701 H232 C23 . .
701 C22 C23 O5 .
701 H221 C22 . .
701 H222 C22 . .
701 O5 C22 C20 .
701 C20 O5 C19 .
701 H201 C20 . .
701 H202 C20 . .
701 C19 C20 H191 .
701 H192 C19 . .
701 H191 C19 . .
701 C16 C18 N2 .
701 H16 C16 . .
701 C17 C16 H171 .
701 H173 C17 . .
701 H172 C17 . .
701 H171 C17 . .
701 N2 C16 C15 .
701 C14 N2 C13 .
701 H141 C14 . .
701 H142 C14 . .
701 C13 C14 H131 .
701 H132 C13 . .
701 H131 C13 . .
701 C15 N2 C12 .
701 O3 C15 . .
701 C12 C15 N1 .
701 H12 C12 . .
701 N1 C12 S1 .
701 H1 N1 . .
701 S1 N1 C6 .
701 O2 S1 . .
701 O1 S1 . .
701 C6 S1 C9 .
701 H6 C6 . .
701 C9 C6 C4 .
701 C8 C9 H8C1 .
701 H8C3 C8 . .
701 H8C2 C8 . .
701 H8C1 C8 . .
701 C4 C9 S6 .
701 C3 C4 C2 .
701 H3 C3 . .
701 C2 C3 H2 .
701 H2 C2 . .
701 S6 C4 C1 .
701 C1 S6 CL1 .
701 CL1 C1 . END
701 C1 C2 . ADD
701 C12 C13 . ADD
701 N3 C19 . 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
701 CL1 C1 single 1.845 0.020
701 C1 C2 double 1.387 0.020
701 C2 C3 single 1.380 0.020
701 C3 C4 double 1.387 0.020
701 C4 C9 single 1.490 0.020
701 C8 C9 single 1.500 0.020
701 O2 S1 double 1.436 0.020
701 O1 S1 double 1.436 0.020
701 S1 N1 single 1.600 0.020
701 N1 C12 single 1.450 0.020
701 C12 C13 single 1.524 0.020
701 C13 C14 single 1.524 0.020
701 C12 C15 single 1.500 0.020
701 O3 C15 double 1.220 0.020
701 C14 N2 single 1.455 0.020
701 C15 N2 single 1.330 0.020
701 N2 C16 single 1.455 0.020
701 C17 C16 single 1.524 0.020
701 C16 C18 single 1.500 0.020
701 C18 O4 double 1.220 0.020
701 N3 C18 single 1.330 0.020
701 N3 C19 single 1.455 0.020
701 C19 C20 single 1.524 0.020
701 C20 O5 single 1.426 0.020
701 O5 C22 single 1.426 0.020
701 C23 N3 single 1.455 0.020
701 C22 C23 single 1.524 0.020
701 C1 S6 single 1.745 0.020
701 S6 C4 single 1.745 0.020
701 C9 C6 double 1.340 0.020
701 C6 S1 single 1.565 0.020
701 H2 C2 single 1.083 0.020
701 H3 C3 single 1.083 0.020
701 H8C1 C8 single 1.059 0.020
701 H8C2 C8 single 1.059 0.020
701 H8C3 C8 single 1.059 0.020
701 H6 C6 single 1.077 0.020
701 H1 N1 single 1.010 0.020
701 H12 C12 single 1.099 0.020
701 H131 C13 single 1.092 0.020
701 H132 C13 single 1.092 0.020
701 H141 C14 single 1.092 0.020
701 H142 C14 single 1.092 0.020
701 H16 C16 single 1.099 0.020
701 H171 C17 single 1.059 0.020
701 H172 C17 single 1.059 0.020
701 H173 C17 single 1.059 0.020
701 H191 C19 single 1.092 0.020
701 H192 C19 single 1.092 0.020
701 H231 C23 single 1.092 0.020
701 H232 C23 single 1.092 0.020
701 H201 C20 single 1.092 0.020
701 H202 C20 single 1.092 0.020
701 H221 C22 single 1.092 0.020
701 H222 C22 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
701 O4 C18 N3 123.000 3.000
701 O4 C18 C16 120.500 3.000
701 N3 C18 C16 116.500 3.000
701 C18 N3 C23 127.000 3.000
701 C18 N3 C19 127.000 3.000
701 C23 N3 C19 120.000 3.000
701 N3 C23 H231 109.470 3.000
701 N3 C23 H232 109.470 3.000
701 N3 C23 C22 105.000 3.000
701 H231 C23 H232 107.900 3.000
701 H231 C23 C22 109.470 3.000
701 H232 C23 C22 109.470 3.000
701 C23 C22 H221 109.470 3.000
701 C23 C22 H222 109.470 3.000
701 C23 C22 O5 109.470 3.000
701 H221 C22 H222 107.900 3.000
701 H221 C22 O5 109.470 3.000
701 H222 C22 O5 109.470 3.000
701 C22 O5 C20 111.800 3.000
701 O5 C20 H201 109.470 3.000
701 O5 C20 H202 109.470 3.000
701 O5 C20 C19 109.470 3.000
701 H201 C20 H202 107.900 3.000
701 H201 C20 C19 109.470 3.000
701 H202 C20 C19 109.470 3.000
701 C20 C19 H192 109.470 3.000
701 C20 C19 H191 109.470 3.000
701 C20 C19 N3 105.000 3.000
701 H192 C19 H191 107.900 3.000
701 H192 C19 N3 109.470 3.000
701 H191 C19 N3 109.470 3.000
701 C18 C16 H16 108.810 3.000
701 C18 C16 C17 109.470 3.000
701 C18 C16 N2 111.600 3.000
701 H16 C16 C17 108.340 3.000
701 H16 C16 N2 109.470 3.000
701 C17 C16 N2 109.500 3.000
701 C16 C17 H173 109.470 3.000
701 C16 C17 H172 109.470 3.000
701 C16 C17 H171 109.470 3.000
701 H173 C17 H172 109.470 3.000
701 H173 C17 H171 109.470 3.000
701 H172 C17 H171 109.470 3.000
701 C16 N2 C14 112.000 3.000
701 C16 N2 C15 121.000 3.000
701 C14 N2 C15 127.000 3.000
701 N2 C14 H141 109.470 3.000
701 N2 C14 H142 109.470 3.000
701 N2 C14 C13 105.000 3.000
701 H141 C14 H142 107.900 3.000
701 H141 C14 C13 109.470 3.000
701 H142 C14 C13 109.470 3.000
701 C14 C13 H132 109.470 3.000
701 C14 C13 H131 109.470 3.000
701 C14 C13 C12 111.000 3.000
701 H132 C13 H131 107.900 3.000
701 H132 C13 C12 109.470 3.000
701 H131 C13 C12 109.470 3.000
701 N2 C15 O3 123.000 3.000
701 N2 C15 C12 116.500 3.000
701 O3 C15 C12 120.500 3.000
701 C15 C12 H12 108.810 3.000
701 C15 C12 N1 111.600 3.000
701 C15 C12 C13 109.470 3.000
701 H12 C12 N1 108.550 3.000
701 H12 C12 C13 108.340 3.000
701 N1 C12 C13 110.000 3.000
701 C12 N1 H1 118.500 3.000
701 C12 N1 S1 120.000 3.000
701 H1 N1 S1 120.000 3.000
701 N1 S1 O2 109.500 3.000
701 N1 S1 O1 109.500 3.000
701 N1 S1 C6 109.500 3.000
701 O2 S1 O1 109.500 3.000
701 O2 S1 C6 109.500 3.000
701 O1 S1 C6 109.500 3.000
701 S1 C6 H6 120.000 3.000
701 S1 C6 C9 120.000 3.000
701 H6 C6 C9 120.000 3.000
701 C6 C9 C8 120.000 3.000
701 C6 C9 C4 120.000 3.000
701 C8 C9 C4 116.500 3.000
701 C9 C8 H8C3 109.470 3.000
701 C9 C8 H8C2 109.470 3.000
701 C9 C8 H8C1 109.470 3.000
701 H8C3 C8 H8C2 109.470 3.000
701 H8C3 C8 H8C1 109.470 3.000
701 H8C2 C8 H8C1 109.470 3.000
701 C9 C4 C3 126.000 3.000
701 C9 C4 S6 108.000 3.000
701 C3 C4 S6 108.000 3.000
701 C4 C3 H3 126.000 3.000
701 C4 C3 C2 108.000 3.000
701 H3 C3 C2 126.000 3.000
701 C3 C2 H2 126.000 3.000
701 C3 C2 C1 108.000 3.000
701 H2 C2 C1 126.000 3.000
701 C4 S6 C1 90.810 3.000
701 S6 C1 CL1 108.000 3.000
701 S6 C1 C2 108.000 3.000
701 CL1 C1 C2 108.000 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
701 CONST_1 O4 C18 N3 C23 0.000 0.000 0
701 var_1 C18 N3 C19 C20 -150.000 20.000 1
701 var_2 C18 N3 C23 C22 150.000 20.000 1
701 var_3 N3 C23 C22 O5 60.000 20.000 3
701 var_4 C23 C22 O5 C20 -60.000 20.000 1
701 var_5 C22 O5 C20 C19 60.000 20.000 1
701 var_6 O5 C20 C19 N3 -60.000 20.000 3
701 var_7 O4 C18 C16 N2 -4.163 20.000 3
701 var_8 C18 C16 C17 H171 -0.538 20.000 3
701 var_9 C18 C16 N2 C15 64.356 20.000 3
701 var_10 C16 N2 C14 C13 180.000 20.000 1
701 var_11 N2 C14 C13 C12 30.000 20.000 3
701 CONST_2 C16 N2 C15 C12 180.000 0.000 0
701 var_12 N2 C15 C12 N1 -90.000 20.000 3
701 var_13 C15 C12 C13 C14 -30.000 20.000 3
701 var_14 C15 C12 N1 S1 -151.400 20.000 3
701 var_15 C12 N1 S1 C6 79.435 20.000 1
701 var_16 N1 S1 C6 C9 179.965 20.000 1
701 CONST_3 S1 C6 C9 C4 178.348 0.000 0
701 var_17 C6 C9 C8 H8C1 94.632 20.000 1
701 var_18 C6 C9 C4 S6 -89.850 20.000 1
701 CONST_4 C9 C4 C3 C2 180.000 0.000 0
701 CONST_5 C4 C3 C2 C1 0.000 0.000 0
701 CONST_6 C9 C4 S6 C1 180.000 0.000 0
701 CONST_7 C4 S6 C1 CL1 180.000 0.000 0
701 CONST_8 S6 C1 C2 C3 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
701 chir_01 S1 O2 O1 N1 positiv
701 chir_02 C12 N1 C13 C15 negativ
701 chir_03 C16 N2 C17 C18 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
701 plan-1 C1 0.020
701 plan-1 CL1 0.020
701 plan-1 C2 0.020
701 plan-1 S6 0.020
701 plan-1 C3 0.020
701 plan-1 C4 0.020
701 plan-1 H2 0.020
701 plan-1 H3 0.020
701 plan-1 C9 0.020
701 plan-2 C9 0.020
701 plan-2 C4 0.020
701 plan-2 C8 0.020
701 plan-2 C6 0.020
701 plan-2 S1 0.020
701 plan-2 H6 0.020
701 plan-3 N1 0.020
701 plan-3 S1 0.020
701 plan-3 C12 0.020
701 plan-3 H1 0.020
701 plan-4 C15 0.020
701 plan-4 C12 0.020
701 plan-4 O3 0.020
701 plan-4 N2 0.020
701 plan-5 N2 0.020
701 plan-5 C14 0.020
701 plan-5 C15 0.020
701 plan-5 C16 0.020
701 plan-6 C18 0.020
701 plan-6 C16 0.020
701 plan-6 O4 0.020
701 plan-6 N3 0.020
701 plan-7 N3 0.020
701 plan-7 C18 0.020
701 plan-7 C19 0.020
701 plan-7 C23 0.020
# ------------------------------------------------------
|
