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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
PSM PSM 'N-[DIHYDROXY(PROPYL)-LAMBDA~4~-SULFA' non-polymer 65 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PSM
#
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
PSM O3 O OS 0.000 0.000 0.000 0.000
PSM S1 S ST 0.000 0.392 -0.907 1.020
PSM O4 O OS 0.000 1.223 -2.029 0.754
PSM C9 C CH2 0.000 0.907 -0.038 2.526
PSM H91 H H 0.000 0.937 -0.743 3.359
PSM H92 H H 0.000 0.191 0.757 2.749
PSM C8 C CH2 0.000 2.296 0.568 2.317
PSM H81 H H 0.000 2.264 1.271 1.483
PSM H82 H H 0.000 3.009 -0.228 2.093
PSM C7 C CH3 0.000 2.730 1.301 3.588
PSM H73 H H 0.000 2.762 0.619 4.400
PSM H72 H H 0.000 3.693 1.721 3.446
PSM H71 H H 0.000 2.040 2.074 3.807
PSM N4 N NH1 0.000 -1.042 -1.609 1.460
PSM HN4 H H 0.000 -1.130 -2.615 1.471
PSM C5 C CH1 0.000 -2.183 -0.769 1.834
PSM H5 H H 0.000 -1.820 0.211 2.175
PSM C1 C CH1 0.000 -2.965 -1.445 2.961
PSM H1 H H 0.000 -3.800 -0.799 3.266
PSM C3 C CH3 0.000 -2.039 -1.680 4.155
PSM H33 H H 0.000 -2.560 -2.211 4.909
PSM H32 H H 0.000 -1.197 -2.245 3.845
PSM H31A H H 0.000 -1.715 -0.748 4.541
PSM O2 O OH1 0.000 -3.477 -2.698 2.501
PSM HO2 H H 0.000 -2.742 -3.266 2.233
PSM C15 C C 0.000 -3.082 -0.583 0.639
PSM O1 O O 0.000 -2.798 -1.101 -0.421
PSM N17 N NH1 0.000 -4.203 0.158 0.748
PSM H17 H H 0.000 -4.439 0.590 1.631
PSM C18 C CH1 0.000 -5.077 0.339 -0.413
PSM H18 H H 0.000 -4.467 0.391 -1.326
PSM C19 C CH2 0.000 -6.044 -0.841 -0.513
PSM H191 H H 0.000 -6.754 -0.663 -1.323
PSM H192 H H 0.000 -6.588 -0.946 0.428
PSM C20 C CH2 0.000 -5.257 -2.124 -0.795
PSM H201 H H 0.000 -4.547 -2.300 0.016
PSM H202 H H 0.000 -4.713 -2.017 -1.736
PSM S2 S S2 0.000 -6.404 -3.524 -0.912
PSM C6 C CH3 0.000 -5.229 -4.867 -1.240
PSM H63 H H 0.000 -4.536 -4.948 -0.440
PSM H62 H H 0.000 -5.749 -5.788 -1.341
PSM H61 H H 0.000 -4.696 -4.673 -2.139
PSM C28 C C 0.000 -5.859 1.618 -0.259
PSM O30 O O 0.000 -5.702 2.310 0.725
PSM N31 N NH1 0.000 -6.734 1.992 -1.214
PSM H31 H H 0.000 -6.865 1.416 -2.033
PSM C32 C CH2 0.000 -7.495 3.235 -1.063
PSM H321 H H 0.000 -6.804 4.078 -0.991
PSM H322 H H 0.000 -8.100 3.183 -0.155
PSM C25 C CR6 0.000 -8.395 3.421 -2.257
PSM C16 C CR16 0.000 -7.935 4.113 -3.364
PSM H16 H H 0.000 -6.933 4.523 -3.368
PSM C24 C CR16 0.000 -9.678 2.904 -2.241
PSM H24 H H 0.000 -10.033 2.367 -1.370
PSM C23 C CR16 0.000 -10.506 3.072 -3.333
PSM H23 H H 0.000 -11.510 2.666 -3.319
PSM C22 C CR6 0.000 -10.047 3.764 -4.453
PSM C17 C CR16 0.000 -8.752 4.282 -4.463
PSM H2 H H 0.000 -8.389 4.816 -5.332
PSM C26 C C 0.000 -10.931 3.946 -5.627
PSM N2 N NH2 0.000 -10.474 4.630 -6.733
PSM HN22 H H 0.000 -11.071 4.762 -7.547
PSM HN21 H H 0.000 -9.532 5.015 -6.756
PSM N1 N N 0.000 -12.139 3.460 -5.614
PSM HN1 H H 0.000 -12.723 3.571 -6.370
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
PSM O3 n/a S1 START
PSM S1 O3 N4 .
PSM O4 S1 . .
PSM C9 S1 C8 .
PSM H91 C9 . .
PSM H92 C9 . .
PSM C8 C9 C7 .
PSM H81 C8 . .
PSM H82 C8 . .
PSM C7 C8 H71 .
PSM H73 C7 . .
PSM H72 C7 . .
PSM H71 C7 . .
PSM N4 S1 C5 .
PSM HN4 N4 . .
PSM C5 N4 C15 .
PSM H5 C5 . .
PSM C1 C5 O2 .
PSM H1 C1 . .
PSM C3 C1 H31A .
PSM H33 C3 . .
PSM H32 C3 . .
PSM H31A C3 . .
PSM O2 C1 HO2 .
PSM HO2 O2 . .
PSM C15 C5 N17 .
PSM O1 C15 . .
PSM N17 C15 C18 .
PSM H17 N17 . .
PSM C18 N17 C28 .
PSM H18 C18 . .
PSM C19 C18 C20 .
PSM H191 C19 . .
PSM H192 C19 . .
PSM C20 C19 S2 .
PSM H201 C20 . .
PSM H202 C20 . .
PSM S2 C20 C6 .
PSM C6 S2 H61 .
PSM H63 C6 . .
PSM H62 C6 . .
PSM H61 C6 . .
PSM C28 C18 N31 .
PSM O30 C28 . .
PSM N31 C28 C32 .
PSM H31 N31 . .
PSM C32 N31 C25 .
PSM H321 C32 . .
PSM H322 C32 . .
PSM C25 C32 C24 .
PSM C16 C25 H16 .
PSM H16 C16 . .
PSM C24 C25 C23 .
PSM H24 C24 . .
PSM C23 C24 C22 .
PSM H23 C23 . .
PSM C22 C23 C26 .
PSM C17 C22 H2 .
PSM H2 C17 . .
PSM C26 C22 N1 .
PSM N2 C26 HN21 .
PSM HN22 N2 . .
PSM HN21 N2 . .
PSM N1 C26 HN1 .
PSM HN1 N1 . END
PSM C16 C17 . 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
PSM O1 C15 double 1.220 0.020
PSM N17 C15 single 1.330 0.020
PSM C15 C5 single 1.500 0.020
PSM C18 N17 single 1.450 0.020
PSM H17 N17 single 1.010 0.020
PSM C19 C18 single 1.524 0.020
PSM C28 C18 single 1.500 0.020
PSM H18 C18 single 1.099 0.020
PSM C20 C19 single 1.524 0.020
PSM H191 C19 single 1.092 0.020
PSM H192 C19 single 1.092 0.020
PSM S2 C20 single 1.762 0.020
PSM H201 C20 single 1.092 0.020
PSM H202 C20 single 1.092 0.020
PSM O30 C28 double 1.220 0.020
PSM N31 C28 single 1.330 0.020
PSM C32 N31 single 1.450 0.020
PSM H31 N31 single 1.010 0.020
PSM C25 C32 single 1.511 0.020
PSM H321 C32 single 1.092 0.020
PSM H322 C32 single 1.092 0.020
PSM C16 C17 double 1.390 0.020
PSM C16 C25 single 1.390 0.020
PSM H16 C16 single 1.083 0.020
PSM C17 C22 single 1.390 0.020
PSM H2 C17 single 1.083 0.020
PSM C22 C23 double 1.390 0.020
PSM C26 C22 single 1.500 0.020
PSM C23 C24 single 1.390 0.020
PSM H23 C23 single 1.083 0.020
PSM C24 C25 double 1.390 0.020
PSM H24 C24 single 1.083 0.020
PSM N1 C26 double 1.260 0.020
PSM N2 C26 single 1.332 0.020
PSM HN1 N1 single 0.954 0.020
PSM C6 S2 single 1.762 0.020
PSM O2 C1 single 1.432 0.020
PSM C1 C5 single 1.524 0.020
PSM C3 C1 single 1.524 0.020
PSM H1 C1 single 1.099 0.020
PSM HO2 O2 single 0.967 0.020
PSM C5 N4 single 1.450 0.020
PSM N4 S1 single 1.600 0.020
PSM HN4 N4 single 1.010 0.020
PSM H5 C5 single 1.099 0.020
PSM H31A C3 single 1.059 0.020
PSM H32 C3 single 1.059 0.020
PSM H33 C3 single 1.059 0.020
PSM O4 S1 double 1.436 0.020
PSM S1 O3 double 1.436 0.020
PSM C9 S1 single 1.662 0.020
PSM C8 C9 single 1.524 0.020
PSM H91 C9 single 1.092 0.020
PSM H92 C9 single 1.092 0.020
PSM C7 C8 single 1.513 0.020
PSM H81 C8 single 1.092 0.020
PSM H82 C8 single 1.092 0.020
PSM HN21 N2 single 1.010 0.020
PSM HN22 N2 single 1.010 0.020
PSM H61 C6 single 1.059 0.020
PSM H62 C6 single 1.059 0.020
PSM H63 C6 single 1.059 0.020
PSM H71 C7 single 1.059 0.020
PSM H72 C7 single 1.059 0.020
PSM H73 C7 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
PSM O3 S1 O4 109.500 3.000
PSM O3 S1 C9 109.500 3.000
PSM O3 S1 N4 109.500 3.000
PSM O4 S1 C9 109.500 3.000
PSM O4 S1 N4 109.500 3.000
PSM C9 S1 N4 109.500 3.000
PSM S1 C9 H91 109.500 3.000
PSM S1 C9 H92 109.500 3.000
PSM S1 C9 C8 109.500 3.000
PSM H91 C9 H92 107.900 3.000
PSM H91 C9 C8 109.470 3.000
PSM H92 C9 C8 109.470 3.000
PSM C9 C8 H81 109.470 3.000
PSM C9 C8 H82 109.470 3.000
PSM C9 C8 C7 111.000 3.000
PSM H81 C8 H82 107.900 3.000
PSM H81 C8 C7 109.470 3.000
PSM H82 C8 C7 109.470 3.000
PSM C8 C7 H73 109.470 3.000
PSM C8 C7 H72 109.470 3.000
PSM C8 C7 H71 109.470 3.000
PSM H73 C7 H72 109.470 3.000
PSM H73 C7 H71 109.470 3.000
PSM H72 C7 H71 109.470 3.000
PSM S1 N4 HN4 120.000 3.000
PSM S1 N4 C5 120.000 3.000
PSM HN4 N4 C5 118.500 3.000
PSM N4 C5 H5 108.550 3.000
PSM N4 C5 C1 110.000 3.000
PSM N4 C5 C15 111.600 3.000
PSM H5 C5 C1 108.340 3.000
PSM H5 C5 C15 108.810 3.000
PSM C1 C5 C15 109.470 3.000
PSM C5 C1 H1 108.340 3.000
PSM C5 C1 C3 111.000 3.000
PSM C5 C1 O2 109.470 3.000
PSM H1 C1 C3 108.340 3.000
PSM H1 C1 O2 109.470 3.000
PSM C3 C1 O2 109.470 3.000
PSM C1 C3 H33 109.470 3.000
PSM C1 C3 H32 109.470 3.000
PSM C1 C3 H31A 109.470 3.000
PSM H33 C3 H32 109.470 3.000
PSM H33 C3 H31A 109.470 3.000
PSM H32 C3 H31A 109.470 3.000
PSM C1 O2 HO2 109.470 3.000
PSM C5 C15 O1 120.500 3.000
PSM C5 C15 N17 116.500 3.000
PSM O1 C15 N17 123.000 3.000
PSM C15 N17 H17 120.000 3.000
PSM C15 N17 C18 121.500 3.000
PSM H17 N17 C18 118.500 3.000
PSM N17 C18 H18 108.550 3.000
PSM N17 C18 C19 110.000 3.000
PSM N17 C18 C28 111.600 3.000
PSM H18 C18 C19 108.340 3.000
PSM H18 C18 C28 108.810 3.000
PSM C19 C18 C28 109.470 3.000
PSM C18 C19 H191 109.470 3.000
PSM C18 C19 H192 109.470 3.000
PSM C18 C19 C20 111.000 3.000
PSM H191 C19 H192 107.900 3.000
PSM H191 C19 C20 109.470 3.000
PSM H192 C19 C20 109.470 3.000
PSM C19 C20 H201 109.470 3.000
PSM C19 C20 H202 109.470 3.000
PSM C19 C20 S2 109.500 3.000
PSM H201 C20 H202 107.900 3.000
PSM H201 C20 S2 109.500 3.000
PSM H202 C20 S2 109.500 3.000
PSM C20 S2 C6 100.002 3.000
PSM S2 C6 H63 109.500 3.000
PSM S2 C6 H62 109.500 3.000
PSM S2 C6 H61 109.500 3.000
PSM H63 C6 H62 109.470 3.000
PSM H63 C6 H61 109.470 3.000
PSM H62 C6 H61 109.470 3.000
PSM C18 C28 O30 120.500 3.000
PSM C18 C28 N31 116.500 3.000
PSM O30 C28 N31 123.000 3.000
PSM C28 N31 H31 120.000 3.000
PSM C28 N31 C32 121.500 3.000
PSM H31 N31 C32 118.500 3.000
PSM N31 C32 H321 109.470 3.000
PSM N31 C32 H322 109.470 3.000
PSM N31 C32 C25 109.500 3.000
PSM H321 C32 H322 107.900 3.000
PSM H321 C32 C25 109.470 3.000
PSM H322 C32 C25 109.470 3.000
PSM C32 C25 C16 120.000 3.000
PSM C32 C25 C24 120.000 3.000
PSM C16 C25 C24 120.000 3.000
PSM C25 C16 H16 120.000 3.000
PSM C25 C16 C17 120.000 3.000
PSM H16 C16 C17 120.000 3.000
PSM C25 C24 H24 120.000 3.000
PSM C25 C24 C23 120.000 3.000
PSM H24 C24 C23 120.000 3.000
PSM C24 C23 H23 120.000 3.000
PSM C24 C23 C22 120.000 3.000
PSM H23 C23 C22 120.000 3.000
PSM C23 C22 C17 120.000 3.000
PSM C23 C22 C26 120.000 3.000
PSM C17 C22 C26 120.000 3.000
PSM C22 C17 H2 120.000 3.000
PSM C22 C17 C16 120.000 3.000
PSM H2 C17 C16 120.000 3.000
PSM C22 C26 N2 120.000 3.000
PSM C22 C26 N1 120.000 3.000
PSM N2 C26 N1 120.000 3.000
PSM C26 N2 HN22 120.000 3.000
PSM C26 N2 HN21 120.000 3.000
PSM HN22 N2 HN21 120.000 3.000
PSM C26 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
PSM var_1 O3 S1 C9 C8 -75.251 20.000 1
PSM var_2 S1 C9 C8 C7 -179.979 20.000 3
PSM var_3 C9 C8 C7 H71 -60.016 20.000 3
PSM var_4 O3 S1 N4 C5 -52.968 20.000 1
PSM var_5 S1 N4 C5 C15 96.199 20.000 3
PSM var_6 N4 C5 C1 O2 -62.010 20.000 3
PSM var_7 C5 C1 C3 H31A 64.080 20.000 3
PSM var_8 C5 C1 O2 HO2 60.035 20.000 1
PSM var_9 N4 C5 C15 N17 179.976 20.000 3
PSM CONST_1 C5 C15 N17 C18 180.000 0.000 0
PSM var_10 C15 N17 C18 C28 -154.983 20.000 3
PSM var_11 N17 C18 C19 C20 -64.993 20.000 3
PSM var_12 C18 C19 C20 S2 179.970 20.000 3
PSM var_13 C19 C20 S2 C6 179.992 20.000 1
PSM var_14 C20 S2 C6 H61 -59.953 20.000 1
PSM var_15 N17 C18 C28 N31 -179.998 20.000 3
PSM CONST_2 C18 C28 N31 C32 180.000 0.000 0
PSM var_16 C28 N31 C32 C25 179.997 20.000 3
PSM var_17 N31 C32 C25 C24 89.978 20.000 2
PSM CONST_3 C32 C25 C16 C17 180.000 0.000 0
PSM CONST_4 C25 C16 C17 C22 0.000 0.000 0
PSM CONST_5 C32 C25 C24 C23 180.000 0.000 0
PSM CONST_6 C25 C24 C23 C22 0.000 0.000 0
PSM CONST_7 C24 C23 C22 C26 180.000 0.000 0
PSM CONST_8 C23 C22 C17 C16 0.000 0.000 0
PSM var_18 C23 C22 C26 N1 0.045 20.000 1
PSM CONST_9 C22 C26 N2 HN21 0.000 0.000 0
PSM CONST_10 C22 C26 N1 HN1 180.000 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
PSM chir_01 C18 N17 C19 C28 negativ
PSM chir_02 C1 O2 C5 C3 positiv
PSM chir_03 C5 C15 C1 N4 negativ
PSM chir_04 S1 N4 O4 O3 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
PSM plan-1 C15 0.020
PSM plan-1 O1 0.020
PSM plan-1 N17 0.020
PSM plan-1 C5 0.020
PSM plan-1 H17 0.020
PSM plan-2 N17 0.020
PSM plan-2 C15 0.020
PSM plan-2 C18 0.020
PSM plan-2 H17 0.020
PSM plan-3 C28 0.020
PSM plan-3 C18 0.020
PSM plan-3 O30 0.020
PSM plan-3 N31 0.020
PSM plan-3 H31 0.020
PSM plan-4 N31 0.020
PSM plan-4 C28 0.020
PSM plan-4 C32 0.020
PSM plan-4 H31 0.020
PSM plan-5 C16 0.020
PSM plan-5 C17 0.020
PSM plan-5 C25 0.020
PSM plan-5 H16 0.020
PSM plan-5 C22 0.020
PSM plan-5 C23 0.020
PSM plan-5 C24 0.020
PSM plan-5 H2 0.020
PSM plan-5 C26 0.020
PSM plan-5 H23 0.020
PSM plan-5 H24 0.020
PSM plan-5 C32 0.020
PSM plan-6 C26 0.020
PSM plan-6 C22 0.020
PSM plan-6 N1 0.020
PSM plan-6 N2 0.020
PSM plan-6 HN1 0.020
PSM plan-6 HN22 0.020
PSM plan-6 HN21 0.020
PSM plan-7 N4 0.020
PSM plan-7 C5 0.020
PSM plan-7 S1 0.020
PSM plan-7 HN4 0.020
PSM plan-8 N2 0.020
PSM plan-8 C26 0.020
PSM plan-8 HN21 0.020
PSM plan-8 HN22 0.020
# ------------------------------------------------------
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