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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
SHT SHT 'O-PHOSPHONO-N-{(2E)-7-[(2-SULFOETHYL' non-polymer 49 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SHT
#
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
SHT O8P O OP -0.666 0.000 0.000 0.000
SHT P P P 0.000 -0.891 0.370 -1.166
SHT O1P O OP -0.666 -0.637 -0.582 -2.314
SHT O2P O OP -0.666 -0.583 1.784 -1.607
SHT "O3'" O O2 0.000 -2.433 0.270 -0.716
SHT CB C CH1 0.000 -2.659 -1.081 -0.313
SHT HCB H H 0.000 -1.730 -1.657 -0.424
SHT CG2 C CH3 0.000 -3.750 -1.698 -1.190
SHT HG23 H H 0.000 -3.443 -1.679 -2.204
SHT HG22 H H 0.000 -3.919 -2.701 -0.893
SHT HG21 H H 0.000 -4.647 -1.144 -1.084
SHT CA C CH1 0.000 -3.105 -1.109 1.149
SHT HCA H H 0.000 -3.279 -2.149 1.459
SHT C C C 0.000 -2.031 -0.501 2.014
SHT O O OC -0.500 -2.041 0.728 2.252
SHT OXT O OC -0.500 -1.129 -1.224 2.492
SHT N N NH1 0.000 -4.344 -0.341 1.297
SHT HN H H 0.000 -4.531 0.440 0.684
SHT CK C C 0.000 -5.236 -0.677 2.251
SHT OK O O 0.000 -5.012 -1.618 2.988
SHT CK1 C C1 0.000 -6.479 0.093 2.400
SHT HC1K H H 0.000 -6.677 0.926 1.746
SHT CK2 C C1 0.000 -7.360 -0.237 3.340
SHT HC2K H H 0.000 -7.161 -1.070 3.994
SHT CK3 C CH2 0.000 -8.633 0.552 3.492
SHT HK31 H H 0.000 -8.656 1.351 2.748
SHT HK32 H H 0.000 -8.674 0.986 4.493
SHT CK4 C CH2 0.000 -9.834 -0.373 3.286
SHT HK41 H H 0.000 -9.808 -1.172 4.030
SHT HK42 H H 0.000 -9.791 -0.807 2.285
SHT CK5 C CH2 0.000 -11.128 0.429 3.441
SHT HK51 H H 0.000 -11.151 1.228 2.697
SHT HK52 H H 0.000 -11.169 0.863 4.442
SHT CK6 C CH2 0.000 -12.329 -0.496 3.235
SHT HK61 H H 0.000 -12.303 -1.295 3.979
SHT HK62 H H 0.000 -12.285 -0.930 2.234
SHT SK S S2 0.000 -13.863 0.454 3.418
SHT S1 S S2 0.000 -13.607 1.833 1.923
SHT CC C CH2 0.000 -14.385 0.949 0.544
SHT HCC1 H H 0.000 -13.859 0.008 0.373
SHT HCC2 H H 0.000 -14.331 1.563 -0.357
SHT CD C CH2 0.000 -15.850 0.663 0.882
SHT HCD1 H H 0.000 -16.374 1.605 1.054
SHT HCD2 H H 0.000 -15.901 0.049 1.784
SHT SG2 S ST 0.000 -16.627 -0.221 -0.498
SHT OS3 O OS 0.000 -16.796 0.620 -1.630
SHT OS1 O OS 0.000 -16.136 -1.549 -0.611
SHT OS2 O OH1 0.000 -18.055 -0.428 -0.016
SHT HO2S H H 0.000 -18.662 -0.882 -0.589
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
SHT O8P n/a P START
SHT P O8P "O3'" .
SHT O1P P . .
SHT O2P P . .
SHT "O3'" P CB .
SHT CB "O3'" CA .
SHT HCB CB . .
SHT CG2 CB HG21 .
SHT HG23 CG2 . .
SHT HG22 CG2 . .
SHT HG21 CG2 . .
SHT CA CB N .
SHT HCA CA . .
SHT C CA OXT .
SHT O C . .
SHT OXT C . .
SHT N CA CK .
SHT HN N . .
SHT CK N CK1 .
SHT OK CK . .
SHT CK1 CK CK2 .
SHT HC1K CK1 . .
SHT CK2 CK1 CK3 .
SHT HC2K CK2 . .
SHT CK3 CK2 CK4 .
SHT HK31 CK3 . .
SHT HK32 CK3 . .
SHT CK4 CK3 CK5 .
SHT HK41 CK4 . .
SHT HK42 CK4 . .
SHT CK5 CK4 CK6 .
SHT HK51 CK5 . .
SHT HK52 CK5 . .
SHT CK6 CK5 SK .
SHT HK61 CK6 . .
SHT HK62 CK6 . .
SHT SK CK6 S1 .
SHT S1 SK CC .
SHT CC S1 CD .
SHT HCC1 CC . .
SHT HCC2 CC . .
SHT CD CC SG2 .
SHT HCD1 CD . .
SHT HCD2 CD . .
SHT SG2 CD OS2 .
SHT OS3 SG2 . .
SHT OS1 SG2 . .
SHT OS2 SG2 HO2S .
SHT HO2S OS2 . END
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
SHT CC S1 single 1.762 0.020
SHT S1 SK single 2.000 0.020
SHT OS3 SG2 double 1.436 0.020
SHT OS1 SG2 double 1.436 0.020
SHT OS2 SG2 single 1.635 0.020
SHT SG2 CD single 1.662 0.020
SHT HO2S OS2 single 0.967 0.020
SHT CD CC single 1.524 0.020
SHT HCD1 CD single 1.092 0.020
SHT HCD2 CD single 1.092 0.020
SHT HCC1 CC single 1.092 0.020
SHT HCC2 CC single 1.092 0.020
SHT SK CK6 single 1.762 0.020
SHT CK6 CK5 single 1.524 0.020
SHT HK61 CK6 single 1.092 0.020
SHT HK62 CK6 single 1.092 0.020
SHT CK5 CK4 single 1.524 0.020
SHT HK51 CK5 single 1.092 0.020
SHT HK52 CK5 single 1.092 0.020
SHT CK4 CK3 single 1.524 0.020
SHT HK41 CK4 single 1.092 0.020
SHT HK42 CK4 single 1.092 0.020
SHT CK3 CK2 single 1.510 0.020
SHT HK31 CK3 single 1.092 0.020
SHT HK32 CK3 single 1.092 0.020
SHT CK2 CK1 double 1.330 0.020
SHT HC2K CK2 single 1.077 0.020
SHT CK1 CK single 1.475 0.020
SHT HC1K CK1 single 1.077 0.020
SHT OK CK double 1.220 0.020
SHT CK N single 1.330 0.020
SHT N CA single 1.450 0.020
SHT HN N single 1.010 0.020
SHT C CA single 1.500 0.020
SHT CA CB single 1.524 0.020
SHT HCA CA single 1.099 0.020
SHT OXT C deloc 1.250 0.020
SHT O C deloc 1.250 0.020
SHT CG2 CB single 1.524 0.020
SHT CB "O3'" single 1.426 0.020
SHT HCB CB single 1.099 0.020
SHT HG21 CG2 single 1.059 0.020
SHT HG22 CG2 single 1.059 0.020
SHT HG23 CG2 single 1.059 0.020
SHT "O3'" P single 1.610 0.020
SHT O1P P deloc 1.510 0.020
SHT O2P P deloc 1.510 0.020
SHT P O8P deloc 1.510 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
SHT O8P P O1P 119.900 3.000
SHT O8P P O2P 119.900 3.000
SHT O8P P "O3'" 108.200 3.000
SHT O1P P O2P 119.900 3.000
SHT O1P P "O3'" 108.200 3.000
SHT O2P P "O3'" 108.200 3.000
SHT P "O3'" CB 120.500 3.000
SHT "O3'" CB HCB 109.470 3.000
SHT "O3'" CB CG2 109.470 3.000
SHT "O3'" CB CA 109.470 3.000
SHT HCB CB CG2 108.340 3.000
SHT HCB CB CA 108.340 3.000
SHT CG2 CB CA 111.000 3.000
SHT CB CG2 HG23 109.470 3.000
SHT CB CG2 HG22 109.470 3.000
SHT CB CG2 HG21 109.470 3.000
SHT HG23 CG2 HG22 109.470 3.000
SHT HG23 CG2 HG21 109.470 3.000
SHT HG22 CG2 HG21 109.470 3.000
SHT CB CA HCA 108.340 3.000
SHT CB CA C 109.470 3.000
SHT CB CA N 110.000 3.000
SHT HCA CA C 108.810 3.000
SHT HCA CA N 108.550 3.000
SHT C CA N 111.600 3.000
SHT CA C O 118.500 3.000
SHT CA C OXT 118.500 3.000
SHT O C OXT 123.000 3.000
SHT CA N HN 118.500 3.000
SHT CA N CK 121.500 3.000
SHT HN N CK 120.000 3.000
SHT N CK OK 123.000 3.000
SHT N CK CK1 120.000 3.000
SHT OK CK CK1 120.500 3.000
SHT CK CK1 HC1K 120.000 3.000
SHT CK CK1 CK2 120.000 3.000
SHT HC1K CK1 CK2 120.000 3.000
SHT CK1 CK2 HC2K 120.000 3.000
SHT CK1 CK2 CK3 120.000 3.000
SHT HC2K CK2 CK3 120.000 3.000
SHT CK2 CK3 HK31 109.470 3.000
SHT CK2 CK3 HK32 109.470 3.000
SHT CK2 CK3 CK4 109.470 3.000
SHT HK31 CK3 HK32 107.900 3.000
SHT HK31 CK3 CK4 109.470 3.000
SHT HK32 CK3 CK4 109.470 3.000
SHT CK3 CK4 HK41 109.470 3.000
SHT CK3 CK4 HK42 109.470 3.000
SHT CK3 CK4 CK5 111.000 3.000
SHT HK41 CK4 HK42 107.900 3.000
SHT HK41 CK4 CK5 109.470 3.000
SHT HK42 CK4 CK5 109.470 3.000
SHT CK4 CK5 HK51 109.470 3.000
SHT CK4 CK5 HK52 109.470 3.000
SHT CK4 CK5 CK6 111.000 3.000
SHT HK51 CK5 HK52 107.900 3.000
SHT HK51 CK5 CK6 109.470 3.000
SHT HK52 CK5 CK6 109.470 3.000
SHT CK5 CK6 HK61 109.470 3.000
SHT CK5 CK6 HK62 109.470 3.000
SHT CK5 CK6 SK 109.500 3.000
SHT HK61 CK6 HK62 107.900 3.000
SHT HK61 CK6 SK 109.500 3.000
SHT HK62 CK6 SK 109.500 3.000
SHT CK6 SK S1 99.985 3.000
SHT SK S1 CC 99.989 3.000
SHT S1 CC HCC1 109.500 3.000
SHT S1 CC HCC2 109.500 3.000
SHT S1 CC CD 109.500 3.000
SHT HCC1 CC HCC2 107.900 3.000
SHT HCC1 CC CD 109.470 3.000
SHT HCC2 CC CD 109.470 3.000
SHT CC CD HCD1 109.470 3.000
SHT CC CD HCD2 109.470 3.000
SHT CC CD SG2 109.500 3.000
SHT HCD1 CD HCD2 107.900 3.000
SHT HCD1 CD SG2 109.500 3.000
SHT HCD2 CD SG2 109.500 3.000
SHT CD SG2 OS3 109.500 3.000
SHT CD SG2 OS1 109.500 3.000
SHT CD SG2 OS2 109.500 3.000
SHT OS3 SG2 OS1 109.500 3.000
SHT OS3 SG2 OS2 109.500 3.000
SHT OS1 SG2 OS2 109.500 3.000
SHT SG2 OS2 HO2S 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
SHT var_1 O8P P "O3'" CB -59.972 20.000 1
SHT var_2 P "O3'" CB CA 120.022 20.000 1
SHT var_3 "O3'" CB CG2 HG21 -60.007 20.000 3
SHT var_4 "O3'" CB CA N 59.973 20.000 3
SHT var_5 CB CA C OXT -89.991 20.000 3
SHT var_6 CB CA N CK 150.055 20.000 3
SHT CONST_1 CA N CK CK1 180.000 0.000 0
SHT var_7 N CK CK1 CK2 179.970 20.000 1
SHT CONST_2 CK CK1 CK2 CK3 -179.998 0.000 0
SHT var_8 CK1 CK2 CK3 CK4 119.983 20.000 1
SHT var_9 CK2 CK3 CK4 CK5 179.975 20.000 3
SHT var_10 CK3 CK4 CK5 CK6 180.000 20.000 3
SHT var_11 CK4 CK5 CK6 SK -179.985 20.000 3
SHT var_12 CK5 CK6 SK S1 59.987 20.000 1
SHT var_13 CK6 SK S1 CC 90.035 20.000 1
SHT var_14 SK S1 CC CD 60.012 20.000 1
SHT var_15 S1 CC CD SG2 179.986 20.000 3
SHT var_16 CC CD SG2 OS2 179.998 20.000 1
SHT var_17 CD SG2 OS2 HO2S -179.952 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
SHT chir_01 SG2 OS3 OS1 OS2 positiv
SHT chir_02 CA N C CB positiv
SHT chir_03 CB CA CG2 "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
SHT plan-1 CK2 0.020
SHT plan-1 CK3 0.020
SHT plan-1 CK1 0.020
SHT plan-1 HC2K 0.020
SHT plan-1 CK 0.020
SHT plan-1 HC1K 0.020
SHT plan-2 CK 0.020
SHT plan-2 CK1 0.020
SHT plan-2 OK 0.020
SHT plan-2 N 0.020
SHT plan-2 HC1K 0.020
SHT plan-2 HN 0.020
SHT plan-3 N 0.020
SHT plan-3 CK 0.020
SHT plan-3 CA 0.020
SHT plan-3 HN 0.020
SHT plan-4 C 0.020
SHT plan-4 CA 0.020
SHT plan-4 OXT 0.020
SHT plan-4 O 0.020
# ------------------------------------------------------
|
