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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
SBS SBS '(S)-N-(3-INDOL-1-YL-2-METHYL-PROPYL)' non-polymer 47 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SBS
#
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
SBS O15 O OS 0.000 0.000 0.000 0.000
SBS S13 S ST 0.000 -0.822 0.819 0.819
SBS O14 O OS 0.000 -0.851 0.795 2.240
SBS NP6 N NH2 0.000 -0.458 2.380 0.403
SBS HN62 H H 0.000 -1.144 2.969 -0.068
SBS HN61 H H 0.000 0.457 2.776 0.610
SBS C10 C CR6 0.000 -2.477 0.508 0.301
SBS C09 C CR16 0.000 -2.719 0.008 -0.965
SBS HC9 H H 0.000 -1.892 -0.190 -1.635
SBS C08 C CR16 0.000 -4.012 -0.238 -1.378
SBS HC8 H H 0.000 -4.200 -0.630 -2.370
SBS C11 C CR16 0.000 -3.529 0.763 1.162
SBS H11 H H 0.000 -3.332 1.150 2.155
SBS C12 C CR16 0.000 -4.827 0.526 0.761
SBS H12 H H 0.000 -5.649 0.735 1.434
SBS C07 C CR6 0.000 -5.077 0.017 -0.513
SBS C05 C C 0.000 -6.466 -0.244 -0.948
SBS O06 O O 0.000 -6.682 -0.684 -2.060
SBS N04 N NH1 0.000 -7.493 0.003 -0.110
SBS HN4 H H 0.000 -7.314 0.366 0.815
SBS C03 C CH2 0.000 -8.868 -0.256 -0.542
SBS HC31 H H 0.000 -8.978 -1.314 -0.791
SBS HC32 H H 0.000 -9.093 0.349 -1.423
SBS C02 C CH1 0.000 -9.833 0.107 0.588
SBS HC2 H H 0.000 -9.722 1.172 0.837
SBS C26 C CH3 0.000 -9.518 -0.739 1.821
SBS H263 H H 0.000 -8.523 -0.552 2.133
SBS H262 H H 0.000 -10.186 -0.487 2.603
SBS H261 H H 0.000 -9.625 -1.765 1.582
SBS C01 C CH2 0.000 -11.270 -0.163 0.138
SBS HC11 H H 0.000 -11.380 -1.221 -0.111
SBS HC12 H H 0.000 -11.495 0.442 -0.743
SBS NP7 N NR5 0.000 -12.195 0.185 1.220
SBS C20 C CR56 0.000 -12.625 -0.678 2.200
SBS C25 C CR56 0.000 -13.495 0.044 3.037
SBS C19 C CR15 0.000 -13.559 1.397 2.482
SBS H19 H H 0.000 -14.139 2.226 2.869
SBS C18 C CR15 0.000 -12.763 1.416 1.402
SBS H18 H H 0.000 -12.595 2.278 0.768
SBS C24 C CR16 0.000 -14.089 -0.585 4.135
SBS H24 H H 0.000 -14.761 -0.032 4.779
SBS C23 C CR16 0.000 -13.817 -1.898 4.392
SBS H23 H H 0.000 -14.278 -2.385 5.243
SBS C22 C CR16 0.000 -12.957 -2.614 3.571
SBS H22 H H 0.000 -12.752 -3.655 3.788
SBS C21 C CR16 0.000 -12.360 -2.014 2.484
SBS H21 H H 0.000 -11.686 -2.580 1.853
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
SBS O15 n/a S13 START
SBS S13 O15 C10 .
SBS O14 S13 . .
SBS NP6 S13 HN61 .
SBS HN62 NP6 . .
SBS HN61 NP6 . .
SBS C10 S13 C11 .
SBS C09 C10 C08 .
SBS HC9 C09 . .
SBS C08 C09 HC8 .
SBS HC8 C08 . .
SBS C11 C10 C12 .
SBS H11 C11 . .
SBS C12 C11 C07 .
SBS H12 C12 . .
SBS C07 C12 C05 .
SBS C05 C07 N04 .
SBS O06 C05 . .
SBS N04 C05 C03 .
SBS HN4 N04 . .
SBS C03 N04 C02 .
SBS HC31 C03 . .
SBS HC32 C03 . .
SBS C02 C03 C01 .
SBS HC2 C02 . .
SBS C26 C02 H261 .
SBS H263 C26 . .
SBS H262 C26 . .
SBS H261 C26 . .
SBS C01 C02 NP7 .
SBS HC11 C01 . .
SBS HC12 C01 . .
SBS NP7 C01 C20 .
SBS C20 NP7 C25 .
SBS C25 C20 C24 .
SBS C19 C25 C18 .
SBS H19 C19 . .
SBS C18 C19 H18 .
SBS H18 C18 . .
SBS C24 C25 C23 .
SBS H24 C24 . .
SBS C23 C24 C22 .
SBS H23 C23 . .
SBS C22 C23 C21 .
SBS H22 C22 . .
SBS C21 C22 H21 .
SBS H21 C21 . END
SBS C07 C08 . ADD
SBS NP7 C18 . ADD
SBS C20 C21 . 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
SBS C01 C02 single 1.524 0.020
SBS NP7 C01 single 1.462 0.020
SBS HC11 C01 single 1.092 0.020
SBS HC12 C01 single 1.092 0.020
SBS C02 C03 single 1.524 0.020
SBS C26 C02 single 1.524 0.020
SBS HC2 C02 single 1.099 0.020
SBS C03 N04 single 1.450 0.020
SBS HC31 C03 single 1.092 0.020
SBS HC32 C03 single 1.092 0.020
SBS N04 C05 single 1.330 0.020
SBS HN4 N04 single 1.010 0.020
SBS O06 C05 double 1.220 0.020
SBS C05 C07 single 1.500 0.020
SBS C07 C08 double 1.390 0.020
SBS C07 C12 single 1.390 0.020
SBS C08 C09 single 1.390 0.020
SBS HC8 C08 single 1.083 0.020
SBS C09 C10 double 1.390 0.020
SBS HC9 C09 single 1.083 0.020
SBS C11 C10 single 1.390 0.020
SBS C10 S13 single 1.595 0.020
SBS C12 C11 double 1.390 0.020
SBS H11 C11 single 1.083 0.020
SBS H12 C12 single 1.083 0.020
SBS O14 S13 double 1.436 0.020
SBS S13 O15 double 1.436 0.020
SBS NP6 S13 single 1.600 0.020
SBS HN61 NP6 single 1.010 0.020
SBS HN62 NP6 single 1.010 0.020
SBS NP7 C18 single 1.337 0.020
SBS C20 NP7 single 1.337 0.020
SBS C18 C19 double 1.380 0.020
SBS H18 C18 single 1.083 0.020
SBS C19 C25 single 1.440 0.020
SBS H19 C19 single 1.083 0.020
SBS C20 C21 double 1.390 0.020
SBS C25 C20 single 1.490 0.020
SBS C21 C22 single 1.390 0.020
SBS H21 C21 single 1.083 0.020
SBS C22 C23 double 1.390 0.020
SBS H22 C22 single 1.083 0.020
SBS C23 C24 single 1.390 0.020
SBS H23 C23 single 1.083 0.020
SBS C24 C25 double 1.390 0.020
SBS H24 C24 single 1.083 0.020
SBS H261 C26 single 1.059 0.020
SBS H262 C26 single 1.059 0.020
SBS H263 C26 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
SBS O15 S13 O14 109.500 3.000
SBS O15 S13 NP6 109.500 3.000
SBS O15 S13 C10 109.500 3.000
SBS O14 S13 NP6 109.500 3.000
SBS O14 S13 C10 109.500 3.000
SBS NP6 S13 C10 109.500 3.000
SBS S13 NP6 HN62 120.000 3.000
SBS S13 NP6 HN61 120.000 3.000
SBS HN62 NP6 HN61 120.000 3.000
SBS S13 C10 C09 120.000 3.000
SBS S13 C10 C11 120.000 3.000
SBS C09 C10 C11 120.000 3.000
SBS C10 C09 HC9 120.000 3.000
SBS C10 C09 C08 120.000 3.000
SBS HC9 C09 C08 120.000 3.000
SBS C09 C08 HC8 120.000 3.000
SBS C09 C08 C07 120.000 3.000
SBS HC8 C08 C07 120.000 3.000
SBS C10 C11 H11 120.000 3.000
SBS C10 C11 C12 120.000 3.000
SBS H11 C11 C12 120.000 3.000
SBS C11 C12 H12 120.000 3.000
SBS C11 C12 C07 120.000 3.000
SBS H12 C12 C07 120.000 3.000
SBS C12 C07 C05 120.000 3.000
SBS C12 C07 C08 120.000 3.000
SBS C05 C07 C08 120.000 3.000
SBS C07 C05 O06 120.500 3.000
SBS C07 C05 N04 120.000 3.000
SBS O06 C05 N04 123.000 3.000
SBS C05 N04 HN4 120.000 3.000
SBS C05 N04 C03 121.500 3.000
SBS HN4 N04 C03 118.500 3.000
SBS N04 C03 HC31 109.470 3.000
SBS N04 C03 HC32 109.470 3.000
SBS N04 C03 C02 110.000 3.000
SBS HC31 C03 HC32 107.900 3.000
SBS HC31 C03 C02 109.470 3.000
SBS HC32 C03 C02 109.470 3.000
SBS C03 C02 HC2 108.340 3.000
SBS C03 C02 C26 111.000 3.000
SBS C03 C02 C01 109.470 3.000
SBS HC2 C02 C26 108.340 3.000
SBS HC2 C02 C01 108.340 3.000
SBS C26 C02 C01 111.000 3.000
SBS C02 C26 H263 109.470 3.000
SBS C02 C26 H262 109.470 3.000
SBS C02 C26 H261 109.470 3.000
SBS H263 C26 H262 109.470 3.000
SBS H263 C26 H261 109.470 3.000
SBS H262 C26 H261 109.470 3.000
SBS C02 C01 HC11 109.470 3.000
SBS C02 C01 HC12 109.470 3.000
SBS C02 C01 NP7 109.500 3.000
SBS HC11 C01 HC12 107.900 3.000
SBS HC11 C01 NP7 109.500 3.000
SBS HC12 C01 NP7 109.500 3.000
SBS C01 NP7 C20 126.000 3.000
SBS C01 NP7 C18 126.000 3.000
SBS C20 NP7 C18 108.000 3.000
SBS NP7 C20 C25 108.000 3.000
SBS NP7 C20 C21 132.000 3.000
SBS C25 C20 C21 120.000 3.000
SBS C20 C25 C19 120.000 3.000
SBS C20 C25 C24 120.000 3.000
SBS C19 C25 C24 126.000 3.000
SBS C25 C19 H19 108.000 3.000
SBS C25 C19 C18 108.000 3.000
SBS H19 C19 C18 126.000 3.000
SBS C19 C18 H18 126.000 3.000
SBS C19 C18 NP7 108.000 3.000
SBS H18 C18 NP7 126.000 3.000
SBS C25 C24 H24 120.000 3.000
SBS C25 C24 C23 120.000 3.000
SBS H24 C24 C23 120.000 3.000
SBS C24 C23 H23 120.000 3.000
SBS C24 C23 C22 120.000 3.000
SBS H23 C23 C22 120.000 3.000
SBS C23 C22 H22 120.000 3.000
SBS C23 C22 C21 120.000 3.000
SBS H22 C22 C21 120.000 3.000
SBS C22 C21 H21 120.000 3.000
SBS C22 C21 C20 120.000 3.000
SBS H21 C21 C20 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
SBS var_1 O15 S13 NP6 HN61 -67.395 20.000 1
SBS var_2 O15 S13 C10 C11 157.346 20.000 1
SBS CONST_1 S13 C10 C09 C08 180.000 0.000 0
SBS CONST_2 C10 C09 C08 C07 0.000 0.000 0
SBS CONST_3 S13 C10 C11 C12 180.000 0.000 0
SBS CONST_4 C10 C11 C12 C07 0.000 0.000 0
SBS CONST_5 C11 C12 C07 C05 180.000 0.000 0
SBS CONST_6 C12 C07 C08 C09 0.000 0.000 0
SBS var_3 C12 C07 C05 N04 -0.353 20.000 1
SBS CONST_7 C07 C05 N04 C03 180.000 0.000 0
SBS var_4 C05 N04 C03 C02 -179.948 20.000 3
SBS var_5 N04 C03 C02 C01 -179.976 20.000 3
SBS var_6 C03 C02 C26 H261 -60.003 20.000 3
SBS var_7 C03 C02 C01 NP7 179.997 20.000 3
SBS var_8 C02 C01 NP7 C20 -90.262 20.000 1
SBS CONST_8 C01 NP7 C18 C19 180.000 0.000 0
SBS CONST_9 C01 NP7 C20 C25 180.000 0.000 0
SBS CONST_10 NP7 C20 C21 C22 180.000 0.000 0
SBS CONST_11 NP7 C20 C25 C24 180.000 0.000 0
SBS CONST_12 C20 C25 C19 C18 0.000 0.000 0
SBS CONST_13 C25 C19 C18 NP7 0.000 0.000 0
SBS CONST_14 C20 C25 C24 C23 0.000 0.000 0
SBS CONST_15 C25 C24 C23 C22 0.000 0.000 0
SBS CONST_16 C24 C23 C22 C21 0.000 0.000 0
SBS CONST_17 C23 C22 C21 C20 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
SBS chir_01 C02 C01 C03 C26 positiv
SBS chir_02 S13 C10 O14 O15 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
SBS plan-1 N04 0.020
SBS plan-1 C03 0.020
SBS plan-1 C05 0.020
SBS plan-1 HN4 0.020
SBS plan-2 C05 0.020
SBS plan-2 N04 0.020
SBS plan-2 O06 0.020
SBS plan-2 C07 0.020
SBS plan-2 HN4 0.020
SBS plan-3 C07 0.020
SBS plan-3 C05 0.020
SBS plan-3 C08 0.020
SBS plan-3 C12 0.020
SBS plan-3 C09 0.020
SBS plan-3 C10 0.020
SBS plan-3 C11 0.020
SBS plan-3 HC8 0.020
SBS plan-3 HC9 0.020
SBS plan-3 S13 0.020
SBS plan-3 H11 0.020
SBS plan-3 H12 0.020
SBS plan-4 NP6 0.020
SBS plan-4 S13 0.020
SBS plan-4 HN61 0.020
SBS plan-4 HN62 0.020
SBS plan-5 NP7 0.020
SBS plan-5 C01 0.020
SBS plan-5 C18 0.020
SBS plan-5 C20 0.020
SBS plan-5 C19 0.020
SBS plan-5 H18 0.020
SBS plan-5 C25 0.020
SBS plan-5 H19 0.020
SBS plan-5 C21 0.020
SBS plan-5 C22 0.020
SBS plan-5 C23 0.020
SBS plan-5 C24 0.020
SBS plan-5 H21 0.020
SBS plan-5 H22 0.020
SBS plan-5 H23 0.020
SBS plan-5 H24 0.020
# ------------------------------------------------------
|
