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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
MBS MBS '. ' non-polymer 48 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MBS
#
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
MBS O4 O OS 0.000 0.000 0.000 0.000
MBS S11 S ST 0.000 -0.793 0.925 0.732
MBS O3 O OS 0.000 -0.601 2.333 0.758
MBS N1 N NH1 0.000 -0.720 0.430 2.309
MBS HN1 H H 0.000 -0.529 1.101 3.040
MBS C2 C CH1 0.000 -0.932 -0.979 2.646
MBS H21 H H 0.000 -1.537 -1.456 1.863
MBS C1 C C 0.000 0.400 -1.677 2.746
MBS O1 O OC -0.500 1.415 -1.040 3.107
MBS O2 O OC -0.500 0.491 -2.893 2.466
MBS C3 C CH2 0.000 -1.661 -1.080 3.987
MBS H31 H H 0.000 -1.104 -0.526 4.745
MBS H32 H H 0.000 -1.733 -2.129 4.283
MBS C4 C CSP 0.000 -3.012 -0.512 3.855
MBS C12 C CSP 0.000 -4.090 -0.057 3.750
MBS C16 C CH2 0.000 -5.439 0.512 3.616
MBS H161 H H 0.000 -6.010 -0.072 2.890
MBS H162 H H 0.000 -5.365 1.546 3.273
MBS O6 O O2 0.000 -6.100 0.475 4.884
MBS C5 C CH3 0.000 -7.436 0.931 4.667
MBS H53 H H 0.000 -7.419 1.946 4.363
MBS H52 H H 0.000 -7.892 0.345 3.912
MBS H51 H H 0.000 -7.991 0.842 5.565
MBS C21 C CR6 0.000 -2.448 0.678 0.178
MBS C26 C CR16 0.000 -2.833 -0.555 -0.315
MBS H261 H H 0.000 -2.116 -1.365 -0.363
MBS C25 C CR16 0.000 -4.129 -0.754 -0.745
MBS H251 H H 0.000 -4.431 -1.723 -1.123
MBS C24 C CR6 0.000 -5.046 0.292 -0.692
MBS C23 C CR16 0.000 -4.651 1.534 -0.199
MBS H231 H H 0.000 -5.361 2.351 -0.156
MBS C22 C CR16 0.000 -3.355 1.721 0.233
MBS H221 H H 0.000 -3.046 2.686 0.615
MBS C6 C CR6 0.000 -6.439 0.085 -1.158
MBS C36 C CR16 0.000 -7.496 0.710 -0.500
MBS H361 H H 0.000 -7.302 1.345 0.356
MBS C35 C CR16 0.000 -8.790 0.520 -0.939
MBS H351 H H 0.000 -9.611 1.014 -0.434
MBS C34 C CR6 0.000 -9.041 -0.302 -2.027
MBS O5 O O2 0.000 -10.317 -0.493 -2.454
MBS C7 C CH3 0.000 -11.158 0.275 -1.593
MBS H73 H H 0.000 -11.042 -0.058 -0.595
MBS H72 H H 0.000 -10.889 1.298 -1.657
MBS H71 H H 0.000 -12.169 0.157 -1.889
MBS C33 C CR16 0.000 -7.991 -0.932 -2.682
MBS H331 H H 0.000 -8.190 -1.574 -3.532
MBS C32 C CR16 0.000 -6.695 -0.742 -2.251
MBS H321 H H 0.000 -5.876 -1.233 -2.762
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
MBS O4 n/a S11 START
MBS S11 O4 C21 .
MBS O3 S11 . .
MBS N1 S11 C2 .
MBS HN1 N1 . .
MBS C2 N1 C3 .
MBS H21 C2 . .
MBS C1 C2 O2 .
MBS O1 C1 . .
MBS O2 C1 . .
MBS C3 C2 C4 .
MBS H31 C3 . .
MBS H32 C3 . .
MBS C4 C3 C12 .
MBS C12 C4 C16 .
MBS C16 C12 O6 .
MBS H161 C16 . .
MBS H162 C16 . .
MBS O6 C16 C5 .
MBS C5 O6 H51 .
MBS H53 C5 . .
MBS H52 C5 . .
MBS H51 C5 . .
MBS C21 S11 C26 .
MBS C26 C21 C25 .
MBS H261 C26 . .
MBS C25 C26 C24 .
MBS H251 C25 . .
MBS C24 C25 C6 .
MBS C23 C24 C22 .
MBS H231 C23 . .
MBS C22 C23 H221 .
MBS H221 C22 . .
MBS C6 C24 C36 .
MBS C36 C6 C35 .
MBS H361 C36 . .
MBS C35 C36 C34 .
MBS H351 C35 . .
MBS C34 C35 C33 .
MBS O5 C34 C7 .
MBS C7 O5 H71 .
MBS H73 C7 . .
MBS H72 C7 . .
MBS H71 C7 . .
MBS C33 C34 C32 .
MBS H331 C33 . .
MBS C32 C33 H321 .
MBS H321 C32 . END
MBS C21 C22 . ADD
MBS C6 C32 . 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
MBS C5 O6 single 1.426 0.020
MBS H51 C5 single 1.059 0.020
MBS H52 C5 single 1.059 0.020
MBS H53 C5 single 1.059 0.020
MBS O6 C16 single 1.426 0.020
MBS C16 C12 single 1.470 0.020
MBS H161 C16 single 1.092 0.020
MBS H162 C16 single 1.092 0.020
MBS C12 C4 triple 1.180 0.020
MBS C4 C3 single 1.470 0.020
MBS C3 C2 single 1.524 0.020
MBS H31 C3 single 1.092 0.020
MBS H32 C3 single 1.092 0.020
MBS C1 C2 single 1.500 0.020
MBS C2 N1 single 1.450 0.020
MBS H21 C2 single 1.099 0.020
MBS O2 C1 deloc 1.250 0.020
MBS O1 C1 deloc 1.250 0.020
MBS N1 S11 single 1.600 0.020
MBS HN1 N1 single 1.010 0.020
MBS O3 S11 double 1.436 0.020
MBS S11 O4 double 1.436 0.020
MBS C21 S11 single 1.595 0.020
MBS C21 C22 double 1.390 0.020
MBS C26 C21 single 1.390 0.020
MBS C22 C23 single 1.390 0.020
MBS H221 C22 single 1.083 0.020
MBS C23 C24 double 1.390 0.020
MBS H231 C23 single 1.083 0.020
MBS C24 C25 single 1.390 0.020
MBS C6 C24 single 1.487 0.020
MBS C25 C26 double 1.390 0.020
MBS H251 C25 single 1.083 0.020
MBS H261 C26 single 1.083 0.020
MBS C6 C32 double 1.390 0.020
MBS C36 C6 single 1.390 0.020
MBS C32 C33 single 1.390 0.020
MBS H321 C32 single 1.083 0.020
MBS C33 C34 double 1.390 0.020
MBS H331 C33 single 1.083 0.020
MBS C34 C35 single 1.390 0.020
MBS O5 C34 single 1.370 0.020
MBS C35 C36 double 1.390 0.020
MBS H351 C35 single 1.083 0.020
MBS H361 C36 single 1.083 0.020
MBS C7 O5 single 1.426 0.020
MBS H71 C7 single 1.059 0.020
MBS H72 C7 single 1.059 0.020
MBS 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
MBS O4 S11 O3 109.500 3.000
MBS O4 S11 N1 109.500 3.000
MBS O4 S11 C21 109.500 3.000
MBS O3 S11 N1 109.500 3.000
MBS O3 S11 C21 109.500 3.000
MBS N1 S11 C21 109.500 3.000
MBS S11 N1 HN1 120.000 3.000
MBS S11 N1 C2 120.000 3.000
MBS HN1 N1 C2 118.500 3.000
MBS N1 C2 H21 108.550 3.000
MBS N1 C2 C1 111.600 3.000
MBS N1 C2 C3 110.000 3.000
MBS H21 C2 C1 108.810 3.000
MBS H21 C2 C3 108.340 3.000
MBS C1 C2 C3 109.470 3.000
MBS C2 C1 O1 118.500 3.000
MBS C2 C1 O2 118.500 3.000
MBS O1 C1 O2 123.000 3.000
MBS C2 C3 H31 109.470 3.000
MBS C2 C3 H32 109.470 3.000
MBS C2 C3 C4 109.500 3.000
MBS H31 C3 H32 107.900 3.000
MBS H31 C3 C4 109.500 3.000
MBS H32 C3 C4 109.500 3.000
MBS C3 C4 C12 180.000 3.000
MBS C4 C12 C16 180.000 3.000
MBS C12 C16 H161 109.500 3.000
MBS C12 C16 H162 109.500 3.000
MBS C12 C16 O6 109.500 3.000
MBS H161 C16 H162 107.900 3.000
MBS H161 C16 O6 109.470 3.000
MBS H162 C16 O6 109.470 3.000
MBS C16 O6 C5 111.800 3.000
MBS O6 C5 H53 109.470 3.000
MBS O6 C5 H52 109.470 3.000
MBS O6 C5 H51 109.470 3.000
MBS H53 C5 H52 109.470 3.000
MBS H53 C5 H51 109.470 3.000
MBS H52 C5 H51 109.470 3.000
MBS S11 C21 C26 120.000 3.000
MBS S11 C21 C22 120.000 3.000
MBS C26 C21 C22 120.000 3.000
MBS C21 C26 H261 120.000 3.000
MBS C21 C26 C25 120.000 3.000
MBS H261 C26 C25 120.000 3.000
MBS C26 C25 H251 120.000 3.000
MBS C26 C25 C24 120.000 3.000
MBS H251 C25 C24 120.000 3.000
MBS C25 C24 C23 120.000 3.000
MBS C25 C24 C6 120.000 3.000
MBS C23 C24 C6 120.000 3.000
MBS C24 C23 H231 120.000 3.000
MBS C24 C23 C22 120.000 3.000
MBS H231 C23 C22 120.000 3.000
MBS C23 C22 H221 120.000 3.000
MBS C23 C22 C21 120.000 3.000
MBS H221 C22 C21 120.000 3.000
MBS C24 C6 C36 120.000 3.000
MBS C24 C6 C32 120.000 3.000
MBS C36 C6 C32 120.000 3.000
MBS C6 C36 H361 120.000 3.000
MBS C6 C36 C35 120.000 3.000
MBS H361 C36 C35 120.000 3.000
MBS C36 C35 H351 120.000 3.000
MBS C36 C35 C34 120.000 3.000
MBS H351 C35 C34 120.000 3.000
MBS C35 C34 O5 120.000 3.000
MBS C35 C34 C33 120.000 3.000
MBS O5 C34 C33 120.000 3.000
MBS C34 O5 C7 120.000 3.000
MBS O5 C7 H73 109.470 3.000
MBS O5 C7 H72 109.470 3.000
MBS O5 C7 H71 109.470 3.000
MBS H73 C7 H72 109.470 3.000
MBS H73 C7 H71 109.470 3.000
MBS H72 C7 H71 109.470 3.000
MBS C34 C33 H331 120.000 3.000
MBS C34 C33 C32 120.000 3.000
MBS H331 C33 C32 120.000 3.000
MBS C33 C32 H321 120.000 3.000
MBS C33 C32 C6 120.000 3.000
MBS H321 C32 C6 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
MBS var_1 O4 S11 N1 C2 -47.469 20.000 1
MBS var_2 S11 N1 C2 C3 -144.837 20.000 3
MBS var_3 N1 C2 C1 O2 -149.975 20.000 3
MBS var_4 N1 C2 C3 C4 65.320 20.000 3
MBS var_5 C2 C3 C4 C12 -64.089 20.000 1
MBS var_6 C3 C4 C12 C16 66.770 20.000 1
MBS var_7 C4 C12 C16 O6 179.989 20.000 1
MBS var_8 C12 C16 O6 C5 -175.159 20.000 1
MBS var_9 C16 O6 C5 H51 175.122 20.000 1
MBS var_10 O4 S11 C21 C26 26.953 20.000 1
MBS CONST_1 S11 C21 C22 C23 180.000 0.000 0
MBS CONST_2 S11 C21 C26 C25 180.000 0.000 0
MBS CONST_3 C21 C26 C25 C24 0.000 0.000 0
MBS CONST_4 C26 C25 C24 C6 180.000 0.000 0
MBS CONST_5 C25 C24 C23 C22 0.000 0.000 0
MBS CONST_6 C24 C23 C22 C21 0.000 0.000 0
MBS CONST_7 C25 C24 C6 C36 180.000 0.000 0
MBS CONST_8 C24 C6 C32 C33 180.000 0.000 0
MBS CONST_9 C24 C6 C36 C35 180.000 0.000 0
MBS CONST_10 C6 C36 C35 C34 0.000 0.000 0
MBS CONST_11 C36 C35 C34 C33 0.000 0.000 0
MBS var_11 C35 C34 O5 C7 0.058 20.000 1
MBS var_12 C34 O5 C7 H71 179.992 20.000 1
MBS CONST_12 C35 C34 C33 C32 0.000 0.000 0
MBS CONST_13 C34 C33 C32 C6 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
MBS chir_01 C2 C3 C1 N1 positiv
MBS chir_02 S11 N1 O3 O4 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
MBS plan-1 C1 0.020
MBS plan-1 C2 0.020
MBS plan-1 O2 0.020
MBS plan-1 O1 0.020
MBS plan-2 N1 0.020
MBS plan-2 C2 0.020
MBS plan-2 S11 0.020
MBS plan-2 HN1 0.020
MBS plan-3 C21 0.020
MBS plan-3 S11 0.020
MBS plan-3 C22 0.020
MBS plan-3 C26 0.020
MBS plan-3 C23 0.020
MBS plan-3 C24 0.020
MBS plan-3 C25 0.020
MBS plan-3 H221 0.020
MBS plan-3 H231 0.020
MBS plan-3 C6 0.020
MBS plan-3 H251 0.020
MBS plan-3 H261 0.020
MBS plan-4 C6 0.020
MBS plan-4 C24 0.020
MBS plan-4 C32 0.020
MBS plan-4 C36 0.020
MBS plan-4 C33 0.020
MBS plan-4 C34 0.020
MBS plan-4 C35 0.020
MBS plan-4 H321 0.020
MBS plan-4 H331 0.020
MBS plan-4 O5 0.020
MBS plan-4 H351 0.020
MBS plan-4 H361 0.020
# ------------------------------------------------------
|
