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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
OSP OSP 'SULTHIAME ' non-polymer 32 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OSP
#
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
OSP O2 O OS 0.000 0.000 0.000 0.000
OSP S1 S ST 0.000 -0.903 0.925 -0.589
OSP O1 O OS 0.000 -0.944 2.302 -0.239
OSP N1 N NH2 0.000 -0.635 0.866 -2.222
OSP HN12 H H 0.000 0.247 1.186 -2.619
OSP HN11 H H 0.000 -1.349 0.508 -2.856
OSP C1 C CR6 0.000 -2.521 0.291 -0.303
OSP C2 C CR16 0.000 -2.703 -1.061 -0.075
OSP H2 H H 0.000 -1.850 -1.729 -0.074
OSP C3 C CR16 0.000 -3.971 -1.562 0.150
OSP H3 H H 0.000 -4.112 -2.620 0.328
OSP C6 C CR16 0.000 -3.609 1.145 -0.310
OSP H6 H H 0.000 -3.465 2.203 -0.493
OSP C5 C CR16 0.000 -4.879 0.651 -0.086
OSP H5 H H 0.000 -5.730 1.321 -0.093
OSP C4 C CR6 0.000 -5.064 -0.705 0.148
OSP N2 N N 0.000 -6.347 -1.208 0.376
OSP S2 S ST 0.000 -7.553 -0.235 0.984
OSP O4 O OS 0.000 -6.871 0.901 1.498
OSP O3 O OS 0.000 -8.486 -0.116 -0.081
OSP C10 C CH2 0.000 -6.672 -2.612 0.087
OSP H101 H H 0.000 -5.775 -3.128 -0.261
OSP H102 H H 0.000 -7.440 -2.654 -0.689
OSP C9 C CH2 0.000 -7.191 -3.288 1.355
OSP H91 H H 0.000 -6.443 -3.179 2.144
OSP H92 H H 0.000 -7.350 -4.348 1.150
OSP C8 C CH2 0.000 -8.504 -2.652 1.805
OSP H81 H H 0.000 -8.948 -3.263 2.593
OSP H82 H H 0.000 -9.189 -2.601 0.956
OSP C7 C CH2 0.000 -8.241 -1.239 2.337
OSP H72 H H 0.000 -7.528 -1.278 3.162
OSP H71 H H 0.000 -9.175 -0.792 2.685
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
OSP O2 n/a S1 START
OSP S1 O2 C1 .
OSP O1 S1 . .
OSP N1 S1 HN11 .
OSP HN12 N1 . .
OSP HN11 N1 . .
OSP C1 S1 C6 .
OSP C2 C1 C3 .
OSP H2 C2 . .
OSP C3 C2 H3 .
OSP H3 C3 . .
OSP C6 C1 C5 .
OSP H6 C6 . .
OSP C5 C6 C4 .
OSP H5 C5 . .
OSP C4 C5 N2 .
OSP N2 C4 C10 .
OSP S2 N2 O3 .
OSP O4 S2 . .
OSP O3 S2 . .
OSP C10 N2 C9 .
OSP H101 C10 . .
OSP H102 C10 . .
OSP C9 C10 C8 .
OSP H91 C9 . .
OSP H92 C9 . .
OSP C8 C9 C7 .
OSP H81 C8 . .
OSP H82 C8 . .
OSP C7 C8 H71 .
OSP H72 C7 . .
OSP H71 C7 . END
OSP S2 C7 . ADD
OSP C4 C3 . 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
OSP O3 S2 double 1.436 0.020
OSP S2 C7 single 1.662 0.020
OSP O4 S2 double 1.436 0.020
OSP S2 N2 single 1.520 0.020
OSP C7 C8 single 1.524 0.020
OSP H71 C7 single 1.092 0.020
OSP H72 C7 single 1.092 0.020
OSP C8 C9 single 1.524 0.020
OSP H81 C8 single 1.092 0.020
OSP H82 C8 single 1.092 0.020
OSP C9 C10 single 1.524 0.020
OSP H91 C9 single 1.092 0.020
OSP H92 C9 single 1.092 0.020
OSP C10 N2 single 1.455 0.020
OSP H101 C10 single 1.092 0.020
OSP H102 C10 single 1.092 0.020
OSP N2 C4 single 1.400 0.020
OSP C4 C3 double 1.390 0.020
OSP C4 C5 single 1.390 0.020
OSP C3 C2 single 1.390 0.020
OSP H3 C3 single 1.083 0.020
OSP C2 C1 double 1.390 0.020
OSP H2 C2 single 1.083 0.020
OSP C5 C6 double 1.390 0.020
OSP H5 C5 single 1.083 0.020
OSP C6 C1 single 1.390 0.020
OSP H6 C6 single 1.083 0.020
OSP C1 S1 single 1.595 0.020
OSP N1 S1 single 1.600 0.020
OSP O1 S1 double 1.436 0.020
OSP S1 O2 double 1.436 0.020
OSP HN11 N1 single 1.010 0.020
OSP HN12 N1 single 1.010 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
OSP O2 S1 O1 109.500 3.000
OSP O2 S1 N1 109.500 3.000
OSP O2 S1 C1 109.500 3.000
OSP O1 S1 N1 109.500 3.000
OSP O1 S1 C1 109.500 3.000
OSP N1 S1 C1 109.500 3.000
OSP S1 N1 HN12 120.000 3.000
OSP S1 N1 HN11 120.000 3.000
OSP HN12 N1 HN11 120.000 3.000
OSP S1 C1 C2 120.000 3.000
OSP S1 C1 C6 120.000 3.000
OSP C2 C1 C6 120.000 3.000
OSP C1 C2 H2 120.000 3.000
OSP C1 C2 C3 120.000 3.000
OSP H2 C2 C3 120.000 3.000
OSP C2 C3 H3 120.000 3.000
OSP C2 C3 C4 120.000 3.000
OSP H3 C3 C4 120.000 3.000
OSP C1 C6 H6 120.000 3.000
OSP C1 C6 C5 120.000 3.000
OSP H6 C6 C5 120.000 3.000
OSP C6 C5 H5 120.000 3.000
OSP C6 C5 C4 120.000 3.000
OSP H5 C5 C4 120.000 3.000
OSP C5 C4 N2 120.000 3.000
OSP C5 C4 C3 120.000 3.000
OSP N2 C4 C3 120.000 3.000
OSP C4 N2 S2 120.000 3.000
OSP C4 N2 C10 120.000 3.000
OSP S2 N2 C10 120.000 3.000
OSP N2 S2 O4 109.500 3.000
OSP N2 S2 O3 109.500 3.000
OSP N2 S2 C7 109.500 3.000
OSP O4 S2 O3 109.500 3.000
OSP O4 S2 C7 109.500 3.000
OSP O3 S2 C7 109.500 3.000
OSP N2 C10 H101 109.470 3.000
OSP N2 C10 H102 109.470 3.000
OSP N2 C10 C9 105.000 3.000
OSP H101 C10 H102 107.900 3.000
OSP H101 C10 C9 109.470 3.000
OSP H102 C10 C9 109.470 3.000
OSP C10 C9 H91 109.470 3.000
OSP C10 C9 H92 109.470 3.000
OSP C10 C9 C8 111.000 3.000
OSP H91 C9 H92 107.900 3.000
OSP H91 C9 C8 109.470 3.000
OSP H92 C9 C8 109.470 3.000
OSP C9 C8 H81 109.470 3.000
OSP C9 C8 H82 109.470 3.000
OSP C9 C8 C7 111.000 3.000
OSP H81 C8 H82 107.900 3.000
OSP H81 C8 C7 109.470 3.000
OSP H82 C8 C7 109.470 3.000
OSP C8 C7 H72 109.470 3.000
OSP C8 C7 H71 109.470 3.000
OSP C8 C7 S2 109.500 3.000
OSP H72 C7 H71 107.900 3.000
OSP H72 C7 S2 109.500 3.000
OSP H71 C7 S2 109.500 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
OSP var_1 O2 S1 N1 HN11 113.593 20.000 1
OSP var_2 O2 S1 C1 C6 156.725 20.000 1
OSP CONST_1 S1 C1 C2 C3 180.000 0.000 0
OSP CONST_2 C1 C2 C3 C4 0.000 0.000 0
OSP CONST_3 S1 C1 C6 C5 180.000 0.000 0
OSP CONST_4 C1 C6 C5 C4 0.000 0.000 0
OSP CONST_5 C6 C5 C4 N2 180.000 0.000 0
OSP CONST_6 C5 C4 C3 C2 0.000 0.000 0
OSP var_3 C5 C4 N2 C10 154.756 20.000 1
OSP var_4 C4 N2 S2 O3 120.000 20.000 1
OSP var_5 N2 S2 C7 C8 -60.000 20.000 1
OSP var_6 C4 N2 C10 C9 120.000 20.000 1
OSP var_7 N2 C10 C9 C8 60.000 20.000 3
OSP var_8 C10 C9 C8 C7 -60.000 20.000 3
OSP var_9 C9 C8 C7 S2 60.000 20.000 3
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
OSP chir_01 S2 O3 O4 C7 negativ
OSP chir_02 S1 C1 O1 O2 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
OSP plan-1 N2 0.020
OSP plan-1 S2 0.020
OSP plan-1 C10 0.020
OSP plan-1 C4 0.020
OSP plan-2 C4 0.020
OSP plan-2 N2 0.020
OSP plan-2 C3 0.020
OSP plan-2 C5 0.020
OSP plan-2 C2 0.020
OSP plan-2 C6 0.020
OSP plan-2 C1 0.020
OSP plan-2 H3 0.020
OSP plan-2 H2 0.020
OSP plan-2 H5 0.020
OSP plan-2 H6 0.020
OSP plan-2 S1 0.020
OSP plan-3 N1 0.020
OSP plan-3 S1 0.020
OSP plan-3 HN11 0.020
OSP plan-3 HN12 0.020
# ------------------------------------------------------
|
