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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
2BS 2BS 'ethyl 2-amino-1,3-benzothiazole-6-ca' non-polymer 25 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2BS
#
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
2BS O01 O O -0.500 0.000 0.000 0.000
2BS C1 C C 0.000 -1.056 0.670 0.004
2BS O2 O O2 -0.500 -1.005 1.920 0.005
2BS C2 C CH2 0.000 0.319 2.622 0.008
2BS H2 H H 0.000 0.866 2.305 -0.882
2BS H2A H H 0.000 0.862 2.304 0.900
2BS C3 C CH3 0.000 0.182 4.146 0.009
2BS H3B H H 0.000 -0.350 4.456 0.873
2BS H3A H H 0.000 1.144 4.591 0.012
2BS H3 H H 0.000 -0.345 4.457 -0.857
2BS C4 C CR6 0.000 -2.362 -0.012 0.000
2BS C10 C CR16 0.000 -3.549 0.735 0.000
2BS H10 H H 0.000 -3.502 1.817 0.002
2BS C9 C CR16 0.000 -4.754 0.114 -0.004
2BS H9 H H 0.000 -5.661 0.707 -0.006
2BS C8 C CR56 0.000 -4.843 -1.297 -0.005
2BS C6 C CR56 0.000 -3.656 -2.042 -0.004
2BS C5 C CR16 0.000 -2.425 -1.405 -0.001
2BS H5 H H 0.000 -1.512 -1.988 0.000
2BS N2 N NRD5 0.000 -5.944 -2.069 -0.007
2BS C7 C CR5 0.000 -5.785 -3.350 -0.009
2BS S1 S S2 0.000 -4.075 -3.755 -0.006
2BS N02 N NH2 0.000 -6.812 -4.269 -0.013
2BS HN0A H H 0.000 -7.778 -3.959 -0.014
2BS HN02 H H 0.000 -6.611 -5.263 -0.014
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
2BS O01 n/a C1 START
2BS C1 O01 C4 .
2BS O2 C1 C2 .
2BS C2 O2 C3 .
2BS H2 C2 . .
2BS H2A C2 . .
2BS C3 C2 H3 .
2BS H3B C3 . .
2BS H3A C3 . .
2BS H3 C3 . .
2BS C4 C1 C10 .
2BS C10 C4 C9 .
2BS H10 C10 . .
2BS C9 C10 C8 .
2BS H9 C9 . .
2BS C8 C9 N2 .
2BS C6 C8 C5 .
2BS C5 C6 H5 .
2BS H5 C5 . .
2BS N2 C8 C7 .
2BS C7 N2 N02 .
2BS S1 C7 . .
2BS N02 C7 HN02 .
2BS HN0A N02 . .
2BS HN02 N02 . END
2BS S1 C6 . ADD
2BS C4 C5 . 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
2BS O2 C1 deloc 1.454 0.020
2BS C4 C1 single 1.500 0.020
2BS C1 O01 deloc 1.220 0.020
2BS S1 C6 single 1.695 0.020
2BS S1 C7 single 1.745 0.020
2BS C2 O2 single 1.426 0.020
2BS C3 C2 single 1.513 0.020
2BS C7 N2 double 1.350 0.020
2BS N2 C8 single 1.350 0.020
2BS C4 C5 double 1.390 0.020
2BS C10 C4 single 1.390 0.020
2BS C5 C6 single 1.390 0.020
2BS C6 C8 double 1.490 0.020
2BS N02 C7 single 1.355 0.020
2BS C8 C9 single 1.390 0.020
2BS C9 C10 double 1.390 0.020
2BS H2 C2 single 1.092 0.020
2BS H2A C2 single 1.092 0.020
2BS H3 C3 single 1.059 0.020
2BS H3A C3 single 1.059 0.020
2BS H3B C3 single 1.059 0.020
2BS H5 C5 single 1.083 0.020
2BS H9 C9 single 1.083 0.020
2BS HN02 N02 single 1.010 0.020
2BS HN0A N02 single 1.010 0.020
2BS H10 C10 single 1.083 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
2BS O01 C1 O2 119.000 3.000
2BS O01 C1 C4 120.500 3.000
2BS O2 C1 C4 120.000 3.000
2BS C1 O2 C2 120.000 3.000
2BS O2 C2 H2 109.470 3.000
2BS O2 C2 H2A 109.470 3.000
2BS O2 C2 C3 109.470 3.000
2BS H2 C2 H2A 107.900 3.000
2BS H2 C2 C3 109.470 3.000
2BS H2A C2 C3 109.470 3.000
2BS C2 C3 H3B 109.470 3.000
2BS C2 C3 H3A 109.470 3.000
2BS C2 C3 H3 109.470 3.000
2BS H3B C3 H3A 109.470 3.000
2BS H3B C3 H3 109.470 3.000
2BS H3A C3 H3 109.470 3.000
2BS C1 C4 C10 120.000 3.000
2BS C1 C4 C5 120.000 3.000
2BS C10 C4 C5 120.000 3.000
2BS C4 C10 H10 120.000 3.000
2BS C4 C10 C9 120.000 3.000
2BS H10 C10 C9 120.000 3.000
2BS C10 C9 H9 120.000 3.000
2BS C10 C9 C8 120.000 3.000
2BS H9 C9 C8 120.000 3.000
2BS C9 C8 C6 120.000 3.000
2BS C9 C8 N2 132.000 3.000
2BS C6 C8 N2 108.000 3.000
2BS C8 C6 C5 120.000 3.000
2BS C8 C6 S1 120.000 3.000
2BS C5 C6 S1 120.000 3.000
2BS C6 C5 H5 120.000 3.000
2BS C6 C5 C4 120.000 3.000
2BS H5 C5 C4 120.000 3.000
2BS C8 N2 C7 108.000 3.000
2BS N2 C7 S1 108.000 3.000
2BS N2 C7 N02 108.000 3.000
2BS S1 C7 N02 108.000 3.000
2BS C7 S1 C6 90.429 3.000
2BS C7 N02 HN0A 120.000 3.000
2BS C7 N02 HN02 120.000 3.000
2BS HN0A N02 HN02 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
2BS var_1 O01 C1 O2 C2 -0.305 20.000 1
2BS var_2 C1 O2 C2 C3 -179.987 20.000 1
2BS var_3 O2 C2 C3 H3 -60.026 20.000 3
2BS var_4 O01 C1 C4 C10 -179.783 20.000 1
2BS CONST_1 C1 C4 C5 C6 180.000 0.000 0
2BS CONST_2 C1 C4 C10 C9 180.000 0.000 0
2BS CONST_3 C4 C10 C9 C8 0.000 0.000 0
2BS CONST_4 C10 C9 C8 N2 180.000 0.000 0
2BS CONST_5 C9 C8 C6 C5 0.000 0.000 0
2BS CONST_6 C8 C6 C5 C4 0.000 0.000 0
2BS CONST_7 C9 C8 N2 C7 180.000 0.000 0
2BS CONST_8 C8 N2 C7 N02 180.000 0.000 0
2BS CONST_9 N2 C7 S1 C6 0.000 0.000 0
2BS CONST_10 C7 S1 C6 C8 0.000 0.000 0
2BS CONST_11 N2 C7 N02 HN02 179.995 0.000 0
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
2BS plan-1 C1 0.020
2BS plan-1 O2 0.020
2BS plan-1 C4 0.020
2BS plan-1 O01 0.020
2BS plan-2 N2 0.020
2BS plan-2 C7 0.020
2BS plan-2 C8 0.020
2BS plan-2 S1 0.020
2BS plan-2 N02 0.020
2BS plan-2 C6 0.020
2BS plan-2 C9 0.020
2BS plan-2 C10 0.020
2BS plan-2 H9 0.020
2BS plan-2 C4 0.020
2BS plan-2 H10 0.020
2BS plan-2 C5 0.020
2BS plan-2 C1 0.020
2BS plan-2 H5 0.020
2BS plan-2 HN0A 0.020
2BS plan-2 HN02 0.020
2BS plan-3 N02 0.020
2BS plan-3 C7 0.020
2BS plan-3 HN02 0.020
2BS plan-3 HN0A 0.020
# ------------------------------------------------------
|
