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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
AZM AZM '5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULF' non-polymer 19 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AZM
#
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
AZM O3 O O 0.000 0.000 0.000 0.000
AZM C3 C C 0.000 -0.414 0.001 1.140
AZM C4 C CH3 0.000 0.556 0.001 2.293
AZM H43 H H 0.000 0.403 0.866 2.885
AZM H42 H H 0.000 0.402 -0.863 2.886
AZM H41 H H 0.000 1.548 0.000 1.921
AZM N4 N NH1 0.000 -1.740 0.001 1.375
AZM HN4 H H 0.000 -2.085 0.001 2.325
AZM C2 C CR5 0.000 -2.636 0.000 0.310
AZM N2 N NRD5 0.000 -2.397 0.005 -0.990
AZM N3 N NRD5 0.000 -3.331 0.000 -1.838
AZM S2 S S2 0.000 -4.375 0.000 0.324
AZM C1 C CR5 0.000 -4.591 0.000 -1.451
AZM S1 S ST 0.000 -6.069 0.000 -2.410
AZM O1 O OS 0.000 -6.678 -1.263 -2.179
AZM O2 O OS 0.000 -6.680 1.261 -2.180
AZM N1 N NH2 0.000 -5.625 0.000 -4.005
AZM HN12 H H 0.000 -4.642 0.001 -4.273
AZM HN11 H H 0.000 -6.327 -0.002 -4.743
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
AZM O3 n/a C3 START
AZM C3 O3 N4 .
AZM C4 C3 H41 .
AZM H43 C4 . .
AZM H42 C4 . .
AZM H41 C4 . .
AZM N4 C3 C2 .
AZM HN4 N4 . .
AZM C2 N4 S2 .
AZM N2 C2 N3 .
AZM N3 N2 . .
AZM S2 C2 C1 .
AZM C1 S2 S1 .
AZM S1 C1 N1 .
AZM O1 S1 . .
AZM O2 S1 . .
AZM N1 S1 HN11 .
AZM HN12 N1 . .
AZM HN11 N1 . END
AZM C1 N3 . 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
AZM C1 N3 double 1.350 0.020
AZM S1 C1 single 1.645 0.020
AZM C1 S2 single 1.745 0.020
AZM N2 C2 double 1.350 0.020
AZM C2 N4 single 1.350 0.020
AZM S2 C2 single 1.745 0.020
AZM C4 C3 single 1.500 0.020
AZM N4 C3 single 1.330 0.020
AZM C3 O3 double 1.220 0.020
AZM H41 C4 single 1.059 0.020
AZM H42 C4 single 1.059 0.020
AZM H43 C4 single 1.059 0.020
AZM N1 S1 single 1.600 0.020
AZM HN11 N1 single 1.010 0.020
AZM HN12 N1 single 1.010 0.020
AZM N3 N2 single 1.404 0.020
AZM HN4 N4 single 1.010 0.020
AZM O1 S1 double 1.436 0.020
AZM O2 S1 double 1.436 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
AZM O3 C3 C4 123.000 3.000
AZM O3 C3 N4 123.000 3.000
AZM C4 C3 N4 116.500 3.000
AZM C3 C4 H43 109.470 3.000
AZM C3 C4 H42 109.470 3.000
AZM C3 C4 H41 109.470 3.000
AZM H43 C4 H42 109.470 3.000
AZM H43 C4 H41 109.470 3.000
AZM H42 C4 H41 109.470 3.000
AZM C3 N4 HN4 120.000 3.000
AZM C3 N4 C2 120.000 3.000
AZM HN4 N4 C2 120.000 3.000
AZM N4 C2 N2 108.000 3.000
AZM N4 C2 S2 108.000 3.000
AZM N2 C2 S2 108.000 3.000
AZM C2 N2 N3 108.000 3.000
AZM N2 N3 C1 108.000 3.000
AZM C2 S2 C1 96.509 3.000
AZM S2 C1 S1 108.000 3.000
AZM S2 C1 N3 108.000 3.000
AZM S1 C1 N3 108.000 3.000
AZM C1 S1 O1 109.500 3.000
AZM C1 S1 O2 109.500 3.000
AZM C1 S1 N1 109.500 3.000
AZM O1 S1 O2 109.500 3.000
AZM O1 S1 N1 109.500 3.000
AZM O2 S1 N1 109.500 3.000
AZM S1 N1 HN12 120.000 3.000
AZM S1 N1 HN11 120.000 3.000
AZM HN12 N1 HN11 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
AZM var_1 O3 C3 C4 H41 -0.001 20.000 1
AZM CONST_1 O3 C3 N4 C2 0.000 0.000 0
AZM var_2 C3 N4 C2 S2 180.000 20.000 1
AZM CONST_2 N4 C2 N2 N3 180.000 0.000 0
AZM CONST_3 C2 N2 N3 C1 0.000 0.000 0
AZM CONST_4 N4 C2 S2 C1 180.000 0.000 0
AZM CONST_5 C2 S2 C1 S1 180.000 0.000 0
AZM CONST_6 S2 C1 N3 N2 0.000 0.000 0
AZM var_3 S2 C1 S1 N1 180.000 20.000 1
AZM var_4 C1 S1 N1 HN11 179.932 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
AZM chir_01 S1 C1 N1 O1 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
AZM plan-1 C1 0.020
AZM plan-1 N3 0.020
AZM plan-1 S1 0.020
AZM plan-1 S2 0.020
AZM plan-1 C2 0.020
AZM plan-1 N2 0.020
AZM plan-1 N4 0.020
AZM plan-1 HN4 0.020
AZM plan-2 C3 0.020
AZM plan-2 C4 0.020
AZM plan-2 N4 0.020
AZM plan-2 O3 0.020
AZM plan-2 HN4 0.020
AZM plan-3 N1 0.020
AZM plan-3 S1 0.020
AZM plan-3 HN11 0.020
AZM plan-3 HN12 0.020
AZM plan-4 N4 0.020
AZM plan-4 C2 0.020
AZM plan-4 C3 0.020
AZM plan-4 HN4 0.020
# ------------------------------------------------------
|
