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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
329 329 '(2S)-2-methyl-2,3-dihydrothieno[2,3-' non-polymer 22 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_329
#
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
329 N2 N NH2 0.000 0.000 0.000 0.000
329 HN2 H H 0.000 0.556 -0.849 0.095
329 HN2A H H 0.000 0.480 0.898 0.051
329 C5 C C 0.000 -1.366 -0.065 -0.193
329 N1 N N 0.000 -1.991 -1.224 -0.261
329 C8 C CH2 0.000 -3.395 -1.253 -0.660
329 H8 H H 0.000 -3.621 -2.272 -0.981
329 H8A H H 0.000 -3.507 -0.573 -1.507
329 C3 C CH1 0.000 -4.356 -0.843 0.457
329 H3 H H 0.000 -4.441 -1.665 1.181
329 C4 C CH3 0.000 -5.734 -0.556 -0.144
329 H4B H H 0.000 -6.091 -1.420 -0.641
329 H4A H H 0.000 -6.409 -0.290 0.628
329 H4 H H 0.000 -5.659 0.243 -0.836
329 O1 O O2 0.000 -3.882 0.323 1.123
329 C6 C CR5 0.000 -2.175 1.155 -0.331
329 C2 C CR5 0.000 -3.367 1.316 0.336
329 S1 S S2 0.000 -1.835 2.579 -1.291
329 C7 C CR15 0.000 -3.267 3.338 -0.755
329 H7 H H 0.000 -3.585 4.328 -1.055
329 C1 C CR15 0.000 -3.943 2.549 0.085
329 H1 H H 0.000 -4.878 2.854 0.538
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
329 N2 n/a C5 START
329 HN2 N2 . .
329 HN2A N2 . .
329 C5 N2 C6 .
329 N1 C5 C8 .
329 C8 N1 C3 .
329 H8 C8 . .
329 H8A C8 . .
329 C3 C8 O1 .
329 H3 C3 . .
329 C4 C3 H4 .
329 H4B C4 . .
329 H4A C4 . .
329 H4 C4 . .
329 O1 C3 . .
329 C6 C5 S1 .
329 C2 C6 . .
329 S1 C6 C7 .
329 C7 S1 C1 .
329 H7 C7 . .
329 C1 C7 H1 .
329 H1 C1 . END
329 C1 C2 . ADD
329 C2 O1 . 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
329 C1 C2 single 1.387 0.020
329 C1 C7 double 1.380 0.020
329 C2 O1 single 1.370 0.020
329 C2 C6 double 1.490 0.020
329 O1 C3 single 1.426 0.020
329 C4 C3 single 1.524 0.020
329 C3 C8 single 1.524 0.020
329 N1 C5 double 1.260 0.020
329 C8 N1 single 1.455 0.020
329 C5 N2 single 1.332 0.020
329 C6 C5 single 1.490 0.020
329 S1 C6 single 1.745 0.020
329 C7 S1 single 1.745 0.020
329 H1 C1 single 1.083 0.020
329 H3 C3 single 1.099 0.020
329 H4 C4 single 1.059 0.020
329 H4A C4 single 1.059 0.020
329 H4B C4 single 1.059 0.020
329 HN2 N2 single 1.010 0.020
329 HN2A N2 single 1.010 0.020
329 H7 C7 single 1.083 0.020
329 H8 C8 single 1.092 0.020
329 H8A C8 single 1.092 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
329 HN2 N2 HN2A 120.000 3.000
329 HN2 N2 C5 120.000 3.000
329 HN2A N2 C5 120.000 3.000
329 N2 C5 N1 120.000 3.000
329 N2 C5 C6 120.000 3.000
329 N1 C5 C6 120.000 3.000
329 C5 N1 C8 127.000 3.000
329 N1 C8 H8 109.470 3.000
329 N1 C8 H8A 109.470 3.000
329 N1 C8 C3 105.000 3.000
329 H8 C8 H8A 107.900 3.000
329 H8 C8 C3 109.470 3.000
329 H8A C8 C3 109.470 3.000
329 C8 C3 H3 108.340 3.000
329 C8 C3 C4 111.000 3.000
329 C8 C3 O1 109.470 3.000
329 H3 C3 C4 108.340 3.000
329 H3 C3 O1 109.470 3.000
329 C4 C3 O1 109.470 3.000
329 C3 C4 H4B 109.470 3.000
329 C3 C4 H4A 109.470 3.000
329 C3 C4 H4 109.470 3.000
329 H4B C4 H4A 109.470 3.000
329 H4B C4 H4 109.470 3.000
329 H4A C4 H4 109.470 3.000
329 C3 O1 C2 120.000 3.000
329 C5 C6 C2 117.000 3.000
329 C5 C6 S1 108.000 3.000
329 C2 C6 S1 108.000 3.000
329 C6 C2 C1 108.000 3.000
329 C6 C2 O1 108.000 3.000
329 C1 C2 O1 108.000 3.000
329 C6 S1 C7 91.509 3.000
329 S1 C7 H7 108.000 3.000
329 S1 C7 C1 108.000 3.000
329 H7 C7 C1 126.000 3.000
329 C7 C1 H1 126.000 3.000
329 C7 C1 C2 108.000 3.000
329 H1 C1 C2 126.000 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
329 CONST_1 HN2A N2 C5 C6 0.000 0.000 0
329 CONST_2 N2 C5 N1 C8 180.000 0.000 0
329 var_1 C5 N1 C8 C3 -77.730 20.000 1
329 var_2 N1 C8 C3 O1 45.186 20.000 3
329 var_3 C8 C3 C4 H4 -61.110 20.000 3
329 var_4 C8 C3 O1 C2 42.012 20.000 1
329 var_5 N2 C5 C6 S1 44.932 20.000 1
329 CONST_3 C5 C6 C2 C1 180.000 0.000 0
329 var_6 C6 C2 O1 C3 -69.349 20.000 1
329 CONST_4 C5 C6 S1 C7 180.000 0.000 0
329 CONST_5 C6 S1 C7 C1 0.000 0.000 0
329 CONST_6 S1 C7 C1 C2 0.000 0.000 0
329 CONST_7 C7 C1 C2 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
329 chir_01 C3 O1 C4 C8 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
329 plan-1 C1 0.020
329 plan-1 C2 0.020
329 plan-1 C7 0.020
329 plan-1 H1 0.020
329 plan-1 C6 0.020
329 plan-1 S1 0.020
329 plan-1 O1 0.020
329 plan-1 C5 0.020
329 plan-1 H7 0.020
329 plan-2 N1 0.020
329 plan-2 C5 0.020
329 plan-2 C8 0.020
329 plan-2 N2 0.020
329 plan-2 C6 0.020
329 plan-2 HN2 0.020
329 plan-2 HN2A 0.020
329 plan-3 N2 0.020
329 plan-3 C5 0.020
329 plan-3 HN2 0.020
329 plan-3 HN2A 0.020
# ------------------------------------------------------
|
