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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
327 327 '(3S,5E)-3-propyl-3,4-dihydrothieno[2' non-polymer 28 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_327
#
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
327 N2 N N 0.000 0.000 0.000 0.000
327 HN2 H H 0.000 0.100 0.578 0.763
327 C2 C C 0.000 -1.178 -0.224 -0.524
327 N1 N NH1 0.000 -1.351 -1.056 -1.630
327 HN1 H H 0.000 -1.036 -0.758 -2.542
327 C1 C CH1 0.000 -1.989 -2.354 -1.466
327 H1 H H 0.000 -1.975 -2.880 -2.431
327 C8 C CH2 0.000 -1.189 -3.170 -0.448
327 H8 H H 0.000 -1.676 -4.135 -0.293
327 H8A H H 0.000 -1.146 -2.628 0.499
327 C9 C CH2 0.000 0.230 -3.393 -0.975
327 H9 H H 0.000 0.716 -2.427 -1.130
327 H9A H H 0.000 0.185 -3.933 -1.923
327 C10 C CH3 0.000 1.029 -4.209 0.042
327 H10B H H 0.000 1.074 -3.687 0.964
327 H10A H H 0.000 0.560 -5.148 0.194
327 H10 H H 0.000 2.014 -4.365 -0.320
327 C4 C CR5 0.000 -2.409 0.388 0.016
327 S1 S S2 0.000 -2.756 2.091 0.222
327 C5 C CR15 0.000 -4.287 1.747 0.893
327 H5 H H 0.000 -4.989 2.497 1.235
327 C6 C CR15 0.000 -4.506 0.431 0.940
327 H6 H H 0.000 -5.421 0.013 1.340
327 C3 C CR5 0.000 -3.488 -0.362 0.445
327 O1 O O2 0.000 -3.508 -1.733 0.341
327 C7 C CH2 0.000 -3.426 -2.248 -0.987
327 H7A H H 0.000 -3.982 -1.579 -1.647
327 H7 H H 0.000 -3.889 -3.236 -0.999
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
327 N2 n/a C2 START
327 HN2 N2 . .
327 C2 N2 C4 .
327 N1 C2 C1 .
327 HN1 N1 . .
327 C1 N1 C8 .
327 H1 C1 . .
327 C8 C1 C9 .
327 H8 C8 . .
327 H8A C8 . .
327 C9 C8 C10 .
327 H9 C9 . .
327 H9A C9 . .
327 C10 C9 H10 .
327 H10B C10 . .
327 H10A C10 . .
327 H10 C10 . .
327 C4 C2 S1 .
327 S1 C4 C5 .
327 C5 S1 C6 .
327 H5 C5 . .
327 C6 C5 C3 .
327 H6 C6 . .
327 C3 C6 O1 .
327 O1 C3 C7 .
327 C7 O1 H7 .
327 H7A C7 . .
327 H7 C7 . END
327 C1 C7 . ADD
327 C3 C4 . 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
327 C1 C7 single 1.524 0.020
327 C8 C1 single 1.524 0.020
327 C1 N1 single 1.450 0.020
327 N1 C2 single 1.330 0.020
327 C2 N2 double 1.260 0.020
327 C4 C2 single 1.490 0.020
327 C3 C4 double 1.490 0.020
327 C3 C6 single 1.387 0.020
327 O1 C3 single 1.370 0.020
327 C7 O1 single 1.426 0.020
327 C9 C8 single 1.524 0.020
327 C10 C9 single 1.513 0.020
327 S1 C4 single 1.745 0.020
327 C5 S1 single 1.745 0.020
327 C6 C5 double 1.380 0.020
327 H1 C1 single 1.099 0.020
327 H7 C7 single 1.092 0.020
327 H7A C7 single 1.092 0.020
327 H8 C8 single 1.092 0.020
327 H8A C8 single 1.092 0.020
327 H9 C9 single 1.092 0.020
327 H9A C9 single 1.092 0.020
327 H10 C10 single 1.059 0.020
327 H10A C10 single 1.059 0.020
327 H10B C10 single 1.059 0.020
327 HN1 N1 single 1.010 0.020
327 HN2 N2 single 0.954 0.020
327 H5 C5 single 1.083 0.020
327 H6 C6 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
327 HN2 N2 C2 120.000 3.000
327 N2 C2 N1 120.000 3.000
327 N2 C2 C4 120.000 3.000
327 N1 C2 C4 120.000 3.000
327 C2 N1 HN1 120.000 3.000
327 C2 N1 C1 121.500 3.000
327 HN1 N1 C1 118.500 3.000
327 N1 C1 H1 108.550 3.000
327 N1 C1 C8 110.000 3.000
327 N1 C1 C7 110.000 3.000
327 H1 C1 C8 108.340 3.000
327 H1 C1 C7 108.340 3.000
327 C8 C1 C7 109.470 3.000
327 C1 C8 H8 109.470 3.000
327 C1 C8 H8A 109.470 3.000
327 C1 C8 C9 111.000 3.000
327 H8 C8 H8A 107.900 3.000
327 H8 C8 C9 109.470 3.000
327 H8A C8 C9 109.470 3.000
327 C8 C9 H9 109.470 3.000
327 C8 C9 H9A 109.470 3.000
327 C8 C9 C10 111.000 3.000
327 H9 C9 H9A 107.900 3.000
327 H9 C9 C10 109.470 3.000
327 H9A C9 C10 109.470 3.000
327 C9 C10 H10B 109.470 3.000
327 C9 C10 H10A 109.470 3.000
327 C9 C10 H10 109.470 3.000
327 H10B C10 H10A 109.470 3.000
327 H10B C10 H10 109.470 3.000
327 H10A C10 H10 109.470 3.000
327 C2 C4 S1 108.000 3.000
327 C2 C4 C3 117.000 3.000
327 S1 C4 C3 108.000 3.000
327 C4 S1 C5 91.586 3.000
327 S1 C5 H5 108.000 3.000
327 S1 C5 C6 108.000 3.000
327 H5 C5 C6 126.000 3.000
327 C5 C6 H6 126.000 3.000
327 C5 C6 C3 108.000 3.000
327 H6 C6 C3 126.000 3.000
327 C6 C3 O1 108.000 3.000
327 C6 C3 C4 108.000 3.000
327 O1 C3 C4 108.000 3.000
327 C3 O1 C7 120.000 3.000
327 O1 C7 H7A 109.470 3.000
327 O1 C7 H7 109.470 3.000
327 O1 C7 C1 109.470 3.000
327 H7A C7 H7 107.900 3.000
327 H7A C7 C1 109.470 3.000
327 H7 C7 C1 109.470 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
327 CONST_1 HN2 N2 C2 C4 0.000 0.000 0
327 CONST_2 N2 C2 N1 C1 180.000 0.000 0
327 var_1 C2 N1 C1 C8 -58.091 20.000 3
327 var_2 N1 C1 C7 O1 -66.844 20.000 3
327 var_3 N1 C1 C8 C9 -61.740 20.000 3
327 var_4 C1 C8 C9 C10 -179.958 20.000 3
327 var_5 C8 C9 C10 H10 -179.987 20.000 3
327 var_6 N2 C2 C4 S1 57.345 20.000 1
327 CONST_3 C2 C4 S1 C5 180.000 0.000 0
327 CONST_4 C4 S1 C5 C6 0.000 0.000 0
327 CONST_5 S1 C5 C6 C3 0.000 0.000 0
327 CONST_6 C5 C6 C3 O1 180.000 0.000 0
327 CONST_7 C6 C3 C4 C2 180.000 0.000 0
327 var_7 C6 C3 O1 C7 116.886 20.000 1
327 var_8 C3 O1 C7 C1 84.478 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
327 chir_01 C1 C7 C8 N1 positiv
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
327 plan-1 C2 0.020
327 plan-1 N1 0.020
327 plan-1 N2 0.020
327 plan-1 C4 0.020
327 plan-1 HN2 0.020
327 plan-1 HN1 0.020
327 plan-2 C3 0.020
327 plan-2 C4 0.020
327 plan-2 C6 0.020
327 plan-2 O1 0.020
327 plan-2 S1 0.020
327 plan-2 C5 0.020
327 plan-2 C2 0.020
327 plan-2 H5 0.020
327 plan-2 H6 0.020
327 plan-3 N1 0.020
327 plan-3 C1 0.020
327 plan-3 C2 0.020
327 plan-3 HN1 0.020
# ------------------------------------------------------
|
