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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
AL6 AL6 '2-(3-METHOXYPHENYL)-2H-THIENO-[3,2-E' non-polymer 35 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AL6
#
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
AL6 O4B O OS 0.000 0.000 0.000 0.000
AL6 S7 S ST 0.000 -1.333 -0.283 -0.402
AL6 O3B O OS 0.000 -1.881 -1.572 -0.633
AL6 C6 C CR56 0.000 -2.377 0.498 0.762
AL6 C5 C CR56 0.000 -2.856 1.784 0.603
AL6 C4 C CR15 0.000 -3.664 2.253 1.645
AL6 H4 H H 0.000 -4.069 3.256 1.606
AL6 C10 C CR16 0.000 -2.461 2.534 -0.623
AL6 H10 H H 0.000 -2.657 3.599 -0.664
AL6 S2 S S2 0.000 -3.049 -0.042 2.291
AL6 C3 C CR5 0.000 -3.940 1.453 2.702
AL6 S1 S ST 0.000 -4.925 1.800 4.121
AL6 O2A O OS 0.000 -4.955 3.215 4.235
AL6 N21 N NH2 0.000 -6.477 1.343 3.768
AL6 HNL2 H H 0.000 -6.711 0.945 2.860
AL6 HNL1 H H 0.000 -7.223 1.454 4.453
AL6 O1A O OS 0.000 -4.479 0.903 5.128
AL6 N8 N NR6 0.000 -1.601 0.603 -1.799
AL6 C9 C CR16 0.000 -1.882 1.957 -1.662
AL6 H9 H H 0.000 -1.601 2.602 -2.486
AL6 C11 C CR6 0.000 -1.549 0.000 -3.058
AL6 C16 C CR16 0.000 -2.328 0.490 -4.096
AL6 H16 H H 0.000 -2.975 1.343 -3.933
AL6 C15 C CR6 0.000 -2.277 -0.115 -5.343
AL6 O5 O O2 0.000 -3.043 0.360 -6.360
AL6 C17 C CH3 0.000 -2.769 -0.457 -7.499
AL6 H173 H H 0.000 -1.740 -0.391 -7.741
AL6 H172 H H 0.000 -3.016 -1.463 -7.280
AL6 H171 H H 0.000 -3.347 -0.123 -8.321
AL6 C14 C CR16 0.000 -1.441 -1.201 -5.552
AL6 H14 H H 0.000 -1.399 -1.672 -6.527
AL6 C13 C CR16 0.000 -0.661 -1.684 -4.519
AL6 H13 H H 0.000 -0.009 -2.533 -4.685
AL6 C12 C CR16 0.000 -0.711 -1.088 -3.275
AL6 H12 H H 0.000 -0.098 -1.467 -2.467
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
AL6 O4B n/a S7 START
AL6 S7 O4B N8 .
AL6 O3B S7 . .
AL6 C6 S7 S2 .
AL6 C5 C6 C10 .
AL6 C4 C5 H4 .
AL6 H4 C4 . .
AL6 C10 C5 H10 .
AL6 H10 C10 . .
AL6 S2 C6 C3 .
AL6 C3 S2 S1 .
AL6 S1 C3 O1A .
AL6 O2A S1 . .
AL6 N21 S1 HNL1 .
AL6 HNL2 N21 . .
AL6 HNL1 N21 . .
AL6 O1A S1 . .
AL6 N8 S7 C11 .
AL6 C9 N8 H9 .
AL6 H9 C9 . .
AL6 C11 N8 C16 .
AL6 C16 C11 C15 .
AL6 H16 C16 . .
AL6 C15 C16 C14 .
AL6 O5 C15 C17 .
AL6 C17 O5 H171 .
AL6 H173 C17 . .
AL6 H172 C17 . .
AL6 H171 C17 . .
AL6 C14 C15 C13 .
AL6 H14 C14 . .
AL6 C13 C14 C12 .
AL6 H13 C13 . .
AL6 C12 C13 H12 .
AL6 H12 C12 . END
AL6 C3 C4 . ADD
AL6 C9 C10 . ADD
AL6 C11 C12 . 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
AL6 S1 C3 single 1.645 0.020
AL6 C3 C4 double 1.387 0.020
AL6 C3 S2 single 1.745 0.020
AL6 O5 C15 single 1.370 0.020
AL6 C17 O5 single 1.426 0.020
AL6 C9 C10 double 1.390 0.020
AL6 C9 N8 single 1.337 0.020
AL6 H9 C9 single 1.083 0.020
AL6 C10 C5 single 1.390 0.020
AL6 H10 C10 single 1.083 0.020
AL6 C11 C12 double 1.390 0.020
AL6 C16 C11 single 1.390 0.020
AL6 C11 N8 single 1.410 0.020
AL6 C12 C13 single 1.390 0.020
AL6 H12 C12 single 1.083 0.020
AL6 C13 C14 double 1.390 0.020
AL6 H13 C13 single 1.083 0.020
AL6 C14 C15 single 1.390 0.020
AL6 H14 C14 single 1.083 0.020
AL6 C15 C16 double 1.390 0.020
AL6 H16 C16 single 1.083 0.020
AL6 O1A S1 double 1.436 0.020
AL6 O2A S1 double 1.436 0.020
AL6 N21 S1 single 1.600 0.020
AL6 HNL1 N21 single 1.010 0.020
AL6 HNL2 N21 single 1.010 0.020
AL6 C4 C5 single 1.440 0.020
AL6 H4 C4 single 1.083 0.020
AL6 C5 C6 double 1.490 0.020
AL6 S2 C6 single 1.695 0.020
AL6 C6 S7 single 1.595 0.020
AL6 O3B S7 double 1.436 0.020
AL6 S7 O4B double 1.436 0.020
AL6 N8 S7 single 1.600 0.020
AL6 H171 C17 single 1.059 0.020
AL6 H172 C17 single 1.059 0.020
AL6 H173 C17 single 1.059 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
AL6 O4B S7 O3B 109.500 3.000
AL6 O4B S7 C6 109.500 3.000
AL6 O4B S7 N8 109.500 3.000
AL6 O3B S7 C6 109.500 3.000
AL6 O3B S7 N8 109.500 3.000
AL6 C6 S7 N8 109.500 3.000
AL6 S7 C6 C5 120.000 3.000
AL6 S7 C6 S2 120.000 3.000
AL6 C5 C6 S2 120.000 3.000
AL6 C6 C5 C4 120.000 3.000
AL6 C6 C5 C10 120.000 3.000
AL6 C4 C5 C10 126.000 3.000
AL6 C5 C4 H4 108.000 3.000
AL6 C5 C4 C3 108.000 3.000
AL6 H4 C4 C3 126.000 3.000
AL6 C5 C10 H10 120.000 3.000
AL6 C5 C10 C9 120.000 3.000
AL6 H10 C10 C9 120.000 3.000
AL6 C6 S2 C3 97.681 3.000
AL6 S2 C3 S1 108.000 3.000
AL6 S2 C3 C4 108.000 3.000
AL6 S1 C3 C4 108.000 3.000
AL6 C3 S1 N21 109.500 3.000
AL6 C3 S1 O2A 109.500 3.000
AL6 C3 S1 O1A 109.500 3.000
AL6 N21 S1 O2A 109.500 3.000
AL6 N21 S1 O1A 109.500 3.000
AL6 O2A S1 O1A 109.500 3.000
AL6 S1 N21 HNL2 120.000 3.000
AL6 S1 N21 HNL1 120.000 3.000
AL6 HNL2 N21 HNL1 120.000 3.000
AL6 S7 N8 C9 120.000 3.000
AL6 S7 N8 C11 120.000 3.000
AL6 C9 N8 C11 120.000 3.000
AL6 N8 C9 H9 120.000 3.000
AL6 N8 C9 C10 120.000 3.000
AL6 H9 C9 C10 120.000 3.000
AL6 N8 C11 C16 120.000 3.000
AL6 N8 C11 C12 120.000 3.000
AL6 C16 C11 C12 120.000 3.000
AL6 C11 C16 H16 120.000 3.000
AL6 C11 C16 C15 120.000 3.000
AL6 H16 C16 C15 120.000 3.000
AL6 C16 C15 O5 120.000 3.000
AL6 C16 C15 C14 120.000 3.000
AL6 O5 C15 C14 120.000 3.000
AL6 C15 O5 C17 120.000 3.000
AL6 O5 C17 H173 109.470 3.000
AL6 O5 C17 H172 109.470 3.000
AL6 O5 C17 H171 109.470 3.000
AL6 H173 C17 H172 109.470 3.000
AL6 H173 C17 H171 109.470 3.000
AL6 H172 C17 H171 109.470 3.000
AL6 C15 C14 H14 120.000 3.000
AL6 C15 C14 C13 120.000 3.000
AL6 H14 C14 C13 120.000 3.000
AL6 C14 C13 H13 120.000 3.000
AL6 C14 C13 C12 120.000 3.000
AL6 H13 C13 C12 120.000 3.000
AL6 C13 C12 H12 120.000 3.000
AL6 C13 C12 C11 120.000 3.000
AL6 H12 C12 C11 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
AL6 var_1 O4B S7 C6 S2 -90.000 20.000 1
AL6 CONST_1 S7 C6 C5 C10 0.000 0.000 0
AL6 CONST_2 C6 C5 C4 C3 0.000 0.000 0
AL6 CONST_3 C6 C5 C10 C9 0.000 0.000 0
AL6 CONST_4 S7 C6 S2 C3 180.000 0.000 0
AL6 CONST_5 C6 S2 C3 S1 180.000 0.000 0
AL6 CONST_6 S2 C3 C4 C5 0.000 0.000 0
AL6 var_2 S2 C3 S1 O1A 22.499 20.000 1
AL6 var_3 C3 S1 N21 HNL1 179.946 20.000 1
AL6 var_4 O4B S7 N8 C11 90.000 20.000 1
AL6 CONST_7 S7 N8 C9 C10 -30.000 0.000 0
AL6 CONST_8 N8 C9 C10 C5 0.000 0.000 0
AL6 CONST_9 S7 N8 C11 C16 180.000 0.000 0
AL6 CONST_10 N8 C11 C12 C13 180.000 0.000 0
AL6 CONST_11 N8 C11 C16 C15 180.000 0.000 0
AL6 CONST_12 C11 C16 C15 C14 0.000 0.000 0
AL6 var_5 C16 C15 O5 C17 179.767 20.000 1
AL6 var_6 C15 O5 C17 H171 179.986 20.000 1
AL6 CONST_13 C16 C15 C14 C13 0.000 0.000 0
AL6 CONST_14 C15 C14 C13 C12 0.000 0.000 0
AL6 CONST_15 C14 C13 C12 C11 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
AL6 chir_01 S1 C3 O1A O2A negativ
AL6 chir_02 S7 C6 O3B O4B 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
AL6 plan-1 C3 0.020
AL6 plan-1 S1 0.020
AL6 plan-1 C4 0.020
AL6 plan-1 S2 0.020
AL6 plan-1 C5 0.020
AL6 plan-1 H4 0.020
AL6 plan-1 C10 0.020
AL6 plan-1 C6 0.020
AL6 plan-1 S7 0.020
AL6 plan-1 C9 0.020
AL6 plan-1 N8 0.020
AL6 plan-1 H9 0.020
AL6 plan-1 H10 0.020
AL6 plan-1 C11 0.020
AL6 plan-2 C11 0.020
AL6 plan-2 C12 0.020
AL6 plan-2 C16 0.020
AL6 plan-2 N8 0.020
AL6 plan-2 C13 0.020
AL6 plan-2 C14 0.020
AL6 plan-2 C15 0.020
AL6 plan-2 H12 0.020
AL6 plan-2 H13 0.020
AL6 plan-2 H14 0.020
AL6 plan-2 O5 0.020
AL6 plan-2 H16 0.020
AL6 plan-3 N21 0.020
AL6 plan-3 S1 0.020
AL6 plan-3 HNL1 0.020
AL6 plan-3 HNL2 0.020
# ------------------------------------------------------
|
