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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
AL9 AL9 'N-[(4-METHOXYPHENYL)METHYL]2,5-THIOP' non-polymer 36 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AL9
#
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
AL9 O4B O OS 0.000 0.000 0.000 0.000
AL9 S7 S ST 0.000 -0.810 1.164 0.067
AL9 O3B O OS 0.000 -0.331 2.502 0.070
AL9 C6 C CR5 0.000 -1.920 1.056 -1.297
AL9 C5 C CR15 0.000 -2.599 2.046 -1.925
AL9 H5 H H 0.000 -2.500 3.074 -1.597
AL9 C4 C CR15 0.000 -3.421 1.725 -2.990
AL9 H4 H H 0.000 -3.969 2.498 -3.514
AL9 S2 S S2 0.000 -2.446 -0.387 -2.207
AL9 C3 C CR5 0.000 -3.529 0.428 -3.367
AL9 S1 S ST 0.000 -4.492 -0.271 -4.666
AL9 O1A O OS 0.000 -5.533 0.661 -4.922
AL9 N21 N NH2 0.000 -3.552 -0.280 -6.029
AL9 HNL2 H H 0.000 -2.598 0.079 -6.009
AL9 HNL1 H H 0.000 -3.911 -0.645 -6.910
AL9 O2A O OS 0.000 -4.677 -1.636 -4.317
AL9 N8 N NH1 0.000 -1.710 1.006 1.449
AL9 HN8 H H 0.000 -1.721 1.749 2.132
AL9 C9 C CH2 0.000 -2.490 -0.212 1.680
AL9 H91 H H 0.000 -1.820 -1.074 1.700
AL9 H92 H H 0.000 -3.217 -0.336 0.875
AL9 C10 C CR6 0.000 -3.211 -0.104 2.999
AL9 C15 C CR16 0.000 -2.602 -0.550 4.157
AL9 H15 H H 0.000 -1.610 -0.982 4.115
AL9 C14 C CR16 0.000 -3.258 -0.447 5.368
AL9 H14 H H 0.000 -2.777 -0.788 6.277
AL9 C13 C CR6 0.000 -4.534 0.093 5.420
AL9 O16 O O2 0.000 -5.185 0.190 6.609
AL9 C17 C CH3 0.000 -4.310 -0.345 7.604
AL9 H173 H H 0.000 -4.092 -1.357 7.376
AL9 H172 H H 0.000 -3.411 0.214 7.622
AL9 H171 H H 0.000 -4.778 -0.291 8.552
AL9 C12 C CR16 0.000 -5.144 0.541 4.256
AL9 H12 H H 0.000 -6.138 0.967 4.294
AL9 C11 C CR16 0.000 -4.479 0.440 3.048
AL9 H11 H H 0.000 -4.954 0.789 2.139
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
AL9 O4B n/a S7 START
AL9 S7 O4B N8 .
AL9 O3B S7 . .
AL9 C6 S7 S2 .
AL9 C5 C6 C4 .
AL9 H5 C5 . .
AL9 C4 C5 H4 .
AL9 H4 C4 . .
AL9 S2 C6 C3 .
AL9 C3 S2 S1 .
AL9 S1 C3 O2A .
AL9 O1A S1 . .
AL9 N21 S1 HNL1 .
AL9 HNL2 N21 . .
AL9 HNL1 N21 . .
AL9 O2A S1 . .
AL9 N8 S7 C9 .
AL9 HN8 N8 . .
AL9 C9 N8 C10 .
AL9 H91 C9 . .
AL9 H92 C9 . .
AL9 C10 C9 C15 .
AL9 C15 C10 C14 .
AL9 H15 C15 . .
AL9 C14 C15 C13 .
AL9 H14 C14 . .
AL9 C13 C14 C12 .
AL9 O16 C13 C17 .
AL9 C17 O16 H171 .
AL9 H173 C17 . .
AL9 H172 C17 . .
AL9 H171 C17 . .
AL9 C12 C13 C11 .
AL9 H12 C12 . .
AL9 C11 C12 H11 .
AL9 H11 C11 . END
AL9 C3 C4 . ADD
AL9 C10 C11 . 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
AL9 S1 C3 single 1.645 0.020
AL9 C3 C4 double 1.387 0.020
AL9 C3 S2 single 1.745 0.020
AL9 C10 C9 single 1.511 0.020
AL9 C9 N8 single 1.450 0.020
AL9 H91 C9 single 1.092 0.020
AL9 H92 C9 single 1.092 0.020
AL9 C10 C11 double 1.390 0.020
AL9 C15 C10 single 1.390 0.020
AL9 C11 C12 single 1.390 0.020
AL9 H11 C11 single 1.083 0.020
AL9 C12 C13 double 1.390 0.020
AL9 H12 C12 single 1.083 0.020
AL9 C13 C14 single 1.390 0.020
AL9 O16 C13 single 1.370 0.020
AL9 C14 C15 double 1.390 0.020
AL9 H14 C14 single 1.083 0.020
AL9 H15 C15 single 1.083 0.020
AL9 O2A S1 double 1.436 0.020
AL9 O1A S1 double 1.436 0.020
AL9 N21 S1 single 1.600 0.020
AL9 HNL1 N21 single 1.010 0.020
AL9 HNL2 N21 single 1.010 0.020
AL9 C4 C5 single 1.380 0.020
AL9 H4 C4 single 1.083 0.020
AL9 C5 C6 double 1.387 0.020
AL9 H5 C5 single 1.083 0.020
AL9 S2 C6 single 1.745 0.020
AL9 C6 S7 single 1.645 0.020
AL9 O3B S7 double 1.436 0.020
AL9 S7 O4B double 1.436 0.020
AL9 N8 S7 single 1.600 0.020
AL9 HN8 N8 single 1.010 0.020
AL9 C17 O16 single 1.426 0.020
AL9 H171 C17 single 1.059 0.020
AL9 H172 C17 single 1.059 0.020
AL9 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
AL9 O4B S7 O3B 109.500 3.000
AL9 O4B S7 C6 109.500 3.000
AL9 O4B S7 N8 109.500 3.000
AL9 O3B S7 C6 109.500 3.000
AL9 O3B S7 N8 109.500 3.000
AL9 C6 S7 N8 109.500 3.000
AL9 S7 C6 C5 108.000 3.000
AL9 S7 C6 S2 108.000 3.000
AL9 C5 C6 S2 108.000 3.000
AL9 C6 C5 H5 126.000 3.000
AL9 C6 C5 C4 108.000 3.000
AL9 H5 C5 C4 126.000 3.000
AL9 C5 C4 H4 126.000 3.000
AL9 C5 C4 C3 108.000 3.000
AL9 H4 C4 C3 126.000 3.000
AL9 C6 S2 C3 98.097 3.000
AL9 S2 C3 S1 108.000 3.000
AL9 S2 C3 C4 108.000 3.000
AL9 S1 C3 C4 108.000 3.000
AL9 C3 S1 N21 109.500 3.000
AL9 C3 S1 O1A 109.500 3.000
AL9 C3 S1 O2A 109.500 3.000
AL9 N21 S1 O1A 109.500 3.000
AL9 N21 S1 O2A 109.500 3.000
AL9 O1A S1 O2A 109.500 3.000
AL9 S1 N21 HNL2 120.000 3.000
AL9 S1 N21 HNL1 120.000 3.000
AL9 HNL2 N21 HNL1 120.000 3.000
AL9 S7 N8 HN8 120.000 3.000
AL9 S7 N8 C9 120.000 3.000
AL9 HN8 N8 C9 118.500 3.000
AL9 N8 C9 H91 109.470 3.000
AL9 N8 C9 H92 109.470 3.000
AL9 N8 C9 C10 109.500 3.000
AL9 H91 C9 H92 107.900 3.000
AL9 H91 C9 C10 109.470 3.000
AL9 H92 C9 C10 109.470 3.000
AL9 C9 C10 C15 120.000 3.000
AL9 C9 C10 C11 120.000 3.000
AL9 C15 C10 C11 120.000 3.000
AL9 C10 C15 H15 120.000 3.000
AL9 C10 C15 C14 120.000 3.000
AL9 H15 C15 C14 120.000 3.000
AL9 C15 C14 H14 120.000 3.000
AL9 C15 C14 C13 120.000 3.000
AL9 H14 C14 C13 120.000 3.000
AL9 C14 C13 O16 120.000 3.000
AL9 C14 C13 C12 120.000 3.000
AL9 O16 C13 C12 120.000 3.000
AL9 C13 O16 C17 120.000 3.000
AL9 O16 C17 H173 109.470 3.000
AL9 O16 C17 H172 109.470 3.000
AL9 O16 C17 H171 109.470 3.000
AL9 H173 C17 H172 109.470 3.000
AL9 H173 C17 H171 109.470 3.000
AL9 H172 C17 H171 109.470 3.000
AL9 C13 C12 H12 120.000 3.000
AL9 C13 C12 C11 120.000 3.000
AL9 H12 C12 C11 120.000 3.000
AL9 C12 C11 H11 120.000 3.000
AL9 C12 C11 C10 120.000 3.000
AL9 H11 C11 C10 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
AL9 var_1 O4B S7 C6 S2 22.541 20.000 1
AL9 CONST_1 S7 C6 C5 C4 180.000 0.000 0
AL9 CONST_2 C6 C5 C4 C3 0.000 0.000 0
AL9 CONST_3 S7 C6 S2 C3 180.000 0.000 0
AL9 CONST_4 C6 S2 C3 S1 180.000 0.000 0
AL9 CONST_5 S2 C3 C4 C5 0.000 0.000 0
AL9 var_2 S2 C3 S1 O2A 22.573 20.000 1
AL9 var_3 C3 S1 N21 HNL1 -179.998 20.000 1
AL9 var_4 O4B S7 N8 C9 -52.603 20.000 1
AL9 var_5 S7 N8 C9 C10 179.978 20.000 3
AL9 var_6 N8 C9 C10 C15 -90.016 20.000 2
AL9 CONST_6 C9 C10 C11 C12 180.000 0.000 0
AL9 CONST_7 C9 C10 C15 C14 180.000 0.000 0
AL9 CONST_8 C10 C15 C14 C13 0.000 0.000 0
AL9 CONST_9 C15 C14 C13 C12 0.000 0.000 0
AL9 var_7 C14 C13 O16 C17 -0.249 20.000 1
AL9 var_8 C13 O16 C17 H171 -179.978 20.000 1
AL9 CONST_10 C14 C13 C12 C11 0.000 0.000 0
AL9 CONST_11 C13 C12 C11 C10 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
AL9 chir_01 S1 C3 O2A O1A negativ
AL9 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
AL9 plan-1 C3 0.020
AL9 plan-1 S1 0.020
AL9 plan-1 C4 0.020
AL9 plan-1 S2 0.020
AL9 plan-1 C5 0.020
AL9 plan-1 C6 0.020
AL9 plan-1 H4 0.020
AL9 plan-1 H5 0.020
AL9 plan-1 S7 0.020
AL9 plan-2 C10 0.020
AL9 plan-2 C9 0.020
AL9 plan-2 C11 0.020
AL9 plan-2 C15 0.020
AL9 plan-2 C12 0.020
AL9 plan-2 C13 0.020
AL9 plan-2 C14 0.020
AL9 plan-2 H11 0.020
AL9 plan-2 H12 0.020
AL9 plan-2 O16 0.020
AL9 plan-2 H14 0.020
AL9 plan-2 H15 0.020
AL9 plan-3 N21 0.020
AL9 plan-3 S1 0.020
AL9 plan-3 HNL1 0.020
AL9 plan-3 HNL2 0.020
AL9 plan-4 N8 0.020
AL9 plan-4 C9 0.020
AL9 plan-4 S7 0.020
AL9 plan-4 HN8 0.020
# ------------------------------------------------------
|
