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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
AL2 AL2 '3,4-DIHYDRO-4-HYDROXY-2-(4-METHOXYPH' non-polymer 38 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AL2
#
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
AL2 O4B O OS 0.000 0.000 0.000 0.000
AL2 S7 S ST 0.000 -1.164 0.800 -0.144
AL2 O3B O OS 0.000 -1.367 2.090 0.419
AL2 C6 C CR5 0.000 -2.513 -0.185 0.380
AL2 C5 C CR5 0.000 -3.552 -0.579 -0.405
AL2 C4 C CR15 0.000 -4.530 -1.350 0.233
AL2 H4 H H 0.000 -5.392 -1.694 -0.325
AL2 C10 C CH1 0.000 -3.620 -0.199 -1.875
AL2 H10 H H 0.000 -3.200 -1.020 -2.474
AL2 O5 O OH1 0.000 -4.988 -0.013 -2.241
AL2 HO5 H H 0.000 -5.485 -0.820 -2.049
AL2 S2 S S2 0.000 -2.860 -0.875 1.967
AL2 C3 C CR5 0.000 -4.405 -1.668 1.541
AL2 S1 S ST 0.000 -5.483 -2.617 2.562
AL2 O2A O OS 0.000 -5.203 -2.219 3.896
AL2 N21 N NH2 0.000 -5.003 -4.198 2.453
AL2 HNL2 H H 0.000 -4.210 -4.464 1.870
AL2 HNL1 H H 0.000 -5.492 -4.929 2.966
AL2 O1A O OS 0.000 -6.757 -2.557 1.937
AL2 N8 N N 0.000 -1.434 0.957 -1.791
AL2 C9 C CH2 0.000 -2.851 1.075 -2.182
AL2 H92 H H 0.000 -2.899 1.282 -3.253
AL2 H91 H H 0.000 -3.293 1.909 -1.632
AL2 C11 C CR6 0.000 -0.393 0.968 -2.726
AL2 C16 C CR16 0.000 -0.604 0.480 -4.008
AL2 H16 H H 0.000 -1.575 0.087 -4.285
AL2 C15 C CR16 0.000 0.422 0.497 -4.931
AL2 H15 H H 0.000 0.254 0.124 -5.934
AL2 C14 C CR6 0.000 1.669 0.990 -4.574
AL2 O6 O O2 0.000 2.681 1.001 -5.483
AL2 C17 C CH3 0.000 2.159 0.442 -6.690
AL2 H173 H H 0.000 1.827 -0.547 -6.507
AL2 H172 H H 0.000 1.345 1.029 -7.028
AL2 H171 H H 0.000 2.916 0.429 -7.431
AL2 C13 C CR16 0.000 1.881 1.479 -3.295
AL2 H13 H H 0.000 2.852 1.870 -3.019
AL2 C12 C CR16 0.000 0.854 1.467 -2.371
AL2 H12 H H 0.000 1.021 1.847 -1.371
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
AL2 O4B n/a S7 START
AL2 S7 O4B N8 .
AL2 O3B S7 . .
AL2 C6 S7 S2 .
AL2 C5 C6 C10 .
AL2 C4 C5 H4 .
AL2 H4 C4 . .
AL2 C10 C5 O5 .
AL2 H10 C10 . .
AL2 O5 C10 HO5 .
AL2 HO5 O5 . .
AL2 S2 C6 C3 .
AL2 C3 S2 S1 .
AL2 S1 C3 O1A .
AL2 O2A S1 . .
AL2 N21 S1 HNL1 .
AL2 HNL2 N21 . .
AL2 HNL1 N21 . .
AL2 O1A S1 . .
AL2 N8 S7 C11 .
AL2 C9 N8 H91 .
AL2 H92 C9 . .
AL2 H91 C9 . .
AL2 C11 N8 C16 .
AL2 C16 C11 C15 .
AL2 H16 C16 . .
AL2 C15 C16 C14 .
AL2 H15 C15 . .
AL2 C14 C15 C13 .
AL2 O6 C14 C17 .
AL2 C17 O6 H171 .
AL2 H173 C17 . .
AL2 H172 C17 . .
AL2 H171 C17 . .
AL2 C13 C14 C12 .
AL2 H13 C13 . .
AL2 C12 C13 H12 .
AL2 H12 C12 . END
AL2 C3 C4 . ADD
AL2 C9 C10 . ADD
AL2 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
AL2 S1 C3 single 1.645 0.020
AL2 C3 C4 double 1.387 0.020
AL2 C3 S2 single 1.745 0.020
AL2 O5 C10 single 1.432 0.020
AL2 HO5 O5 single 0.967 0.020
AL2 C9 C10 single 1.524 0.020
AL2 C9 N8 single 1.455 0.020
AL2 H91 C9 single 1.092 0.020
AL2 H92 C9 single 1.092 0.020
AL2 C10 C5 single 1.480 0.020
AL2 H10 C10 single 1.099 0.020
AL2 C11 C12 double 1.390 0.020
AL2 C16 C11 single 1.390 0.020
AL2 C11 N8 single 1.400 0.020
AL2 C12 C13 single 1.390 0.020
AL2 H12 C12 single 1.083 0.020
AL2 C13 C14 double 1.390 0.020
AL2 H13 C13 single 1.083 0.020
AL2 C14 C15 single 1.390 0.020
AL2 O6 C14 single 1.370 0.020
AL2 C15 C16 double 1.390 0.020
AL2 H15 C15 single 1.083 0.020
AL2 H16 C16 single 1.083 0.020
AL2 O1A S1 double 1.436 0.020
AL2 O2A S1 double 1.436 0.020
AL2 N21 S1 single 1.600 0.020
AL2 HNL1 N21 single 1.010 0.020
AL2 HNL2 N21 single 1.010 0.020
AL2 C4 C5 single 1.387 0.020
AL2 H4 C4 single 1.083 0.020
AL2 C5 C6 double 1.490 0.020
AL2 S2 C6 single 1.745 0.020
AL2 C6 S7 single 1.645 0.020
AL2 O3B S7 double 1.436 0.020
AL2 S7 O4B double 1.436 0.020
AL2 N8 S7 single 1.520 0.020
AL2 C17 O6 single 1.426 0.020
AL2 H171 C17 single 1.059 0.020
AL2 H172 C17 single 1.059 0.020
AL2 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
AL2 O4B S7 O3B 109.500 3.000
AL2 O4B S7 C6 109.500 3.000
AL2 O4B S7 N8 109.500 3.000
AL2 O3B S7 C6 109.500 3.000
AL2 O3B S7 N8 109.500 3.000
AL2 C6 S7 N8 109.500 3.000
AL2 S7 C6 C5 108.000 3.000
AL2 S7 C6 S2 108.000 3.000
AL2 C5 C6 S2 108.000 3.000
AL2 C6 C5 C4 108.000 3.000
AL2 C6 C5 C10 126.000 3.000
AL2 C4 C5 C10 108.000 3.000
AL2 C5 C4 H4 126.000 3.000
AL2 C5 C4 C3 108.000 3.000
AL2 H4 C4 C3 126.000 3.000
AL2 C5 C10 H10 109.470 3.000
AL2 C5 C10 O5 109.500 3.000
AL2 C5 C10 C9 109.470 3.000
AL2 H10 C10 O5 109.470 3.000
AL2 H10 C10 C9 108.340 3.000
AL2 O5 C10 C9 109.470 3.000
AL2 C10 O5 HO5 109.470 3.000
AL2 C6 S2 C3 97.437 3.000
AL2 S2 C3 S1 108.000 3.000
AL2 S2 C3 C4 108.000 3.000
AL2 S1 C3 C4 108.000 3.000
AL2 C3 S1 N21 109.500 3.000
AL2 C3 S1 O2A 109.500 3.000
AL2 C3 S1 O1A 109.500 3.000
AL2 N21 S1 O2A 109.500 3.000
AL2 N21 S1 O1A 109.500 3.000
AL2 O2A S1 O1A 109.500 3.000
AL2 S1 N21 HNL2 120.000 3.000
AL2 S1 N21 HNL1 120.000 3.000
AL2 HNL2 N21 HNL1 120.000 3.000
AL2 S7 N8 C9 120.000 3.000
AL2 S7 N8 C11 120.000 3.000
AL2 C9 N8 C11 120.000 3.000
AL2 N8 C9 H92 109.470 3.000
AL2 N8 C9 H91 109.470 3.000
AL2 N8 C9 C10 105.000 3.000
AL2 H92 C9 H91 107.900 3.000
AL2 H92 C9 C10 109.470 3.000
AL2 H91 C9 C10 109.470 3.000
AL2 N8 C11 C16 120.000 3.000
AL2 N8 C11 C12 120.000 3.000
AL2 C16 C11 C12 120.000 3.000
AL2 C11 C16 H16 120.000 3.000
AL2 C11 C16 C15 120.000 3.000
AL2 H16 C16 C15 120.000 3.000
AL2 C16 C15 H15 120.000 3.000
AL2 C16 C15 C14 120.000 3.000
AL2 H15 C15 C14 120.000 3.000
AL2 C15 C14 O6 120.000 3.000
AL2 C15 C14 C13 120.000 3.000
AL2 O6 C14 C13 120.000 3.000
AL2 C14 O6 C17 120.000 3.000
AL2 O6 C17 H173 109.470 3.000
AL2 O6 C17 H172 109.470 3.000
AL2 O6 C17 H171 109.470 3.000
AL2 H173 C17 H172 109.470 3.000
AL2 H173 C17 H171 109.470 3.000
AL2 H172 C17 H171 109.470 3.000
AL2 C14 C13 H13 120.000 3.000
AL2 C14 C13 C12 120.000 3.000
AL2 H13 C13 C12 120.000 3.000
AL2 C13 C12 H12 120.000 3.000
AL2 C13 C12 C11 120.000 3.000
AL2 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
AL2 var_1 O4B S7 C6 S2 60.000 20.000 1
AL2 CONST_1 S7 C6 C5 C10 0.000 0.000 0
AL2 CONST_2 C6 C5 C4 C3 0.000 0.000 0
AL2 var_2 C6 C5 C10 O5 -150.000 20.000 1
AL2 var_3 C5 C10 O5 HO5 -57.051 20.000 1
AL2 CONST_3 S7 C6 S2 C3 180.000 0.000 0
AL2 CONST_4 C6 S2 C3 S1 180.000 0.000 0
AL2 CONST_5 S2 C3 C4 C5 0.000 0.000 0
AL2 var_4 S2 C3 S1 O1A 157.354 20.000 1
AL2 var_5 C3 S1 N21 HNL1 -179.949 20.000 1
AL2 var_6 O4B S7 N8 C11 -30.000 20.000 1
AL2 var_7 S7 N8 C9 C10 -60.000 20.000 1
AL2 var_8 N8 C9 C10 C5 60.000 20.000 3
AL2 var_9 S7 N8 C11 C16 149.696 20.000 1
AL2 CONST_6 N8 C11 C12 C13 180.000 0.000 0
AL2 CONST_7 N8 C11 C16 C15 180.000 0.000 0
AL2 CONST_8 C11 C16 C15 C14 0.000 0.000 0
AL2 CONST_9 C16 C15 C14 C13 0.000 0.000 0
AL2 var_10 C15 C14 O6 C17 -0.304 20.000 1
AL2 var_11 C14 O6 C17 H171 -179.948 20.000 1
AL2 CONST_10 C15 C14 C13 C12 0.000 0.000 0
AL2 CONST_11 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
AL2 chir_01 C10 O5 C9 C5 negativ
AL2 chir_02 S1 C3 O1A O2A positiv
AL2 chir_03 S7 C6 O3B O4B 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
AL2 plan-1 C3 0.020
AL2 plan-1 S1 0.020
AL2 plan-1 C4 0.020
AL2 plan-1 S2 0.020
AL2 plan-1 C5 0.020
AL2 plan-1 C6 0.020
AL2 plan-1 H4 0.020
AL2 plan-1 C10 0.020
AL2 plan-1 S7 0.020
AL2 plan-2 C11 0.020
AL2 plan-2 C12 0.020
AL2 plan-2 C16 0.020
AL2 plan-2 N8 0.020
AL2 plan-2 C13 0.020
AL2 plan-2 C14 0.020
AL2 plan-2 C15 0.020
AL2 plan-2 H12 0.020
AL2 plan-2 H13 0.020
AL2 plan-2 O6 0.020
AL2 plan-2 H15 0.020
AL2 plan-2 H16 0.020
AL2 plan-3 N21 0.020
AL2 plan-3 S1 0.020
AL2 plan-3 HNL1 0.020
AL2 plan-3 HNL2 0.020
AL2 plan-4 N8 0.020
AL2 plan-4 C9 0.020
AL2 plan-4 C11 0.020
AL2 plan-4 S7 0.020
# ------------------------------------------------------
|
