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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
AL3 AL3 '3,4-DIHYDRO-4-HYDROXY-2-(2-THIENYMET' non-polymer 34 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AL3
#
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
AL3 O4B O OS 0.000 0.000 0.000 0.000
AL3 S7 S ST 0.000 -1.197 0.738 -0.204
AL3 O3B O OS 0.000 -1.289 2.138 -0.425
AL3 C6 C CR5 0.000 -2.239 0.382 1.161
AL3 C5 C CR5 0.000 -3.456 -0.226 1.086
AL3 C4 C CR15 0.000 -4.121 -0.391 2.304
AL3 H4 H H 0.000 -5.096 -0.863 2.324
AL3 C10 C CH1 0.000 -4.017 -0.706 -0.243
AL3 H10 H H 0.000 -3.764 -1.768 -0.372
AL3 O5 O OH1 0.000 -5.439 -0.570 -0.221
AL3 HO5 H H 0.000 -5.801 -1.102 0.500
AL3 S2 S S2 0.000 -2.004 0.707 2.878
AL3 C3 C CR5 0.000 -3.555 0.034 3.457
AL3 S1 S ST 0.000 -4.182 -0.059 5.101
AL3 O2A O OS 0.000 -3.499 0.951 5.832
AL3 N21 N NH2 0.000 -3.677 -1.499 5.743
AL3 HNL2 H H 0.000 -3.107 -2.143 5.197
AL3 HNL1 H H 0.000 -3.927 -1.763 6.695
AL3 O1A O OS 0.000 -5.593 -0.168 4.971
AL3 N8 N N 0.000 -1.996 0.002 -1.482
AL3 C9 C CH2 0.000 -3.467 0.076 -1.424
AL3 H92 H H 0.000 -3.871 -0.333 -2.353
AL3 H91 H H 0.000 -3.757 1.125 -1.334
AL3 C11 C CH2 0.000 -1.284 -0.665 -2.575
AL3 H111 H H 0.000 -1.898 -1.480 -2.964
AL3 H112 H H 0.000 -0.341 -1.069 -2.202
AL3 C12 C CR5 0.000 -1.007 0.327 -3.675
AL3 S16 S S2 0.000 -2.012 0.748 -5.088
AL3 C15 C CR15 0.000 -0.928 1.967 -5.813
AL3 H15 H H 0.000 -1.065 2.552 -6.714
AL3 C14 C CR15 0.000 0.110 1.971 -4.942
AL3 H14 H H 0.000 0.961 2.622 -5.105
AL3 C13 C CR15 0.000 0.068 1.135 -3.844
AL3 H13 H H 0.000 0.881 1.125 -3.129
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
AL3 O4B n/a S7 START
AL3 S7 O4B N8 .
AL3 O3B S7 . .
AL3 C6 S7 S2 .
AL3 C5 C6 C10 .
AL3 C4 C5 H4 .
AL3 H4 C4 . .
AL3 C10 C5 O5 .
AL3 H10 C10 . .
AL3 O5 C10 HO5 .
AL3 HO5 O5 . .
AL3 S2 C6 C3 .
AL3 C3 S2 S1 .
AL3 S1 C3 O1A .
AL3 O2A S1 . .
AL3 N21 S1 HNL1 .
AL3 HNL2 N21 . .
AL3 HNL1 N21 . .
AL3 O1A S1 . .
AL3 N8 S7 C11 .
AL3 C9 N8 H91 .
AL3 H92 C9 . .
AL3 H91 C9 . .
AL3 C11 N8 C12 .
AL3 H111 C11 . .
AL3 H112 C11 . .
AL3 C12 C11 S16 .
AL3 S16 C12 C15 .
AL3 C15 S16 C14 .
AL3 H15 C15 . .
AL3 C14 C15 C13 .
AL3 H14 C14 . .
AL3 C13 C14 H13 .
AL3 H13 C13 . END
AL3 C3 C4 . ADD
AL3 C9 C10 . ADD
AL3 C12 C13 . 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
AL3 S1 C3 single 1.645 0.020
AL3 C3 C4 double 1.387 0.020
AL3 C3 S2 single 1.745 0.020
AL3 O5 C10 single 1.432 0.020
AL3 HO5 O5 single 0.967 0.020
AL3 C9 C10 single 1.524 0.020
AL3 C9 N8 single 1.455 0.020
AL3 H91 C9 single 1.092 0.020
AL3 H92 C9 single 1.092 0.020
AL3 C10 C5 single 1.480 0.020
AL3 H10 C10 single 1.099 0.020
AL3 C12 C11 single 1.510 0.020
AL3 C11 N8 single 1.455 0.020
AL3 H111 C11 single 1.092 0.020
AL3 H112 C11 single 1.092 0.020
AL3 C12 C13 double 1.387 0.020
AL3 S16 C12 single 1.745 0.020
AL3 C13 C14 single 1.380 0.020
AL3 H13 C13 single 1.083 0.020
AL3 C14 C15 double 1.380 0.020
AL3 H14 C14 single 1.083 0.020
AL3 C15 S16 single 1.745 0.020
AL3 H15 C15 single 1.083 0.020
AL3 O1A S1 double 1.436 0.020
AL3 O2A S1 double 1.436 0.020
AL3 N21 S1 single 1.600 0.020
AL3 HNL1 N21 single 1.010 0.020
AL3 HNL2 N21 single 1.010 0.020
AL3 C4 C5 single 1.387 0.020
AL3 H4 C4 single 1.083 0.020
AL3 C5 C6 double 1.490 0.020
AL3 S2 C6 single 1.745 0.020
AL3 C6 S7 single 1.645 0.020
AL3 O3B S7 double 1.436 0.020
AL3 S7 O4B double 1.436 0.020
AL3 N8 S7 single 1.520 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
AL3 O4B S7 O3B 109.500 3.000
AL3 O4B S7 C6 109.500 3.000
AL3 O4B S7 N8 109.500 3.000
AL3 O3B S7 C6 109.500 3.000
AL3 O3B S7 N8 109.500 3.000
AL3 C6 S7 N8 109.500 3.000
AL3 S7 C6 C5 108.000 3.000
AL3 S7 C6 S2 108.000 3.000
AL3 C5 C6 S2 108.000 3.000
AL3 C6 C5 C4 108.000 3.000
AL3 C6 C5 C10 126.000 3.000
AL3 C4 C5 C10 108.000 3.000
AL3 C5 C4 H4 126.000 3.000
AL3 C5 C4 C3 108.000 3.000
AL3 H4 C4 C3 126.000 3.000
AL3 C5 C10 H10 109.470 3.000
AL3 C5 C10 O5 109.500 3.000
AL3 C5 C10 C9 109.470 3.000
AL3 H10 C10 O5 109.470 3.000
AL3 H10 C10 C9 108.340 3.000
AL3 O5 C10 C9 109.470 3.000
AL3 C10 O5 HO5 109.470 3.000
AL3 C6 S2 C3 97.479 3.000
AL3 S2 C3 S1 108.000 3.000
AL3 S2 C3 C4 108.000 3.000
AL3 S1 C3 C4 108.000 3.000
AL3 C3 S1 N21 109.500 3.000
AL3 C3 S1 O2A 109.500 3.000
AL3 C3 S1 O1A 109.500 3.000
AL3 N21 S1 O2A 109.500 3.000
AL3 N21 S1 O1A 109.500 3.000
AL3 O2A S1 O1A 109.500 3.000
AL3 S1 N21 HNL2 120.000 3.000
AL3 S1 N21 HNL1 120.000 3.000
AL3 HNL2 N21 HNL1 120.000 3.000
AL3 S7 N8 C9 120.000 3.000
AL3 S7 N8 C11 120.000 3.000
AL3 C9 N8 C11 120.000 3.000
AL3 N8 C9 H92 109.470 3.000
AL3 N8 C9 H91 109.470 3.000
AL3 N8 C9 C10 105.000 3.000
AL3 H92 C9 H91 107.900 3.000
AL3 H92 C9 C10 109.470 3.000
AL3 H91 C9 C10 109.470 3.000
AL3 N8 C11 H111 109.470 3.000
AL3 N8 C11 H112 109.470 3.000
AL3 N8 C11 C12 109.500 3.000
AL3 H111 C11 H112 107.900 3.000
AL3 H111 C11 C12 109.470 3.000
AL3 H112 C11 C12 109.470 3.000
AL3 C11 C12 S16 108.000 3.000
AL3 C11 C12 C13 126.000 3.000
AL3 S16 C12 C13 108.000 3.000
AL3 C12 S16 C15 98.103 3.000
AL3 S16 C15 H15 108.000 3.000
AL3 S16 C15 C14 108.000 3.000
AL3 H15 C15 C14 126.000 3.000
AL3 C15 C14 H14 126.000 3.000
AL3 C15 C14 C13 108.000 3.000
AL3 H14 C14 C13 126.000 3.000
AL3 C14 C13 H13 126.000 3.000
AL3 C14 C13 C12 108.000 3.000
AL3 H13 C13 C12 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
AL3 var_1 O4B S7 C6 S2 60.000 20.000 1
AL3 CONST_1 S7 C6 C5 C10 0.000 0.000 0
AL3 CONST_2 C6 C5 C4 C3 0.000 0.000 0
AL3 var_2 C6 C5 C10 O5 -150.000 20.000 1
AL3 var_3 C5 C10 O5 HO5 -59.893 20.000 1
AL3 CONST_3 S7 C6 S2 C3 180.000 0.000 0
AL3 CONST_4 C6 S2 C3 S1 180.000 0.000 0
AL3 CONST_5 S2 C3 C4 C5 0.000 0.000 0
AL3 var_4 S2 C3 S1 O1A 157.432 20.000 1
AL3 var_5 C3 S1 N21 HNL1 -179.968 20.000 1
AL3 var_6 O4B S7 N8 C11 -30.000 20.000 1
AL3 var_7 S7 N8 C9 C10 -60.000 20.000 1
AL3 var_8 N8 C9 C10 C5 60.000 20.000 3
AL3 var_9 S7 N8 C11 C12 -90.029 20.000 1
AL3 var_10 N8 C11 C12 S16 -89.978 20.000 2
AL3 CONST_6 C11 C12 C13 C14 180.000 0.000 0
AL3 CONST_7 C11 C12 S16 C15 180.000 0.000 0
AL3 CONST_8 C12 S16 C15 C14 0.000 0.000 0
AL3 CONST_9 S16 C15 C14 C13 0.000 0.000 0
AL3 CONST_10 C15 C14 C13 C12 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
AL3 chir_01 C10 O5 C9 C5 negativ
AL3 chir_02 S1 C3 O1A O2A positiv
AL3 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
AL3 plan-1 C3 0.020
AL3 plan-1 S1 0.020
AL3 plan-1 C4 0.020
AL3 plan-1 S2 0.020
AL3 plan-1 C5 0.020
AL3 plan-1 C6 0.020
AL3 plan-1 H4 0.020
AL3 plan-1 C10 0.020
AL3 plan-1 S7 0.020
AL3 plan-2 C12 0.020
AL3 plan-2 C11 0.020
AL3 plan-2 C13 0.020
AL3 plan-2 S16 0.020
AL3 plan-2 C14 0.020
AL3 plan-2 C15 0.020
AL3 plan-2 H13 0.020
AL3 plan-2 H14 0.020
AL3 plan-2 H15 0.020
AL3 plan-3 N21 0.020
AL3 plan-3 S1 0.020
AL3 plan-3 HNL1 0.020
AL3 plan-3 HNL2 0.020
AL3 plan-4 N8 0.020
AL3 plan-4 C9 0.020
AL3 plan-4 C11 0.020
AL3 plan-4 S7 0.020
# ------------------------------------------------------
|
