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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
AL1 AL1 '3,,4-DIHYDRO-2-(3-METHOXYPHENYL)-2H-' non-polymer 37 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AL1
#
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
AL1 O4B O OS 0.000 0.000 0.000 0.000
AL1 S7 S ST 0.000 -1.248 0.656 0.178
AL1 O3B O OS 0.000 -1.435 2.038 0.449
AL1 C6 C CR5 0.000 -2.205 0.295 -1.242
AL1 S2 S S2 0.000 -2.060 0.907 -2.890
AL1 C5 C CR5 0.000 -3.257 -0.569 -1.285
AL1 C10 C CH2 0.000 -3.723 -1.306 -0.040
AL1 H102 H H 0.000 -4.092 -2.286 -0.349
AL1 H101 H H 0.000 -4.542 -0.733 0.402
AL1 C4 C CR15 0.000 -3.863 -0.718 -2.536
AL1 H4 H H 0.000 -4.701 -1.395 -2.650
AL1 C3 C CR5 0.000 -3.410 -0.022 -3.603
AL1 S1 S ST 0.000 -3.999 -0.029 -5.264
AL1 O1A O OS 0.000 -2.911 0.419 -6.060
AL1 O2A O OS 0.000 -4.683 -1.262 -5.426
AL1 N21 N NH2 0.000 -5.158 1.148 -5.383
AL1 HNL2 H H 0.000 -5.409 1.718 -4.577
AL1 HNL1 H H 0.000 -5.638 1.321 -6.265
AL1 N8 N N 0.000 -2.049 -0.179 1.392
AL1 C9 C CH2 0.000 -2.614 -1.480 0.985
AL1 H92 H H 0.000 -3.011 -1.978 1.872
AL1 H91 H H 0.000 -1.813 -2.086 0.557
AL1 C17 C CR6 0.000 -2.177 0.322 2.689
AL1 C18 C CR16 0.000 -3.438 0.495 3.246
AL1 H18 H H 0.000 -4.322 0.241 2.674
AL1 C19 C CR16 0.000 -3.565 0.990 4.530
AL1 H19 H H 0.000 -4.548 1.124 4.963
AL1 C22 C CR16 0.000 -1.046 0.653 3.421
AL1 H22 H H 0.000 -0.063 0.527 2.986
AL1 C21 C CR6 0.000 -1.177 1.144 4.711
AL1 C20 C CR16 0.000 -2.438 1.315 5.262
AL1 H20 H H 0.000 -2.541 1.704 6.267
AL1 O23 O O2 0.000 -0.071 1.464 5.433
AL1 C24 C CH3 0.000 -0.528 1.942 6.699
AL1 H243 H H 0.000 -1.141 2.793 6.556
AL1 H242 H H 0.000 -1.086 1.183 7.183
AL1 H241 H H 0.000 0.305 2.204 7.299
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
AL1 O4B n/a S7 START
AL1 S7 O4B N8 .
AL1 O3B S7 . .
AL1 C6 S7 C5 .
AL1 S2 C6 . .
AL1 C5 C6 C4 .
AL1 C10 C5 H101 .
AL1 H102 C10 . .
AL1 H101 C10 . .
AL1 C4 C5 C3 .
AL1 H4 C4 . .
AL1 C3 C4 S1 .
AL1 S1 C3 N21 .
AL1 O1A S1 . .
AL1 O2A S1 . .
AL1 N21 S1 HNL1 .
AL1 HNL2 N21 . .
AL1 HNL1 N21 . .
AL1 N8 S7 C17 .
AL1 C9 N8 H91 .
AL1 H92 C9 . .
AL1 H91 C9 . .
AL1 C17 N8 C22 .
AL1 C18 C17 C19 .
AL1 H18 C18 . .
AL1 C19 C18 H19 .
AL1 H19 C19 . .
AL1 C22 C17 C21 .
AL1 H22 C22 . .
AL1 C21 C22 O23 .
AL1 C20 C21 H20 .
AL1 H20 C20 . .
AL1 O23 C21 C24 .
AL1 C24 O23 H241 .
AL1 H243 C24 . .
AL1 H242 C24 . .
AL1 H241 C24 . END
AL1 C3 S2 . ADD
AL1 C9 C10 . ADD
AL1 C19 C20 . 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
AL1 S1 C3 single 1.645 0.020
AL1 C3 S2 single 1.745 0.020
AL1 C3 C4 double 1.387 0.020
AL1 C9 C10 single 1.524 0.020
AL1 C9 N8 single 1.455 0.020
AL1 H91 C9 single 1.092 0.020
AL1 H92 C9 single 1.092 0.020
AL1 C10 C5 single 1.510 0.020
AL1 H101 C10 single 1.092 0.020
AL1 H102 C10 single 1.092 0.020
AL1 C19 C20 double 1.390 0.020
AL1 C19 C18 single 1.390 0.020
AL1 H19 C19 single 1.083 0.020
AL1 C20 C21 single 1.390 0.020
AL1 H20 C20 single 1.083 0.020
AL1 C21 C22 double 1.390 0.020
AL1 O23 C21 single 1.370 0.020
AL1 C22 C17 single 1.390 0.020
AL1 H22 C22 single 1.083 0.020
AL1 C24 O23 single 1.426 0.020
AL1 H241 C24 single 1.059 0.020
AL1 H242 C24 single 1.059 0.020
AL1 H243 C24 single 1.059 0.020
AL1 N21 S1 single 1.600 0.020
AL1 HNL1 N21 single 1.010 0.020
AL1 HNL2 N21 single 1.010 0.020
AL1 O1A S1 double 1.436 0.020
AL1 O2A S1 double 1.436 0.020
AL1 S2 C6 single 1.745 0.020
AL1 C5 C6 double 1.490 0.020
AL1 C6 S7 single 1.645 0.020
AL1 C4 C5 single 1.387 0.020
AL1 H4 C4 single 1.083 0.020
AL1 N8 S7 single 1.520 0.020
AL1 C17 N8 single 1.400 0.020
AL1 O3B S7 double 1.436 0.020
AL1 S7 O4B double 1.436 0.020
AL1 C18 C17 double 1.390 0.020
AL1 H18 C18 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
AL1 O4B S7 O3B 109.500 3.000
AL1 O4B S7 C6 109.500 3.000
AL1 O4B S7 N8 109.500 3.000
AL1 O3B S7 C6 109.500 3.000
AL1 O3B S7 N8 109.500 3.000
AL1 C6 S7 N8 109.500 3.000
AL1 S7 C6 S2 108.000 3.000
AL1 S7 C6 C5 108.000 3.000
AL1 S2 C6 C5 108.000 3.000
AL1 C6 S2 C3 97.446 3.000
AL1 C6 C5 C10 126.000 3.000
AL1 C6 C5 C4 108.000 3.000
AL1 C10 C5 C4 126.000 3.000
AL1 C5 C10 H102 109.470 3.000
AL1 C5 C10 H101 109.470 3.000
AL1 C5 C10 C9 109.470 3.000
AL1 H102 C10 H101 107.900 3.000
AL1 H102 C10 C9 109.470 3.000
AL1 H101 C10 C9 109.470 3.000
AL1 C5 C4 H4 126.000 3.000
AL1 C5 C4 C3 108.000 3.000
AL1 H4 C4 C3 126.000 3.000
AL1 C4 C3 S1 108.000 3.000
AL1 C4 C3 S2 108.000 3.000
AL1 S1 C3 S2 108.000 3.000
AL1 C3 S1 O1A 109.500 3.000
AL1 C3 S1 O2A 109.500 3.000
AL1 C3 S1 N21 109.500 3.000
AL1 O1A S1 O2A 109.500 3.000
AL1 O1A S1 N21 109.500 3.000
AL1 O2A S1 N21 109.500 3.000
AL1 S1 N21 HNL2 120.000 3.000
AL1 S1 N21 HNL1 120.000 3.000
AL1 HNL2 N21 HNL1 120.000 3.000
AL1 S7 N8 C9 120.000 3.000
AL1 S7 N8 C17 120.000 3.000
AL1 C9 N8 C17 120.000 3.000
AL1 N8 C9 H92 109.470 3.000
AL1 N8 C9 H91 109.470 3.000
AL1 N8 C9 C10 105.000 3.000
AL1 H92 C9 H91 107.900 3.000
AL1 H92 C9 C10 109.470 3.000
AL1 H91 C9 C10 109.470 3.000
AL1 N8 C17 C18 120.000 3.000
AL1 N8 C17 C22 120.000 3.000
AL1 C18 C17 C22 120.000 3.000
AL1 C17 C18 H18 120.000 3.000
AL1 C17 C18 C19 120.000 3.000
AL1 H18 C18 C19 120.000 3.000
AL1 C18 C19 H19 120.000 3.000
AL1 C18 C19 C20 120.000 3.000
AL1 H19 C19 C20 120.000 3.000
AL1 C17 C22 H22 120.000 3.000
AL1 C17 C22 C21 120.000 3.000
AL1 H22 C22 C21 120.000 3.000
AL1 C22 C21 C20 120.000 3.000
AL1 C22 C21 O23 120.000 3.000
AL1 C20 C21 O23 120.000 3.000
AL1 C21 C20 H20 120.000 3.000
AL1 C21 C20 C19 120.000 3.000
AL1 H20 C20 C19 120.000 3.000
AL1 C21 O23 C24 120.000 3.000
AL1 O23 C24 H243 109.470 3.000
AL1 O23 C24 H242 109.470 3.000
AL1 O23 C24 H241 109.470 3.000
AL1 H243 C24 H242 109.470 3.000
AL1 H243 C24 H241 109.470 3.000
AL1 H242 C24 H241 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
AL1 var_1 O4B S7 C6 C5 120.000 20.000 1
AL1 CONST_1 S7 C6 S2 C3 180.000 0.000 0
AL1 CONST_2 S7 C6 C5 C4 180.000 0.000 0
AL1 var_2 C6 C5 C10 C9 -30.000 20.000 2
AL1 CONST_3 C6 C5 C4 C3 0.000 0.000 0
AL1 CONST_4 C5 C4 C3 S1 180.000 0.000 0
AL1 CONST_5 C4 C3 S2 C6 0.000 0.000 0
AL1 var_3 C4 C3 S1 N21 89.954 20.000 1
AL1 var_4 C3 S1 N21 HNL1 -179.978 20.000 1
AL1 var_5 O4B S7 N8 C17 120.000 20.000 1
AL1 var_6 S7 N8 C9 C10 -60.000 20.000 1
AL1 var_7 N8 C9 C10 C5 60.000 20.000 3
AL1 var_8 S7 N8 C17 C22 -57.226 20.000 1
AL1 CONST_6 N8 C17 C18 C19 180.000 0.000 0
AL1 CONST_7 C17 C18 C19 C20 0.000 0.000 0
AL1 CONST_8 C18 C19 C20 C21 0.000 0.000 0
AL1 CONST_9 N8 C17 C22 C21 180.000 0.000 0
AL1 CONST_10 C17 C22 C21 O23 180.000 0.000 0
AL1 CONST_11 C22 C21 C20 C19 0.000 0.000 0
AL1 var_9 C22 C21 O23 C24 179.685 20.000 1
AL1 var_10 C21 O23 C24 H241 179.960 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
AL1 chir_01 S1 C3 N21 O1A negativ
AL1 chir_02 S7 C6 N8 O3B 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
AL1 plan-1 C3 0.020
AL1 plan-1 S1 0.020
AL1 plan-1 S2 0.020
AL1 plan-1 C4 0.020
AL1 plan-1 C6 0.020
AL1 plan-1 C5 0.020
AL1 plan-1 S7 0.020
AL1 plan-1 C10 0.020
AL1 plan-1 H4 0.020
AL1 plan-2 C19 0.020
AL1 plan-2 C20 0.020
AL1 plan-2 C18 0.020
AL1 plan-2 H19 0.020
AL1 plan-2 C21 0.020
AL1 plan-2 C22 0.020
AL1 plan-2 C17 0.020
AL1 plan-2 H20 0.020
AL1 plan-2 O23 0.020
AL1 plan-2 H22 0.020
AL1 plan-2 N8 0.020
AL1 plan-2 H18 0.020
AL1 plan-3 N21 0.020
AL1 plan-3 S1 0.020
AL1 plan-3 HNL1 0.020
AL1 plan-3 HNL2 0.020
AL1 plan-4 N8 0.020
AL1 plan-4 C9 0.020
AL1 plan-4 S7 0.020
AL1 plan-4 C17 0.020
# ------------------------------------------------------
|
