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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
AL8 AL8 '(R)-3,4-DIHYDRO-2-(3-METHOXYPHENYL)-' non-polymer 42 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AL8
#
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
AL8 O4B O OS 0.000 0.000 0.000 0.000
AL8 S7 S ST 0.000 -1.329 0.321 0.385
AL8 O3B O OS 0.000 -1.847 1.628 0.588
AL8 C6 C CR5 0.000 -2.389 -0.458 -0.776
AL8 S2 S S2 0.000 -2.735 -0.033 -2.453
AL8 C5 C CR5 0.000 -3.135 -1.570 -0.539
AL8 C10 C CH1 0.000 -3.147 -2.238 0.827
AL8 H10 H H 0.000 -4.000 -1.854 1.404
AL8 N15 N NH1 0.000 -3.308 -3.686 0.647
AL8 HNF H H 0.000 -2.990 -4.236 -0.138
AL8 C16 C CH3 0.000 -4.023 -4.182 1.831
AL8 H163 H H 0.000 -3.428 -4.033 2.696
AL8 H162 H H 0.000 -4.938 -3.658 1.941
AL8 H161 H H 0.000 -4.224 -5.217 1.719
AL8 C4 C CR15 0.000 -3.896 -2.028 -1.620
AL8 H4 H H 0.000 -4.509 -2.914 -1.511
AL8 C3 C CR5 0.000 -3.868 -1.370 -2.801
AL8 S1 S ST 0.000 -4.726 -1.736 -4.296
AL8 O1A O OS 0.000 -3.980 -1.114 -5.332
AL8 O2A O OS 0.000 -5.045 -3.120 -4.230
AL8 N21 N NH2 0.000 -6.176 -0.938 -4.242
AL8 HNL2 H H 0.000 -6.427 -0.364 -3.439
AL8 HNL1 H H 0.000 -6.841 -1.009 -5.012
AL8 N8 N N 0.000 -1.636 -0.535 1.796
AL8 C9 C CH2 0.000 -1.870 -1.979 1.610
AL8 H92 H H 0.000 -1.943 -2.447 2.594
AL8 H91 H H 0.000 -1.019 -2.401 1.070
AL8 C17 C CR6 0.000 -1.665 0.075 3.052
AL8 C18 C CR16 0.000 -0.535 0.721 3.538
AL8 H18 H H 0.000 0.369 0.752 2.943
AL8 C19 C CR16 0.000 -0.565 1.324 4.781
AL8 H19 H H 0.000 0.316 1.828 5.159
AL8 C22 C CR16 0.000 -2.823 0.041 3.814
AL8 H22 H H 0.000 -3.708 -0.454 3.433
AL8 C21 C CR6 0.000 -2.847 0.641 5.062
AL8 C20 C CR16 0.000 -1.717 1.285 5.544
AL8 H20 H H 0.000 -1.737 1.757 6.518
AL8 O23 O O2 0.000 -3.979 0.604 5.814
AL8 C24 C CH3 0.000 -3.694 1.305 7.026
AL8 H243 H H 0.000 -2.894 0.829 7.530
AL8 H242 H H 0.000 -3.425 2.305 6.802
AL8 H241 H H 0.000 -4.553 1.302 7.646
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
AL8 O4B n/a S7 START
AL8 S7 O4B N8 .
AL8 O3B S7 . .
AL8 C6 S7 C5 .
AL8 S2 C6 . .
AL8 C5 C6 C4 .
AL8 C10 C5 N15 .
AL8 H10 C10 . .
AL8 N15 C10 C16 .
AL8 HNF N15 . .
AL8 C16 N15 H161 .
AL8 H163 C16 . .
AL8 H162 C16 . .
AL8 H161 C16 . .
AL8 C4 C5 C3 .
AL8 H4 C4 . .
AL8 C3 C4 S1 .
AL8 S1 C3 N21 .
AL8 O1A S1 . .
AL8 O2A S1 . .
AL8 N21 S1 HNL1 .
AL8 HNL2 N21 . .
AL8 HNL1 N21 . .
AL8 N8 S7 C17 .
AL8 C9 N8 H91 .
AL8 H92 C9 . .
AL8 H91 C9 . .
AL8 C17 N8 C22 .
AL8 C18 C17 C19 .
AL8 H18 C18 . .
AL8 C19 C18 H19 .
AL8 H19 C19 . .
AL8 C22 C17 C21 .
AL8 H22 C22 . .
AL8 C21 C22 O23 .
AL8 C20 C21 H20 .
AL8 H20 C20 . .
AL8 O23 C21 C24 .
AL8 C24 O23 H241 .
AL8 H243 C24 . .
AL8 H242 C24 . .
AL8 H241 C24 . END
AL8 C3 S2 . ADD
AL8 C9 C10 . ADD
AL8 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
AL8 S1 C3 single 1.645 0.020
AL8 C3 S2 single 1.745 0.020
AL8 C3 C4 double 1.387 0.020
AL8 C9 C10 single 1.524 0.020
AL8 C9 N8 single 1.455 0.020
AL8 H91 C9 single 1.092 0.020
AL8 H92 C9 single 1.092 0.020
AL8 C10 C5 single 1.480 0.020
AL8 N15 C10 single 1.450 0.020
AL8 H10 C10 single 1.099 0.020
AL8 C16 N15 single 1.450 0.020
AL8 H161 C16 single 1.059 0.020
AL8 H162 C16 single 1.059 0.020
AL8 H163 C16 single 1.059 0.020
AL8 C19 C20 double 1.390 0.020
AL8 C19 C18 single 1.390 0.020
AL8 H19 C19 single 1.083 0.020
AL8 C20 C21 single 1.390 0.020
AL8 H20 C20 single 1.083 0.020
AL8 C21 C22 double 1.390 0.020
AL8 O23 C21 single 1.370 0.020
AL8 C22 C17 single 1.390 0.020
AL8 H22 C22 single 1.083 0.020
AL8 C24 O23 single 1.426 0.020
AL8 H241 C24 single 1.059 0.020
AL8 H242 C24 single 1.059 0.020
AL8 H243 C24 single 1.059 0.020
AL8 N21 S1 single 1.600 0.020
AL8 HNL1 N21 single 1.010 0.020
AL8 HNL2 N21 single 1.010 0.020
AL8 O1A S1 double 1.436 0.020
AL8 O2A S1 double 1.436 0.020
AL8 S2 C6 single 1.745 0.020
AL8 C5 C6 double 1.490 0.020
AL8 C6 S7 single 1.645 0.020
AL8 C4 C5 single 1.387 0.020
AL8 H4 C4 single 1.083 0.020
AL8 N8 S7 single 1.520 0.020
AL8 C17 N8 single 1.400 0.020
AL8 O3B S7 double 1.436 0.020
AL8 S7 O4B double 1.436 0.020
AL8 HNF N15 single 1.010 0.020
AL8 C18 C17 double 1.390 0.020
AL8 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
AL8 O4B S7 O3B 109.500 3.000
AL8 O4B S7 C6 109.500 3.000
AL8 O4B S7 N8 109.500 3.000
AL8 O3B S7 C6 109.500 3.000
AL8 O3B S7 N8 109.500 3.000
AL8 C6 S7 N8 109.500 3.000
AL8 S7 C6 S2 108.000 3.000
AL8 S7 C6 C5 108.000 3.000
AL8 S2 C6 C5 108.000 3.000
AL8 C6 S2 C3 97.446 3.000
AL8 C6 C5 C10 126.000 3.000
AL8 C6 C5 C4 108.000 3.000
AL8 C10 C5 C4 108.000 3.000
AL8 C5 C10 H10 109.470 3.000
AL8 C5 C10 N15 109.470 3.000
AL8 C5 C10 C9 109.470 3.000
AL8 H10 C10 N15 108.550 3.000
AL8 H10 C10 C9 108.340 3.000
AL8 N15 C10 C9 110.000 3.000
AL8 C10 N15 HNF 118.500 3.000
AL8 C10 N15 C16 120.000 3.000
AL8 HNF N15 C16 118.500 3.000
AL8 N15 C16 H163 109.470 3.000
AL8 N15 C16 H162 109.470 3.000
AL8 N15 C16 H161 109.470 3.000
AL8 H163 C16 H162 109.470 3.000
AL8 H163 C16 H161 109.470 3.000
AL8 H162 C16 H161 109.470 3.000
AL8 C5 C4 H4 126.000 3.000
AL8 C5 C4 C3 108.000 3.000
AL8 H4 C4 C3 126.000 3.000
AL8 C4 C3 S1 108.000 3.000
AL8 C4 C3 S2 108.000 3.000
AL8 S1 C3 S2 108.000 3.000
AL8 C3 S1 O1A 109.500 3.000
AL8 C3 S1 O2A 109.500 3.000
AL8 C3 S1 N21 109.500 3.000
AL8 O1A S1 O2A 109.500 3.000
AL8 O1A S1 N21 109.500 3.000
AL8 O2A S1 N21 109.500 3.000
AL8 S1 N21 HNL2 120.000 3.000
AL8 S1 N21 HNL1 120.000 3.000
AL8 HNL2 N21 HNL1 120.000 3.000
AL8 S7 N8 C9 120.000 3.000
AL8 S7 N8 C17 120.000 3.000
AL8 C9 N8 C17 120.000 3.000
AL8 N8 C9 H92 109.470 3.000
AL8 N8 C9 H91 109.470 3.000
AL8 N8 C9 C10 105.000 3.000
AL8 H92 C9 H91 107.900 3.000
AL8 H92 C9 C10 109.470 3.000
AL8 H91 C9 C10 109.470 3.000
AL8 N8 C17 C18 120.000 3.000
AL8 N8 C17 C22 120.000 3.000
AL8 C18 C17 C22 120.000 3.000
AL8 C17 C18 H18 120.000 3.000
AL8 C17 C18 C19 120.000 3.000
AL8 H18 C18 C19 120.000 3.000
AL8 C18 C19 H19 120.000 3.000
AL8 C18 C19 C20 120.000 3.000
AL8 H19 C19 C20 120.000 3.000
AL8 C17 C22 H22 120.000 3.000
AL8 C17 C22 C21 120.000 3.000
AL8 H22 C22 C21 120.000 3.000
AL8 C22 C21 C20 120.000 3.000
AL8 C22 C21 O23 120.000 3.000
AL8 C20 C21 O23 120.000 3.000
AL8 C21 C20 H20 120.000 3.000
AL8 C21 C20 C19 120.000 3.000
AL8 H20 C20 C19 120.000 3.000
AL8 C21 O23 C24 120.000 3.000
AL8 O23 C24 H243 109.470 3.000
AL8 O23 C24 H242 109.470 3.000
AL8 O23 C24 H241 109.470 3.000
AL8 H243 C24 H242 109.470 3.000
AL8 H243 C24 H241 109.470 3.000
AL8 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
AL8 var_1 O4B S7 C6 C5 120.000 20.000 1
AL8 CONST_1 S7 C6 S2 C3 180.000 0.000 0
AL8 CONST_2 S7 C6 C5 C4 180.000 0.000 0
AL8 var_2 C6 C5 C10 N15 -150.000 20.000 1
AL8 var_3 C5 C10 N15 C16 -149.725 20.000 3
AL8 var_4 C10 N15 C16 H161 176.187 20.000 1
AL8 CONST_3 C6 C5 C4 C3 0.000 0.000 0
AL8 CONST_4 C5 C4 C3 S1 180.000 0.000 0
AL8 CONST_5 C4 C3 S2 C6 0.000 0.000 0
AL8 var_5 C4 C3 S1 N21 90.008 20.000 1
AL8 var_6 C3 S1 N21 HNL1 -179.979 20.000 1
AL8 var_7 O4B S7 N8 C17 120.000 20.000 1
AL8 var_8 S7 N8 C9 C10 -60.000 20.000 1
AL8 var_9 N8 C9 C10 C5 60.000 20.000 3
AL8 var_10 S7 N8 C17 C22 119.312 20.000 1
AL8 CONST_6 N8 C17 C18 C19 180.000 0.000 0
AL8 CONST_7 C17 C18 C19 C20 0.000 0.000 0
AL8 CONST_8 C18 C19 C20 C21 0.000 0.000 0
AL8 CONST_9 N8 C17 C22 C21 180.000 0.000 0
AL8 CONST_10 C17 C22 C21 O23 180.000 0.000 0
AL8 CONST_11 C22 C21 C20 C19 0.000 0.000 0
AL8 var_11 C22 C21 O23 C24 -179.716 20.000 1
AL8 var_12 C21 O23 C24 H241 179.978 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
AL8 chir_01 C10 C9 C5 N15 negativ
AL8 chir_02 S1 C3 N21 O1A negativ
AL8 chir_03 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
AL8 plan-1 C3 0.020
AL8 plan-1 S1 0.020
AL8 plan-1 S2 0.020
AL8 plan-1 C4 0.020
AL8 plan-1 C6 0.020
AL8 plan-1 C5 0.020
AL8 plan-1 S7 0.020
AL8 plan-1 C10 0.020
AL8 plan-1 H4 0.020
AL8 plan-2 C19 0.020
AL8 plan-2 C20 0.020
AL8 plan-2 C18 0.020
AL8 plan-2 H19 0.020
AL8 plan-2 C21 0.020
AL8 plan-2 C22 0.020
AL8 plan-2 C17 0.020
AL8 plan-2 H20 0.020
AL8 plan-2 O23 0.020
AL8 plan-2 H22 0.020
AL8 plan-2 N8 0.020
AL8 plan-2 H18 0.020
AL8 plan-3 N21 0.020
AL8 plan-3 S1 0.020
AL8 plan-3 HNL1 0.020
AL8 plan-3 HNL2 0.020
AL8 plan-4 N8 0.020
AL8 plan-4 C9 0.020
AL8 plan-4 S7 0.020
AL8 plan-4 C17 0.020
AL8 plan-5 N15 0.020
AL8 plan-5 C10 0.020
AL8 plan-5 C16 0.020
AL8 plan-5 HNF 0.020
# ------------------------------------------------------
|
