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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
ALE ALE 'L-EPINEPHRINE ' non-polymer 26 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ALE
#
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
ALE O3 O OH1 0.000 0.000 0.000 0.000
ALE HO3 H H 0.000 0.042 -0.771 -0.582
ALE C7 C CH1 0.000 -1.283 0.052 0.627
ALE H7 H H 0.000 -1.332 0.929 1.288
ALE C8 C CH2 0.000 -1.500 -1.218 1.449
ALE H81 H H 0.000 -1.453 -2.089 0.791
ALE H82 H H 0.000 -2.482 -1.178 1.926
ALE N1 N NH1 0.000 -0.457 -1.322 2.477
ALE HN1 H H 0.000 0.297 -0.671 2.638
ALE C9 C CH3 0.000 -0.724 -2.558 3.225
ALE H93 H H 0.000 -1.685 -2.506 3.670
ALE H92 H H 0.000 -0.687 -3.389 2.568
ALE H91 H H 0.000 0.006 -2.680 3.985
ALE C1 C CR6 0.000 -2.354 0.159 -0.428
ALE C6 C CR16 0.000 -3.535 0.820 -0.147
ALE H6 H H 0.000 -3.689 1.260 0.830
ALE C5 C CR16 0.000 -4.519 0.920 -1.112
ALE H5 H H 0.000 -5.444 1.438 -0.889
ALE C4 C CR6 0.000 -4.323 0.359 -2.363
ALE O2 O OH1 0.000 -5.292 0.457 -3.313
ALE HO2 H H 0.000 -5.154 1.262 -3.832
ALE C3 C CR6 0.000 -3.135 -0.305 -2.645
ALE O1 O OH1 0.000 -2.938 -0.858 -3.872
ALE HO1 H H 0.000 -2.524 -0.208 -4.456
ALE C2 C CR16 0.000 -2.150 -0.399 -1.675
ALE H2 H H 0.000 -1.221 -0.910 -1.895
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
ALE O3 n/a C7 START
ALE HO3 O3 . .
ALE C7 O3 C1 .
ALE H7 C7 . .
ALE C8 C7 N1 .
ALE H81 C8 . .
ALE H82 C8 . .
ALE N1 C8 C9 .
ALE HN1 N1 . .
ALE C9 N1 H91 .
ALE H93 C9 . .
ALE H92 C9 . .
ALE H91 C9 . .
ALE C1 C7 C6 .
ALE C6 C1 C5 .
ALE H6 C6 . .
ALE C5 C6 C4 .
ALE H5 C5 . .
ALE C4 C5 C3 .
ALE O2 C4 HO2 .
ALE HO2 O2 . .
ALE C3 C4 C2 .
ALE O1 C3 HO1 .
ALE HO1 O1 . .
ALE C2 C3 H2 .
ALE H2 C2 . END
ALE C1 C2 . 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
ALE C1 C2 double 1.390 0.020
ALE C1 C7 single 1.480 0.020
ALE C6 C1 single 1.390 0.020
ALE C2 C3 single 1.390 0.020
ALE H2 C2 single 1.083 0.020
ALE C3 C4 double 1.487 0.020
ALE O1 C3 single 1.362 0.020
ALE C4 C5 single 1.390 0.020
ALE O2 C4 single 1.362 0.020
ALE C5 C6 double 1.390 0.020
ALE H5 C5 single 1.083 0.020
ALE C7 O3 single 1.432 0.020
ALE C8 C7 single 1.524 0.020
ALE H7 C7 single 1.099 0.020
ALE H6 C6 single 1.083 0.020
ALE HO1 O1 single 0.967 0.020
ALE HO2 O2 single 0.967 0.020
ALE HO3 O3 single 0.967 0.020
ALE N1 C8 single 1.450 0.020
ALE H81 C8 single 1.092 0.020
ALE H82 C8 single 1.092 0.020
ALE C9 N1 single 1.450 0.020
ALE HN1 N1 single 1.010 0.020
ALE H91 C9 single 1.059 0.020
ALE H92 C9 single 1.059 0.020
ALE H93 C9 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
ALE HO3 O3 C7 109.470 3.000
ALE O3 C7 H7 109.470 3.000
ALE O3 C7 C8 109.470 3.000
ALE O3 C7 C1 109.470 3.000
ALE H7 C7 C8 108.340 3.000
ALE H7 C7 C1 109.470 3.000
ALE C8 C7 C1 109.470 3.000
ALE C7 C8 H81 109.470 3.000
ALE C7 C8 H82 109.470 3.000
ALE C7 C8 N1 110.000 3.000
ALE H81 C8 H82 107.900 3.000
ALE H81 C8 N1 109.470 3.000
ALE H82 C8 N1 109.470 3.000
ALE C8 N1 HN1 118.500 3.000
ALE C8 N1 C9 120.000 3.000
ALE HN1 N1 C9 118.500 3.000
ALE N1 C9 H93 109.470 3.000
ALE N1 C9 H92 109.470 3.000
ALE N1 C9 H91 109.470 3.000
ALE H93 C9 H92 109.470 3.000
ALE H93 C9 H91 109.470 3.000
ALE H92 C9 H91 109.470 3.000
ALE C7 C1 C6 120.000 3.000
ALE C7 C1 C2 120.000 3.000
ALE C6 C1 C2 120.000 3.000
ALE C1 C6 H6 120.000 3.000
ALE C1 C6 C5 120.000 3.000
ALE H6 C6 C5 120.000 3.000
ALE C6 C5 H5 120.000 3.000
ALE C6 C5 C4 120.000 3.000
ALE H5 C5 C4 120.000 3.000
ALE C5 C4 O2 120.000 3.000
ALE C5 C4 C3 120.000 3.000
ALE O2 C4 C3 120.000 3.000
ALE C4 O2 HO2 109.470 3.000
ALE C4 C3 O1 120.000 3.000
ALE C4 C3 C2 120.000 3.000
ALE O1 C3 C2 120.000 3.000
ALE C3 O1 HO1 109.470 3.000
ALE C3 C2 H2 120.000 3.000
ALE C3 C2 C1 120.000 3.000
ALE H2 C2 C1 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
ALE var_1 HO3 O3 C7 C1 -60.009 20.000 1
ALE var_2 O3 C7 C8 N1 59.998 20.000 3
ALE var_3 C7 C8 N1 C9 -179.984 20.000 3
ALE var_4 C8 N1 C9 H91 179.988 20.000 1
ALE var_5 O3 C7 C1 C6 -149.985 20.000 1
ALE CONST_1 C7 C1 C2 C3 180.000 0.000 0
ALE CONST_2 C7 C1 C6 C5 180.000 0.000 0
ALE CONST_3 C1 C6 C5 C4 0.000 0.000 0
ALE CONST_4 C6 C5 C4 C3 0.000 0.000 0
ALE var_6 C5 C4 O2 HO2 90.030 20.000 1
ALE CONST_5 C5 C4 C3 C2 0.000 0.000 0
ALE var_7 C4 C3 O1 HO1 89.996 20.000 1
ALE CONST_6 C4 C3 C2 C1 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
ALE chir_01 C7 C1 O3 C8 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
ALE plan-1 C1 0.020
ALE plan-1 C2 0.020
ALE plan-1 C7 0.020
ALE plan-1 C6 0.020
ALE plan-1 C3 0.020
ALE plan-1 C4 0.020
ALE plan-1 C5 0.020
ALE plan-1 H2 0.020
ALE plan-1 O1 0.020
ALE plan-1 O2 0.020
ALE plan-1 H5 0.020
ALE plan-1 H6 0.020
ALE plan-2 N1 0.020
ALE plan-2 C8 0.020
ALE plan-2 C9 0.020
ALE plan-2 HN1 0.020
# ------------------------------------------------------
|
