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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
ADH ADH '1-AMINO-2,3-DIHYDROXY-5-HYDROXYMETHY' non-polymer 24 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ADH
#
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
ADH O6 O OH1 0.000 0.000 0.000 0.000
ADH HO6 H H 0.000 0.960 -0.077 -0.081
ADH C6 C CH2 0.000 -0.595 -0.099 -1.295
ADH H61 H H 0.000 -0.341 -1.063 -1.739
ADH H62 H H 0.000 -0.217 0.705 -1.930
ADH C5 C C 0.000 -2.092 0.020 -1.171
ADH C7 C C1 0.000 -2.592 0.185 0.011
ADH H71 H H 0.000 -1.911 0.238 0.844
ADH C1 C CH1 0.000 -4.059 0.309 0.294
ADH H1 H H 0.000 -4.223 1.113 1.026
ADH N1 N NH2 0.000 -4.558 -0.958 0.843
ADH HN22 H H 0.000 -5.293 -1.468 0.366
ADH HN12 H H 0.000 -4.172 -1.330 1.702
ADH C4 C CH2 0.000 -2.911 -0.060 -2.426
ADH H41 H H 0.000 -2.521 -0.861 -3.057
ADH H42 H H 0.000 -2.840 0.890 -2.960
ADH C3 C CH1 0.000 -4.374 -0.346 -2.082
ADH H3 H H 0.000 -4.472 -1.376 -1.712
ADH O3 O OH1 0.000 -5.182 -0.175 -3.248
ADH HO3 H H 0.000 -4.888 -0.789 -3.936
ADH C2 C CH1 0.000 -4.815 0.636 -0.996
ADH H2 H H 0.000 -4.583 1.663 -1.310
ADH O2 O OH1 0.000 -6.221 0.508 -0.775
ADH HO2 H H 0.000 -6.497 1.129 -0.088
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
ADH O6 n/a C6 START
ADH HO6 O6 . .
ADH C6 O6 C5 .
ADH H61 C6 . .
ADH H62 C6 . .
ADH C5 C6 C4 .
ADH C7 C5 C1 .
ADH H71 C7 . .
ADH C1 C7 N1 .
ADH H1 C1 . .
ADH N1 C1 HN12 .
ADH HN22 N1 . .
ADH HN12 N1 . .
ADH C4 C5 C3 .
ADH H41 C4 . .
ADH H42 C4 . .
ADH C3 C4 C2 .
ADH H3 C3 . .
ADH O3 C3 HO3 .
ADH HO3 O3 . .
ADH C2 C3 O2 .
ADH H2 C2 . .
ADH O2 C2 HO2 .
ADH HO2 O2 . END
ADH 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
ADH C1 C2 single 1.524 0.020
ADH C1 C7 single 1.510 0.020
ADH N1 C1 single 1.450 0.020
ADH H1 C1 single 1.099 0.020
ADH C2 C3 single 1.524 0.020
ADH O2 C2 single 1.432 0.020
ADH H2 C2 single 1.099 0.020
ADH C3 C4 single 1.524 0.020
ADH O3 C3 single 1.432 0.020
ADH H3 C3 single 1.099 0.020
ADH C4 C5 single 1.510 0.020
ADH H41 C4 single 1.092 0.020
ADH H42 C4 single 1.092 0.020
ADH C5 C6 single 1.510 0.020
ADH C7 C5 double 1.340 0.020
ADH C6 O6 single 1.432 0.020
ADH H61 C6 single 1.092 0.020
ADH H62 C6 single 1.092 0.020
ADH H71 C7 single 1.077 0.020
ADH HN12 N1 single 1.010 0.020
ADH HN22 N1 single 1.010 0.020
ADH HO2 O2 single 0.967 0.020
ADH HO3 O3 single 0.967 0.020
ADH HO6 O6 single 0.967 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
ADH HO6 O6 C6 109.470 3.000
ADH O6 C6 H61 109.470 3.000
ADH O6 C6 H62 109.470 3.000
ADH O6 C6 C5 109.500 3.000
ADH H61 C6 H62 107.900 3.000
ADH H61 C6 C5 109.470 3.000
ADH H62 C6 C5 109.470 3.000
ADH C6 C5 C7 120.000 3.000
ADH C6 C5 C4 120.000 3.000
ADH C7 C5 C4 120.000 3.000
ADH C5 C7 H71 120.000 3.000
ADH C5 C7 C1 120.500 3.000
ADH H71 C7 C1 120.000 3.000
ADH C7 C1 H1 108.810 3.000
ADH C7 C1 N1 109.470 3.000
ADH C7 C1 C2 109.470 3.000
ADH H1 C1 N1 109.470 3.000
ADH H1 C1 C2 108.340 3.000
ADH N1 C1 C2 109.470 3.000
ADH C1 N1 HN22 120.000 3.000
ADH C1 N1 HN12 120.000 3.000
ADH HN22 N1 HN12 120.000 3.000
ADH C5 C4 H41 109.470 3.000
ADH C5 C4 H42 109.470 3.000
ADH C5 C4 C3 109.470 3.000
ADH H41 C4 H42 107.900 3.000
ADH H41 C4 C3 109.470 3.000
ADH H42 C4 C3 109.470 3.000
ADH C4 C3 H3 108.340 3.000
ADH C4 C3 O3 109.470 3.000
ADH C4 C3 C2 111.000 3.000
ADH H3 C3 O3 109.470 3.000
ADH H3 C3 C2 108.340 3.000
ADH O3 C3 C2 109.470 3.000
ADH C3 O3 HO3 109.470 3.000
ADH C3 C2 H2 108.340 3.000
ADH C3 C2 O2 109.470 3.000
ADH C3 C2 C1 111.000 3.000
ADH H2 C2 O2 109.470 3.000
ADH H2 C2 C1 108.340 3.000
ADH O2 C2 C1 109.470 3.000
ADH C2 O2 HO2 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
ADH var_1 HO6 O6 C6 C5 179.940 20.000 1
ADH var_2 O6 C6 C5 C4 -179.967 20.000 3
ADH var_3 C6 C5 C7 C1 180.000 20.000 1
ADH var_4 C5 C7 C1 N1 90.000 20.000 1
ADH var_5 C7 C1 C2 C3 60.000 20.000 3
ADH var_6 C7 C1 N1 HN12 59.681 20.000 1
ADH var_7 C6 C5 C4 C3 150.000 20.000 3
ADH var_8 C5 C4 C3 C2 60.000 20.000 3
ADH var_9 C4 C3 O3 HO3 60.063 20.000 1
ADH var_10 C4 C3 C2 O2 180.000 20.000 3
ADH var_11 C3 C2 O2 HO2 -179.997 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
ADH chir_01 C1 C2 C7 N1 positiv
ADH chir_02 C2 C1 C3 O2 negativ
ADH chir_03 C3 C2 C4 O3 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
ADH plan-1 C5 0.020
ADH plan-1 C4 0.020
ADH plan-1 C6 0.020
ADH plan-1 C7 0.020
ADH plan-1 H71 0.020
ADH plan-2 C7 0.020
ADH plan-2 C1 0.020
ADH plan-2 C5 0.020
ADH plan-2 H71 0.020
ADH plan-3 N1 0.020
ADH plan-3 C1 0.020
ADH plan-3 HN12 0.020
ADH plan-3 HN22 0.020
# ------------------------------------------------------
|
