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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
DHR DHR '(2S)-HYDROXY(4-HYDROXYPHENYL)ETHANEN' non-polymer 18 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DHR
#
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
DHR N2 N NS 0.000 0.000 0.000 0.000
DHR C2 C CSP 0.000 -0.846 0.538 -0.534
DHR C1 C CH1 0.000 -1.940 1.236 -1.227
DHR H1 H H 0.000 -2.600 0.499 -1.706
DHR O1 O OH1 0.000 -2.689 2.002 -0.282
DHR HO1 H H 0.000 -2.108 2.650 0.139
DHR C3 C CR6 0.000 -1.366 2.153 -2.277
DHR C8 C CR16 0.000 -1.055 3.460 -1.953
DHR H8 H H 0.000 -1.227 3.825 -0.948
DHR C7 C CR16 0.000 -0.524 4.302 -2.912
DHR H7 H H 0.000 -0.272 5.324 -2.657
DHR C6 C CR6 0.000 -0.315 3.836 -4.202
DHR O6 O OH1 0.000 0.202 4.664 -5.148
DHR H6 H H 0.000 -0.518 5.122 -5.603
DHR C5 C CR16 0.000 -0.634 2.527 -4.524
DHR H5 H H 0.000 -0.471 2.161 -5.531
DHR C4 C CR16 0.000 -1.160 1.688 -3.560
DHR H4 H H 0.000 -1.411 0.665 -3.812
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
DHR N2 n/a C2 START
DHR C2 N2 C1 .
DHR C1 C2 C3 .
DHR H1 C1 . .
DHR O1 C1 HO1 .
DHR HO1 O1 . .
DHR C3 C1 C8 .
DHR C8 C3 C7 .
DHR H8 C8 . .
DHR C7 C8 C6 .
DHR H7 C7 . .
DHR C6 C7 C5 .
DHR O6 C6 H6 .
DHR H6 O6 . .
DHR C5 C6 C4 .
DHR H5 C5 . .
DHR C4 C5 H4 .
DHR H4 C4 . END
DHR C3 C4 . 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
DHR C2 N2 triple 1.158 0.020
DHR C1 C2 single 1.470 0.020
DHR C3 C4 double 1.390 0.020
DHR C8 C3 single 1.390 0.020
DHR C3 C1 single 1.480 0.020
DHR C4 C5 single 1.390 0.020
DHR H4 C4 single 1.083 0.020
DHR C7 C8 double 1.390 0.020
DHR H8 C8 single 1.083 0.020
DHR C6 C7 single 1.390 0.020
DHR H7 C7 single 1.083 0.020
DHR C5 C6 double 1.390 0.020
DHR H5 C5 single 1.083 0.020
DHR O6 C6 single 1.362 0.020
DHR H6 O6 single 0.967 0.020
DHR O1 C1 single 1.432 0.020
DHR H1 C1 single 1.099 0.020
DHR HO1 O1 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
DHR N2 C2 C1 180.000 3.000
DHR C2 C1 H1 109.500 3.000
DHR C2 C1 O1 109.500 3.000
DHR C2 C1 C3 109.500 3.000
DHR H1 C1 O1 109.470 3.000
DHR H1 C1 C3 109.470 3.000
DHR O1 C1 C3 109.470 3.000
DHR C1 O1 HO1 109.470 3.000
DHR C1 C3 C8 120.000 3.000
DHR C1 C3 C4 120.000 3.000
DHR C8 C3 C4 120.000 3.000
DHR C3 C8 H8 120.000 3.000
DHR C3 C8 C7 120.000 3.000
DHR H8 C8 C7 120.000 3.000
DHR C8 C7 H7 120.000 3.000
DHR C8 C7 C6 120.000 3.000
DHR H7 C7 C6 120.000 3.000
DHR C7 C6 O6 120.000 3.000
DHR C7 C6 C5 120.000 3.000
DHR O6 C6 C5 120.000 3.000
DHR C6 O6 H6 109.470 3.000
DHR C6 C5 H5 120.000 3.000
DHR C6 C5 C4 120.000 3.000
DHR H5 C5 C4 120.000 3.000
DHR C5 C4 H4 120.000 3.000
DHR C5 C4 C3 120.000 3.000
DHR H4 C4 C3 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
DHR var_1 N2 C2 C1 C3 -18.194 20.000 1
DHR var_2 C2 C1 O1 HO1 59.980 20.000 1
DHR var_3 C2 C1 C3 C8 -90.338 20.000 1
DHR CONST_1 C1 C3 C4 C5 180.000 0.000 0
DHR CONST_2 C1 C3 C8 C7 180.000 0.000 0
DHR CONST_3 C3 C8 C7 C6 0.000 0.000 0
DHR CONST_4 C8 C7 C6 C5 0.000 0.000 0
DHR var_4 C7 C6 O6 H6 -89.998 20.000 1
DHR CONST_5 C7 C6 C5 C4 0.000 0.000 0
DHR CONST_6 C6 C5 C4 C3 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
DHR chir_01 C1 C2 C3 O1 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
DHR plan-1 C3 0.020
DHR plan-1 C4 0.020
DHR plan-1 C8 0.020
DHR plan-1 C1 0.020
DHR plan-1 C7 0.020
DHR plan-1 C5 0.020
DHR plan-1 C6 0.020
DHR plan-1 H4 0.020
DHR plan-1 H8 0.020
DHR plan-1 H7 0.020
DHR plan-1 H5 0.020
DHR plan-1 O6 0.020
# ------------------------------------------------------
|
