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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
HEF HEF '1-(2-HYDROXYETHYLOXYMETHYL)-6-PHENYL' non-polymer 37 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HEF
#
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
HEF O4 O O 0.000 0.000 0.000 0.000
HEF C4 C CR6 0.000 -1.199 -0.194 -0.115
HEF N3 N NR16 0.000 -1.648 -1.260 -0.806
HEF HN3 H H 0.000 -0.969 -1.916 -1.241
HEF C2 C CR6 0.000 -2.968 -1.482 -0.939
HEF O2 O O 0.000 -3.353 -2.447 -1.571
HEF C5 C CR6 0.000 -2.116 0.685 0.479
HEF CM5 C CH3 0.000 -1.634 1.879 1.259
HEF HM53 H H 0.000 -2.002 2.766 0.811
HEF HM52 H H 0.000 -1.987 1.816 2.256
HEF HM51 H H 0.000 -0.576 1.897 1.260
HEF C6 C CR6 0.000 -3.456 0.445 0.334
HEF N1 N NR6 0.000 -3.870 -0.651 -0.384
HEF CM C CH2 0.000 -5.301 -0.918 -0.545
HEF HM1 H H 0.000 -5.806 -0.781 0.414
HEF HM2 H H 0.000 -5.444 -1.945 -0.887
HEF OM O O2 0.000 -5.849 -0.014 -1.507
HEF CE1 C CH2 0.000 -5.728 -0.645 -2.782
HEF HE11 H H 0.000 -6.280 -1.587 -2.775
HEF HE12 H H 0.000 -4.675 -0.844 -2.991
HEF CE2 C CH2 0.000 -6.299 0.274 -3.863
HEF HE21 H H 0.000 -7.353 0.472 -3.653
HEF HE22 H H 0.000 -6.208 -0.209 -4.838
HEF OE O OH1 0.000 -5.575 1.505 -3.871
HEF HOE H H 0.000 -5.935 2.087 -4.553
HEF "S'" S S2 0.000 -4.636 1.532 1.059
HEF "C1'" C CR6 0.000 -5.258 0.495 2.341
HEF "C6'" C CR16 0.000 -4.671 -0.739 2.585
HEF "H6'" H H 0.000 -3.833 -1.068 1.983
HEF "C5'" C CR16 0.000 -5.156 -1.546 3.595
HEF "H5'" H H 0.000 -4.692 -2.504 3.793
HEF "C4'" C CR16 0.000 -6.236 -1.131 4.354
HEF "H4'" H H 0.000 -6.618 -1.768 5.142
HEF "C3'" C CR16 0.000 -6.827 0.094 4.110
HEF "H3'" H H 0.000 -7.672 0.416 4.707
HEF "C2'" C CR16 0.000 -6.342 0.908 3.106
HEF "H2'" H H 0.000 -6.806 1.868 2.915
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
HEF O4 n/a C4 START
HEF C4 O4 C5 .
HEF N3 C4 C2 .
HEF HN3 N3 . .
HEF C2 N3 O2 .
HEF O2 C2 . .
HEF C5 C4 C6 .
HEF CM5 C5 HM51 .
HEF HM53 CM5 . .
HEF HM52 CM5 . .
HEF HM51 CM5 . .
HEF C6 C5 "S'" .
HEF N1 C6 CM .
HEF CM N1 OM .
HEF HM1 CM . .
HEF HM2 CM . .
HEF OM CM CE1 .
HEF CE1 OM CE2 .
HEF HE11 CE1 . .
HEF HE12 CE1 . .
HEF CE2 CE1 OE .
HEF HE21 CE2 . .
HEF HE22 CE2 . .
HEF OE CE2 HOE .
HEF HOE OE . .
HEF "S'" C6 "C1'" .
HEF "C1'" "S'" "C6'" .
HEF "C6'" "C1'" "C5'" .
HEF "H6'" "C6'" . .
HEF "C5'" "C6'" "C4'" .
HEF "H5'" "C5'" . .
HEF "C4'" "C5'" "C3'" .
HEF "H4'" "C4'" . .
HEF "C3'" "C4'" "C2'" .
HEF "H3'" "C3'" . .
HEF "C2'" "C3'" "H2'" .
HEF "H2'" "C2'" . END
HEF N1 C2 . ADD
HEF "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
HEF N1 C2 single 1.410 0.020
HEF N1 C6 single 1.410 0.020
HEF CM N1 single 1.465 0.020
HEF O2 C2 double 1.250 0.020
HEF C2 N3 single 1.337 0.020
HEF N3 C4 single 1.337 0.020
HEF HN3 N3 single 1.040 0.020
HEF C4 O4 double 1.250 0.020
HEF C5 C4 single 1.487 0.020
HEF C6 C5 double 1.487 0.020
HEF CM5 C5 single 1.506 0.020
HEF "S'" C6 single 1.695 0.020
HEF HM51 CM5 single 1.059 0.020
HEF HM52 CM5 single 1.059 0.020
HEF HM53 CM5 single 1.059 0.020
HEF OM CM single 1.426 0.020
HEF HM1 CM single 1.092 0.020
HEF HM2 CM single 1.092 0.020
HEF CE1 OM single 1.426 0.020
HEF CE2 CE1 single 1.524 0.020
HEF HE11 CE1 single 1.092 0.020
HEF HE12 CE1 single 1.092 0.020
HEF OE CE2 single 1.432 0.020
HEF HE21 CE2 single 1.092 0.020
HEF HE22 CE2 single 1.092 0.020
HEF HOE OE single 0.967 0.020
HEF "C1'" "S'" single 1.695 0.020
HEF "C1'" "C2'" double 1.390 0.020
HEF "C6'" "C1'" single 1.390 0.020
HEF "C2'" "C3'" single 1.390 0.020
HEF "H2'" "C2'" single 1.083 0.020
HEF "C3'" "C4'" double 1.390 0.020
HEF "H3'" "C3'" single 1.083 0.020
HEF "C4'" "C5'" single 1.390 0.020
HEF "H4'" "C4'" single 1.083 0.020
HEF "C5'" "C6'" double 1.390 0.020
HEF "H5'" "C5'" single 1.083 0.020
HEF "H6'" "C6'" 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
HEF O4 C4 N3 120.000 3.000
HEF O4 C4 C5 120.000 3.000
HEF N3 C4 C5 120.000 3.000
HEF C4 N3 HN3 120.000 3.000
HEF C4 N3 C2 120.000 3.000
HEF HN3 N3 C2 120.000 3.000
HEF N3 C2 O2 120.000 3.000
HEF N3 C2 N1 120.000 3.000
HEF O2 C2 N1 120.000 3.000
HEF C4 C5 CM5 120.000 3.000
HEF C4 C5 C6 120.000 3.000
HEF CM5 C5 C6 120.000 3.000
HEF C5 CM5 HM53 109.470 3.000
HEF C5 CM5 HM52 109.470 3.000
HEF C5 CM5 HM51 109.470 3.000
HEF HM53 CM5 HM52 109.470 3.000
HEF HM53 CM5 HM51 109.470 3.000
HEF HM52 CM5 HM51 109.470 3.000
HEF C5 C6 N1 120.000 3.000
HEF C5 C6 "S'" 120.000 3.000
HEF N1 C6 "S'" 120.000 3.000
HEF C6 N1 CM 120.000 3.000
HEF C6 N1 C2 120.000 3.000
HEF CM N1 C2 120.000 3.000
HEF N1 CM HM1 109.470 3.000
HEF N1 CM HM2 109.470 3.000
HEF N1 CM OM 109.500 3.000
HEF HM1 CM HM2 107.900 3.000
HEF HM1 CM OM 109.470 3.000
HEF HM2 CM OM 109.470 3.000
HEF CM OM CE1 111.800 3.000
HEF OM CE1 HE11 109.470 3.000
HEF OM CE1 HE12 109.470 3.000
HEF OM CE1 CE2 109.470 3.000
HEF HE11 CE1 HE12 107.900 3.000
HEF HE11 CE1 CE2 109.470 3.000
HEF HE12 CE1 CE2 109.470 3.000
HEF CE1 CE2 HE21 109.470 3.000
HEF CE1 CE2 HE22 109.470 3.000
HEF CE1 CE2 OE 109.470 3.000
HEF HE21 CE2 HE22 107.900 3.000
HEF HE21 CE2 OE 109.470 3.000
HEF HE22 CE2 OE 109.470 3.000
HEF CE2 OE HOE 109.470 3.000
HEF C6 "S'" "C1'" 99.963 3.000
HEF "S'" "C1'" "C6'" 120.000 3.000
HEF "S'" "C1'" "C2'" 120.000 3.000
HEF "C6'" "C1'" "C2'" 120.000 3.000
HEF "C1'" "C6'" "H6'" 120.000 3.000
HEF "C1'" "C6'" "C5'" 120.000 3.000
HEF "H6'" "C6'" "C5'" 120.000 3.000
HEF "C6'" "C5'" "H5'" 120.000 3.000
HEF "C6'" "C5'" "C4'" 120.000 3.000
HEF "H5'" "C5'" "C4'" 120.000 3.000
HEF "C5'" "C4'" "H4'" 120.000 3.000
HEF "C5'" "C4'" "C3'" 120.000 3.000
HEF "H4'" "C4'" "C3'" 120.000 3.000
HEF "C4'" "C3'" "H3'" 120.000 3.000
HEF "C4'" "C3'" "C2'" 120.000 3.000
HEF "H3'" "C3'" "C2'" 120.000 3.000
HEF "C3'" "C2'" "H2'" 120.000 3.000
HEF "C3'" "C2'" "C1'" 120.000 3.000
HEF "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
HEF CONST_1 O4 C4 N3 C2 180.000 0.000 0
HEF CONST_2 C4 N3 C2 O2 180.000 0.000 0
HEF CONST_3 O4 C4 C5 C6 180.000 0.000 0
HEF var_1 C4 C5 CM5 HM51 -0.306 20.000 1
HEF CONST_4 C4 C5 C6 "S'" 180.000 0.000 0
HEF CONST_5 C5 C6 N1 CM 180.000 0.000 0
HEF CONST_6 C6 N1 C2 N3 0.000 0.000 0
HEF var_2 C6 N1 CM OM 75.602 20.000 1
HEF var_3 N1 CM OM CE1 89.980 20.000 1
HEF var_4 CM OM CE1 CE2 179.973 20.000 1
HEF var_5 OM CE1 CE2 OE 60.021 20.000 3
HEF var_6 CE1 CE2 OE HOE -180.000 20.000 1
HEF var_7 C5 C6 "S'" "C1'" -109.496 20.000 1
HEF var_8 C6 "S'" "C1'" "C6'" 6.437 20.000 1
HEF CONST_7 "S'" "C1'" "C2'" "C3'" 180.000 0.000 0
HEF CONST_8 "S'" "C1'" "C6'" "C5'" 180.000 0.000 0
HEF CONST_9 "C1'" "C6'" "C5'" "C4'" 0.000 0.000 0
HEF CONST_10 "C6'" "C5'" "C4'" "C3'" 0.000 0.000 0
HEF CONST_11 "C5'" "C4'" "C3'" "C2'" 0.000 0.000 0
HEF CONST_12 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0
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
HEF plan-1 N1 0.020
HEF plan-1 C2 0.020
HEF plan-1 C6 0.020
HEF plan-1 CM 0.020
HEF plan-1 N3 0.020
HEF plan-1 C4 0.020
HEF plan-1 C5 0.020
HEF plan-1 O2 0.020
HEF plan-1 HN3 0.020
HEF plan-1 O4 0.020
HEF plan-1 CM5 0.020
HEF plan-1 "S'" 0.020
HEF plan-2 "C1'" 0.020
HEF plan-2 "S'" 0.020
HEF plan-2 "C2'" 0.020
HEF plan-2 "C6'" 0.020
HEF plan-2 "C3'" 0.020
HEF plan-2 "C4'" 0.020
HEF plan-2 "C5'" 0.020
HEF plan-2 "H2'" 0.020
HEF plan-2 "H3'" 0.020
HEF plan-2 "H4'" 0.020
HEF plan-2 "H5'" 0.020
HEF plan-2 "H6'" 0.020
# ------------------------------------------------------
|
