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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
HLE HLE '3-FORMYL-2-HYDROXY-5-METHYL-HEXANOIC' non-polymer 28 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_HLE
#
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
HLE O2 O O 0.000 0.000 0.000 0.000
HLE C2 C C 0.000 -0.867 0.563 0.632
HLE N N NH1 0.000 -0.596 1.053 1.858
HLE HN H H 0.000 -1.319 1.523 2.385
HLE OH O OH1 0.000 0.701 0.909 2.407
HLE HO H H 0.000 0.903 1.259 3.290
HLE C1 C CH1 0.000 -2.248 0.718 0.048
HLE H1 H H 0.000 -2.495 1.786 -0.032
HLE O3 O OH1 0.000 -2.285 0.122 -1.250
HLE HO3 H H 0.000 -2.067 -0.817 -1.179
HLE CA C CH1 0.000 -3.265 0.026 0.956
HLE HA H H 0.000 -3.236 0.483 1.955
HLE C C C1 0.000 -2.926 -1.439 1.064
HLE H H H 0.000 -2.984 -2.071 0.194
HLE O O O 0.000 -2.590 -1.903 2.127
HLE CB C CH2 0.000 -4.667 0.181 0.363
HLE HB1 H H 0.000 -4.721 -0.355 -0.586
HLE HB2 H H 0.000 -4.874 1.240 0.194
HLE CG C CH1 0.000 -5.699 -0.393 1.334
HLE HG H H 0.000 -5.429 -1.428 1.585
HLE CD2 C CH3 0.000 -7.082 -0.372 0.682
HLE HD23 H H 0.000 -7.045 -0.884 -0.245
HLE HD22 H H 0.000 -7.782 -0.848 1.319
HLE HD21 H H 0.000 -7.381 0.631 0.517
HLE CD1 C CH3 0.000 -5.724 0.451 2.609
HLE HD13 H H 0.000 -4.766 0.437 3.062
HLE HD12 H H 0.000 -5.985 1.449 2.369
HLE HD11 H H 0.000 -6.438 0.054 3.283
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
HLE O2 n/a C2 START
HLE C2 O2 C1 .
HLE N C2 OH .
HLE HN N . .
HLE OH N HO .
HLE HO OH . .
HLE C1 C2 CA .
HLE H1 C1 . .
HLE O3 C1 HO3 .
HLE HO3 O3 . .
HLE CA C1 CB .
HLE HA CA . .
HLE C CA O .
HLE H C . .
HLE O C . .
HLE CB CA CG .
HLE HB1 CB . .
HLE HB2 CB . .
HLE CG CB CD1 .
HLE HG CG . .
HLE CD2 CG HD21 .
HLE HD23 CD2 . .
HLE HD22 CD2 . .
HLE HD21 CD2 . .
HLE CD1 CG HD11 .
HLE HD13 CD1 . .
HLE HD12 CD1 . .
HLE HD11 CD1 . END
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
HLE OH N single 1.392 0.020
HLE N C2 single 1.330 0.020
HLE HN N single 1.010 0.020
HLE HO OH single 0.967 0.020
HLE CB CA single 1.524 0.020
HLE C CA single 1.510 0.020
HLE CA C1 single 1.524 0.020
HLE HA CA single 1.099 0.020
HLE CG CB single 1.524 0.020
HLE HB1 CB single 1.092 0.020
HLE HB2 CB single 1.092 0.020
HLE CD1 CG single 1.524 0.020
HLE CD2 CG single 1.524 0.020
HLE HG CG single 1.099 0.020
HLE HD11 CD1 single 1.059 0.020
HLE HD12 CD1 single 1.059 0.020
HLE HD13 CD1 single 1.059 0.020
HLE HD21 CD2 single 1.059 0.020
HLE HD22 CD2 single 1.059 0.020
HLE HD23 CD2 single 1.059 0.020
HLE O C double 1.220 0.020
HLE H C single 1.077 0.020
HLE O3 C1 single 1.432 0.020
HLE C1 C2 single 1.500 0.020
HLE H1 C1 single 1.099 0.020
HLE HO3 O3 single 0.967 0.020
HLE C2 O2 double 1.220 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
HLE O2 C2 N 123.000 3.000
HLE O2 C2 C1 120.500 3.000
HLE N C2 C1 116.500 3.000
HLE C2 N HN 120.000 3.000
HLE C2 N OH 120.000 3.000
HLE HN N OH 120.200 3.000
HLE N OH HO 120.000 3.000
HLE C2 C1 H1 108.810 3.000
HLE C2 C1 O3 109.470 3.000
HLE C2 C1 CA 109.470 3.000
HLE H1 C1 O3 109.470 3.000
HLE H1 C1 CA 108.340 3.000
HLE O3 C1 CA 109.470 3.000
HLE C1 O3 HO3 109.470 3.000
HLE C1 CA HA 108.340 3.000
HLE C1 CA C 109.470 3.000
HLE C1 CA CB 111.000 3.000
HLE HA CA C 108.810 3.000
HLE HA CA CB 108.340 3.000
HLE C CA CB 109.470 3.000
HLE CA C H 120.000 3.000
HLE CA C O 120.500 3.000
HLE H C O 123.000 3.000
HLE CA CB HB1 109.470 3.000
HLE CA CB HB2 109.470 3.000
HLE CA CB CG 111.000 3.000
HLE HB1 CB HB2 107.900 3.000
HLE HB1 CB CG 109.470 3.000
HLE HB2 CB CG 109.470 3.000
HLE CB CG HG 108.340 3.000
HLE CB CG CD2 111.000 3.000
HLE CB CG CD1 111.000 3.000
HLE HG CG CD2 108.340 3.000
HLE HG CG CD1 108.340 3.000
HLE CD2 CG CD1 111.000 3.000
HLE CG CD2 HD23 109.470 3.000
HLE CG CD2 HD22 109.470 3.000
HLE CG CD2 HD21 109.470 3.000
HLE HD23 CD2 HD22 109.470 3.000
HLE HD23 CD2 HD21 109.470 3.000
HLE HD22 CD2 HD21 109.470 3.000
HLE CG CD1 HD13 109.470 3.000
HLE CG CD1 HD12 109.470 3.000
HLE CG CD1 HD11 109.470 3.000
HLE HD13 CD1 HD12 109.470 3.000
HLE HD13 CD1 HD11 109.470 3.000
HLE HD12 CD1 HD11 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
HLE CONST_1 O2 C2 N OH 0.000 0.000 0
HLE var_1 C2 N OH HO -179.975 20.000 1
HLE var_2 O2 C2 C1 CA 120.061 20.000 3
HLE var_3 C2 C1 O3 HO3 59.967 20.000 1
HLE var_4 C2 C1 CA CB -179.964 20.000 3
HLE var_5 C1 CA C O 115.029 20.000 1
HLE var_6 C1 CA CB CG -174.665 20.000 3
HLE var_7 CA CB CG CD1 65.849 20.000 3
HLE var_8 CB CG CD2 HD21 -64.985 20.000 3
HLE var_9 CB CG CD1 HD11 -179.934 20.000 3
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
HLE chir_01 CA CB C C1 negativ
HLE chir_02 CG CB CD1 CD2 negativ
HLE chir_03 C1 CA O3 C2 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
HLE plan-1 N 0.020
HLE plan-1 OH 0.020
HLE plan-1 C2 0.020
HLE plan-1 HN 0.020
HLE plan-2 C 0.020
HLE plan-2 CA 0.020
HLE plan-2 O 0.020
HLE plan-2 H 0.020
HLE plan-3 C2 0.020
HLE plan-3 N 0.020
HLE plan-3 C1 0.020
HLE plan-3 O2 0.020
HLE plan-3 HN 0.020
# ------------------------------------------------------
|
