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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
PDH PDH '(2S)-2-AMINO-3-PHENYL-1-PROPANOL ' non-polymer 24 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PDH
#
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
PDH O O OH1 0.000 0.000 0.000 0.000
PDH HO H H 0.000 0.786 -0.463 -0.319
PDH C C CH2 0.000 -1.120 -0.886 -0.036
PDH H1 H H 0.000 -0.920 -1.750 0.601
PDH H2 H H 0.000 -1.284 -1.222 -1.062
PDH CA C CH1 0.000 -2.365 -0.155 0.469
PDH HA H H 0.000 -2.565 0.714 -0.173
PDH N N NH2 0.000 -2.143 0.296 1.848
PDH H H H 0.000 -2.188 1.282 2.077
PDH HN H H 0.000 -1.943 -0.375 2.580
PDH CB C CH2 0.000 -3.565 -1.103 0.430
PDH HB1 H H 0.000 -3.365 -1.968 1.067
PDH HB2 H H 0.000 -3.730 -1.439 -0.596
PDH CG C CR6 0.000 -4.790 -0.384 0.928
PDH CD2 C CR16 0.000 -5.112 -0.413 2.271
PDH HD2 H H 0.000 -4.484 -0.956 2.966
PDH CE2 C CR16 0.000 -6.235 0.251 2.728
PDH HE2 H H 0.000 -6.482 0.234 3.782
PDH CZ C CR16 0.000 -7.042 0.937 1.839
PDH HZ H H 0.000 -7.924 1.454 2.196
PDH CE1 C CR16 0.000 -6.723 0.961 0.495
PDH HE1 H H 0.000 -7.355 1.498 -0.201
PDH CD1 C CR16 0.000 -5.598 0.301 0.039
PDH HD1 H H 0.000 -5.349 0.320 -1.015
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
PDH O n/a C START
PDH HO O . .
PDH C O CA .
PDH H1 C . .
PDH H2 C . .
PDH CA C CB .
PDH HA CA . .
PDH N CA HN .
PDH H N . .
PDH HN N . .
PDH CB CA CG .
PDH HB1 CB . .
PDH HB2 CB . .
PDH CG CB CD2 .
PDH CD2 CG CE2 .
PDH HD2 CD2 . .
PDH CE2 CD2 CZ .
PDH HE2 CE2 . .
PDH CZ CE2 CE1 .
PDH HZ CZ . .
PDH CE1 CZ CD1 .
PDH HE1 CE1 . .
PDH CD1 CE1 HD1 .
PDH HD1 CD1 . END
PDH CG CD1 . 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
PDH C O single 1.432 0.020
PDH CA C single 1.524 0.020
PDH H1 C single 1.092 0.020
PDH H2 C single 1.092 0.020
PDH HO O single 0.967 0.020
PDH N CA single 1.450 0.020
PDH CB CA single 1.524 0.020
PDH HA CA single 1.099 0.020
PDH HN N single 1.010 0.020
PDH H N single 1.010 0.020
PDH CG CB single 1.511 0.020
PDH HB1 CB single 1.092 0.020
PDH HB2 CB single 1.092 0.020
PDH CG CD1 double 1.390 0.020
PDH CD2 CG single 1.390 0.020
PDH CD1 CE1 single 1.390 0.020
PDH HD1 CD1 single 1.083 0.020
PDH CE2 CD2 double 1.390 0.020
PDH HD2 CD2 single 1.083 0.020
PDH CE1 CZ double 1.390 0.020
PDH HE1 CE1 single 1.083 0.020
PDH CZ CE2 single 1.390 0.020
PDH HE2 CE2 single 1.083 0.020
PDH HZ CZ 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
PDH HO O C 109.470 3.000
PDH O C H1 109.470 3.000
PDH O C H2 109.470 3.000
PDH O C CA 109.470 3.000
PDH H1 C H2 107.900 3.000
PDH H1 C CA 109.470 3.000
PDH H2 C CA 109.470 3.000
PDH C CA HA 108.340 3.000
PDH C CA N 109.470 3.000
PDH C CA CB 109.470 3.000
PDH HA CA N 109.470 3.000
PDH HA CA CB 108.340 3.000
PDH N CA CB 109.470 3.000
PDH CA N H 120.000 3.000
PDH CA N HN 120.000 3.000
PDH H N HN 120.000 3.000
PDH CA CB HB1 109.470 3.000
PDH CA CB HB2 109.470 3.000
PDH CA CB CG 109.470 3.000
PDH HB1 CB HB2 107.900 3.000
PDH HB1 CB CG 109.470 3.000
PDH HB2 CB CG 109.470 3.000
PDH CB CG CD2 120.000 3.000
PDH CB CG CD1 120.000 3.000
PDH CD2 CG CD1 120.000 3.000
PDH CG CD2 HD2 120.000 3.000
PDH CG CD2 CE2 120.000 3.000
PDH HD2 CD2 CE2 120.000 3.000
PDH CD2 CE2 HE2 120.000 3.000
PDH CD2 CE2 CZ 120.000 3.000
PDH HE2 CE2 CZ 120.000 3.000
PDH CE2 CZ HZ 120.000 3.000
PDH CE2 CZ CE1 120.000 3.000
PDH HZ CZ CE1 120.000 3.000
PDH CZ CE1 HE1 120.000 3.000
PDH CZ CE1 CD1 120.000 3.000
PDH HE1 CE1 CD1 120.000 3.000
PDH CE1 CD1 HD1 120.000 3.000
PDH CE1 CD1 CG 120.000 3.000
PDH HD1 CD1 CG 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
PDH var_1 HO O C CA 179.951 20.000 1
PDH var_2 O C CA CB 179.984 20.000 3
PDH var_3 C CA N HN -59.988 20.000 1
PDH var_4 C CA CB CG 179.999 20.000 3
PDH var_5 CA CB CG CD2 -90.282 20.000 2
PDH CONST_1 CB CG CD1 CE1 180.000 0.000 0
PDH CONST_2 CB CG CD2 CE2 180.000 0.000 0
PDH CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
PDH CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
PDH CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
PDH CONST_6 CZ CE1 CD1 CG 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
PDH chir_01 CA C N CB 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
PDH plan-1 N 0.020
PDH plan-1 CA 0.020
PDH plan-1 HN 0.020
PDH plan-1 H 0.020
PDH plan-2 CG 0.020
PDH plan-2 CB 0.020
PDH plan-2 CD1 0.020
PDH plan-2 CD2 0.020
PDH plan-2 CE1 0.020
PDH plan-2 CE2 0.020
PDH plan-2 CZ 0.020
PDH plan-2 HD1 0.020
PDH plan-2 HD2 0.020
PDH plan-2 HE1 0.020
PDH plan-2 HE2 0.020
PDH plan-2 HZ 0.020
# ------------------------------------------------------
|
