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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
LED LED '(4R)-5-OXO-L-LEUCINE ' peptide 20 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LED
#
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
LED N N NH2 0.000 0.000 0.000 0.000
LED HN1 H H 0.000 0.328 -0.415 0.864
LED HN2 H H 0.000 0.505 -0.177 -0.860
LED CA C CH1 0.000 -1.196 0.850 -0.005
LED HA H H 0.000 -0.913 1.884 -0.246
LED CB C CH2 0.000 -2.204 0.333 -1.043
LED HBC1 H H 0.000 -3.067 0.999 -0.978
LED HBC2 H H 0.000 -2.490 -0.666 -0.708
LED CG C CH1 0.000 -1.715 0.265 -2.502
LED HG H H 0.000 -0.765 -0.288 -2.488
LED CD1 C CH3 0.000 -2.655 -0.512 -3.416
LED HD13 H H 0.000 -3.475 -0.875 -2.852
LED HD12 H H 0.000 -3.010 0.127 -4.183
LED HD11 H H 0.000 -2.135 -1.327 -3.847
LED CD2 C C1 0.000 -1.401 1.648 -3.043
LED HD2 H H 0.000 -0.977 1.715 -4.031
LED OE O O 0.000 -1.596 2.694 -2.433
LED C C C 0.000 -1.751 0.788 1.406
LED O O OC -0.500 -1.295 0.064 2.319
LED OXT O OC -0.500 -2.741 1.535 1.569
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
LED N n/a CA START
LED HN1 N . .
LED HN2 N . .
LED CA N C .
LED HA CA . .
LED CB CA CG .
LED HBC1 CB . .
LED HBC2 CB . .
LED CG CB CD2 .
LED HG CG . .
LED CD1 CG HD11 .
LED HD13 CD1 . .
LED HD12 CD1 . .
LED HD11 CD1 . .
LED CD2 CG OE .
LED HD2 CD2 . .
LED OE CD2 . .
LED C CA . END
LED O C . .
LED OXT C . .
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
LED CA N single 1.450 0.020
LED CB CA single 1.524 0.020
LED C CA single 1.500 0.020
LED HA CA single 1.099 0.020
LED CG CB single 1.524 0.020
LED HBC1 CB single 1.092 0.020
LED HBC2 CB single 1.092 0.020
LED CD1 CG single 1.524 0.020
LED CD2 CG single 1.510 0.020
LED HG CG single 1.099 0.020
LED HD11 CD1 single 1.059 0.020
LED HD12 CD1 single 1.059 0.020
LED HD13 CD1 single 1.059 0.020
LED OE CD2 double 1.220 0.020
LED HD2 CD2 single 1.077 0.020
LED O C deloc 1.250 0.020
LED OXT C deloc 1.250 0.020
LED HN1 N single 1.010 0.020
LED HN2 N single 1.010 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
LED HN1 N HN2 120.000 3.000
LED HN1 N CA 120.000 3.000
LED HN2 N CA 120.000 3.000
LED N CA HA 109.470 3.000
LED N CA CB 109.470 3.000
LED N CA C 109.470 3.000
LED HA CA CB 108.340 3.000
LED HA CA C 108.810 3.000
LED CB CA C 109.470 3.000
LED CA CB HBC1 109.470 3.000
LED CA CB HBC2 109.470 3.000
LED CA CB CG 111.000 3.000
LED HBC1 CB HBC2 107.900 3.000
LED HBC1 CB CG 109.470 3.000
LED HBC2 CB CG 109.470 3.000
LED CB CG HG 108.340 3.000
LED CB CG CD1 111.000 3.000
LED CB CG CD2 109.470 3.000
LED HG CG CD1 108.340 3.000
LED HG CG CD2 108.810 3.000
LED CD1 CG CD2 109.470 3.000
LED CG CD1 HD13 109.470 3.000
LED CG CD1 HD12 109.470 3.000
LED CG CD1 HD11 109.470 3.000
LED HD13 CD1 HD12 109.470 3.000
LED HD13 CD1 HD11 109.470 3.000
LED HD12 CD1 HD11 109.470 3.000
LED CG CD2 HD2 120.000 3.000
LED CG CD2 OE 120.500 3.000
LED HD2 CD2 OE 123.000 3.000
LED CA C O 118.500 3.000
LED CA C OXT 118.500 3.000
LED O C OXT 123.000 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
LED var_1 HN2 N CA C 175.000 20.000 1
LED var_2 N CA CB CG -58.946 20.000 3
LED var_3 CA CB CG CD2 -64.117 20.000 3
LED var_4 CB CG CD1 HD11 -120.855 20.000 3
LED var_5 CB CG CD2 OE -4.666 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
LED chir_01 CA N CB C negativ
LED chir_02 CG CB CD1 CD2 negativ
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
LED plan-1 N 0.020
LED plan-1 CA 0.020
LED plan-1 HN1 0.020
LED plan-1 HN2 0.020
LED plan-2 CD2 0.020
LED plan-2 CG 0.020
LED plan-2 OE 0.020
LED plan-2 HD2 0.020
LED plan-3 C 0.020
LED plan-3 CA 0.020
LED plan-3 O 0.020
LED plan-3 OXT 0.020
# ------------------------------------------------------
|
