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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
APD APD '3-METHYLPHENYLALANINE ' non-polymer 25 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_APD
#
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
APD OXT O OC -0.500 0.000 0.000 0.000
APD C C C 0.000 -1.041 0.058 -0.691
APD O O OC -0.500 -0.991 -0.179 -1.918
APD CA C CH1 0.000 -2.355 0.414 -0.045
APD HA H H 0.000 -2.174 1.076 0.813
APD N N NH2 0.000 -3.210 1.102 -1.022
APD HN2 H H 0.000 -3.535 2.045 -0.843
APD HN1 H H 0.000 -3.481 0.638 -1.881
APD CB C CH2 0.000 -3.052 -0.860 0.433
APD HBC1 H H 0.000 -2.415 -1.372 1.157
APD HBC2 H H 0.000 -3.232 -1.517 -0.420
APD CG C CR6 0.000 -4.364 -0.504 1.080
APD CD2 C CR16 0.000 -4.419 -0.238 2.434
APD HD2 H H 0.000 -3.516 -0.281 3.031
APD CE2 C CR6 0.000 -5.625 0.083 3.028
APD C5 C CH3 0.000 -5.686 0.368 4.507
APD H5C3 H H 0.000 -4.762 0.777 4.826
APD H5C2 H H 0.000 -6.463 1.060 4.701
APD H5C1 H H 0.000 -5.874 -0.532 5.032
APD CZ C CR16 0.000 -6.775 0.149 2.264
APD HZ H H 0.000 -7.719 0.405 2.728
APD CE1 C CR16 0.000 -6.720 -0.112 0.908
APD HE1 H H 0.000 -7.621 -0.060 0.310
APD CD1 C CR16 0.000 -5.515 -0.439 0.316
APD HD1 H H 0.000 -5.471 -0.644 -0.746
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
APD OXT n/a C START
APD C OXT CA .
APD O C . .
APD CA C CB .
APD HA CA . .
APD N CA HN1 .
APD HN2 N . .
APD HN1 N . .
APD CB CA CG .
APD HBC1 CB . .
APD HBC2 CB . .
APD CG CB CD2 .
APD CD2 CG CE2 .
APD HD2 CD2 . .
APD CE2 CD2 CZ .
APD C5 CE2 H5C1 .
APD H5C3 C5 . .
APD H5C2 C5 . .
APD H5C1 C5 . .
APD CZ CE2 CE1 .
APD HZ CZ . .
APD CE1 CZ CD1 .
APD HE1 CE1 . .
APD CD1 CE1 HD1 .
APD HD1 CD1 . END
APD 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
APD O C deloc 1.250 0.020
APD CA C single 1.500 0.020
APD C OXT deloc 1.250 0.020
APD N CA single 1.450 0.020
APD CB CA single 1.524 0.020
APD HA CA single 1.099 0.020
APD HN1 N single 1.010 0.020
APD HN2 N single 1.010 0.020
APD CG CB single 1.511 0.020
APD HBC1 CB single 1.092 0.020
APD HBC2 CB single 1.092 0.020
APD CG CD1 double 1.390 0.020
APD CD2 CG single 1.390 0.020
APD CD1 CE1 single 1.390 0.020
APD HD1 CD1 single 1.083 0.020
APD CE2 CD2 double 1.390 0.020
APD HD2 CD2 single 1.083 0.020
APD CE1 CZ double 1.390 0.020
APD HE1 CE1 single 1.083 0.020
APD CZ CE2 single 1.390 0.020
APD C5 CE2 single 1.506 0.020
APD HZ CZ single 1.083 0.020
APD H5C1 C5 single 1.059 0.020
APD H5C2 C5 single 1.059 0.020
APD H5C3 C5 single 1.059 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
APD OXT C O 123.000 3.000
APD OXT C CA 118.500 3.000
APD O C CA 118.500 3.000
APD C CA HA 108.810 3.000
APD C CA N 109.470 3.000
APD C CA CB 109.470 3.000
APD HA CA N 109.470 3.000
APD HA CA CB 108.340 3.000
APD N CA CB 109.470 3.000
APD CA N HN2 120.000 3.000
APD CA N HN1 120.000 3.000
APD HN2 N HN1 120.000 3.000
APD CA CB HBC1 109.470 3.000
APD CA CB HBC2 109.470 3.000
APD CA CB CG 109.470 3.000
APD HBC1 CB HBC2 107.900 3.000
APD HBC1 CB CG 109.470 3.000
APD HBC2 CB CG 109.470 3.000
APD CB CG CD2 120.000 3.000
APD CB CG CD1 120.000 3.000
APD CD2 CG CD1 120.000 3.000
APD CG CD2 HD2 120.000 3.000
APD CG CD2 CE2 120.000 3.000
APD HD2 CD2 CE2 120.000 3.000
APD CD2 CE2 C5 120.000 3.000
APD CD2 CE2 CZ 120.000 3.000
APD C5 CE2 CZ 120.000 3.000
APD CE2 C5 H5C3 109.470 3.000
APD CE2 C5 H5C2 109.470 3.000
APD CE2 C5 H5C1 109.470 3.000
APD H5C3 C5 H5C2 109.470 3.000
APD H5C3 C5 H5C1 109.470 3.000
APD H5C2 C5 H5C1 109.470 3.000
APD CE2 CZ HZ 120.000 3.000
APD CE2 CZ CE1 120.000 3.000
APD HZ CZ CE1 120.000 3.000
APD CZ CE1 HE1 120.000 3.000
APD CZ CE1 CD1 120.000 3.000
APD HE1 CE1 CD1 120.000 3.000
APD CE1 CD1 HD1 120.000 3.000
APD CE1 CD1 CG 120.000 3.000
APD 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
APD var_1 OXT C CA CB -90.053 20.000 3
APD var_2 C CA N HN1 60.028 20.000 1
APD var_3 C CA CB CG 179.920 20.000 3
APD var_4 CA CB CG CD2 -89.763 20.000 2
APD CONST_1 CB CG CD1 CE1 180.000 0.000 0
APD CONST_2 CB CG CD2 CE2 180.000 0.000 0
APD CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
APD var_5 CD2 CE2 C5 H5C1 -90.283 20.000 1
APD CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
APD CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
APD 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
APD chir_01 CA C N CB 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
APD plan-1 C 0.020
APD plan-1 O 0.020
APD plan-1 CA 0.020
APD plan-1 OXT 0.020
APD plan-2 N 0.020
APD plan-2 CA 0.020
APD plan-2 HN1 0.020
APD plan-2 HN2 0.020
APD plan-3 CG 0.020
APD plan-3 CB 0.020
APD plan-3 CD1 0.020
APD plan-3 CD2 0.020
APD plan-3 CE1 0.020
APD plan-3 CE2 0.020
APD plan-3 CZ 0.020
APD plan-3 HD1 0.020
APD plan-3 HD2 0.020
APD plan-3 HE1 0.020
APD plan-3 C5 0.020
APD plan-3 HZ 0.020
# ------------------------------------------------------
|
