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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
DPH DPH 'DEAMINO-METHYL-PHENYLALANINE ' non-polymer 23 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DPH
#
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
DPH OXT O OC -0.500 0.000 0.000 0.000
DPH C C C 0.000 -1.119 -0.553 0.090
DPH O O OC -0.500 -1.241 -1.614 0.740
DPH CA C CH1 0.000 -2.320 0.061 -0.583
DPH HA H H 0.000 -2.489 1.070 -0.183
DPH CM C CH3 0.000 -2.070 0.145 -2.091
DPH HM3 H H 0.000 -1.907 -0.827 -2.478
DPH HM2 H H 0.000 -2.913 0.577 -2.566
DPH HM1 H H 0.000 -1.217 0.745 -2.275
DPH CB C CH2 0.000 -3.552 -0.806 -0.318
DPH HB1 H H 0.000 -3.729 -0.867 0.757
DPH HB2 H H 0.000 -3.383 -1.809 -0.716
DPH CG C CR6 0.000 -4.750 -0.193 -0.992
DPH CD2 C CR16 0.000 -5.537 0.716 -0.311
DPH HD2 H H 0.000 -5.293 0.985 0.710
DPH CE2 C CR16 0.000 -6.635 1.282 -0.930
DPH HE2 H H 0.000 -7.247 2.000 -0.397
DPH CZ C CR16 0.000 -6.953 0.932 -2.228
DPH HZ H H 0.000 -7.816 1.373 -2.712
DPH CE1 C CR16 0.000 -6.170 0.020 -2.909
DPH HE1 H H 0.000 -6.419 -0.254 -3.927
DPH CD1 C CR16 0.000 -5.069 -0.544 -2.290
DPH HD1 H H 0.000 -4.457 -1.260 -2.823
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
DPH OXT n/a C START
DPH C OXT CA .
DPH O C . .
DPH CA C CB .
DPH HA CA . .
DPH CM CA HM1 .
DPH HM3 CM . .
DPH HM2 CM . .
DPH HM1 CM . .
DPH CB CA CG .
DPH HB1 CB . .
DPH HB2 CB . .
DPH CG CB CD2 .
DPH CD2 CG CE2 .
DPH HD2 CD2 . .
DPH CE2 CD2 CZ .
DPH HE2 CE2 . .
DPH CZ CE2 CE1 .
DPH HZ CZ . .
DPH CE1 CZ CD1 .
DPH HE1 CE1 . .
DPH CD1 CE1 HD1 .
DPH HD1 CD1 . END
DPH 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
DPH CM CA single 1.524 0.020
DPH HM1 CM single 1.059 0.020
DPH HM2 CM single 1.059 0.020
DPH HM3 CM single 1.059 0.020
DPH CB CA single 1.524 0.020
DPH CA C single 1.500 0.020
DPH HA CA single 1.099 0.020
DPH CG CB single 1.511 0.020
DPH HB1 CB single 1.092 0.020
DPH HB2 CB single 1.092 0.020
DPH CG CD1 double 1.390 0.020
DPH CD2 CG single 1.390 0.020
DPH CD1 CE1 single 1.390 0.020
DPH HD1 CD1 single 1.083 0.020
DPH CE2 CD2 double 1.390 0.020
DPH HD2 CD2 single 1.083 0.020
DPH CE1 CZ double 1.390 0.020
DPH HE1 CE1 single 1.083 0.020
DPH CZ CE2 single 1.390 0.020
DPH HE2 CE2 single 1.083 0.020
DPH HZ CZ single 1.083 0.020
DPH O C deloc 1.250 0.020
DPH C OXT deloc 1.250 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
DPH OXT C O 123.000 3.000
DPH OXT C CA 118.500 3.000
DPH O C CA 118.500 3.000
DPH C CA HA 108.810 3.000
DPH C CA CM 109.470 3.000
DPH C CA CB 109.470 3.000
DPH HA CA CM 108.340 3.000
DPH HA CA CB 108.340 3.000
DPH CM CA CB 111.000 3.000
DPH CA CM HM3 109.470 3.000
DPH CA CM HM2 109.470 3.000
DPH CA CM HM1 109.470 3.000
DPH HM3 CM HM2 109.470 3.000
DPH HM3 CM HM1 109.470 3.000
DPH HM2 CM HM1 109.470 3.000
DPH CA CB HB1 109.470 3.000
DPH CA CB HB2 109.470 3.000
DPH CA CB CG 109.470 3.000
DPH HB1 CB HB2 107.900 3.000
DPH HB1 CB CG 109.470 3.000
DPH HB2 CB CG 109.470 3.000
DPH CB CG CD2 120.000 3.000
DPH CB CG CD1 120.000 3.000
DPH CD2 CG CD1 120.000 3.000
DPH CG CD2 HD2 120.000 3.000
DPH CG CD2 CE2 120.000 3.000
DPH HD2 CD2 CE2 120.000 3.000
DPH CD2 CE2 HE2 120.000 3.000
DPH CD2 CE2 CZ 120.000 3.000
DPH HE2 CE2 CZ 120.000 3.000
DPH CE2 CZ HZ 120.000 3.000
DPH CE2 CZ CE1 120.000 3.000
DPH HZ CZ CE1 120.000 3.000
DPH CZ CE1 HE1 120.000 3.000
DPH CZ CE1 CD1 120.000 3.000
DPH HE1 CE1 CD1 120.000 3.000
DPH CE1 CD1 HD1 120.000 3.000
DPH CE1 CD1 CG 120.000 3.000
DPH 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
DPH var_1 OXT C CA CB -179.983 20.000 3
DPH var_2 C CA CM HM1 -59.981 20.000 3
DPH var_3 C CA CB CG -179.963 20.000 3
DPH var_4 CA CB CG CD2 -90.327 20.000 2
DPH CONST_1 CB CG CD1 CE1 180.000 0.000 0
DPH CONST_2 CB CG CD2 CE2 180.000 0.000 0
DPH CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
DPH CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
DPH CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
DPH 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
DPH chir_01 CA CM CB C 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
DPH plan-1 CG 0.020
DPH plan-1 CB 0.020
DPH plan-1 CD1 0.020
DPH plan-1 CD2 0.020
DPH plan-1 CE1 0.020
DPH plan-1 CE2 0.020
DPH plan-1 CZ 0.020
DPH plan-1 HD1 0.020
DPH plan-1 HD2 0.020
DPH plan-1 HE1 0.020
DPH plan-1 HE2 0.020
DPH plan-1 HZ 0.020
DPH plan-2 C 0.020
DPH plan-2 CA 0.020
DPH plan-2 O 0.020
DPH plan-2 OXT 0.020
# ------------------------------------------------------
|
