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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
PHK PHK '(2R,3S)-3-AMINO-1-CHLORO-4-PHENYL-BU' non-polymer 27 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PHK
#
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
PHK CL CL CL 0.000 0.000 0.000 0.000
PHK C1 C CH2 0.000 -1.666 0.078 0.685
PHK H11 H H 0.000 -1.776 0.994 1.270
PHK H12 H H 0.000 -1.835 -0.787 1.331
PHK C C CH1 0.000 -2.687 0.073 -0.454
PHK H H H 0.000 -2.517 -0.803 -1.095
PHK O O OH1 0.000 -2.541 1.265 -1.228
PHK H9 H H 0.000 -2.692 2.036 -0.664
PHK CA C CH1 0.000 -4.100 0.013 0.129
PHK H8 H H 0.000 -4.212 -0.904 0.725
PHK N N NH2 0.000 -4.328 1.185 0.986
PHK H14 H H 0.000 -5.130 1.785 0.830
PHK H13 H H 0.000 -3.685 1.402 1.738
PHK CB C CH2 0.000 -5.122 0.009 -1.011
PHK H6 H H 0.000 -4.898 -0.810 -1.697
PHK H7 H H 0.000 -5.070 0.958 -1.548
PHK CG C CR6 0.000 -6.506 -0.174 -0.444
PHK CD2 C CR16 0.000 -7.027 -1.445 -0.288
PHK H5 H H 0.000 -6.442 -2.310 -0.577
PHK CE2 C CR16 0.000 -8.295 -1.613 0.236
PHK H4 H H 0.000 -8.701 -2.609 0.365
PHK CZ C CR16 0.000 -9.046 -0.510 0.596
PHK H3 H H 0.000 -10.040 -0.641 1.003
PHK CE1 C CR16 0.000 -8.527 0.761 0.435
PHK H2 H H 0.000 -9.116 1.626 0.717
PHK CD1 C CR16 0.000 -7.258 0.930 -0.084
PHK H1 H H 0.000 -6.852 1.926 -0.209
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
PHK CL n/a C1 START
PHK C1 CL C .
PHK H11 C1 . .
PHK H12 C1 . .
PHK C C1 CA .
PHK H C . .
PHK O C H9 .
PHK H9 O . .
PHK CA C CB .
PHK H8 CA . .
PHK N CA H13 .
PHK H14 N . .
PHK H13 N . .
PHK CB CA CG .
PHK H6 CB . .
PHK H7 CB . .
PHK CG CB CD2 .
PHK CD2 CG CE2 .
PHK H5 CD2 . .
PHK CE2 CD2 CZ .
PHK H4 CE2 . .
PHK CZ CE2 CE1 .
PHK H3 CZ . .
PHK CE1 CZ CD1 .
PHK H2 CE1 . .
PHK CD1 CE1 H1 .
PHK H1 CD1 . END
PHK 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
PHK CG CB single 1.511 0.020
PHK CB CA single 1.524 0.020
PHK H6 CB single 1.092 0.020
PHK H7 CB single 1.092 0.020
PHK CG CD1 double 1.390 0.020
PHK CD2 CG single 1.390 0.020
PHK CD1 CE1 single 1.390 0.020
PHK H1 CD1 single 1.083 0.020
PHK CE2 CD2 double 1.390 0.020
PHK H5 CD2 single 1.083 0.020
PHK CE1 CZ double 1.390 0.020
PHK H2 CE1 single 1.083 0.020
PHK CZ CE2 single 1.390 0.020
PHK H4 CE2 single 1.083 0.020
PHK H3 CZ single 1.083 0.020
PHK O C single 1.432 0.020
PHK H9 O single 0.967 0.020
PHK C1 CL single 1.790 0.020
PHK C C1 single 1.524 0.020
PHK H11 C1 single 1.092 0.020
PHK H12 C1 single 1.092 0.020
PHK CA C single 1.524 0.020
PHK H C single 1.099 0.020
PHK N CA single 1.450 0.020
PHK H13 N single 1.010 0.020
PHK H14 N single 1.010 0.020
PHK H8 CA single 1.099 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
PHK CL C1 H11 109.500 3.000
PHK CL C1 H12 109.500 3.000
PHK CL C1 C 109.500 3.000
PHK H11 C1 H12 107.900 3.000
PHK H11 C1 C 109.470 3.000
PHK H12 C1 C 109.470 3.000
PHK C1 C H 108.340 3.000
PHK C1 C O 109.470 3.000
PHK C1 C CA 111.000 3.000
PHK H C O 109.470 3.000
PHK H C CA 108.340 3.000
PHK O C CA 109.470 3.000
PHK C O H9 109.470 3.000
PHK C CA H8 108.340 3.000
PHK C CA N 109.470 3.000
PHK C CA CB 111.000 3.000
PHK H8 CA N 109.470 3.000
PHK H8 CA CB 108.340 3.000
PHK N CA CB 109.470 3.000
PHK CA N H14 120.000 3.000
PHK CA N H13 120.000 3.000
PHK H14 N H13 120.000 3.000
PHK CA CB H6 109.470 3.000
PHK CA CB H7 109.470 3.000
PHK CA CB CG 109.470 3.000
PHK H6 CB H7 107.900 3.000
PHK H6 CB CG 109.470 3.000
PHK H7 CB CG 109.470 3.000
PHK CB CG CD2 120.000 3.000
PHK CB CG CD1 120.000 3.000
PHK CD2 CG CD1 120.000 3.000
PHK CG CD2 H5 120.000 3.000
PHK CG CD2 CE2 120.000 3.000
PHK H5 CD2 CE2 120.000 3.000
PHK CD2 CE2 H4 120.000 3.000
PHK CD2 CE2 CZ 120.000 3.000
PHK H4 CE2 CZ 120.000 3.000
PHK CE2 CZ H3 120.000 3.000
PHK CE2 CZ CE1 120.000 3.000
PHK H3 CZ CE1 120.000 3.000
PHK CZ CE1 H2 120.000 3.000
PHK CZ CE1 CD1 120.000 3.000
PHK H2 CE1 CD1 120.000 3.000
PHK CE1 CD1 H1 120.000 3.000
PHK CE1 CD1 CG 120.000 3.000
PHK H1 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
PHK var_1 CL C1 C CA 174.950 20.000 3
PHK var_2 C1 C O H9 -60.036 20.000 1
PHK var_3 C1 C CA CB 179.962 20.000 3
PHK var_4 C CA N H13 -53.788 20.000 1
PHK var_5 C CA CB CG 175.022 20.000 3
PHK var_6 CA CB CG CD2 -90.242 20.000 2
PHK CONST_1 CB CG CD1 CE1 180.000 0.000 0
PHK CONST_2 CB CG CD2 CE2 180.000 0.000 0
PHK CONST_3 CG CD2 CE2 CZ 0.000 0.000 0
PHK CONST_4 CD2 CE2 CZ CE1 0.000 0.000 0
PHK CONST_5 CE2 CZ CE1 CD1 0.000 0.000 0
PHK 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
PHK chir_01 C O C1 CA negativ
PHK chir_02 CA CB C N 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
PHK plan-1 CG 0.020
PHK plan-1 CB 0.020
PHK plan-1 CD1 0.020
PHK plan-1 CD2 0.020
PHK plan-1 CE1 0.020
PHK plan-1 CE2 0.020
PHK plan-1 CZ 0.020
PHK plan-1 H1 0.020
PHK plan-1 H5 0.020
PHK plan-1 H2 0.020
PHK plan-1 H4 0.020
PHK plan-1 H3 0.020
PHK plan-2 N 0.020
PHK plan-2 CA 0.020
PHK plan-2 H13 0.020
PHK plan-2 H14 0.020
# ------------------------------------------------------
|
