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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
PAL PAL 'N-(PHOSPHONACETYL)-L-ASPARTIC ACID ' non-polymer 24 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PAL
#
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
PAL O5 O OC -0.500 0.000 0.000 0.000
PAL C5 C C 0.000 -1.190 -0.378 -0.076
PAL O4 O OC -0.500 -1.545 -1.145 -0.999
PAL C3 C CH2 0.000 -2.197 0.090 0.942
PAL H31 H H 0.000 -2.262 1.180 0.914
PAL H32 H H 0.000 -1.881 -0.229 1.938
PAL C2 C CH1 0.000 -3.565 -0.512 0.622
PAL H2 H H 0.000 -3.498 -1.609 0.651
PAL C4 C C 0.000 -4.572 -0.045 1.641
PAL O3 O OC -0.500 -5.221 1.006 1.441
PAL O2 O OC -0.500 -4.758 -0.706 2.687
PAL N2 N NH1 0.000 -3.988 -0.085 -0.714
PAL HN2 H H 0.000 -3.688 0.808 -1.077
PAL C1 C C 0.000 -4.776 -0.882 -1.458
PAL O1 O O 0.000 -5.138 -1.956 -1.023
PAL C1P C CH2 0.000 -5.211 -0.442 -2.832
PAL H1P1 H H 0.000 -5.352 -1.319 -3.467
PAL H1P2 H H 0.000 -4.443 0.202 -3.266
PAL P P P 0.000 -6.779 0.480 -2.708
PAL O1P O O 0.000 -6.585 1.667 -1.849
PAL O3P O OH1 0.000 -7.909 -0.469 -2.066
PAL HOP3 H H 0.000 -8.157 -1.293 -2.509
PAL O2P O OH1 0.000 -7.243 0.950 -4.176
PAL HOP2 H H 0.000 -8.061 1.454 -4.287
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
PAL O5 n/a C5 START
PAL C5 O5 C3 .
PAL O4 C5 . .
PAL C3 C5 C2 .
PAL H31 C3 . .
PAL H32 C3 . .
PAL C2 C3 N2 .
PAL H2 C2 . .
PAL C4 C2 O2 .
PAL O3 C4 . .
PAL O2 C4 . .
PAL N2 C2 C1 .
PAL HN2 N2 . .
PAL C1 N2 C1P .
PAL O1 C1 . .
PAL C1P C1 P .
PAL H1P1 C1P . .
PAL H1P2 C1P . .
PAL P C1P O2P .
PAL O1P P . .
PAL O3P P HOP3 .
PAL HOP3 O3P . .
PAL O2P P HOP2 .
PAL HOP2 O2P . END
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
PAL O1P P double 1.480 0.020
PAL O2P P single 1.610 0.020
PAL O3P P single 1.610 0.020
PAL P C1P single 1.812 0.020
PAL HOP2 O2P single 0.967 0.020
PAL HOP3 O3P single 0.967 0.020
PAL C1P C1 single 1.510 0.020
PAL H1P1 C1P single 1.092 0.020
PAL H1P2 C1P single 1.092 0.020
PAL O1 C1 double 1.220 0.020
PAL C1 N2 single 1.330 0.020
PAL N2 C2 single 1.450 0.020
PAL HN2 N2 single 1.010 0.020
PAL C4 C2 single 1.500 0.020
PAL C2 C3 single 1.524 0.020
PAL H2 C2 single 1.099 0.020
PAL O2 C4 deloc 1.250 0.020
PAL O3 C4 deloc 1.250 0.020
PAL C3 C5 single 1.510 0.020
PAL H31 C3 single 1.092 0.020
PAL H32 C3 single 1.092 0.020
PAL O4 C5 deloc 1.250 0.020
PAL C5 O5 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
PAL O5 C5 O4 123.000 3.000
PAL O5 C5 C3 118.500 3.000
PAL O4 C5 C3 118.500 3.000
PAL C5 C3 H31 109.470 3.000
PAL C5 C3 H32 109.470 3.000
PAL C5 C3 C2 109.470 3.000
PAL H31 C3 H32 107.900 3.000
PAL H31 C3 C2 109.470 3.000
PAL H32 C3 C2 109.470 3.000
PAL C3 C2 H2 108.340 3.000
PAL C3 C2 C4 109.470 3.000
PAL C3 C2 N2 110.000 3.000
PAL H2 C2 C4 108.810 3.000
PAL H2 C2 N2 108.550 3.000
PAL C4 C2 N2 111.600 3.000
PAL C2 C4 O3 118.500 3.000
PAL C2 C4 O2 118.500 3.000
PAL O3 C4 O2 123.000 3.000
PAL C2 N2 HN2 118.500 3.000
PAL C2 N2 C1 121.500 3.000
PAL HN2 N2 C1 120.000 3.000
PAL N2 C1 O1 123.000 3.000
PAL N2 C1 C1P 116.500 3.000
PAL O1 C1 C1P 120.500 3.000
PAL C1 C1P H1P1 109.470 3.000
PAL C1 C1P H1P2 109.470 3.000
PAL C1 C1P P 109.500 3.000
PAL H1P1 C1P H1P2 107.900 3.000
PAL H1P1 C1P P 109.500 3.000
PAL H1P2 C1P P 109.500 3.000
PAL C1P P O1P 109.500 3.000
PAL C1P P O3P 109.500 3.000
PAL C1P P O2P 109.500 3.000
PAL O1P P O3P 109.500 3.000
PAL O1P P O2P 109.500 3.000
PAL O3P P O2P 109.500 3.000
PAL P O3P HOP3 120.000 3.000
PAL P O2P HOP2 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
PAL var_1 O5 C5 C3 C2 179.954 20.000 3
PAL var_2 C5 C3 C2 N2 -59.957 20.000 3
PAL var_3 C3 C2 C4 O2 -89.891 20.000 3
PAL var_4 C3 C2 N2 C1 149.922 20.000 3
PAL CONST_1 C2 N2 C1 C1P 180.000 0.000 0
PAL var_5 N2 C1 C1P P -90.000 20.000 3
PAL var_6 C1 C1P P O2P -179.979 20.000 1
PAL var_7 C1P P O3P HOP3 -60.053 20.000 1
PAL var_8 C1P P O2P HOP2 -179.949 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
PAL chir_01 C2 N2 C4 C3 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
PAL plan-1 C1 0.020
PAL plan-1 C1P 0.020
PAL plan-1 O1 0.020
PAL plan-1 N2 0.020
PAL plan-1 HN2 0.020
PAL plan-2 N2 0.020
PAL plan-2 C1 0.020
PAL plan-2 C2 0.020
PAL plan-2 HN2 0.020
PAL plan-3 C4 0.020
PAL plan-3 C2 0.020
PAL plan-3 O2 0.020
PAL plan-3 O3 0.020
PAL plan-4 C5 0.020
PAL plan-4 C3 0.020
PAL plan-4 O4 0.020
PAL plan-4 O5 0.020
# ------------------------------------------------------
|
