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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
NLP NLP '(1-AMINO-PENTYL)-PHOSPHONIC ACID ' non-polymer 24 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_NLP
#
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
NLP O1 O O 0.000 0.000 0.000 0.000
NLP P P P 0.000 -0.945 1.133 0.115
NLP O2 O OH1 0.000 -0.422 2.360 -0.788
NLP HO2 H H 0.000 0.442 2.756 -0.611
NLP O3 O OH1 0.000 -1.039 1.600 1.652
NLP HO3 H H 0.000 -1.617 2.334 1.900
NLP CA C CH1 0.000 -2.592 0.612 -0.464
NLP HA H H 0.000 -3.293 1.454 -0.379
NLP N N NH2 0.000 -2.505 0.186 -1.867
NLP HN2 H H 0.000 -1.641 0.301 -2.385
NLP HN1 H H 0.000 -3.308 -0.226 -2.328
NLP CB C CH2 0.000 -3.088 -0.553 0.392
NLP HB1 H H 0.000 -2.392 -1.390 0.305
NLP HB2 H H 0.000 -4.075 -0.865 0.043
NLP CG C CH2 0.000 -3.178 -0.110 1.854
NLP HG1 H H 0.000 -3.874 0.727 1.938
NLP HG2 H H 0.000 -2.191 0.203 2.200
NLP CD C CH2 0.000 -3.675 -1.275 2.711
NLP HD1 H H 0.000 -2.978 -2.112 2.625
NLP HD2 H H 0.000 -4.661 -1.587 2.362
NLP CE C CH3 0.000 -3.765 -0.833 4.172
NLP HE3 H H 0.000 -2.807 -0.530 4.512
NLP HE2 H H 0.000 -4.440 -0.020 4.257
NLP HE1 H H 0.000 -4.109 -1.639 4.768
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
NLP O1 n/a P START
NLP P O1 CA .
NLP O2 P HO2 .
NLP HO2 O2 . .
NLP O3 P HO3 .
NLP HO3 O3 . .
NLP CA P CB .
NLP HA CA . .
NLP N CA HN1 .
NLP HN2 N . .
NLP HN1 N . .
NLP CB CA CG .
NLP HB1 CB . .
NLP HB2 CB . .
NLP CG CB CD .
NLP HG1 CG . .
NLP HG2 CG . .
NLP CD CG CE .
NLP HD1 CD . .
NLP HD2 CD . .
NLP CE CD HE1 .
NLP HE3 CE . .
NLP HE2 CE . .
NLP HE1 CE . 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
NLP N CA single 1.450 0.020
NLP HN1 N single 1.010 0.020
NLP HN2 N single 1.010 0.020
NLP CB CA single 1.524 0.020
NLP CA P single 1.815 0.020
NLP HA CA single 1.099 0.020
NLP CG CB single 1.524 0.020
NLP HB1 CB single 1.092 0.020
NLP HB2 CB single 1.092 0.020
NLP CD CG single 1.524 0.020
NLP HG1 CG single 1.092 0.020
NLP HG2 CG single 1.092 0.020
NLP CE CD single 1.513 0.020
NLP HD1 CD single 1.092 0.020
NLP HD2 CD single 1.092 0.020
NLP HE1 CE single 1.059 0.020
NLP HE2 CE single 1.059 0.020
NLP HE3 CE single 1.059 0.020
NLP P O1 double 1.480 0.020
NLP O2 P single 1.610 0.020
NLP O3 P single 1.610 0.020
NLP HO2 O2 single 0.967 0.020
NLP HO3 O3 single 0.967 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
NLP O1 P O2 109.500 3.000
NLP O1 P O3 109.500 3.000
NLP O1 P CA 109.500 3.000
NLP O2 P O3 109.500 3.000
NLP O2 P CA 109.500 3.000
NLP O3 P CA 109.500 3.000
NLP P O2 HO2 120.000 3.000
NLP P O3 HO3 120.000 3.000
NLP P CA HA 109.500 3.000
NLP P CA N 109.500 3.000
NLP P CA CB 109.500 3.000
NLP HA CA N 109.470 3.000
NLP HA CA CB 108.340 3.000
NLP N CA CB 109.470 3.000
NLP CA N HN2 120.000 3.000
NLP CA N HN1 120.000 3.000
NLP HN2 N HN1 120.000 3.000
NLP CA CB HB1 109.470 3.000
NLP CA CB HB2 109.470 3.000
NLP CA CB CG 111.000 3.000
NLP HB1 CB HB2 107.900 3.000
NLP HB1 CB CG 109.470 3.000
NLP HB2 CB CG 109.470 3.000
NLP CB CG HG1 109.470 3.000
NLP CB CG HG2 109.470 3.000
NLP CB CG CD 111.000 3.000
NLP HG1 CG HG2 107.900 3.000
NLP HG1 CG CD 109.470 3.000
NLP HG2 CG CD 109.470 3.000
NLP CG CD HD1 109.470 3.000
NLP CG CD HD2 109.470 3.000
NLP CG CD CE 111.000 3.000
NLP HD1 CD HD2 107.900 3.000
NLP HD1 CD CE 109.470 3.000
NLP HD2 CD CE 109.470 3.000
NLP CD CE HE3 109.470 3.000
NLP CD CE HE2 109.470 3.000
NLP CD CE HE1 109.470 3.000
NLP HE3 CE HE2 109.470 3.000
NLP HE3 CE HE1 109.470 3.000
NLP HE2 CE HE1 109.470 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
NLP var_1 O1 P O2 HO2 -59.955 20.000 1
NLP var_2 O1 P O3 HO3 -179.998 20.000 1
NLP var_3 O1 P CA CB 59.989 20.000 1
NLP var_4 P CA N HN1 173.778 20.000 1
NLP var_5 P CA CB CG 59.997 20.000 3
NLP var_6 CA CB CG CD -179.991 20.000 3
NLP var_7 CB CG CD CE -179.991 20.000 3
NLP var_8 CG CD CE HE1 179.957 20.000 3
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
NLP chir_01 CA N CB P 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
NLP plan-1 N 0.020
NLP plan-1 CA 0.000
NLP plan-1 HN1 0.000
NLP plan-1 HN2 0.000
# ------------------------------------------------------
|
