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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
P3P P3P '(2S)-2-AMINO-4-[METHYL(PHOSPHONOOXY)' non-polymer 25 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_P3P
#
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
P3P O14 O OP -0.666 0.000 0.000 0.000
P3P P12 P P 0.000 -1.003 1.088 -0.317
P3P O15 O OP -0.666 -1.160 1.207 -1.817
P3P O13 O OP -0.666 -0.514 2.405 0.244
P3P OEB O O2 0.000 -2.424 0.718 0.343
P3P PDP P P 0.000 -3.538 1.578 -0.438
P3P OEA O O 0.000 -3.519 1.221 -1.874
P3P CEP C CH3 0.000 -3.180 3.355 -0.247
P3P HEP3 H H 0.000 -3.194 3.612 0.781
P3P HEP2 H H 0.000 -2.223 3.570 -0.649
P3P HEP1 H H 0.000 -3.912 3.922 -0.761
P3P CGP C CH2 0.000 -5.185 1.212 0.256
P3P HGP1 H H 0.000 -5.928 1.861 -0.211
P3P HGP2 H H 0.000 -5.173 1.391 1.334
P3P CBP C CH2 0.000 -5.539 -0.251 -0.015
P3P HBP1 H H 0.000 -4.793 -0.898 0.451
P3P HBP2 H H 0.000 -5.550 -0.428 -1.093
P3P CAP C CH1 0.000 -6.920 -0.558 0.568
P3P HAP H H 0.000 -7.654 0.152 0.163
P3P NP N NH2 0.000 -6.873 -0.433 2.030
P3P HNP2 H H 0.000 -7.466 0.237 2.506
P3P HNP1 H H 0.000 -6.247 -1.016 2.574
P3P CP C C 0.000 -7.321 -1.962 0.195
P3P OTP O OC -0.500 -7.783 -2.199 -0.943
P3P OP O OC -0.500 -7.193 -2.890 1.024
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
P3P O14 n/a P12 START
P3P P12 O14 OEB .
P3P O15 P12 . .
P3P O13 P12 . .
P3P OEB P12 PDP .
P3P PDP OEB CGP .
P3P OEA PDP . .
P3P CEP PDP HEP1 .
P3P HEP3 CEP . .
P3P HEP2 CEP . .
P3P HEP1 CEP . .
P3P CGP PDP CBP .
P3P HGP1 CGP . .
P3P HGP2 CGP . .
P3P CBP CGP CAP .
P3P HBP1 CBP . .
P3P HBP2 CBP . .
P3P CAP CBP CP .
P3P HAP CAP . .
P3P NP CAP HNP1 .
P3P HNP2 NP . .
P3P HNP1 NP . .
P3P CP CAP OP .
P3P OTP CP . .
P3P OP CP . 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
P3P OTP CP deloc 1.250 0.020
P3P OP CP deloc 1.250 0.020
P3P CP CAP single 1.500 0.020
P3P NP CAP single 1.450 0.020
P3P CAP CBP single 1.524 0.020
P3P HAP CAP single 1.099 0.020
P3P HNP1 NP single 1.010 0.020
P3P HNP2 NP single 1.010 0.020
P3P CBP CGP single 1.524 0.020
P3P HBP1 CBP single 1.092 0.020
P3P HBP2 CBP single 1.092 0.020
P3P CGP PDP single 1.812 0.020
P3P HGP1 CGP single 1.092 0.020
P3P HGP2 CGP single 1.092 0.020
P3P OEA PDP double 1.480 0.020
P3P CEP PDP single 1.812 0.020
P3P PDP OEB single 1.610 0.020
P3P HEP1 CEP single 1.059 0.020
P3P HEP2 CEP single 1.059 0.020
P3P HEP3 CEP single 1.059 0.020
P3P OEB P12 single 1.610 0.020
P3P O15 P12 deloc 1.510 0.020
P3P O13 P12 deloc 1.510 0.020
P3P P12 O14 deloc 1.510 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
P3P O14 P12 O15 119.900 3.000
P3P O14 P12 O13 119.900 3.000
P3P O14 P12 OEB 108.200 3.000
P3P O15 P12 O13 119.900 3.000
P3P O15 P12 OEB 108.200 3.000
P3P O13 P12 OEB 108.200 3.000
P3P P12 OEB PDP 120.500 3.000
P3P OEB PDP OEA 109.500 3.000
P3P OEB PDP CEP 109.500 3.000
P3P OEB PDP CGP 109.500 3.000
P3P OEA PDP CEP 109.500 3.000
P3P OEA PDP CGP 109.500 3.000
P3P CEP PDP CGP 109.500 3.000
P3P PDP CEP HEP3 109.500 3.000
P3P PDP CEP HEP2 109.500 3.000
P3P PDP CEP HEP1 109.500 3.000
P3P HEP3 CEP HEP2 109.470 3.000
P3P HEP3 CEP HEP1 109.470 3.000
P3P HEP2 CEP HEP1 109.470 3.000
P3P PDP CGP HGP1 109.500 3.000
P3P PDP CGP HGP2 109.500 3.000
P3P PDP CGP CBP 109.500 3.000
P3P HGP1 CGP HGP2 107.900 3.000
P3P HGP1 CGP CBP 109.470 3.000
P3P HGP2 CGP CBP 109.470 3.000
P3P CGP CBP HBP1 109.470 3.000
P3P CGP CBP HBP2 109.470 3.000
P3P CGP CBP CAP 111.000 3.000
P3P HBP1 CBP HBP2 107.900 3.000
P3P HBP1 CBP CAP 109.470 3.000
P3P HBP2 CBP CAP 109.470 3.000
P3P CBP CAP HAP 108.340 3.000
P3P CBP CAP NP 109.470 3.000
P3P CBP CAP CP 109.470 3.000
P3P HAP CAP NP 109.470 3.000
P3P HAP CAP CP 108.810 3.000
P3P NP CAP CP 109.470 3.000
P3P CAP NP HNP2 120.000 3.000
P3P CAP NP HNP1 120.000 3.000
P3P HNP2 NP HNP1 120.000 3.000
P3P CAP CP OTP 118.500 3.000
P3P CAP CP OP 118.500 3.000
P3P OTP CP OP 123.000 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
P3P var_1 O14 P12 OEB PDP -159.990 20.000 1
P3P var_2 P12 OEB PDP CGP -179.965 20.000 1
P3P var_3 OEB PDP CEP HEP1 -179.994 20.000 1
P3P var_4 OEB PDP CGP CBP -65.025 20.000 1
P3P var_5 PDP CGP CBP CAP 179.970 20.000 3
P3P var_6 CGP CBP CAP CP 175.017 20.000 3
P3P var_7 CBP CAP NP HNP1 -60.100 20.000 1
P3P var_8 CBP CAP CP OP 100.064 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
P3P chir_01 CAP CP NP CBP 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
P3P plan-1 CP 0.020
P3P plan-1 OTP 0.020
P3P plan-1 OP 0.020
P3P plan-1 CAP 0.020
P3P plan-2 NP 0.020
P3P plan-2 CAP 0.020
P3P plan-2 HNP1 0.020
P3P plan-2 HNP2 0.020
# ------------------------------------------------------
|
