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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
PSX PSX '[(2S,3R,4S)-2,4-DIHYDROXY-3-METHYLHE' non-polymer 30 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PSX
#
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
PSX O2P O O 0.000 0.000 0.000 0.000
PSX P1 P P 0.000 -0.956 0.676 -0.906
PSX O1P O OH1 0.000 -1.108 -0.181 -2.261
PSX HO1P H H 0.000 -1.700 0.125 -2.962
PSX O3P O OH1 0.000 -0.409 2.148 -1.260
PSX HO3P H H 0.000 0.445 2.253 -1.701
PSX C2 C CH2 0.000 -2.578 0.810 -0.086
PSX H21 H H 0.000 -3.305 1.229 -0.786
PSX H22 H H 0.000 -2.493 1.466 0.783
PSX C3 C CH1 0.000 -3.041 -0.577 0.363
PSX H3 H H 0.000 -3.040 -1.259 -0.498
PSX OC3 O OH1 0.000 -2.151 -1.074 1.365
PSX HOC3 H H 0.000 -2.152 -0.474 2.122
PSX C4 C CH1 0.000 -4.455 -0.482 0.938
PSX H4 H H 0.000 -5.139 -0.099 0.168
PSX CAB C CH3 0.000 -4.455 0.467 2.138
PSX HAB3 H H 0.000 -4.136 1.429 1.829
PSX HAB2 H H 0.000 -5.434 0.533 2.538
PSX HAB1 H H 0.000 -3.796 0.099 2.881
PSX C5 C CH1 0.000 -4.917 -1.871 1.386
PSX H5 H H 0.000 -4.832 -2.574 0.546
PSX OC5 O OH1 0.000 -4.098 -2.319 2.468
PSX HOC5 H H 0.000 -4.173 -1.699 3.207
PSX C6 C CH2 0.000 -6.375 -1.799 1.846
PSX H61 H H 0.000 -6.987 -1.372 1.048
PSX H62 H H 0.000 -6.446 -1.169 2.735
PSX CAA C CH3 0.000 -6.875 -3.207 2.176
PSX HAA3 H H 0.000 -6.282 -3.624 2.950
PSX HAA2 H H 0.000 -7.885 -3.162 2.494
PSX HAA1 H H 0.000 -6.807 -3.821 1.314
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
PSX O2P n/a P1 START
PSX P1 O2P C2 .
PSX O1P P1 HO1P .
PSX HO1P O1P . .
PSX O3P P1 HO3P .
PSX HO3P O3P . .
PSX C2 P1 C3 .
PSX H21 C2 . .
PSX H22 C2 . .
PSX C3 C2 C4 .
PSX H3 C3 . .
PSX OC3 C3 HOC3 .
PSX HOC3 OC3 . .
PSX C4 C3 C5 .
PSX H4 C4 . .
PSX CAB C4 HAB1 .
PSX HAB3 CAB . .
PSX HAB2 CAB . .
PSX HAB1 CAB . .
PSX C5 C4 C6 .
PSX H5 C5 . .
PSX OC5 C5 HOC5 .
PSX HOC5 OC5 . .
PSX C6 C5 CAA .
PSX H61 C6 . .
PSX H62 C6 . .
PSX CAA C6 HAA1 .
PSX HAA3 CAA . .
PSX HAA2 CAA . .
PSX HAA1 CAA . 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
PSX CAA C6 single 1.513 0.020
PSX HAA1 CAA single 1.059 0.020
PSX HAA2 CAA single 1.059 0.020
PSX HAA3 CAA single 1.059 0.020
PSX C6 C5 single 1.524 0.020
PSX H61 C6 single 1.092 0.020
PSX H62 C6 single 1.092 0.020
PSX OC5 C5 single 1.432 0.020
PSX C5 C4 single 1.524 0.020
PSX H5 C5 single 1.099 0.020
PSX HOC5 OC5 single 0.967 0.020
PSX CAB C4 single 1.524 0.020
PSX C4 C3 single 1.524 0.020
PSX H4 C4 single 1.099 0.020
PSX HAB1 CAB single 1.059 0.020
PSX HAB2 CAB single 1.059 0.020
PSX HAB3 CAB single 1.059 0.020
PSX OC3 C3 single 1.432 0.020
PSX C3 C2 single 1.524 0.020
PSX H3 C3 single 1.099 0.020
PSX HOC3 OC3 single 0.967 0.020
PSX C2 P1 single 1.812 0.020
PSX H21 C2 single 1.092 0.020
PSX H22 C2 single 1.092 0.020
PSX P1 O2P double 1.480 0.020
PSX O1P P1 single 1.610 0.020
PSX O3P P1 single 1.610 0.020
PSX HO1P O1P single 0.967 0.020
PSX HO3P O3P 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
PSX O2P P1 O1P 109.500 3.000
PSX O2P P1 O3P 109.500 3.000
PSX O2P P1 C2 109.500 3.000
PSX O1P P1 O3P 109.500 3.000
PSX O1P P1 C2 109.500 3.000
PSX O3P P1 C2 109.500 3.000
PSX P1 O1P HO1P 120.000 3.000
PSX P1 O3P HO3P 120.000 3.000
PSX P1 C2 H21 109.500 3.000
PSX P1 C2 H22 109.500 3.000
PSX P1 C2 C3 109.500 3.000
PSX H21 C2 H22 107.900 3.000
PSX H21 C2 C3 109.470 3.000
PSX H22 C2 C3 109.470 3.000
PSX C2 C3 H3 108.340 3.000
PSX C2 C3 OC3 109.470 3.000
PSX C2 C3 C4 111.000 3.000
PSX H3 C3 OC3 109.470 3.000
PSX H3 C3 C4 108.340 3.000
PSX OC3 C3 C4 109.470 3.000
PSX C3 OC3 HOC3 109.470 3.000
PSX C3 C4 H4 108.340 3.000
PSX C3 C4 CAB 111.000 3.000
PSX C3 C4 C5 111.000 3.000
PSX H4 C4 CAB 108.340 3.000
PSX H4 C4 C5 108.340 3.000
PSX CAB C4 C5 111.000 3.000
PSX C4 CAB HAB3 109.470 3.000
PSX C4 CAB HAB2 109.470 3.000
PSX C4 CAB HAB1 109.470 3.000
PSX HAB3 CAB HAB2 109.470 3.000
PSX HAB3 CAB HAB1 109.470 3.000
PSX HAB2 CAB HAB1 109.470 3.000
PSX C4 C5 H5 108.340 3.000
PSX C4 C5 OC5 109.470 3.000
PSX C4 C5 C6 111.000 3.000
PSX H5 C5 OC5 109.470 3.000
PSX H5 C5 C6 108.340 3.000
PSX OC5 C5 C6 109.470 3.000
PSX C5 OC5 HOC5 109.470 3.000
PSX C5 C6 H61 109.470 3.000
PSX C5 C6 H62 109.470 3.000
PSX C5 C6 CAA 111.000 3.000
PSX H61 C6 H62 107.900 3.000
PSX H61 C6 CAA 109.470 3.000
PSX H62 C6 CAA 109.470 3.000
PSX C6 CAA HAA3 109.470 3.000
PSX C6 CAA HAA2 109.470 3.000
PSX C6 CAA HAA1 109.470 3.000
PSX HAA3 CAA HAA2 109.470 3.000
PSX HAA3 CAA HAA1 109.470 3.000
PSX HAA2 CAA HAA1 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
PSX var_1 O2P P1 O1P HO1P 179.968 20.000 1
PSX var_2 O2P P1 O3P HO3P 59.997 20.000 1
PSX var_3 O2P P1 C2 C3 -54.956 20.000 1
PSX var_4 P1 C2 C3 C4 -174.994 20.000 3
PSX var_5 C2 C3 OC3 HOC3 60.026 20.000 1
PSX var_6 C2 C3 C4 C5 179.962 20.000 3
PSX var_7 C3 C4 CAB HAB1 -59.963 20.000 3
PSX var_8 C3 C4 C5 C6 -175.011 20.000 3
PSX var_9 C4 C5 OC5 HOC5 60.011 20.000 1
PSX var_10 C4 C5 C6 CAA 175.017 20.000 3
PSX var_11 C5 C6 CAA HAA1 -59.989 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
PSX chir_01 C5 C6 OC5 C4 positiv
PSX chir_02 C4 C5 CAB C3 negativ
PSX chir_03 C3 C4 OC3 C2 positiv
# ------------------------------------------------------
|
