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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
IPR IPR 'ISOPENTYL PYROPHOSPHATE ' non-polymer 25 14 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IPR
#
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
IPR O9 O OP -0.500 0.000 0.000 0.000
IPR P7 P P 0.000 -1.186 -0.845 0.281
IPR O8 O OP -0.500 -0.804 -1.947 1.196
IPR O10 O O2 0.000 -1.743 -1.462 -1.099
IPR P11 P P 0.000 -0.552 -2.341 -1.729
IPR O13 O OP -0.666 -0.171 -3.442 -0.764
IPR O12 O OP -0.666 0.649 -1.456 -1.983
IPR O14 O OP -0.666 -1.013 -2.953 -3.034
IPR O6 O O2 0.000 -2.333 0.050 0.969
IPR C5 C CH2 0.000 -1.781 0.567 2.181
IPR HC51 H H 0.000 -0.901 1.170 1.951
IPR HC52 H H 0.000 -1.494 -0.262 2.831
IPR C4 C CH2 0.000 -2.824 1.433 2.888
IPR HC41 H H 0.000 -3.705 0.828 3.116
IPR HC42 H H 0.000 -3.111 2.261 2.236
IPR C2 C CH1 0.000 -2.234 1.986 4.187
IPR HC2 H H 0.000 -1.349 2.595 3.957
IPR C3 C CH3 0.000 -1.832 0.826 5.099
IPR HC33 H H 0.000 -1.108 0.226 4.610
IPR HC32 H H 0.000 -1.423 1.208 5.998
IPR HC31 H H 0.000 -2.684 0.239 5.321
IPR C1 C CH3 0.000 -3.278 2.853 4.895
IPR HC13 H H 0.000 -3.557 3.657 4.264
IPR HC12 H H 0.000 -4.133 2.267 5.117
IPR HC11 H H 0.000 -2.870 3.235 5.794
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
IPR O9 n/a P7 START
IPR P7 O9 O6 .
IPR O8 P7 . .
IPR O10 P7 P11 .
IPR P11 O10 O14 .
IPR O13 P11 . .
IPR O12 P11 . .
IPR O14 P11 . .
IPR O6 P7 C5 .
IPR C5 O6 C4 .
IPR HC51 C5 . .
IPR HC52 C5 . .
IPR C4 C5 C2 .
IPR HC41 C4 . .
IPR HC42 C4 . .
IPR C2 C4 C1 .
IPR HC2 C2 . .
IPR C3 C2 HC31 .
IPR HC33 C3 . .
IPR HC32 C3 . .
IPR HC31 C3 . .
IPR C1 C2 HC11 .
IPR HC13 C1 . .
IPR HC12 C1 . .
IPR HC11 C1 . 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
IPR O14 P11 deloc 1.510 0.020
IPR O12 P11 deloc 1.510 0.020
IPR O13 P11 deloc 1.510 0.020
IPR P11 O10 single 1.610 0.020
IPR O10 P7 single 1.610 0.020
IPR O8 P7 deloc 1.510 0.020
IPR P7 O9 deloc 1.510 0.020
IPR O6 P7 single 1.610 0.020
IPR C5 O6 single 1.426 0.020
IPR C4 C5 single 1.524 0.020
IPR HC51 C5 single 1.092 0.020
IPR HC52 C5 single 1.092 0.020
IPR C2 C4 single 1.524 0.020
IPR HC41 C4 single 1.092 0.020
IPR HC42 C4 single 1.092 0.020
IPR C1 C2 single 1.524 0.020
IPR C3 C2 single 1.524 0.020
IPR HC2 C2 single 1.099 0.020
IPR HC11 C1 single 1.059 0.020
IPR HC12 C1 single 1.059 0.020
IPR HC13 C1 single 1.059 0.020
IPR HC31 C3 single 1.059 0.020
IPR HC32 C3 single 1.059 0.020
IPR HC33 C3 single 1.059 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
IPR O9 P7 O8 119.900 3.000
IPR O9 P7 O10 108.200 3.000
IPR O9 P7 O6 108.200 3.000
IPR O8 P7 O10 108.200 3.000
IPR O8 P7 O6 108.200 3.000
IPR O10 P7 O6 102.600 3.000
IPR P7 O10 P11 120.500 3.000
IPR O10 P11 O13 108.200 3.000
IPR O10 P11 O12 108.200 3.000
IPR O10 P11 O14 108.200 3.000
IPR O13 P11 O12 119.900 3.000
IPR O13 P11 O14 119.900 3.000
IPR O12 P11 O14 119.900 3.000
IPR P7 O6 C5 120.500 3.000
IPR O6 C5 HC51 109.470 3.000
IPR O6 C5 HC52 109.470 3.000
IPR O6 C5 C4 109.470 3.000
IPR HC51 C5 HC52 107.900 3.000
IPR HC51 C5 C4 109.470 3.000
IPR HC52 C5 C4 109.470 3.000
IPR C5 C4 HC41 109.470 3.000
IPR C5 C4 HC42 109.470 3.000
IPR C5 C4 C2 111.000 3.000
IPR HC41 C4 HC42 107.900 3.000
IPR HC41 C4 C2 109.470 3.000
IPR HC42 C4 C2 109.470 3.000
IPR C4 C2 HC2 108.340 3.000
IPR C4 C2 C3 111.000 3.000
IPR C4 C2 C1 111.000 3.000
IPR HC2 C2 C3 108.340 3.000
IPR HC2 C2 C1 108.340 3.000
IPR C3 C2 C1 111.000 3.000
IPR C2 C3 HC33 109.470 3.000
IPR C2 C3 HC32 109.470 3.000
IPR C2 C3 HC31 109.470 3.000
IPR HC33 C3 HC32 109.470 3.000
IPR HC33 C3 HC31 109.470 3.000
IPR HC32 C3 HC31 109.470 3.000
IPR C2 C1 HC13 109.470 3.000
IPR C2 C1 HC12 109.470 3.000
IPR C2 C1 HC11 109.470 3.000
IPR HC13 C1 HC12 109.470 3.000
IPR HC13 C1 HC11 109.470 3.000
IPR HC12 C1 HC11 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
IPR var_1 O9 P7 O10 P11 60.002 20.000 1
IPR var_2 P7 O10 P11 O14 179.969 20.000 1
IPR var_3 O9 P7 O6 C5 -60.058 20.000 1
IPR var_4 P7 O6 C5 C4 179.932 20.000 1
IPR var_5 O6 C5 C4 C2 179.996 20.000 3
IPR var_6 C5 C4 C2 C1 -179.974 20.000 3
IPR var_7 C4 C2 C3 HC31 -60.023 20.000 3
IPR var_8 C4 C2 C1 HC11 179.972 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
IPR chir_01 C2 C4 C1 C3 negativ
# ------------------------------------------------------
|
