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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
IP8 IP8 'Isopentenyl phosphate ' non-polymer 19 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IP8
#
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
IP8 O3 O OP -0.666 0.000 0.000 0.000
IP8 P1 P P 0.000 -0.819 -1.212 0.386
IP8 O O OP -0.666 -0.926 -2.147 -0.799
IP8 O2 O OP -0.666 -0.146 -1.930 1.535
IP8 O1 O O2 0.000 -2.294 -0.744 0.835
IP8 C1 C CH2 0.000 -3.221 -0.131 -0.063
IP8 H1 H H 0.000 -3.433 -0.813 -0.889
IP8 H1A H H 0.000 -2.791 0.793 -0.455
IP8 C2 C CH2 0.000 -4.519 0.186 0.684
IP8 H2 H H 0.000 -4.305 0.867 1.511
IP8 H2A H H 0.000 -4.947 -0.739 1.077
IP8 C3 C C 0.000 -5.497 0.832 -0.261
IP8 C5 C C2 0.000 -6.396 0.103 -0.875
IP8 H5A H H 0.000 -6.431 -0.958 -0.702
IP8 H5 H H 0.000 -7.093 0.567 -1.548
IP8 C4 C CH3 0.000 -5.442 2.320 -0.502
IP8 H4B H H 0.000 -5.264 2.507 -1.529
IP8 H4A H H 0.000 -6.364 2.759 -0.219
IP8 H4 H H 0.000 -4.660 2.743 0.073
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
IP8 O3 n/a P1 START
IP8 P1 O3 O1 .
IP8 O P1 . .
IP8 O2 P1 . .
IP8 O1 P1 C1 .
IP8 C1 O1 C2 .
IP8 H1 C1 . .
IP8 H1A C1 . .
IP8 C2 C1 C3 .
IP8 H2 C2 . .
IP8 H2A C2 . .
IP8 C3 C2 C4 .
IP8 C5 C3 H5 .
IP8 H5A C5 . .
IP8 H5 C5 . .
IP8 C4 C3 H4 .
IP8 H4B C4 . .
IP8 H4A C4 . .
IP8 H4 C4 . 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
IP8 O P1 deloc 1.510 0.020
IP8 C2 C1 single 1.524 0.020
IP8 C1 O1 single 1.426 0.020
IP8 H1 C1 single 1.092 0.020
IP8 H1A C1 single 1.092 0.020
IP8 O1 P1 single 1.610 0.020
IP8 P1 O3 deloc 1.510 0.020
IP8 O2 P1 deloc 1.510 0.020
IP8 C3 C2 single 1.510 0.020
IP8 H2 C2 single 1.092 0.020
IP8 H2A C2 single 1.092 0.020
IP8 C5 C3 double 1.320 0.020
IP8 C4 C3 single 1.500 0.020
IP8 H4 C4 single 1.059 0.020
IP8 H4A C4 single 1.059 0.020
IP8 H4B C4 single 1.059 0.020
IP8 H5 C5 single 1.077 0.020
IP8 H5A C5 single 1.077 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
IP8 O3 P1 O 119.900 3.000
IP8 O3 P1 O2 119.900 3.000
IP8 O3 P1 O1 108.200 3.000
IP8 O P1 O2 119.900 3.000
IP8 O P1 O1 108.200 3.000
IP8 O2 P1 O1 108.200 3.000
IP8 P1 O1 C1 120.500 3.000
IP8 O1 C1 H1 109.470 3.000
IP8 O1 C1 H1A 109.470 3.000
IP8 O1 C1 C2 109.470 3.000
IP8 H1 C1 H1A 107.900 3.000
IP8 H1 C1 C2 109.470 3.000
IP8 H1A C1 C2 109.470 3.000
IP8 C1 C2 H2 109.470 3.000
IP8 C1 C2 H2A 109.470 3.000
IP8 C1 C2 C3 109.470 3.000
IP8 H2 C2 H2A 107.900 3.000
IP8 H2 C2 C3 109.470 3.000
IP8 H2A C2 C3 109.470 3.000
IP8 C2 C3 C5 120.000 3.000
IP8 C2 C3 C4 120.000 3.000
IP8 C5 C3 C4 120.000 3.000
IP8 C3 C5 H5A 120.000 3.000
IP8 C3 C5 H5 120.000 3.000
IP8 H5A C5 H5 120.000 3.000
IP8 C3 C4 H4B 109.470 3.000
IP8 C3 C4 H4A 109.470 3.000
IP8 C3 C4 H4 109.470 3.000
IP8 H4B C4 H4A 109.470 3.000
IP8 H4B C4 H4 109.470 3.000
IP8 H4A C4 H4 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
IP8 var_1 O3 P1 O1 C1 64.970 20.000 1
IP8 var_2 P1 O1 C1 C2 -179.976 20.000 1
IP8 var_3 O1 C1 C2 C3 -179.990 20.000 3
IP8 var_4 C1 C2 C3 C4 -84.981 20.000 3
IP8 CONST_1 C2 C3 C5 H5 179.996 0.000 0
IP8 var_5 C2 C3 C4 H4 -0.038 20.000 1
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
IP8 plan-1 C3 0.020
IP8 plan-1 C2 0.020
IP8 plan-1 C4 0.020
IP8 plan-1 C5 0.020
IP8 plan-1 H5 0.020
IP8 plan-1 H5A 0.020
# ------------------------------------------------------
|
