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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
I4P I4P '(1S,3R,4R,6S)-1,3,4,6-TETRAPKISPHOSP' non-polymer 36 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_I4P
#
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
I4P O32 O OP -0.666 0.000 0.000 0.000
I4P P2 P P 0.000 -0.765 1.083 -0.729
I4P O42 O OP -0.666 0.076 1.612 -1.870
I4P O22 O OP -0.666 -1.081 2.210 0.231
I4P O12 O O2 0.000 -2.136 0.472 -1.310
I4P C6 C CH1 0.000 -2.828 -0.114 -0.206
I4P H6 H H 0.000 -2.235 0.017 0.710
I4P C1 C CH1 0.000 -4.188 0.568 -0.036
I4P H1 H H 0.000 -4.780 0.437 -0.952
I4P O11 O O2 0.000 -3.993 1.962 0.211
I4P P1 P P 0.000 -4.738 2.753 -0.979
I4P O31 O OP -0.666 -4.055 2.447 -2.294
I4P O21 O OP -0.666 -6.184 2.313 -1.047
I4P O41 O OP -0.666 -4.676 4.241 -0.711
I4P C5 C CH1 0.000 -3.037 -1.607 -0.469
I4P H5 H H 0.000 -3.630 -1.738 -1.385
I4P O13 O OH1 0.000 -1.767 -2.243 -0.628
I4P H13 H H 0.000 -1.898 -3.186 -0.795
I4P C4 C CH1 0.000 -3.778 -2.234 0.712
I4P H4 H H 0.000 -3.185 -2.102 1.628
I4P O14 O O2 0.000 -3.971 -3.629 0.467
I4P P4 P P 0.000 -3.226 -4.419 1.655
I4P O34 O OP -0.666 -1.736 -4.169 1.570
I4P O24 O OP -0.666 -3.745 -3.929 2.989
I4P O44 O OP -0.666 -3.497 -5.902 1.522
I4P C3 C CH1 0.000 -5.136 -1.553 0.883
I4P H3 H H 0.000 -5.730 -1.685 -0.032
I4P C2 C CH1 0.000 -4.929 -0.060 1.146
I4P H2 H H 0.000 -5.905 0.429 1.269
I4P O16 O OH1 0.000 -4.157 0.111 2.337
I4P H16 H H 0.000 -4.626 -0.286 3.084
I4P O15 O O2 0.000 -5.829 -2.140 1.987
I4P P5 P P 0.000 -7.200 -2.749 1.405
I4P O45 O OP -0.666 -7.965 -1.666 0.676
I4P O25 O OP -0.666 -6.885 -3.877 0.446
I4P O35 O OP -0.666 -8.041 -3.279 2.546
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
I4P O32 n/a P2 START
I4P P2 O32 O12 .
I4P O42 P2 . .
I4P O22 P2 . .
I4P O12 P2 C6 .
I4P C6 O12 C5 .
I4P H6 C6 . .
I4P C1 C6 O11 .
I4P H1 C1 . .
I4P O11 C1 P1 .
I4P P1 O11 O41 .
I4P O31 P1 . .
I4P O21 P1 . .
I4P O41 P1 . .
I4P C5 C6 C4 .
I4P H5 C5 . .
I4P O13 C5 H13 .
I4P H13 O13 . .
I4P C4 C5 C3 .
I4P H4 C4 . .
I4P O14 C4 P4 .
I4P P4 O14 O44 .
I4P O34 P4 . .
I4P O24 P4 . .
I4P O44 P4 . .
I4P C3 C4 O15 .
I4P H3 C3 . .
I4P C2 C3 O16 .
I4P H2 C2 . .
I4P O16 C2 H16 .
I4P H16 O16 . .
I4P O15 C3 P5 .
I4P P5 O15 O35 .
I4P O45 P5 . .
I4P O25 P5 . .
I4P O35 P5 . END
I4P C1 C2 . ADD
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
I4P O41 P1 deloc 1.510 0.020
I4P O21 P1 deloc 1.510 0.020
I4P O31 P1 deloc 1.510 0.020
I4P P1 O11 single 1.610 0.020
I4P O11 C1 single 1.426 0.020
I4P C1 C2 single 1.524 0.020
I4P C1 C6 single 1.524 0.020
I4P H1 C1 single 1.099 0.020
I4P O16 C2 single 1.432 0.020
I4P C2 C3 single 1.524 0.020
I4P H2 C2 single 1.099 0.020
I4P H16 O16 single 0.967 0.020
I4P O15 C3 single 1.426 0.020
I4P C3 C4 single 1.524 0.020
I4P H3 C3 single 1.099 0.020
I4P P5 O15 single 1.610 0.020
I4P O45 P5 deloc 1.510 0.020
I4P O25 P5 deloc 1.510 0.020
I4P O35 P5 deloc 1.510 0.020
I4P O14 C4 single 1.426 0.020
I4P C4 C5 single 1.524 0.020
I4P H4 C4 single 1.099 0.020
I4P P4 O14 single 1.610 0.020
I4P O44 P4 deloc 1.510 0.020
I4P O24 P4 deloc 1.510 0.020
I4P O34 P4 deloc 1.510 0.020
I4P O13 C5 single 1.432 0.020
I4P C5 C6 single 1.524 0.020
I4P H5 C5 single 1.099 0.020
I4P H13 O13 single 0.967 0.020
I4P C6 O12 single 1.426 0.020
I4P H6 C6 single 1.099 0.020
I4P O12 P2 single 1.610 0.020
I4P O42 P2 deloc 1.510 0.020
I4P O22 P2 deloc 1.510 0.020
I4P P2 O32 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
I4P O32 P2 O42 119.900 3.000
I4P O32 P2 O22 119.900 3.000
I4P O32 P2 O12 108.200 3.000
I4P O42 P2 O22 119.900 3.000
I4P O42 P2 O12 108.200 3.000
I4P O22 P2 O12 108.200 3.000
I4P P2 O12 C6 120.500 3.000
I4P O12 C6 H6 109.470 3.000
I4P O12 C6 C1 109.470 3.000
I4P O12 C6 C5 109.470 3.000
I4P H6 C6 C1 108.340 3.000
I4P H6 C6 C5 108.340 3.000
I4P C1 C6 C5 111.000 3.000
I4P C6 C1 H1 108.340 3.000
I4P C6 C1 O11 109.470 3.000
I4P C6 C1 C2 111.000 3.000
I4P H1 C1 O11 109.470 3.000
I4P H1 C1 C2 108.340 3.000
I4P O11 C1 C2 109.470 3.000
I4P C1 O11 P1 120.500 3.000
I4P O11 P1 O31 108.200 3.000
I4P O11 P1 O21 108.200 3.000
I4P O11 P1 O41 108.200 3.000
I4P O31 P1 O21 119.900 3.000
I4P O31 P1 O41 119.900 3.000
I4P O21 P1 O41 119.900 3.000
I4P C6 C5 H5 108.340 3.000
I4P C6 C5 O13 109.470 3.000
I4P C6 C5 C4 111.000 3.000
I4P H5 C5 O13 109.470 3.000
I4P H5 C5 C4 108.340 3.000
I4P O13 C5 C4 109.470 3.000
I4P C5 O13 H13 109.470 3.000
I4P C5 C4 H4 108.340 3.000
I4P C5 C4 O14 109.470 3.000
I4P C5 C4 C3 111.000 3.000
I4P H4 C4 O14 109.470 3.000
I4P H4 C4 C3 108.340 3.000
I4P O14 C4 C3 109.470 3.000
I4P C4 O14 P4 120.500 3.000
I4P O14 P4 O34 108.200 3.000
I4P O14 P4 O24 108.200 3.000
I4P O14 P4 O44 108.200 3.000
I4P O34 P4 O24 119.900 3.000
I4P O34 P4 O44 119.900 3.000
I4P O24 P4 O44 119.900 3.000
I4P C4 C3 H3 108.340 3.000
I4P C4 C3 C2 111.000 3.000
I4P C4 C3 O15 109.470 3.000
I4P H3 C3 C2 108.340 3.000
I4P H3 C3 O15 109.470 3.000
I4P C2 C3 O15 109.470 3.000
I4P C3 C2 H2 108.340 3.000
I4P C3 C2 O16 109.470 3.000
I4P C3 C2 C1 111.000 3.000
I4P H2 C2 O16 109.470 3.000
I4P H2 C2 C1 108.340 3.000
I4P O16 C2 C1 109.470 3.000
I4P C2 O16 H16 109.470 3.000
I4P C3 O15 P5 120.500 3.000
I4P O15 P5 O45 108.200 3.000
I4P O15 P5 O25 108.200 3.000
I4P O15 P5 O35 108.200 3.000
I4P O45 P5 O25 119.900 3.000
I4P O45 P5 O35 119.900 3.000
I4P O25 P5 O35 119.900 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
I4P var_1 O32 P2 O12 C6 55.053 20.000 1
I4P var_2 P2 O12 C6 C5 -120.072 20.000 1
I4P var_3 O12 C6 C1 O11 -60.000 20.000 3
I4P var_4 C6 C1 C2 C3 -60.000 20.000 3
I4P var_5 C6 C1 O11 P1 120.018 20.000 1
I4P var_6 C1 O11 P1 O41 174.987 20.000 1
I4P var_7 O12 C6 C5 C4 180.000 20.000 3
I4P var_8 C6 C5 O13 H13 -179.982 20.000 1
I4P var_9 C6 C5 C4 C3 60.000 20.000 3
I4P var_10 C5 C4 O14 P4 119.968 20.000 1
I4P var_11 C4 O14 P4 O44 175.003 20.000 1
I4P var_12 C5 C4 C3 O15 180.000 20.000 3
I4P var_13 C4 C3 C2 O16 -60.000 20.000 3
I4P var_14 C3 C2 O16 H16 -60.047 20.000 1
I4P var_15 C4 C3 O15 P5 -120.005 20.000 1
I4P var_16 C3 O15 P5 O35 -175.003 20.000 1
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
I4P chir_01 C1 O11 C2 C6 positiv
I4P chir_02 C2 C1 O16 C3 positiv
I4P chir_03 C3 C2 O15 C4 positiv
I4P chir_04 C4 C3 O14 C5 negativ
I4P chir_05 C5 C4 O13 C6 positiv
I4P chir_06 C6 C1 C5 O12 negativ
# ------------------------------------------------------
|
