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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
RP4 RP4 '"(1S,4S,5S)-1,4,5-TRIHYDROXY-3-[3-(P' non-polymer 42 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RP4
#
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
RP4 O1 O OC -0.500 0.000 0.000 0.000
RP4 C2 C C 0.000 -0.974 -0.360 -0.697
RP4 O3 O OC -0.500 -1.052 -1.542 -1.100
RP4 C4 C CT 0.000 -2.054 0.630 -1.050
RP4 O5 O OH1 0.000 -1.469 1.919 -1.248
RP4 H5 H H 0.000 -1.030 2.201 -0.435
RP4 C6 C C1 0.000 -3.047 0.701 0.072
RP4 H6 H H 0.000 -2.670 0.723 1.081
RP4 C7 C C 0.000 -4.346 0.737 -0.102
RP4 C8 C CH1 0.000 -5.012 0.710 -1.448
RP4 H8 H H 0.000 -5.420 -0.294 -1.630
RP4 O9 O OH1 0.000 -6.077 1.661 -1.470
RP4 H9 H H 0.000 -6.722 1.437 -0.785
RP4 C10 C CH1 0.000 -3.998 1.049 -2.543
RP4 H10 H H 0.000 -3.726 2.112 -2.478
RP4 O11 O OH1 0.000 -4.567 0.777 -3.826
RP4 H11 H H 0.000 -5.358 1.319 -3.948
RP4 C12 C CH2 0.000 -2.747 0.184 -2.340
RP4 H122 H H 0.000 -2.066 0.311 -3.184
RP4 H121 H H 0.000 -3.031 -0.867 -2.257
RP4 C13 C CR6 0.000 -5.207 0.816 1.097
RP4 C14 C CR16 0.000 -5.242 -0.242 2.003
RP4 H14 H H 0.000 -4.641 -1.126 1.829
RP4 C15 C CR6 0.000 -6.048 -0.159 3.128
RP4 C23 C CR16 0.000 -6.827 0.973 3.344
RP4 H23 H H 0.000 -7.459 1.034 4.221
RP4 C24 C CR16 0.000 -6.796 2.019 2.441
RP4 H24 H H 0.000 -7.405 2.898 2.614
RP4 C25 C CR16 0.000 -5.993 1.947 1.322
RP4 H25 H H 0.000 -5.973 2.770 0.617
RP4 S16 S S2 0.000 -6.092 -1.491 4.281
RP4 C17 C CR6 0.000 -5.090 -2.665 3.431
RP4 C18 C CR16 0.000 -5.656 -3.506 2.481
RP4 H18 H H 0.000 -6.715 -3.443 2.264
RP4 C19 C CR16 0.000 -4.868 -4.421 1.813
RP4 H19 H H 0.000 -5.307 -5.070 1.067
RP4 C20 C CR16 0.000 -3.517 -4.508 2.097
RP4 H20 H H 0.000 -2.901 -5.231 1.576
RP4 C21 C CR16 0.000 -2.950 -3.677 3.046
RP4 H21 H H 0.000 -1.892 -3.748 3.265
RP4 C22 C CR16 0.000 -3.733 -2.755 3.714
RP4 H22 H H 0.000 -3.289 -2.104 4.456
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
RP4 O1 n/a C2 START
RP4 C2 O1 C4 .
RP4 O3 C2 . .
RP4 C4 C2 C6 .
RP4 O5 C4 H5 .
RP4 H5 O5 . .
RP4 C6 C4 C7 .
RP4 H6 C6 . .
RP4 C7 C6 C13 .
RP4 C8 C7 C10 .
RP4 H8 C8 . .
RP4 O9 C8 H9 .
RP4 H9 O9 . .
RP4 C10 C8 C12 .
RP4 H10 C10 . .
RP4 O11 C10 H11 .
RP4 H11 O11 . .
RP4 C12 C10 H121 .
RP4 H122 C12 . .
RP4 H121 C12 . .
RP4 C13 C7 C14 .
RP4 C14 C13 C15 .
RP4 H14 C14 . .
RP4 C15 C14 S16 .
RP4 C23 C15 C24 .
RP4 H23 C23 . .
RP4 C24 C23 C25 .
RP4 H24 C24 . .
RP4 C25 C24 H25 .
RP4 H25 C25 . .
RP4 S16 C15 C17 .
RP4 C17 S16 C18 .
RP4 C18 C17 C19 .
RP4 H18 C18 . .
RP4 C19 C18 C20 .
RP4 H19 C19 . .
RP4 C20 C19 C21 .
RP4 H20 C20 . .
RP4 C21 C20 C22 .
RP4 H21 C21 . .
RP4 C22 C21 H22 .
RP4 H22 C22 . END
RP4 C4 C12 . ADD
RP4 C13 C25 . ADD
RP4 C17 C22 . 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
RP4 O3 C2 deloc 1.250 0.020
RP4 C2 O1 deloc 1.250 0.020
RP4 C4 C2 single 1.507 0.020
RP4 O5 C4 single 1.432 0.020
RP4 C4 C12 single 1.524 0.020
RP4 C6 C4 single 1.510 0.020
RP4 H5 O5 single 0.967 0.020
RP4 C12 C10 single 1.524 0.020
RP4 H121 C12 single 1.092 0.020
RP4 H122 C12 single 1.092 0.020
RP4 O11 C10 single 1.432 0.020
RP4 C10 C8 single 1.524 0.020
RP4 H10 C10 single 1.099 0.020
RP4 H11 O11 single 0.967 0.020
RP4 O9 C8 single 1.432 0.020
RP4 C8 C7 single 1.500 0.020
RP4 H8 C8 single 1.099 0.020
RP4 H9 O9 single 0.967 0.020
RP4 C7 C6 double 1.340 0.020
RP4 C13 C7 single 1.500 0.020
RP4 H6 C6 single 1.077 0.020
RP4 C13 C25 double 1.390 0.020
RP4 C14 C13 single 1.390 0.020
RP4 C25 C24 single 1.390 0.020
RP4 H25 C25 single 1.083 0.020
RP4 C24 C23 double 1.390 0.020
RP4 H24 C24 single 1.083 0.020
RP4 C23 C15 single 1.390 0.020
RP4 H23 C23 single 1.083 0.020
RP4 C15 C14 double 1.390 0.020
RP4 S16 C15 single 1.695 0.020
RP4 H14 C14 single 1.083 0.020
RP4 C17 S16 single 1.695 0.020
RP4 C17 C22 double 1.390 0.020
RP4 C18 C17 single 1.390 0.020
RP4 C22 C21 single 1.390 0.020
RP4 H22 C22 single 1.083 0.020
RP4 C21 C20 double 1.390 0.020
RP4 H21 C21 single 1.083 0.020
RP4 C20 C19 single 1.390 0.020
RP4 H20 C20 single 1.083 0.020
RP4 C19 C18 double 1.390 0.020
RP4 H19 C19 single 1.083 0.020
RP4 H18 C18 single 1.083 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
RP4 O1 C2 O3 123.000 3.000
RP4 O1 C2 C4 118.500 3.000
RP4 O3 C2 C4 118.500 3.000
RP4 C2 C4 O5 109.470 3.000
RP4 C2 C4 C6 109.500 3.000
RP4 C2 C4 C12 109.470 3.000
RP4 O5 C4 C6 109.470 3.000
RP4 O5 C4 C12 109.470 3.000
RP4 C6 C4 C12 109.470 3.000
RP4 C4 O5 H5 109.470 3.000
RP4 C4 C6 H6 120.000 3.000
RP4 C4 C6 C7 120.500 3.000
RP4 H6 C6 C7 120.000 3.000
RP4 C6 C7 C8 120.000 3.000
RP4 C6 C7 C13 120.000 3.000
RP4 C8 C7 C13 120.000 3.000
RP4 C7 C8 H8 108.810 3.000
RP4 C7 C8 O9 109.470 3.000
RP4 C7 C8 C10 109.470 3.000
RP4 H8 C8 O9 109.470 3.000
RP4 H8 C8 C10 108.340 3.000
RP4 O9 C8 C10 109.470 3.000
RP4 C8 O9 H9 109.470 3.000
RP4 C8 C10 H10 108.340 3.000
RP4 C8 C10 O11 109.470 3.000
RP4 C8 C10 C12 111.000 3.000
RP4 H10 C10 O11 109.470 3.000
RP4 H10 C10 C12 108.340 3.000
RP4 O11 C10 C12 109.470 3.000
RP4 C10 O11 H11 109.470 3.000
RP4 C10 C12 H122 109.470 3.000
RP4 C10 C12 H121 109.470 3.000
RP4 C10 C12 C4 111.000 3.000
RP4 H122 C12 H121 107.900 3.000
RP4 H122 C12 C4 109.470 3.000
RP4 H121 C12 C4 109.470 3.000
RP4 C7 C13 C14 120.000 3.000
RP4 C7 C13 C25 120.000 3.000
RP4 C14 C13 C25 120.000 3.000
RP4 C13 C14 H14 120.000 3.000
RP4 C13 C14 C15 120.000 3.000
RP4 H14 C14 C15 120.000 3.000
RP4 C14 C15 C23 120.000 3.000
RP4 C14 C15 S16 120.000 3.000
RP4 C23 C15 S16 120.000 3.000
RP4 C15 C23 H23 120.000 3.000
RP4 C15 C23 C24 120.000 3.000
RP4 H23 C23 C24 120.000 3.000
RP4 C23 C24 H24 120.000 3.000
RP4 C23 C24 C25 120.000 3.000
RP4 H24 C24 C25 120.000 3.000
RP4 C24 C25 H25 120.000 3.000
RP4 C24 C25 C13 120.000 3.000
RP4 H25 C25 C13 120.000 3.000
RP4 C15 S16 C17 100.007 3.000
RP4 S16 C17 C18 120.000 3.000
RP4 S16 C17 C22 120.000 3.000
RP4 C18 C17 C22 120.000 3.000
RP4 C17 C18 H18 120.000 3.000
RP4 C17 C18 C19 120.000 3.000
RP4 H18 C18 C19 120.000 3.000
RP4 C18 C19 H19 120.000 3.000
RP4 C18 C19 C20 120.000 3.000
RP4 H19 C19 C20 120.000 3.000
RP4 C19 C20 H20 120.000 3.000
RP4 C19 C20 C21 120.000 3.000
RP4 H20 C20 C21 120.000 3.000
RP4 C20 C21 H21 120.000 3.000
RP4 C20 C21 C22 120.000 3.000
RP4 H21 C21 C22 120.000 3.000
RP4 C21 C22 H22 120.000 3.000
RP4 C21 C22 C17 120.000 3.000
RP4 H22 C22 C17 120.000 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
RP4 var_1 O1 C2 C4 C6 -84.402 20.000 1
RP4 var_2 C2 C4 C12 C10 180.000 20.000 1
RP4 var_3 C2 C4 O5 H5 -60.258 20.000 1
RP4 var_4 C2 C4 C6 C7 -150.000 20.000 1
RP4 var_5 C4 C6 C7 C13 180.000 20.000 1
RP4 var_6 C6 C7 C8 C10 -30.000 20.000 3
RP4 var_7 C7 C8 O9 H9 -60.017 20.000 1
RP4 var_8 C7 C8 C10 C12 60.000 20.000 3
RP4 var_9 C8 C10 O11 H11 60.363 20.000 1
RP4 var_10 C8 C10 C12 C4 -60.000 20.000 3
RP4 var_11 C6 C7 C13 C14 -65.332 20.000 1
RP4 CONST_1 C7 C13 C25 C24 180.000 0.000 0
RP4 CONST_2 C7 C13 C14 C15 180.000 0.000 0
RP4 CONST_3 C13 C14 C15 S16 180.000 0.000 0
RP4 CONST_4 C14 C15 C23 C24 0.000 0.000 0
RP4 CONST_5 C15 C23 C24 C25 0.000 0.000 0
RP4 CONST_6 C23 C24 C25 C13 0.000 0.000 0
RP4 var_12 C14 C15 S16 C17 -5.521 20.000 1
RP4 var_13 C15 S16 C17 C18 -85.459 20.000 1
RP4 CONST_7 S16 C17 C22 C21 180.000 0.000 0
RP4 CONST_8 S16 C17 C18 C19 180.000 0.000 0
RP4 CONST_9 C17 C18 C19 C20 0.000 0.000 0
RP4 CONST_10 C18 C19 C20 C21 0.000 0.000 0
RP4 CONST_11 C19 C20 C21 C22 0.000 0.000 0
RP4 CONST_12 C20 C21 C22 C17 0.000 0.000 0
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
RP4 chir_01 C4 C2 O5 C12 negativ
RP4 chir_02 C10 C12 O11 C8 negativ
RP4 chir_03 C8 C10 O9 C7 positiv
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
RP4 plan-1 C2 0.020
RP4 plan-1 O3 0.020
RP4 plan-1 O1 0.020
RP4 plan-1 C4 0.020
RP4 plan-2 C7 0.020
RP4 plan-2 C8 0.020
RP4 plan-2 C6 0.020
RP4 plan-2 C13 0.020
RP4 plan-2 H6 0.020
RP4 plan-3 C6 0.020
RP4 plan-3 C4 0.020
RP4 plan-3 C7 0.020
RP4 plan-3 H6 0.020
RP4 plan-4 C13 0.020
RP4 plan-4 C7 0.020
RP4 plan-4 C25 0.020
RP4 plan-4 C14 0.020
RP4 plan-4 C24 0.020
RP4 plan-4 C23 0.020
RP4 plan-4 C15 0.020
RP4 plan-4 H25 0.020
RP4 plan-4 H24 0.020
RP4 plan-4 H23 0.020
RP4 plan-4 S16 0.020
RP4 plan-4 H14 0.020
RP4 plan-5 C17 0.020
RP4 plan-5 S16 0.020
RP4 plan-5 C22 0.020
RP4 plan-5 C18 0.020
RP4 plan-5 C21 0.020
RP4 plan-5 C20 0.020
RP4 plan-5 C19 0.020
RP4 plan-5 H22 0.020
RP4 plan-5 H21 0.020
RP4 plan-5 H20 0.020
RP4 plan-5 H19 0.020
RP4 plan-5 H18 0.020
# ------------------------------------------------------
|
