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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
LPX LPX '"(2S)-3-{[(R)-(2-aminoethoxy)(hydrox' non-polymer 73 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LPX
#
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
LPX O4 O OP -0.500 0.000 0.000 0.000
LPX P1 P P 0.000 -0.460 0.966 1.026
LPX O3 O OP -0.500 -0.371 0.341 2.369
LPX O2 O O2 0.000 0.470 2.279 0.982
LPX C1 C CH2 0.000 1.893 2.229 1.106
LPX H1 H H 0.000 2.308 1.621 0.300
LPX H1A H H 0.000 2.159 1.786 2.068
LPX C2 C CH2 0.000 2.462 3.647 1.022
LPX H2 H H 0.000 2.121 4.121 0.099
LPX H2A H H 0.000 3.553 3.602 1.025
LPX N1 N NH2 0.000 1.999 4.430 2.176
LPX HN1A H H 0.000 1.395 4.007 2.872
LPX HN1 H H 0.000 2.280 5.397 2.285
LPX O1 O O2 0.000 -1.987 1.380 0.727
LPX C3 C CH2 0.000 -3.041 0.423 0.594
LPX H3 H H 0.000 -3.130 -0.150 1.519
LPX H3A H H 0.000 -2.815 -0.254 -0.233
LPX C4 C CH1 0.000 -4.358 1.151 0.313
LPX H4 H H 0.000 -4.540 1.896 1.101
LPX O5 O OH1 0.000 -4.280 1.807 -0.954
LPX HO5 H H 0.000 -4.119 1.151 -1.646
LPX C5 C CH2 0.000 -5.504 0.139 0.294
LPX H5 H H 0.000 -5.473 -0.420 1.231
LPX H5A H H 0.000 -5.335 -0.543 -0.542
LPX O6 O O2 -0.500 -6.843 0.791 0.144
LPX C6 C C 0.000 -7.881 0.093 0.112
LPX O7 O O -0.500 -7.801 -1.152 0.204
LPX C7 C CH2 0.000 -9.227 0.752 -0.046
LPX H7 H H 0.000 -9.250 1.313 -0.983
LPX H7A H H 0.000 -9.397 1.435 0.790
LPX C8 C CH2 0.000 -10.320 -0.318 -0.062
LPX H8 H H 0.000 -10.295 -0.878 0.875
LPX H8A H H 0.000 -10.147 -1.000 -0.897
LPX C9 C CH2 0.000 -11.687 0.350 -0.222
LPX H9 H H 0.000 -11.710 0.910 -1.159
LPX H9A H H 0.000 -11.857 1.033 0.613
LPX C10 C CH2 0.000 -12.780 -0.720 -0.239
LPX H10 H H 0.000 -12.754 -1.280 0.698
LPX H10A H H 0.000 -12.608 -1.402 -1.074
LPX C11 C CH2 0.000 -14.146 -0.051 -0.397
LPX H11 H H 0.000 -14.170 0.510 -1.334
LPX H11A H H 0.000 -14.317 0.631 0.438
LPX C12 C CH2 0.000 -15.239 -1.121 -0.415
LPX H12 H H 0.000 -15.213 -1.682 0.522
LPX H12A H H 0.000 -15.067 -1.803 -1.251
LPX C13 C CH2 0.000 -16.606 -0.453 -0.574
LPX H13 H H 0.000 -16.629 0.108 -1.510
LPX H13A H H 0.000 -16.776 0.229 0.262
LPX C14 C CH2 0.000 -17.699 -1.523 -0.591
LPX H14 H H 0.000 -17.673 -2.084 0.345
LPX H14A H H 0.000 -17.526 -2.205 -1.427
LPX C15 C CH2 0.000 -19.066 -0.854 -0.750
LPX H15 H H 0.000 -19.089 -0.293 -1.687
LPX H15A H H 0.000 -19.236 -0.172 0.086
LPX C16 C CH2 0.000 -20.158 -1.924 -0.768
LPX H16 H H 0.000 -20.133 -2.485 0.169
LPX H16A H H 0.000 -19.986 -2.606 -1.604
LPX C17 C CH2 0.000 -21.525 -1.255 -0.927
LPX H17 H H 0.000 -21.549 -0.694 -1.864
LPX H17A H H 0.000 -21.695 -0.573 -0.091
LPX C18 C CH2 0.000 -22.618 -2.326 -0.943
LPX H18 H H 0.000 -22.593 -2.886 -0.006
LPX H18A H H 0.000 -22.446 -3.008 -1.778
LPX C19 C CH2 0.000 -23.985 -1.657 -1.103
LPX H19 H H 0.000 -24.008 -1.097 -2.040
LPX H19A H H 0.000 -24.155 -0.974 -0.268
LPX C20 C CH2 0.000 -25.078 -2.727 -1.120
LPX H20 H H 0.000 -25.052 -3.287 -0.182
LPX H20A H H 0.000 -24.905 -3.410 -1.955
LPX C21 C CH3 0.000 -26.444 -2.059 -1.280
LPX H21B H H 0.000 -26.614 -1.396 -0.470
LPX H21A H H 0.000 -26.471 -1.515 -2.189
LPX H21 H H 0.000 -27.204 -2.798 -1.292
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
LPX O4 n/a P1 START
LPX P1 O4 O1 .
LPX O3 P1 . .
LPX O2 P1 C1 .
LPX C1 O2 C2 .
LPX H1 C1 . .
LPX H1A C1 . .
LPX C2 C1 N1 .
LPX H2 C2 . .
LPX H2A C2 . .
LPX N1 C2 HN1 .
LPX HN1A N1 . .
LPX HN1 N1 . .
LPX O1 P1 C3 .
LPX C3 O1 C4 .
LPX H3 C3 . .
LPX H3A C3 . .
LPX C4 C3 C5 .
LPX H4 C4 . .
LPX O5 C4 HO5 .
LPX HO5 O5 . .
LPX C5 C4 O6 .
LPX H5 C5 . .
LPX H5A C5 . .
LPX O6 C5 C6 .
LPX C6 O6 C7 .
LPX O7 C6 . .
LPX C7 C6 C8 .
LPX H7 C7 . .
LPX H7A C7 . .
LPX C8 C7 C9 .
LPX H8 C8 . .
LPX H8A C8 . .
LPX C9 C8 C10 .
LPX H9 C9 . .
LPX H9A C9 . .
LPX C10 C9 C11 .
LPX H10 C10 . .
LPX H10A C10 . .
LPX C11 C10 C12 .
LPX H11 C11 . .
LPX H11A C11 . .
LPX C12 C11 C13 .
LPX H12 C12 . .
LPX H12A C12 . .
LPX C13 C12 C14 .
LPX H13 C13 . .
LPX H13A C13 . .
LPX C14 C13 C15 .
LPX H14 C14 . .
LPX H14A C14 . .
LPX C15 C14 C16 .
LPX H15 C15 . .
LPX H15A C15 . .
LPX C16 C15 C17 .
LPX H16 C16 . .
LPX H16A C16 . .
LPX C17 C16 C18 .
LPX H17 C17 . .
LPX H17A C17 . .
LPX C18 C17 C19 .
LPX H18 C18 . .
LPX H18A C18 . .
LPX C19 C18 C20 .
LPX H19 C19 . .
LPX H19A C19 . .
LPX C20 C19 C21 .
LPX H20 C20 . .
LPX H20A C20 . .
LPX C21 C20 H21 .
LPX H21B C21 . .
LPX H21A C21 . .
LPX H21 C21 . 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
LPX O7 C6 deloc 1.220 0.020
LPX C6 O6 deloc 1.454 0.020
LPX C7 C6 single 1.510 0.020
LPX O6 C5 single 1.426 0.020
LPX C5 C4 single 1.524 0.020
LPX O5 C4 single 1.432 0.020
LPX C4 C3 single 1.524 0.020
LPX C3 O1 single 1.426 0.020
LPX O1 P1 single 1.610 0.020
LPX O3 P1 deloc 1.510 0.020
LPX O2 P1 single 1.610 0.020
LPX P1 O4 deloc 1.510 0.020
LPX C1 O2 single 1.426 0.020
LPX C2 C1 single 1.524 0.020
LPX N1 C2 single 1.450 0.020
LPX C8 C7 single 1.524 0.020
LPX C9 C8 single 1.524 0.020
LPX C10 C9 single 1.524 0.020
LPX C11 C10 single 1.524 0.020
LPX C12 C11 single 1.524 0.020
LPX C13 C12 single 1.524 0.020
LPX C14 C13 single 1.524 0.020
LPX C15 C14 single 1.524 0.020
LPX C16 C15 single 1.524 0.020
LPX C17 C16 single 1.524 0.020
LPX C18 C17 single 1.524 0.020
LPX C19 C18 single 1.524 0.020
LPX C20 C19 single 1.524 0.020
LPX C21 C20 single 1.513 0.020
LPX H5 C5 single 1.092 0.020
LPX H5A C5 single 1.092 0.020
LPX H4 C4 single 1.099 0.020
LPX HO5 O5 single 0.967 0.020
LPX H3 C3 single 1.092 0.020
LPX H3A C3 single 1.092 0.020
LPX H1 C1 single 1.092 0.020
LPX H1A C1 single 1.092 0.020
LPX H2 C2 single 1.092 0.020
LPX H2A C2 single 1.092 0.020
LPX HN1 N1 single 1.010 0.020
LPX HN1A N1 single 1.010 0.020
LPX H7 C7 single 1.092 0.020
LPX H7A C7 single 1.092 0.020
LPX H8 C8 single 1.092 0.020
LPX H8A C8 single 1.092 0.020
LPX H9 C9 single 1.092 0.020
LPX H9A C9 single 1.092 0.020
LPX H10 C10 single 1.092 0.020
LPX H10A C10 single 1.092 0.020
LPX H11 C11 single 1.092 0.020
LPX H11A C11 single 1.092 0.020
LPX H12 C12 single 1.092 0.020
LPX H12A C12 single 1.092 0.020
LPX H13 C13 single 1.092 0.020
LPX H13A C13 single 1.092 0.020
LPX H14 C14 single 1.092 0.020
LPX H14A C14 single 1.092 0.020
LPX H15 C15 single 1.092 0.020
LPX H15A C15 single 1.092 0.020
LPX H16 C16 single 1.092 0.020
LPX H16A C16 single 1.092 0.020
LPX H17 C17 single 1.092 0.020
LPX H17A C17 single 1.092 0.020
LPX H18 C18 single 1.092 0.020
LPX H18A C18 single 1.092 0.020
LPX H19 C19 single 1.092 0.020
LPX H19A C19 single 1.092 0.020
LPX H20 C20 single 1.092 0.020
LPX H20A C20 single 1.092 0.020
LPX H21 C21 single 1.059 0.020
LPX H21A C21 single 1.059 0.020
LPX H21B C21 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
LPX O4 P1 O3 119.900 3.000
LPX O4 P1 O2 108.200 3.000
LPX O4 P1 O1 108.200 3.000
LPX O3 P1 O2 108.200 3.000
LPX O3 P1 O1 108.200 3.000
LPX O2 P1 O1 102.600 3.000
LPX P1 O2 C1 120.500 3.000
LPX O2 C1 H1 109.470 3.000
LPX O2 C1 H1A 109.470 3.000
LPX O2 C1 C2 109.470 3.000
LPX H1 C1 H1A 107.900 3.000
LPX H1 C1 C2 109.470 3.000
LPX H1A C1 C2 109.470 3.000
LPX C1 C2 H2 109.470 3.000
LPX C1 C2 H2A 109.470 3.000
LPX C1 C2 N1 109.470 3.000
LPX H2 C2 H2A 107.900 3.000
LPX H2 C2 N1 109.470 3.000
LPX H2A C2 N1 109.470 3.000
LPX C2 N1 HN1A 120.000 3.000
LPX C2 N1 HN1 120.000 3.000
LPX HN1A N1 HN1 120.000 3.000
LPX P1 O1 C3 120.500 3.000
LPX O1 C3 H3 109.470 3.000
LPX O1 C3 H3A 109.470 3.000
LPX O1 C3 C4 109.470 3.000
LPX H3 C3 H3A 107.900 3.000
LPX H3 C3 C4 109.470 3.000
LPX H3A C3 C4 109.470 3.000
LPX C3 C4 H4 108.340 3.000
LPX C3 C4 O5 109.470 3.000
LPX C3 C4 C5 109.470 3.000
LPX H4 C4 O5 109.470 3.000
LPX H4 C4 C5 108.340 3.000
LPX O5 C4 C5 109.470 3.000
LPX C4 O5 HO5 109.470 3.000
LPX C4 C5 H5 109.470 3.000
LPX C4 C5 H5A 109.470 3.000
LPX C4 C5 O6 109.470 3.000
LPX H5 C5 H5A 107.900 3.000
LPX H5 C5 O6 109.470 3.000
LPX H5A C5 O6 109.470 3.000
LPX C5 O6 C6 120.000 3.000
LPX O6 C6 O7 119.000 3.000
LPX O6 C6 C7 120.000 3.000
LPX O7 C6 C7 120.500 3.000
LPX C6 C7 H7 109.470 3.000
LPX C6 C7 H7A 109.470 3.000
LPX C6 C7 C8 109.470 3.000
LPX H7 C7 H7A 107.900 3.000
LPX H7 C7 C8 109.470 3.000
LPX H7A C7 C8 109.470 3.000
LPX C7 C8 H8 109.470 3.000
LPX C7 C8 H8A 109.470 3.000
LPX C7 C8 C9 111.000 3.000
LPX H8 C8 H8A 107.900 3.000
LPX H8 C8 C9 109.470 3.000
LPX H8A C8 C9 109.470 3.000
LPX C8 C9 H9 109.470 3.000
LPX C8 C9 H9A 109.470 3.000
LPX C8 C9 C10 111.000 3.000
LPX H9 C9 H9A 107.900 3.000
LPX H9 C9 C10 109.470 3.000
LPX H9A C9 C10 109.470 3.000
LPX C9 C10 H10 109.470 3.000
LPX C9 C10 H10A 109.470 3.000
LPX C9 C10 C11 111.000 3.000
LPX H10 C10 H10A 107.900 3.000
LPX H10 C10 C11 109.470 3.000
LPX H10A C10 C11 109.470 3.000
LPX C10 C11 H11 109.470 3.000
LPX C10 C11 H11A 109.470 3.000
LPX C10 C11 C12 111.000 3.000
LPX H11 C11 H11A 107.900 3.000
LPX H11 C11 C12 109.470 3.000
LPX H11A C11 C12 109.470 3.000
LPX C11 C12 H12 109.470 3.000
LPX C11 C12 H12A 109.470 3.000
LPX C11 C12 C13 111.000 3.000
LPX H12 C12 H12A 107.900 3.000
LPX H12 C12 C13 109.470 3.000
LPX H12A C12 C13 109.470 3.000
LPX C12 C13 H13 109.470 3.000
LPX C12 C13 H13A 109.470 3.000
LPX C12 C13 C14 111.000 3.000
LPX H13 C13 H13A 107.900 3.000
LPX H13 C13 C14 109.470 3.000
LPX H13A C13 C14 109.470 3.000
LPX C13 C14 H14 109.470 3.000
LPX C13 C14 H14A 109.470 3.000
LPX C13 C14 C15 111.000 3.000
LPX H14 C14 H14A 107.900 3.000
LPX H14 C14 C15 109.470 3.000
LPX H14A C14 C15 109.470 3.000
LPX C14 C15 H15 109.470 3.000
LPX C14 C15 H15A 109.470 3.000
LPX C14 C15 C16 111.000 3.000
LPX H15 C15 H15A 107.900 3.000
LPX H15 C15 C16 109.470 3.000
LPX H15A C15 C16 109.470 3.000
LPX C15 C16 H16 109.470 3.000
LPX C15 C16 H16A 109.470 3.000
LPX C15 C16 C17 111.000 3.000
LPX H16 C16 H16A 107.900 3.000
LPX H16 C16 C17 109.470 3.000
LPX H16A C16 C17 109.470 3.000
LPX C16 C17 H17 109.470 3.000
LPX C16 C17 H17A 109.470 3.000
LPX C16 C17 C18 111.000 3.000
LPX H17 C17 H17A 107.900 3.000
LPX H17 C17 C18 109.470 3.000
LPX H17A C17 C18 109.470 3.000
LPX C17 C18 H18 109.470 3.000
LPX C17 C18 H18A 109.470 3.000
LPX C17 C18 C19 111.000 3.000
LPX H18 C18 H18A 107.900 3.000
LPX H18 C18 C19 109.470 3.000
LPX H18A C18 C19 109.470 3.000
LPX C18 C19 H19 109.470 3.000
LPX C18 C19 H19A 109.470 3.000
LPX C18 C19 C20 111.000 3.000
LPX H19 C19 H19A 107.900 3.000
LPX H19 C19 C20 109.470 3.000
LPX H19A C19 C20 109.470 3.000
LPX C19 C20 H20 109.470 3.000
LPX C19 C20 H20A 109.470 3.000
LPX C19 C20 C21 111.000 3.000
LPX H20 C20 H20A 107.900 3.000
LPX H20 C20 C21 109.470 3.000
LPX H20A C20 C21 109.470 3.000
LPX C20 C21 H21B 109.470 3.000
LPX C20 C21 H21A 109.470 3.000
LPX C20 C21 H21 109.470 3.000
LPX H21B C21 H21A 109.470 3.000
LPX H21B C21 H21 109.470 3.000
LPX H21A C21 H21 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
LPX var_1 O4 P1 O2 C1 -55.055 20.000 1
LPX var_2 P1 O2 C1 C2 -179.995 20.000 1
LPX var_3 O2 C1 C2 N1 65.050 20.000 3
LPX var_4 C1 C2 N1 HN1 179.956 20.000 1
LPX var_5 O4 P1 O1 C3 55.059 20.000 1
LPX var_6 P1 O1 C3 C4 179.983 20.000 1
LPX var_7 O1 C3 C4 C5 -175.035 20.000 3
LPX var_8 C3 C4 O5 HO5 59.937 20.000 1
LPX var_9 C3 C4 C5 O6 174.984 20.000 3
LPX var_10 C4 C5 O6 C6 -179.996 20.000 1
LPX var_11 C5 O6 C6 C7 -179.723 20.000 1
LPX var_12 O6 C6 C7 C8 179.731 20.000 3
LPX var_13 C6 C7 C8 C9 -179.986 20.000 3
LPX var_14 C7 C8 C9 C10 180.000 20.000 3
LPX var_15 C8 C9 C10 C11 179.957 20.000 3
LPX var_16 C9 C10 C11 C12 179.960 20.000 3
LPX var_17 C10 C11 C12 C13 -179.997 20.000 3
LPX var_18 C11 C12 C13 C14 180.000 20.000 3
LPX var_19 C12 C13 C14 C15 179.997 20.000 3
LPX var_20 C13 C14 C15 C16 180.000 20.000 3
LPX var_21 C14 C15 C16 C17 180.000 20.000 3
LPX var_22 C15 C16 C17 C18 -179.964 20.000 3
LPX var_23 C16 C17 C18 C19 -179.960 20.000 3
LPX var_24 C17 C18 C19 C20 -179.997 20.000 3
LPX var_25 C18 C19 C20 C21 -179.997 20.000 3
LPX var_26 C19 C20 C21 H21 179.989 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
LPX chir_01 C4 C5 O5 C3 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
LPX plan-1 C6 0.020
LPX plan-1 O7 0.020
LPX plan-1 O6 0.020
LPX plan-1 C7 0.020
LPX plan-2 N1 0.020
LPX plan-2 C2 0.020
LPX plan-2 HN1 0.020
LPX plan-2 HN1A 0.020
# ------------------------------------------------------
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