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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
LP4 LP4 '"(R)-((2R,3S,4R,5S)-2-(HYDROXYMETHYL' non-polymer 111 47 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LP4
#
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
LP4 O7 O O 0.000 0.000 0.000 0.000
LP4 C7 C C 0.000 -0.354 0.223 1.156
LP4 C8 C CH2 0.000 0.587 0.155 2.348
LP4 H81 H H 0.000 0.176 -0.570 3.054
LP4 H82 H H 0.000 0.605 1.143 2.813
LP4 C16 C CH1 0.000 2.011 -0.256 1.962
LP4 H16 H H 0.000 2.427 0.492 1.273
LP4 C17 C CH2 0.000 2.910 -0.353 3.202
LP4 H171 H H 0.000 2.452 -1.087 3.868
LP4 H172 H H 0.000 2.895 0.629 3.680
LP4 C18 C CH2 0.000 4.359 -0.759 2.908
LP4 H181 H H 0.000 4.770 -0.025 2.211
LP4 H182 H H 0.000 4.333 -1.740 2.429
LP4 C19 C CH2 0.000 5.238 -0.824 4.159
LP4 H191 H H 0.000 4.777 -1.508 4.874
LP4 H192 H H 0.000 5.295 0.175 4.597
LP4 C20 C CH2 0.000 6.648 -1.314 3.818
LP4 H201 H H 0.000 7.078 -0.605 3.107
LP4 H202 H H 0.000 6.548 -2.291 3.341
LP4 C21 C CH2 0.000 7.564 -1.432 5.040
LP4 H211 H H 0.000 7.062 -2.111 5.732
LP4 H212 H H 0.000 7.612 -0.434 5.482
LP4 C22 C CH2 0.000 8.983 -1.938 4.763
LP4 H221 H H 0.000 9.438 -1.213 4.085
LP4 H222 H H 0.000 8.869 -2.894 4.247
LP4 C23 C CH2 0.000 9.877 -2.122 5.993
LP4 H231 H H 0.000 9.353 -2.789 6.682
LP4 H232 H H 0.000 9.998 -1.142 6.459
LP4 C24 C CH2 0.000 11.253 -2.706 5.663
LP4 H241 H H 0.000 11.732 -2.068 4.917
LP4 H242 H H 0.000 11.117 -3.708 5.250
LP4 C25 C CH2 0.000 12.133 -2.782 6.912
LP4 H251 H H 0.000 11.604 -3.391 7.649
LP4 H252 H H 0.000 12.246 -1.766 7.296
LP4 C26 C CH2 0.000 13.514 -3.386 6.646
LP4 H261 H H 0.000 14.009 -2.752 5.907
LP4 H262 H H 0.000 13.359 -4.381 6.226
LP4 C27 C CH3 0.000 14.384 -3.489 7.890
LP4 H273 H H 0.000 15.357 -3.807 7.617
LP4 H272 H H 0.000 14.442 -2.542 8.361
LP4 H271 H H 0.000 13.960 -4.191 8.561
LP4 O44 O OH1 0.000 1.969 -1.522 1.305
LP4 HO44 H H 0.000 2.274 -1.421 0.393
LP4 N2 N NH1 0.000 -1.643 0.565 1.539
LP4 HN2 H H 0.000 -1.835 0.728 2.517
LP4 C2 C CH1 0.000 -2.721 0.696 0.583
LP4 H2 H H 0.000 -2.510 0.020 -0.256
LP4 C1 C CH2 0.000 -4.048 0.268 1.207
LP4 H11 H H 0.000 -3.906 -0.705 1.681
LP4 H12 H H 0.000 -4.788 0.178 0.409
LP4 O5 O O2 0.000 -4.506 1.209 2.177
LP4 C5 C CH1 0.000 -4.725 2.534 1.681
LP4 H5 H H 0.000 -4.927 3.168 2.555
LP4 C6 C CH2 0.000 -5.972 2.594 0.801
LP4 H61 H H 0.000 -5.808 2.020 -0.114
LP4 H62 H H 0.000 -6.194 3.631 0.543
LP4 O6 O OH1 0.000 -7.059 2.040 1.519
LP4 HO6 H H 0.000 -7.237 1.149 1.191
LP4 C3 C CH1 0.000 -2.799 2.124 0.029
LP4 H3 H H 0.000 -1.775 2.474 -0.161
LP4 C4 C CH1 0.000 -3.462 3.096 1.012
LP4 H4 H H 0.000 -3.728 4.016 0.473
LP4 O4 O O2 0.000 -2.519 3.420 2.038
LP4 P45 P P 0.000 -1.131 4.123 1.606
LP4 O47 O OP -0.666 -0.585 3.169 0.567
LP4 O46 O OP -0.666 -1.571 5.316 0.786
LP4 O48 O OP -0.666 -0.187 4.435 2.747
LP4 O3 O O2 -0.500 -3.552 2.187 -1.245
LP4 C28 C C 0.000 -3.669 3.280 -1.842
LP4 O42 O O -0.500 -2.842 4.218 -1.816
LP4 C29 C CH2 0.000 -4.971 3.280 -2.617
LP4 H291 H H 0.000 -5.789 3.157 -1.904
LP4 H292 H H 0.000 -4.956 2.430 -3.302
LP4 C30 C CH1 0.000 -5.175 4.574 -3.411
LP4 H30 H H 0.000 -4.371 4.669 -4.154
LP4 O43 O OH1 0.000 -5.109 5.684 -2.510
LP4 HO43 H H 0.000 -4.990 5.359 -1.607
LP4 C31 C CH2 0.000 -6.530 4.641 -4.129
LP4 H311 H H 0.000 -6.537 5.591 -4.668
LP4 H312 H H 0.000 -7.286 4.664 -3.342
LP4 C32 C CH2 0.000 -6.837 3.499 -5.101
LP4 H321 H H 0.000 -7.854 3.651 -5.471
LP4 H322 H H 0.000 -6.793 2.567 -4.534
LP4 C33 C CH2 0.000 -5.869 3.425 -6.283
LP4 H331 H H 0.000 -4.868 3.217 -5.899
LP4 H332 H H 0.000 -5.869 4.390 -6.793
LP4 C34 C CH2 0.000 -6.278 2.326 -7.266
LP4 H341 H H 0.000 -7.294 2.530 -7.610
LP4 H342 H H 0.000 -6.258 1.368 -6.743
LP4 C35 C CH2 0.000 -5.332 2.273 -8.468
LP4 H351 H H 0.000 -4.324 2.055 -8.108
LP4 H352 H H 0.000 -5.338 3.248 -8.960
LP4 C36 C CH2 0.000 -5.764 1.195 -9.465
LP4 H361 H H 0.000 -6.786 1.426 -9.773
LP4 H362 H H 0.000 -5.751 0.239 -8.938
LP4 C37 C CH2 0.000 -4.863 1.111 -10.700
LP4 H371 H H 0.000 -3.861 0.846 -10.356
LP4 H372 H H 0.000 -4.840 2.104 -11.155
LP4 C38 C CH2 0.000 -5.338 0.086 -11.731
LP4 H381 H H 0.000 -6.341 0.365 -12.062
LP4 H382 H H 0.000 -5.373 -0.896 -11.254
LP4 C39 C CH2 0.000 -4.398 0.035 -12.937
LP4 H391 H H 0.000 -3.394 -0.210 -12.583
LP4 H392 H H 0.000 -4.386 1.020 -13.408
LP4 C40 C CH2 0.000 -4.851 -1.012 -13.954
LP4 H401 H H 0.000 -5.869 -0.770 -14.267
LP4 H402 H H 0.000 -4.844 -1.990 -13.468
LP4 C41 C CH3 0.000 -3.939 -1.041 -15.170
LP4 H413 H H 0.000 -4.283 -1.773 -15.854
LP4 H412 H H 0.000 -3.942 -0.091 -15.639
LP4 H411 H H 0.000 -2.952 -1.280 -14.867
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
LP4 O7 n/a C7 START
LP4 C7 O7 N2 .
LP4 C8 C7 C16 .
LP4 H81 C8 . .
LP4 H82 C8 . .
LP4 C16 C8 O44 .
LP4 H16 C16 . .
LP4 C17 C16 C18 .
LP4 H171 C17 . .
LP4 H172 C17 . .
LP4 C18 C17 C19 .
LP4 H181 C18 . .
LP4 H182 C18 . .
LP4 C19 C18 C20 .
LP4 H191 C19 . .
LP4 H192 C19 . .
LP4 C20 C19 C21 .
LP4 H201 C20 . .
LP4 H202 C20 . .
LP4 C21 C20 C22 .
LP4 H211 C21 . .
LP4 H212 C21 . .
LP4 C22 C21 C23 .
LP4 H221 C22 . .
LP4 H222 C22 . .
LP4 C23 C22 C24 .
LP4 H231 C23 . .
LP4 H232 C23 . .
LP4 C24 C23 C25 .
LP4 H241 C24 . .
LP4 H242 C24 . .
LP4 C25 C24 C26 .
LP4 H251 C25 . .
LP4 H252 C25 . .
LP4 C26 C25 C27 .
LP4 H261 C26 . .
LP4 H262 C26 . .
LP4 C27 C26 H271 .
LP4 H273 C27 . .
LP4 H272 C27 . .
LP4 H271 C27 . .
LP4 O44 C16 HO44 .
LP4 HO44 O44 . .
LP4 N2 C7 C2 .
LP4 HN2 N2 . .
LP4 C2 N2 C3 .
LP4 H2 C2 . .
LP4 C1 C2 O5 .
LP4 H11 C1 . .
LP4 H12 C1 . .
LP4 O5 C1 C5 .
LP4 C5 O5 C6 .
LP4 H5 C5 . .
LP4 C6 C5 O6 .
LP4 H61 C6 . .
LP4 H62 C6 . .
LP4 O6 C6 HO6 .
LP4 HO6 O6 . .
LP4 C3 C2 O3 .
LP4 H3 C3 . .
LP4 C4 C3 O4 .
LP4 H4 C4 . .
LP4 O4 C4 P45 .
LP4 P45 O4 O48 .
LP4 O47 P45 . .
LP4 O46 P45 . .
LP4 O48 P45 . .
LP4 O3 C3 C28 .
LP4 C28 O3 C29 .
LP4 O42 C28 . .
LP4 C29 C28 C30 .
LP4 H291 C29 . .
LP4 H292 C29 . .
LP4 C30 C29 C31 .
LP4 H30 C30 . .
LP4 O43 C30 HO43 .
LP4 HO43 O43 . .
LP4 C31 C30 C32 .
LP4 H311 C31 . .
LP4 H312 C31 . .
LP4 C32 C31 C33 .
LP4 H321 C32 . .
LP4 H322 C32 . .
LP4 C33 C32 C34 .
LP4 H331 C33 . .
LP4 H332 C33 . .
LP4 C34 C33 C35 .
LP4 H341 C34 . .
LP4 H342 C34 . .
LP4 C35 C34 C36 .
LP4 H351 C35 . .
LP4 H352 C35 . .
LP4 C36 C35 C37 .
LP4 H361 C36 . .
LP4 H362 C36 . .
LP4 C37 C36 C38 .
LP4 H371 C37 . .
LP4 H372 C37 . .
LP4 C38 C37 C39 .
LP4 H381 C38 . .
LP4 H382 C38 . .
LP4 C39 C38 C40 .
LP4 H391 C39 . .
LP4 H392 C39 . .
LP4 C40 C39 C41 .
LP4 H401 C40 . .
LP4 H402 C40 . .
LP4 C41 C40 H411 .
LP4 H413 C41 . .
LP4 H412 C41 . .
LP4 H411 C41 . END
LP4 C4 C5 . 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
LP4 O48 P45 deloc 1.510 0.020
LP4 O47 P45 deloc 1.510 0.020
LP4 P45 O4 single 1.610 0.020
LP4 O46 P45 deloc 1.510 0.020
LP4 O4 C4 single 1.426 0.020
LP4 C4 C3 single 1.524 0.020
LP4 C4 C5 single 1.524 0.020
LP4 H4 C4 single 1.099 0.020
LP4 C6 C5 single 1.524 0.020
LP4 C5 O5 single 1.426 0.020
LP4 H5 C5 single 1.099 0.020
LP4 O5 C1 single 1.426 0.020
LP4 O6 C6 single 1.432 0.020
LP4 H61 C6 single 1.092 0.020
LP4 H62 C6 single 1.092 0.020
LP4 HO6 O6 single 0.967 0.020
LP4 O3 C3 single 1.426 0.020
LP4 C3 C2 single 1.524 0.020
LP4 H3 C3 single 1.099 0.020
LP4 C28 O3 deloc 1.454 0.020
LP4 C29 C28 single 1.510 0.020
LP4 O42 C28 deloc 1.220 0.020
LP4 C30 C29 single 1.524 0.020
LP4 H291 C29 single 1.092 0.020
LP4 H292 C29 single 1.092 0.020
LP4 C31 C30 single 1.524 0.020
LP4 O43 C30 single 1.432 0.020
LP4 H30 C30 single 1.099 0.020
LP4 HO43 O43 single 0.967 0.020
LP4 C32 C31 single 1.524 0.020
LP4 H311 C31 single 1.092 0.020
LP4 H312 C31 single 1.092 0.020
LP4 C33 C32 single 1.524 0.020
LP4 H321 C32 single 1.092 0.020
LP4 H322 C32 single 1.092 0.020
LP4 C34 C33 single 1.524 0.020
LP4 H331 C33 single 1.092 0.020
LP4 H332 C33 single 1.092 0.020
LP4 C35 C34 single 1.524 0.020
LP4 H341 C34 single 1.092 0.020
LP4 H342 C34 single 1.092 0.020
LP4 C36 C35 single 1.524 0.020
LP4 H351 C35 single 1.092 0.020
LP4 H352 C35 single 1.092 0.020
LP4 C37 C36 single 1.524 0.020
LP4 H361 C36 single 1.092 0.020
LP4 H362 C36 single 1.092 0.020
LP4 C38 C37 single 1.524 0.020
LP4 H371 C37 single 1.092 0.020
LP4 H372 C37 single 1.092 0.020
LP4 C39 C38 single 1.524 0.020
LP4 H381 C38 single 1.092 0.020
LP4 H382 C38 single 1.092 0.020
LP4 C40 C39 single 1.524 0.020
LP4 H391 C39 single 1.092 0.020
LP4 H392 C39 single 1.092 0.020
LP4 C41 C40 single 1.513 0.020
LP4 H401 C40 single 1.092 0.020
LP4 H402 C40 single 1.092 0.020
LP4 H411 C41 single 1.059 0.020
LP4 H412 C41 single 1.059 0.020
LP4 H413 C41 single 1.059 0.020
LP4 C2 N2 single 1.450 0.020
LP4 C1 C2 single 1.524 0.020
LP4 H2 C2 single 1.099 0.020
LP4 H11 C1 single 1.092 0.020
LP4 H12 C1 single 1.092 0.020
LP4 N2 C7 single 1.330 0.020
LP4 HN2 N2 single 1.010 0.020
LP4 C8 C7 single 1.510 0.020
LP4 C7 O7 double 1.220 0.020
LP4 C16 C8 single 1.524 0.020
LP4 H81 C8 single 1.092 0.020
LP4 H82 C8 single 1.092 0.020
LP4 C17 C16 single 1.524 0.020
LP4 O44 C16 single 1.432 0.020
LP4 H16 C16 single 1.099 0.020
LP4 HO44 O44 single 0.967 0.020
LP4 C18 C17 single 1.524 0.020
LP4 H171 C17 single 1.092 0.020
LP4 H172 C17 single 1.092 0.020
LP4 C19 C18 single 1.524 0.020
LP4 H181 C18 single 1.092 0.020
LP4 H182 C18 single 1.092 0.020
LP4 C20 C19 single 1.524 0.020
LP4 H191 C19 single 1.092 0.020
LP4 H192 C19 single 1.092 0.020
LP4 C21 C20 single 1.524 0.020
LP4 H201 C20 single 1.092 0.020
LP4 H202 C20 single 1.092 0.020
LP4 C22 C21 single 1.524 0.020
LP4 H211 C21 single 1.092 0.020
LP4 H212 C21 single 1.092 0.020
LP4 C23 C22 single 1.524 0.020
LP4 H221 C22 single 1.092 0.020
LP4 H222 C22 single 1.092 0.020
LP4 C24 C23 single 1.524 0.020
LP4 H231 C23 single 1.092 0.020
LP4 H232 C23 single 1.092 0.020
LP4 C25 C24 single 1.524 0.020
LP4 H241 C24 single 1.092 0.020
LP4 H242 C24 single 1.092 0.020
LP4 C26 C25 single 1.524 0.020
LP4 H251 C25 single 1.092 0.020
LP4 H252 C25 single 1.092 0.020
LP4 C27 C26 single 1.513 0.020
LP4 H261 C26 single 1.092 0.020
LP4 H262 C26 single 1.092 0.020
LP4 H271 C27 single 1.059 0.020
LP4 H272 C27 single 1.059 0.020
LP4 H273 C27 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
LP4 O7 C7 C8 120.500 3.000
LP4 O7 C7 N2 123.000 3.000
LP4 C8 C7 N2 116.500 3.000
LP4 C7 C8 H81 109.470 3.000
LP4 C7 C8 H82 109.470 3.000
LP4 C7 C8 C16 109.470 3.000
LP4 H81 C8 H82 107.900 3.000
LP4 H81 C8 C16 109.470 3.000
LP4 H82 C8 C16 109.470 3.000
LP4 C8 C16 H16 108.340 3.000
LP4 C8 C16 C17 109.470 3.000
LP4 C8 C16 O44 109.470 3.000
LP4 H16 C16 C17 108.340 3.000
LP4 H16 C16 O44 109.470 3.000
LP4 C17 C16 O44 109.470 3.000
LP4 C16 C17 H171 109.470 3.000
LP4 C16 C17 H172 109.470 3.000
LP4 C16 C17 C18 111.000 3.000
LP4 H171 C17 H172 107.900 3.000
LP4 H171 C17 C18 109.470 3.000
LP4 H172 C17 C18 109.470 3.000
LP4 C17 C18 H181 109.470 3.000
LP4 C17 C18 H182 109.470 3.000
LP4 C17 C18 C19 111.000 3.000
LP4 H181 C18 H182 107.900 3.000
LP4 H181 C18 C19 109.470 3.000
LP4 H182 C18 C19 109.470 3.000
LP4 C18 C19 H191 109.470 3.000
LP4 C18 C19 H192 109.470 3.000
LP4 C18 C19 C20 111.000 3.000
LP4 H191 C19 H192 107.900 3.000
LP4 H191 C19 C20 109.470 3.000
LP4 H192 C19 C20 109.470 3.000
LP4 C19 C20 H201 109.470 3.000
LP4 C19 C20 H202 109.470 3.000
LP4 C19 C20 C21 111.000 3.000
LP4 H201 C20 H202 107.900 3.000
LP4 H201 C20 C21 109.470 3.000
LP4 H202 C20 C21 109.470 3.000
LP4 C20 C21 H211 109.470 3.000
LP4 C20 C21 H212 109.470 3.000
LP4 C20 C21 C22 111.000 3.000
LP4 H211 C21 H212 107.900 3.000
LP4 H211 C21 C22 109.470 3.000
LP4 H212 C21 C22 109.470 3.000
LP4 C21 C22 H221 109.470 3.000
LP4 C21 C22 H222 109.470 3.000
LP4 C21 C22 C23 111.000 3.000
LP4 H221 C22 H222 107.900 3.000
LP4 H221 C22 C23 109.470 3.000
LP4 H222 C22 C23 109.470 3.000
LP4 C22 C23 H231 109.470 3.000
LP4 C22 C23 H232 109.470 3.000
LP4 C22 C23 C24 111.000 3.000
LP4 H231 C23 H232 107.900 3.000
LP4 H231 C23 C24 109.470 3.000
LP4 H232 C23 C24 109.470 3.000
LP4 C23 C24 H241 109.470 3.000
LP4 C23 C24 H242 109.470 3.000
LP4 C23 C24 C25 111.000 3.000
LP4 H241 C24 H242 107.900 3.000
LP4 H241 C24 C25 109.470 3.000
LP4 H242 C24 C25 109.470 3.000
LP4 C24 C25 H251 109.470 3.000
LP4 C24 C25 H252 109.470 3.000
LP4 C24 C25 C26 111.000 3.000
LP4 H251 C25 H252 107.900 3.000
LP4 H251 C25 C26 109.470 3.000
LP4 H252 C25 C26 109.470 3.000
LP4 C25 C26 H261 109.470 3.000
LP4 C25 C26 H262 109.470 3.000
LP4 C25 C26 C27 111.000 3.000
LP4 H261 C26 H262 107.900 3.000
LP4 H261 C26 C27 109.470 3.000
LP4 H262 C26 C27 109.470 3.000
LP4 C26 C27 H273 109.470 3.000
LP4 C26 C27 H272 109.470 3.000
LP4 C26 C27 H271 109.470 3.000
LP4 H273 C27 H272 109.470 3.000
LP4 H273 C27 H271 109.470 3.000
LP4 H272 C27 H271 109.470 3.000
LP4 C16 O44 HO44 109.470 3.000
LP4 C7 N2 HN2 120.000 3.000
LP4 C7 N2 C2 121.500 3.000
LP4 HN2 N2 C2 118.500 3.000
LP4 N2 C2 H2 108.550 3.000
LP4 N2 C2 C1 110.000 3.000
LP4 N2 C2 C3 110.000 3.000
LP4 H2 C2 C1 108.340 3.000
LP4 H2 C2 C3 108.340 3.000
LP4 C1 C2 C3 111.000 3.000
LP4 C2 C1 H11 109.470 3.000
LP4 C2 C1 H12 109.470 3.000
LP4 C2 C1 O5 109.470 3.000
LP4 H11 C1 H12 107.900 3.000
LP4 H11 C1 O5 109.470 3.000
LP4 H12 C1 O5 109.470 3.000
LP4 C1 O5 C5 111.800 3.000
LP4 O5 C5 H5 109.470 3.000
LP4 O5 C5 C6 109.470 3.000
LP4 O5 C5 C4 109.470 3.000
LP4 H5 C5 C6 108.340 3.000
LP4 H5 C5 C4 108.340 3.000
LP4 C6 C5 C4 111.000 3.000
LP4 C5 C6 H61 109.470 3.000
LP4 C5 C6 H62 109.470 3.000
LP4 C5 C6 O6 109.470 3.000
LP4 H61 C6 H62 107.900 3.000
LP4 H61 C6 O6 109.470 3.000
LP4 H62 C6 O6 109.470 3.000
LP4 C6 O6 HO6 109.470 3.000
LP4 C2 C3 H3 108.340 3.000
LP4 C2 C3 C4 111.000 3.000
LP4 C2 C3 O3 109.470 3.000
LP4 H3 C3 C4 108.340 3.000
LP4 H3 C3 O3 109.470 3.000
LP4 C4 C3 O3 109.470 3.000
LP4 C3 C4 H4 108.340 3.000
LP4 C3 C4 O4 109.470 3.000
LP4 C3 C4 C5 111.000 3.000
LP4 H4 C4 O4 109.470 3.000
LP4 H4 C4 C5 108.340 3.000
LP4 O4 C4 C5 109.470 3.000
LP4 C4 O4 P45 120.500 3.000
LP4 O4 P45 O47 108.200 3.000
LP4 O4 P45 O46 108.200 3.000
LP4 O4 P45 O48 108.200 3.000
LP4 O47 P45 O46 119.900 3.000
LP4 O47 P45 O48 119.900 3.000
LP4 O46 P45 O48 119.900 3.000
LP4 C3 O3 C28 111.800 3.000
LP4 O3 C28 O42 119.000 3.000
LP4 O3 C28 C29 120.000 3.000
LP4 O42 C28 C29 120.500 3.000
LP4 C28 C29 H291 109.470 3.000
LP4 C28 C29 H292 109.470 3.000
LP4 C28 C29 C30 109.470 3.000
LP4 H291 C29 H292 107.900 3.000
LP4 H291 C29 C30 109.470 3.000
LP4 H292 C29 C30 109.470 3.000
LP4 C29 C30 H30 108.340 3.000
LP4 C29 C30 O43 109.470 3.000
LP4 C29 C30 C31 109.470 3.000
LP4 H30 C30 O43 109.470 3.000
LP4 H30 C30 C31 108.340 3.000
LP4 O43 C30 C31 109.470 3.000
LP4 C30 O43 HO43 109.470 3.000
LP4 C30 C31 H311 109.470 3.000
LP4 C30 C31 H312 109.470 3.000
LP4 C30 C31 C32 111.000 3.000
LP4 H311 C31 H312 107.900 3.000
LP4 H311 C31 C32 109.470 3.000
LP4 H312 C31 C32 109.470 3.000
LP4 C31 C32 H321 109.470 3.000
LP4 C31 C32 H322 109.470 3.000
LP4 C31 C32 C33 111.000 3.000
LP4 H321 C32 H322 107.900 3.000
LP4 H321 C32 C33 109.470 3.000
LP4 H322 C32 C33 109.470 3.000
LP4 C32 C33 H331 109.470 3.000
LP4 C32 C33 H332 109.470 3.000
LP4 C32 C33 C34 111.000 3.000
LP4 H331 C33 H332 107.900 3.000
LP4 H331 C33 C34 109.470 3.000
LP4 H332 C33 C34 109.470 3.000
LP4 C33 C34 H341 109.470 3.000
LP4 C33 C34 H342 109.470 3.000
LP4 C33 C34 C35 111.000 3.000
LP4 H341 C34 H342 107.900 3.000
LP4 H341 C34 C35 109.470 3.000
LP4 H342 C34 C35 109.470 3.000
LP4 C34 C35 H351 109.470 3.000
LP4 C34 C35 H352 109.470 3.000
LP4 C34 C35 C36 111.000 3.000
LP4 H351 C35 H352 107.900 3.000
LP4 H351 C35 C36 109.470 3.000
LP4 H352 C35 C36 109.470 3.000
LP4 C35 C36 H361 109.470 3.000
LP4 C35 C36 H362 109.470 3.000
LP4 C35 C36 C37 111.000 3.000
LP4 H361 C36 H362 107.900 3.000
LP4 H361 C36 C37 109.470 3.000
LP4 H362 C36 C37 109.470 3.000
LP4 C36 C37 H371 109.470 3.000
LP4 C36 C37 H372 109.470 3.000
LP4 C36 C37 C38 111.000 3.000
LP4 H371 C37 H372 107.900 3.000
LP4 H371 C37 C38 109.470 3.000
LP4 H372 C37 C38 109.470 3.000
LP4 C37 C38 H381 109.470 3.000
LP4 C37 C38 H382 109.470 3.000
LP4 C37 C38 C39 111.000 3.000
LP4 H381 C38 H382 107.900 3.000
LP4 H381 C38 C39 109.470 3.000
LP4 H382 C38 C39 109.470 3.000
LP4 C38 C39 H391 109.470 3.000
LP4 C38 C39 H392 109.470 3.000
LP4 C38 C39 C40 111.000 3.000
LP4 H391 C39 H392 107.900 3.000
LP4 H391 C39 C40 109.470 3.000
LP4 H392 C39 C40 109.470 3.000
LP4 C39 C40 H401 109.470 3.000
LP4 C39 C40 H402 109.470 3.000
LP4 C39 C40 C41 111.000 3.000
LP4 H401 C40 H402 107.900 3.000
LP4 H401 C40 C41 109.470 3.000
LP4 H402 C40 C41 109.470 3.000
LP4 C40 C41 H413 109.470 3.000
LP4 C40 C41 H412 109.470 3.000
LP4 C40 C41 H411 109.470 3.000
LP4 H413 C41 H412 109.470 3.000
LP4 H413 C41 H411 109.470 3.000
LP4 H412 C41 H411 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
LP4 var_1 O7 C7 C8 C16 -1.546 20.000 3
LP4 var_2 C7 C8 C16 O44 -57.560 20.000 3
LP4 var_3 C8 C16 C17 C18 -179.958 20.000 3
LP4 var_4 C16 C17 C18 C19 179.009 20.000 3
LP4 var_5 C17 C18 C19 C20 176.615 20.000 3
LP4 var_6 C18 C19 C20 C21 -178.559 20.000 3
LP4 var_7 C19 C20 C21 C22 179.108 20.000 3
LP4 var_8 C20 C21 C22 C23 -177.105 20.000 3
LP4 var_9 C21 C22 C23 C24 176.682 20.000 3
LP4 var_10 C22 C23 C24 C25 176.315 20.000 3
LP4 var_11 C23 C24 C25 C26 178.844 20.000 3
LP4 var_12 C24 C25 C26 C27 -178.879 20.000 3
LP4 var_13 C25 C26 C27 H271 66.529 20.000 3
LP4 var_14 C8 C16 O44 HO44 116.263 20.000 1
LP4 CONST_1 O7 C7 N2 C2 0.000 0.000 0
LP4 var_15 C7 N2 C2 C3 -88.934 20.000 3
LP4 var_16 N2 C2 C1 O5 60.000 20.000 3
LP4 var_17 C2 C1 O5 C5 60.000 20.000 1
LP4 var_18 C1 O5 C5 C6 60.000 20.000 1
LP4 var_19 O5 C5 C6 O6 52.720 20.000 3
LP4 var_20 C5 C6 O6 HO6 -103.237 20.000 1
LP4 var_21 N2 C2 C3 O3 150.000 20.000 3
LP4 var_22 C2 C3 C4 O4 90.000 20.000 3
LP4 var_23 C3 C4 C5 O5 60.000 20.000 3
LP4 var_24 C3 C4 O4 P45 59.965 20.000 1
LP4 var_25 C4 O4 P45 O48 -179.970 20.000 1
LP4 var_26 C2 C3 O3 C28 -177.959 20.000 1
LP4 var_27 C3 O3 C28 C29 -150.617 20.000 1
LP4 var_28 O3 C28 C29 C30 -178.418 20.000 3
LP4 var_29 C28 C29 C30 C31 -176.078 20.000 3
LP4 var_30 C29 C30 O43 HO43 -2.425 20.000 1
LP4 var_31 C29 C30 C31 C32 -56.881 20.000 3
LP4 var_32 C30 C31 C32 C33 -62.792 20.000 3
LP4 var_33 C31 C32 C33 C34 -176.275 20.000 3
LP4 var_34 C32 C33 C34 C35 178.531 20.000 3
LP4 var_35 C33 C34 C35 C36 -178.673 20.000 3
LP4 var_36 C34 C35 C36 C37 179.140 20.000 3
LP4 var_37 C35 C36 C37 C38 -176.884 20.000 3
LP4 var_38 C36 C37 C38 C39 -179.542 20.000 3
LP4 var_39 C37 C38 C39 C40 178.658 20.000 3
LP4 var_40 C38 C39 C40 C41 178.603 20.000 3
LP4 var_41 C39 C40 C41 H411 60.242 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
LP4 chir_01 C4 O4 C5 C3 positiv
LP4 chir_02 C5 C4 O5 C6 positiv
LP4 chir_03 C3 C4 O3 C2 positiv
LP4 chir_04 C30 C29 O43 C31 positiv
LP4 chir_05 C2 C3 C1 N2 positiv
LP4 chir_06 C16 C8 O44 C17 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
LP4 plan-1 C28 0.020
LP4 plan-1 O3 0.020
LP4 plan-1 O42 0.020
LP4 plan-1 C29 0.020
LP4 plan-2 N2 0.020
LP4 plan-2 C2 0.020
LP4 plan-2 C7 0.020
LP4 plan-2 HN2 0.020
LP4 plan-3 C7 0.020
LP4 plan-3 N2 0.020
LP4 plan-3 O7 0.020
LP4 plan-3 C8 0.020
LP4 plan-3 HN2 0.020
# ------------------------------------------------------
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