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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
PC1 PC1 '1,2-DIACYL-SN-GLYCERO-3-PHOSPHOCHOLI' non-polymer 142 54 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PC1
#
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
PC1 O32 O O -0.500 0.000 0.000 0.000
PC1 C31 C C 0.000 0.233 0.905 -0.831
PC1 C32 C CH2 0.000 -0.320 0.964 -2.236
PC1 H321 H H 0.000 0.521 0.960 -2.933
PC1 H322 H H 0.000 -0.876 1.897 -2.345
PC1 C33 C CH2 0.000 -1.240 -0.219 -2.538
PC1 H331 H H 0.000 -2.050 -0.224 -1.806
PC1 H332 H H 0.000 -0.662 -1.141 -2.446
PC1 C34 C CH2 0.000 -1.825 -0.120 -3.948
PC1 H341 H H 0.000 -0.990 -0.149 -4.652
PC1 H342 H H 0.000 -2.331 0.845 -4.025
PC1 C35 C CH2 0.000 -2.812 -1.244 -4.278
PC1 H351 H H 0.000 -3.591 -1.231 -3.513
PC1 H352 H H 0.000 -2.264 -2.187 -4.222
PC1 C36 C CH2 0.000 -3.452 -1.105 -5.662
PC1 H361 H H 0.000 -2.659 -1.087 -6.413
PC1 H362 H H 0.000 -4.006 -0.164 -5.697
PC1 C37 C CH2 0.000 -4.403 -2.269 -5.949
PC1 H371 H H 0.000 -5.171 -2.263 -5.172
PC1 H372 H H 0.000 -3.822 -3.191 -5.878
PC1 C38 C CH2 0.000 -5.069 -2.189 -7.327
PC1 H381 H H 0.000 -4.256 -2.118 -8.053
PC1 H382 H H 0.000 -5.643 -1.260 -7.333
PC1 C39 C CH2 0.000 -5.984 -3.360 -7.697
PC1 H391 H H 0.000 -6.804 -3.374 -6.976
PC1 H392 H H 0.000 -5.399 -4.276 -7.598
PC1 C3A C CH2 0.000 -6.552 -3.266 -9.116
PC1 H3A1 H H 0.000 -5.720 -3.224 -9.822
PC1 H3A2 H H 0.000 -7.142 -2.351 -9.195
PC1 C3B C CH2 0.000 -7.436 -4.475 -9.437
PC1 H3B1 H H 0.000 -8.254 -4.485 -8.713
PC1 H3B2 H H 0.000 -6.826 -5.371 -9.308
PC1 C3C C CH2 0.000 -8.010 -4.446 -10.857
PC1 H3C1 H H 0.000 -7.168 -4.435 -11.552
PC1 H3C2 H H 0.000 -8.579 -3.519 -10.963
PC1 C3D C CH2 0.000 -8.916 -5.641 -11.167
PC1 H3D1 H H 0.000 -9.728 -5.636 -10.437
PC1 H3D2 H H 0.000 -8.319 -6.547 -11.041
PC1 C3E C CH2 0.000 -9.500 -5.606 -12.584
PC1 H3E1 H H 0.000 -8.662 -5.609 -13.284
PC1 H3E2 H H 0.000 -10.055 -4.671 -12.686
PC1 C3F C CH2 0.000 -10.426 -6.787 -12.888
PC1 H3F1 H H 0.000 -11.279 -6.745 -12.207
PC1 H3F2 H H 0.000 -9.874 -7.714 -12.722
PC1 C3G C CH2 0.000 -10.923 -6.739 -14.335
PC1 H3G1 H H 0.000 -10.046 -6.778 -14.985
PC1 H3G2 H H 0.000 -11.436 -5.785 -14.474
PC1 C3H C CH2 0.000 -11.873 -7.886 -14.689
PC1 H3H1 H H 0.000 -12.733 -7.816 -14.020
PC1 H3H2 H H 0.000 -11.341 -8.821 -14.498
PC1 C3I C CH3 0.000 -12.348 -7.858 -16.132
PC1 H3I3 H H 0.000 -12.781 -6.914 -16.345
PC1 H3I2 H H 0.000 -11.526 -8.022 -16.780
PC1 H3I1 H H 0.000 -13.071 -8.618 -16.283
PC1 O31 O O2 -0.500 0.960 1.905 -0.640
PC1 C3 C CH2 0.000 1.630 2.085 0.672
PC1 H31 H H 0.000 2.264 1.212 0.842
PC1 H32 H H 0.000 0.853 2.123 1.438
PC1 C2 C CH1 0.000 2.476 3.349 0.741
PC1 H2 H H 0.000 3.266 3.290 -0.020
PC1 C1 C CH2 0.000 3.123 3.513 2.111
PC1 H11 H H 0.000 3.724 4.425 2.118
PC1 H12 H H 0.000 3.765 2.653 2.311
PC1 O11 O O2 0.000 2.116 3.600 3.114
PC1 P P P 0.000 2.564 3.780 4.675
PC1 O14 O OP -0.500 3.583 4.853 4.770
PC1 O13 O O2 0.000 3.307 2.343 4.928
PC1 C11 C CH2 0.000 2.614 1.143 4.629
PC1 H111 H H 0.000 2.350 1.132 3.569
PC1 H112 H H 0.000 1.704 1.090 5.230
PC1 C12 C CH2 0.000 3.499 -0.047 4.943
PC1 H121 H H 0.000 3.741 -0.051 6.008
PC1 H122 H H 0.000 4.421 0.021 4.362
PC1 N N NT 1.000 2.782 -1.298 4.592
PC1 C15 C CH3 0.000 1.496 -1.437 5.417
PC1 H153 H H 0.000 0.774 -0.723 5.097
PC1 H152 H H 0.000 1.086 -2.412 5.299
PC1 H151 H H 0.000 1.700 -1.276 6.449
PC1 C14 C CH3 0.000 3.661 -2.525 4.868
PC1 H143 H H 0.000 3.967 -2.973 3.953
PC1 H142 H H 0.000 4.529 -2.241 5.415
PC1 H141 H H 0.000 3.121 -3.245 5.436
PC1 C13 C CH3 0.000 2.400 -1.308 3.105
PC1 H133 H H 0.000 1.968 -2.245 2.842
PC1 H132 H H 0.000 1.695 -0.538 2.900
PC1 H131 H H 0.000 3.263 -1.150 2.502
PC1 O12 O OP -0.500 1.334 3.842 5.501
PC1 O21 O O2 -0.500 1.670 4.571 0.502
PC1 C21 C C 0.000 2.228 5.690 0.506
PC1 O22 O O -0.500 3.446 5.901 0.697
PC1 C22 C CH2 0.000 1.189 6.757 0.242
PC1 H221 H H 0.000 0.440 6.706 1.034
PC1 H222 H H 0.000 0.717 6.542 -0.719
PC1 C23 C CH2 0.000 1.803 8.157 0.209
PC1 H231 H H 0.000 2.578 8.178 -0.560
PC1 H232 H H 0.000 2.251 8.363 1.183
PC1 C24 C CH2 0.000 0.746 9.218 -0.102
PC1 H241 H H 0.000 0.007 9.188 0.701
PC1 H242 H H 0.000 0.269 8.938 -1.044
PC1 C25 C CH2 0.000 1.319 10.633 -0.219
PC1 H251 H H 0.000 2.105 10.606 -0.978
PC1 H252 H H 0.000 1.757 10.889 0.748
PC1 C26 C CH2 0.000 0.274 11.684 -0.603
PC1 H261 H H 0.000 -0.519 11.675 0.147
PC1 H262 H H 0.000 -0.144 11.421 -1.576
PC1 C27 C CH2 0.000 0.896 13.081 -0.673
PC1 H271 H H 0.000 1.692 13.046 -1.420
PC1 H272 H H 0.000 1.327 13.295 0.307
PC1 C28 C CH2 0.000 -0.106 14.179 -1.044
PC1 H281 H H 0.000 -0.913 14.112 -0.312
PC1 H282 H H 0.000 -0.490 13.917 -2.032
PC1 C29 C CH2 0.000 0.445 15.608 -1.070
PC1 H291 H H 0.000 1.219 15.646 -1.840
PC1 H292 H H 0.000 0.894 15.803 -0.094
PC1 C2A C CH2 0.000 -0.620 16.667 -1.363
PC1 H2A1 H H 0.000 -1.400 16.598 -0.601
PC1 H2A2 H H 0.000 -1.053 16.464 -2.345
PC1 C2B C CH2 0.000 -0.017 18.074 -1.351
PC1 H2B1 H H 0.000 0.756 18.105 -2.121
PC1 H2B2 H H 0.000 0.441 18.225 -0.371
PC1 C2C C CH2 0.000 -1.045 19.180 -1.612
PC1 H2C1 H H 0.000 -1.801 19.117 -0.826
PC1 H2C2 H H 0.000 -1.509 18.974 -2.579
PC1 C2D C CH2 0.000 -0.436 20.583 -1.625
PC1 H2D1 H H 0.000 0.333 20.600 -2.400
PC1 H2D2 H H 0.000 0.028 20.749 -0.650
PC1 C2E C CH2 0.000 -1.463 21.687 -1.898
PC1 H2E1 H H 0.000 -2.214 21.639 -1.107
PC1 H2E2 H H 0.000 -1.932 21.467 -2.859
PC1 C2F C CH2 0.000 -0.850 23.090 -1.937
PC1 H2F1 H H 0.000 -0.132 23.135 -2.759
PC1 H2F2 H H 0.000 -0.332 23.271 -0.993
PC1 C2G C CH2 0.000 -1.929 24.156 -2.142
PC1 H2G1 H H 0.000 -2.629 24.080 -1.307
PC1 H2G2 H H 0.000 -2.449 23.922 -3.074
PC1 C2H C CH2 0.000 -1.370 25.579 -2.212
PC1 H2H1 H H 0.000 -0.676 25.615 -3.054
PC1 H2H2 H H 0.000 -0.825 25.761 -1.284
PC1 C2I C CH3 0.000 -2.441 26.645 -2.390
PC1 H2I3 H H 0.000 -3.031 26.417 -3.240
PC1 H2I2 H H 0.000 -3.060 26.673 -1.530
PC1 H2I1 H H 0.000 -1.982 27.590 -2.524
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
PC1 O32 n/a C31 START
PC1 C31 O32 O31 .
PC1 C32 C31 C33 .
PC1 H321 C32 . .
PC1 H322 C32 . .
PC1 C33 C32 C34 .
PC1 H331 C33 . .
PC1 H332 C33 . .
PC1 C34 C33 C35 .
PC1 H341 C34 . .
PC1 H342 C34 . .
PC1 C35 C34 C36 .
PC1 H351 C35 . .
PC1 H352 C35 . .
PC1 C36 C35 C37 .
PC1 H361 C36 . .
PC1 H362 C36 . .
PC1 C37 C36 C38 .
PC1 H371 C37 . .
PC1 H372 C37 . .
PC1 C38 C37 C39 .
PC1 H381 C38 . .
PC1 H382 C38 . .
PC1 C39 C38 C3A .
PC1 H391 C39 . .
PC1 H392 C39 . .
PC1 C3A C39 C3B .
PC1 H3A1 C3A . .
PC1 H3A2 C3A . .
PC1 C3B C3A C3C .
PC1 H3B1 C3B . .
PC1 H3B2 C3B . .
PC1 C3C C3B C3D .
PC1 H3C1 C3C . .
PC1 H3C2 C3C . .
PC1 C3D C3C C3E .
PC1 H3D1 C3D . .
PC1 H3D2 C3D . .
PC1 C3E C3D C3F .
PC1 H3E1 C3E . .
PC1 H3E2 C3E . .
PC1 C3F C3E C3G .
PC1 H3F1 C3F . .
PC1 H3F2 C3F . .
PC1 C3G C3F C3H .
PC1 H3G1 C3G . .
PC1 H3G2 C3G . .
PC1 C3H C3G C3I .
PC1 H3H1 C3H . .
PC1 H3H2 C3H . .
PC1 C3I C3H H3I1 .
PC1 H3I3 C3I . .
PC1 H3I2 C3I . .
PC1 H3I1 C3I . .
PC1 O31 C31 C3 .
PC1 C3 O31 C2 .
PC1 H31 C3 . .
PC1 H32 C3 . .
PC1 C2 C3 O21 .
PC1 H2 C2 . .
PC1 C1 C2 O11 .
PC1 H11 C1 . .
PC1 H12 C1 . .
PC1 O11 C1 P .
PC1 P O11 O12 .
PC1 O14 P . .
PC1 O13 P C11 .
PC1 C11 O13 C12 .
PC1 H111 C11 . .
PC1 H112 C11 . .
PC1 C12 C11 N .
PC1 H121 C12 . .
PC1 H122 C12 . .
PC1 N C12 C13 .
PC1 C15 N H151 .
PC1 H153 C15 . .
PC1 H152 C15 . .
PC1 H151 C15 . .
PC1 C14 N H141 .
PC1 H143 C14 . .
PC1 H142 C14 . .
PC1 H141 C14 . .
PC1 C13 N H131 .
PC1 H133 C13 . .
PC1 H132 C13 . .
PC1 H131 C13 . .
PC1 O12 P . .
PC1 O21 C2 C21 .
PC1 C21 O21 C22 .
PC1 O22 C21 . .
PC1 C22 C21 C23 .
PC1 H221 C22 . .
PC1 H222 C22 . .
PC1 C23 C22 C24 .
PC1 H231 C23 . .
PC1 H232 C23 . .
PC1 C24 C23 C25 .
PC1 H241 C24 . .
PC1 H242 C24 . .
PC1 C25 C24 C26 .
PC1 H251 C25 . .
PC1 H252 C25 . .
PC1 C26 C25 C27 .
PC1 H261 C26 . .
PC1 H262 C26 . .
PC1 C27 C26 C28 .
PC1 H271 C27 . .
PC1 H272 C27 . .
PC1 C28 C27 C29 .
PC1 H281 C28 . .
PC1 H282 C28 . .
PC1 C29 C28 C2A .
PC1 H291 C29 . .
PC1 H292 C29 . .
PC1 C2A C29 C2B .
PC1 H2A1 C2A . .
PC1 H2A2 C2A . .
PC1 C2B C2A C2C .
PC1 H2B1 C2B . .
PC1 H2B2 C2B . .
PC1 C2C C2B C2D .
PC1 H2C1 C2C . .
PC1 H2C2 C2C . .
PC1 C2D C2C C2E .
PC1 H2D1 C2D . .
PC1 H2D2 C2D . .
PC1 C2E C2D C2F .
PC1 H2E1 C2E . .
PC1 H2E2 C2E . .
PC1 C2F C2E C2G .
PC1 H2F1 C2F . .
PC1 H2F2 C2F . .
PC1 C2G C2F C2H .
PC1 H2G1 C2G . .
PC1 H2G2 C2G . .
PC1 C2H C2G C2I .
PC1 H2H1 C2H . .
PC1 H2H2 C2H . .
PC1 C2I C2H H2I1 .
PC1 H2I3 C2I . .
PC1 H2I2 C2I . .
PC1 H2I1 C2I . 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
PC1 O12 P deloc 1.510 0.020
PC1 O14 P deloc 1.510 0.020
PC1 O13 P single 1.610 0.020
PC1 P O11 single 1.610 0.020
PC1 C11 O13 single 1.426 0.020
PC1 C12 C11 single 1.524 0.020
PC1 H111 C11 single 1.092 0.020
PC1 H112 C11 single 1.092 0.020
PC1 N C12 single 1.469 0.020
PC1 H121 C12 single 1.092 0.020
PC1 H122 C12 single 1.092 0.020
PC1 C13 N single 1.469 0.020
PC1 C14 N single 1.469 0.020
PC1 C15 N single 1.469 0.020
PC1 H131 C13 single 1.059 0.020
PC1 H132 C13 single 1.059 0.020
PC1 H133 C13 single 1.059 0.020
PC1 H141 C14 single 1.059 0.020
PC1 H142 C14 single 1.059 0.020
PC1 H143 C14 single 1.059 0.020
PC1 H151 C15 single 1.059 0.020
PC1 H152 C15 single 1.059 0.020
PC1 H153 C15 single 1.059 0.020
PC1 O11 C1 single 1.426 0.020
PC1 C1 C2 single 1.524 0.020
PC1 H11 C1 single 1.092 0.020
PC1 H12 C1 single 1.092 0.020
PC1 O21 C2 single 1.426 0.020
PC1 C2 C3 single 1.524 0.020
PC1 H2 C2 single 1.099 0.020
PC1 C21 O21 deloc 1.454 0.020
PC1 O22 C21 deloc 1.220 0.020
PC1 C22 C21 single 1.510 0.020
PC1 C23 C22 single 1.524 0.020
PC1 H221 C22 single 1.092 0.020
PC1 H222 C22 single 1.092 0.020
PC1 C24 C23 single 1.524 0.020
PC1 H231 C23 single 1.092 0.020
PC1 H232 C23 single 1.092 0.020
PC1 C25 C24 single 1.524 0.020
PC1 H241 C24 single 1.092 0.020
PC1 H242 C24 single 1.092 0.020
PC1 C26 C25 single 1.524 0.020
PC1 H251 C25 single 1.092 0.020
PC1 H252 C25 single 1.092 0.020
PC1 C27 C26 single 1.524 0.020
PC1 H261 C26 single 1.092 0.020
PC1 H262 C26 single 1.092 0.020
PC1 C28 C27 single 1.524 0.020
PC1 H271 C27 single 1.092 0.020
PC1 H272 C27 single 1.092 0.020
PC1 C29 C28 single 1.524 0.020
PC1 H281 C28 single 1.092 0.020
PC1 H282 C28 single 1.092 0.020
PC1 C2A C29 single 1.524 0.020
PC1 H291 C29 single 1.092 0.020
PC1 H292 C29 single 1.092 0.020
PC1 C2B C2A single 1.524 0.020
PC1 H2A1 C2A single 1.092 0.020
PC1 H2A2 C2A single 1.092 0.020
PC1 C2C C2B single 1.524 0.020
PC1 H2B1 C2B single 1.092 0.020
PC1 H2B2 C2B single 1.092 0.020
PC1 C2D C2C single 1.524 0.020
PC1 H2C1 C2C single 1.092 0.020
PC1 H2C2 C2C single 1.092 0.020
PC1 C2E C2D single 1.524 0.020
PC1 H2D1 C2D single 1.092 0.020
PC1 H2D2 C2D single 1.092 0.020
PC1 C2F C2E single 1.524 0.020
PC1 H2E1 C2E single 1.092 0.020
PC1 H2E2 C2E single 1.092 0.020
PC1 C2G C2F single 1.524 0.020
PC1 H2F1 C2F single 1.092 0.020
PC1 H2F2 C2F single 1.092 0.020
PC1 C2H C2G single 1.524 0.020
PC1 H2G1 C2G single 1.092 0.020
PC1 H2G2 C2G single 1.092 0.020
PC1 C2I C2H single 1.513 0.020
PC1 H2H1 C2H single 1.092 0.020
PC1 H2H2 C2H single 1.092 0.020
PC1 H2I1 C2I single 1.059 0.020
PC1 H2I2 C2I single 1.059 0.020
PC1 H2I3 C2I single 1.059 0.020
PC1 C3 O31 single 1.426 0.020
PC1 H31 C3 single 1.092 0.020
PC1 H32 C3 single 1.092 0.020
PC1 O31 C31 deloc 1.454 0.020
PC1 C31 O32 deloc 1.220 0.020
PC1 C32 C31 single 1.510 0.020
PC1 C33 C32 single 1.524 0.020
PC1 H321 C32 single 1.092 0.020
PC1 H322 C32 single 1.092 0.020
PC1 C34 C33 single 1.524 0.020
PC1 H331 C33 single 1.092 0.020
PC1 H332 C33 single 1.092 0.020
PC1 C35 C34 single 1.524 0.020
PC1 H341 C34 single 1.092 0.020
PC1 H342 C34 single 1.092 0.020
PC1 C36 C35 single 1.524 0.020
PC1 H351 C35 single 1.092 0.020
PC1 H352 C35 single 1.092 0.020
PC1 C37 C36 single 1.524 0.020
PC1 H361 C36 single 1.092 0.020
PC1 H362 C36 single 1.092 0.020
PC1 C38 C37 single 1.524 0.020
PC1 H371 C37 single 1.092 0.020
PC1 H372 C37 single 1.092 0.020
PC1 C39 C38 single 1.524 0.020
PC1 H381 C38 single 1.092 0.020
PC1 H382 C38 single 1.092 0.020
PC1 C3A C39 single 1.524 0.020
PC1 H391 C39 single 1.092 0.020
PC1 H392 C39 single 1.092 0.020
PC1 C3B C3A single 1.524 0.020
PC1 H3A1 C3A single 1.092 0.020
PC1 H3A2 C3A single 1.092 0.020
PC1 C3C C3B single 1.524 0.020
PC1 H3B1 C3B single 1.092 0.020
PC1 H3B2 C3B single 1.092 0.020
PC1 C3D C3C single 1.524 0.020
PC1 H3C1 C3C single 1.092 0.020
PC1 H3C2 C3C single 1.092 0.020
PC1 C3E C3D single 1.524 0.020
PC1 H3D1 C3D single 1.092 0.020
PC1 H3D2 C3D single 1.092 0.020
PC1 C3F C3E single 1.524 0.020
PC1 H3E1 C3E single 1.092 0.020
PC1 H3E2 C3E single 1.092 0.020
PC1 C3G C3F single 1.524 0.020
PC1 H3F1 C3F single 1.092 0.020
PC1 H3F2 C3F single 1.092 0.020
PC1 C3H C3G single 1.524 0.020
PC1 H3G1 C3G single 1.092 0.020
PC1 H3G2 C3G single 1.092 0.020
PC1 C3I C3H single 1.513 0.020
PC1 H3H1 C3H single 1.092 0.020
PC1 H3H2 C3H single 1.092 0.020
PC1 H3I1 C3I single 1.059 0.020
PC1 H3I2 C3I single 1.059 0.020
PC1 H3I3 C3I 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
PC1 O32 C31 C32 120.500 3.000
PC1 O32 C31 O31 119.000 3.000
PC1 C32 C31 O31 120.000 3.000
PC1 C31 C32 H321 109.470 3.000
PC1 C31 C32 H322 109.470 3.000
PC1 C31 C32 C33 109.470 3.000
PC1 H321 C32 H322 107.900 3.000
PC1 H321 C32 C33 109.470 3.000
PC1 H322 C32 C33 109.470 3.000
PC1 C32 C33 H331 109.470 3.000
PC1 C32 C33 H332 109.470 3.000
PC1 C32 C33 C34 111.000 3.000
PC1 H331 C33 H332 107.900 3.000
PC1 H331 C33 C34 109.470 3.000
PC1 H332 C33 C34 109.470 3.000
PC1 C33 C34 H341 109.470 3.000
PC1 C33 C34 H342 109.470 3.000
PC1 C33 C34 C35 111.000 3.000
PC1 H341 C34 H342 107.900 3.000
PC1 H341 C34 C35 109.470 3.000
PC1 H342 C34 C35 109.470 3.000
PC1 C34 C35 H351 109.470 3.000
PC1 C34 C35 H352 109.470 3.000
PC1 C34 C35 C36 111.000 3.000
PC1 H351 C35 H352 107.900 3.000
PC1 H351 C35 C36 109.470 3.000
PC1 H352 C35 C36 109.470 3.000
PC1 C35 C36 H361 109.470 3.000
PC1 C35 C36 H362 109.470 3.000
PC1 C35 C36 C37 111.000 3.000
PC1 H361 C36 H362 107.900 3.000
PC1 H361 C36 C37 109.470 3.000
PC1 H362 C36 C37 109.470 3.000
PC1 C36 C37 H371 109.470 3.000
PC1 C36 C37 H372 109.470 3.000
PC1 C36 C37 C38 111.000 3.000
PC1 H371 C37 H372 107.900 3.000
PC1 H371 C37 C38 109.470 3.000
PC1 H372 C37 C38 109.470 3.000
PC1 C37 C38 H381 109.470 3.000
PC1 C37 C38 H382 109.470 3.000
PC1 C37 C38 C39 111.000 3.000
PC1 H381 C38 H382 107.900 3.000
PC1 H381 C38 C39 109.470 3.000
PC1 H382 C38 C39 109.470 3.000
PC1 C38 C39 H391 109.470 3.000
PC1 C38 C39 H392 109.470 3.000
PC1 C38 C39 C3A 111.000 3.000
PC1 H391 C39 H392 107.900 3.000
PC1 H391 C39 C3A 109.470 3.000
PC1 H392 C39 C3A 109.470 3.000
PC1 C39 C3A H3A1 109.470 3.000
PC1 C39 C3A H3A2 109.470 3.000
PC1 C39 C3A C3B 111.000 3.000
PC1 H3A1 C3A H3A2 107.900 3.000
PC1 H3A1 C3A C3B 109.470 3.000
PC1 H3A2 C3A C3B 109.470 3.000
PC1 C3A C3B H3B1 109.470 3.000
PC1 C3A C3B H3B2 109.470 3.000
PC1 C3A C3B C3C 111.000 3.000
PC1 H3B1 C3B H3B2 107.900 3.000
PC1 H3B1 C3B C3C 109.470 3.000
PC1 H3B2 C3B C3C 109.470 3.000
PC1 C3B C3C H3C1 109.470 3.000
PC1 C3B C3C H3C2 109.470 3.000
PC1 C3B C3C C3D 111.000 3.000
PC1 H3C1 C3C H3C2 107.900 3.000
PC1 H3C1 C3C C3D 109.470 3.000
PC1 H3C2 C3C C3D 109.470 3.000
PC1 C3C C3D H3D1 109.470 3.000
PC1 C3C C3D H3D2 109.470 3.000
PC1 C3C C3D C3E 111.000 3.000
PC1 H3D1 C3D H3D2 107.900 3.000
PC1 H3D1 C3D C3E 109.470 3.000
PC1 H3D2 C3D C3E 109.470 3.000
PC1 C3D C3E H3E1 109.470 3.000
PC1 C3D C3E H3E2 109.470 3.000
PC1 C3D C3E C3F 111.000 3.000
PC1 H3E1 C3E H3E2 107.900 3.000
PC1 H3E1 C3E C3F 109.470 3.000
PC1 H3E2 C3E C3F 109.470 3.000
PC1 C3E C3F H3F1 109.470 3.000
PC1 C3E C3F H3F2 109.470 3.000
PC1 C3E C3F C3G 111.000 3.000
PC1 H3F1 C3F H3F2 107.900 3.000
PC1 H3F1 C3F C3G 109.470 3.000
PC1 H3F2 C3F C3G 109.470 3.000
PC1 C3F C3G H3G1 109.470 3.000
PC1 C3F C3G H3G2 109.470 3.000
PC1 C3F C3G C3H 111.000 3.000
PC1 H3G1 C3G H3G2 107.900 3.000
PC1 H3G1 C3G C3H 109.470 3.000
PC1 H3G2 C3G C3H 109.470 3.000
PC1 C3G C3H H3H1 109.470 3.000
PC1 C3G C3H H3H2 109.470 3.000
PC1 C3G C3H C3I 111.000 3.000
PC1 H3H1 C3H H3H2 107.900 3.000
PC1 H3H1 C3H C3I 109.470 3.000
PC1 H3H2 C3H C3I 109.470 3.000
PC1 C3H C3I H3I3 109.470 3.000
PC1 C3H C3I H3I2 109.470 3.000
PC1 C3H C3I H3I1 109.470 3.000
PC1 H3I3 C3I H3I2 109.470 3.000
PC1 H3I3 C3I H3I1 109.470 3.000
PC1 H3I2 C3I H3I1 109.470 3.000
PC1 C31 O31 C3 120.000 3.000
PC1 O31 C3 H31 109.470 3.000
PC1 O31 C3 H32 109.470 3.000
PC1 O31 C3 C2 109.470 3.000
PC1 H31 C3 H32 107.900 3.000
PC1 H31 C3 C2 109.470 3.000
PC1 H32 C3 C2 109.470 3.000
PC1 C3 C2 H2 108.340 3.000
PC1 C3 C2 C1 109.470 3.000
PC1 C3 C2 O21 109.470 3.000
PC1 H2 C2 C1 108.340 3.000
PC1 H2 C2 O21 109.470 3.000
PC1 C1 C2 O21 109.470 3.000
PC1 C2 C1 H11 109.470 3.000
PC1 C2 C1 H12 109.470 3.000
PC1 C2 C1 O11 109.470 3.000
PC1 H11 C1 H12 107.900 3.000
PC1 H11 C1 O11 109.470 3.000
PC1 H12 C1 O11 109.470 3.000
PC1 C1 O11 P 120.500 3.000
PC1 O11 P O13 102.600 3.000
PC1 O11 P O14 108.200 3.000
PC1 O11 P O12 108.200 3.000
PC1 O13 P O14 108.200 3.000
PC1 O13 P O12 108.200 3.000
PC1 O14 P O12 119.900 3.000
PC1 P O13 C11 120.500 3.000
PC1 O13 C11 H111 109.470 3.000
PC1 O13 C11 H112 109.470 3.000
PC1 O13 C11 C12 109.470 3.000
PC1 H111 C11 H112 107.900 3.000
PC1 H111 C11 C12 109.470 3.000
PC1 H112 C11 C12 109.470 3.000
PC1 C11 C12 H121 109.470 3.000
PC1 C11 C12 H122 109.470 3.000
PC1 C11 C12 N 109.470 3.000
PC1 H121 C12 H122 107.900 3.000
PC1 H121 C12 N 109.470 3.000
PC1 H122 C12 N 109.470 3.000
PC1 C12 N C15 109.470 3.000
PC1 C12 N C14 109.470 3.000
PC1 C12 N C13 109.470 3.000
PC1 C15 N C14 109.470 3.000
PC1 C15 N C13 109.470 3.000
PC1 C14 N C13 109.470 3.000
PC1 N C15 H153 109.470 3.000
PC1 N C15 H152 109.470 3.000
PC1 N C15 H151 109.470 3.000
PC1 H153 C15 H152 109.470 3.000
PC1 H153 C15 H151 109.470 3.000
PC1 H152 C15 H151 109.470 3.000
PC1 N C14 H143 109.470 3.000
PC1 N C14 H142 109.470 3.000
PC1 N C14 H141 109.470 3.000
PC1 H143 C14 H142 109.470 3.000
PC1 H143 C14 H141 109.470 3.000
PC1 H142 C14 H141 109.470 3.000
PC1 N C13 H133 109.470 3.000
PC1 N C13 H132 109.470 3.000
PC1 N C13 H131 109.470 3.000
PC1 H133 C13 H132 109.470 3.000
PC1 H133 C13 H131 109.470 3.000
PC1 H132 C13 H131 109.470 3.000
PC1 C2 O21 C21 111.800 3.000
PC1 O21 C21 O22 119.000 3.000
PC1 O21 C21 C22 120.000 3.000
PC1 O22 C21 C22 120.500 3.000
PC1 C21 C22 H221 109.470 3.000
PC1 C21 C22 H222 109.470 3.000
PC1 C21 C22 C23 109.470 3.000
PC1 H221 C22 H222 107.900 3.000
PC1 H221 C22 C23 109.470 3.000
PC1 H222 C22 C23 109.470 3.000
PC1 C22 C23 H231 109.470 3.000
PC1 C22 C23 H232 109.470 3.000
PC1 C22 C23 C24 111.000 3.000
PC1 H231 C23 H232 107.900 3.000
PC1 H231 C23 C24 109.470 3.000
PC1 H232 C23 C24 109.470 3.000
PC1 C23 C24 H241 109.470 3.000
PC1 C23 C24 H242 109.470 3.000
PC1 C23 C24 C25 111.000 3.000
PC1 H241 C24 H242 107.900 3.000
PC1 H241 C24 C25 109.470 3.000
PC1 H242 C24 C25 109.470 3.000
PC1 C24 C25 H251 109.470 3.000
PC1 C24 C25 H252 109.470 3.000
PC1 C24 C25 C26 111.000 3.000
PC1 H251 C25 H252 107.900 3.000
PC1 H251 C25 C26 109.470 3.000
PC1 H252 C25 C26 109.470 3.000
PC1 C25 C26 H261 109.470 3.000
PC1 C25 C26 H262 109.470 3.000
PC1 C25 C26 C27 111.000 3.000
PC1 H261 C26 H262 107.900 3.000
PC1 H261 C26 C27 109.470 3.000
PC1 H262 C26 C27 109.470 3.000
PC1 C26 C27 H271 109.470 3.000
PC1 C26 C27 H272 109.470 3.000
PC1 C26 C27 C28 111.000 3.000
PC1 H271 C27 H272 107.900 3.000
PC1 H271 C27 C28 109.470 3.000
PC1 H272 C27 C28 109.470 3.000
PC1 C27 C28 H281 109.470 3.000
PC1 C27 C28 H282 109.470 3.000
PC1 C27 C28 C29 111.000 3.000
PC1 H281 C28 H282 107.900 3.000
PC1 H281 C28 C29 109.470 3.000
PC1 H282 C28 C29 109.470 3.000
PC1 C28 C29 H291 109.470 3.000
PC1 C28 C29 H292 109.470 3.000
PC1 C28 C29 C2A 111.000 3.000
PC1 H291 C29 H292 107.900 3.000
PC1 H291 C29 C2A 109.470 3.000
PC1 H292 C29 C2A 109.470 3.000
PC1 C29 C2A H2A1 109.470 3.000
PC1 C29 C2A H2A2 109.470 3.000
PC1 C29 C2A C2B 111.000 3.000
PC1 H2A1 C2A H2A2 107.900 3.000
PC1 H2A1 C2A C2B 109.470 3.000
PC1 H2A2 C2A C2B 109.470 3.000
PC1 C2A C2B H2B1 109.470 3.000
PC1 C2A C2B H2B2 109.470 3.000
PC1 C2A C2B C2C 111.000 3.000
PC1 H2B1 C2B H2B2 107.900 3.000
PC1 H2B1 C2B C2C 109.470 3.000
PC1 H2B2 C2B C2C 109.470 3.000
PC1 C2B C2C H2C1 109.470 3.000
PC1 C2B C2C H2C2 109.470 3.000
PC1 C2B C2C C2D 111.000 3.000
PC1 H2C1 C2C H2C2 107.900 3.000
PC1 H2C1 C2C C2D 109.470 3.000
PC1 H2C2 C2C C2D 109.470 3.000
PC1 C2C C2D H2D1 109.470 3.000
PC1 C2C C2D H2D2 109.470 3.000
PC1 C2C C2D C2E 111.000 3.000
PC1 H2D1 C2D H2D2 107.900 3.000
PC1 H2D1 C2D C2E 109.470 3.000
PC1 H2D2 C2D C2E 109.470 3.000
PC1 C2D C2E H2E1 109.470 3.000
PC1 C2D C2E H2E2 109.470 3.000
PC1 C2D C2E C2F 111.000 3.000
PC1 H2E1 C2E H2E2 107.900 3.000
PC1 H2E1 C2E C2F 109.470 3.000
PC1 H2E2 C2E C2F 109.470 3.000
PC1 C2E C2F H2F1 109.470 3.000
PC1 C2E C2F H2F2 109.470 3.000
PC1 C2E C2F C2G 111.000 3.000
PC1 H2F1 C2F H2F2 107.900 3.000
PC1 H2F1 C2F C2G 109.470 3.000
PC1 H2F2 C2F C2G 109.470 3.000
PC1 C2F C2G H2G1 109.470 3.000
PC1 C2F C2G H2G2 109.470 3.000
PC1 C2F C2G C2H 111.000 3.000
PC1 H2G1 C2G H2G2 107.900 3.000
PC1 H2G1 C2G C2H 109.470 3.000
PC1 H2G2 C2G C2H 109.470 3.000
PC1 C2G C2H H2H1 109.470 3.000
PC1 C2G C2H H2H2 109.470 3.000
PC1 C2G C2H C2I 111.000 3.000
PC1 H2H1 C2H H2H2 107.900 3.000
PC1 H2H1 C2H C2I 109.470 3.000
PC1 H2H2 C2H C2I 109.470 3.000
PC1 C2H C2I H2I3 109.470 3.000
PC1 C2H C2I H2I2 109.470 3.000
PC1 C2H C2I H2I1 109.470 3.000
PC1 H2I3 C2I H2I2 109.470 3.000
PC1 H2I3 C2I H2I1 109.470 3.000
PC1 H2I2 C2I H2I1 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
PC1 var_1 O32 C31 C32 C33 1.049 20.000 3
PC1 var_2 C31 C32 C33 C34 178.185 20.000 3
PC1 var_3 C32 C33 C34 C35 -177.052 20.000 3
PC1 var_4 C33 C34 C35 C36 177.014 20.000 3
PC1 var_5 C34 C35 C36 C37 178.726 20.000 3
PC1 var_6 C35 C36 C37 C38 -179.623 20.000 3
PC1 var_7 C36 C37 C38 C39 177.387 20.000 3
PC1 var_8 C37 C38 C39 C3A -176.496 20.000 3
PC1 var_9 C38 C39 C3A C3B 178.927 20.000 3
PC1 var_10 C39 C3A C3B C3C -178.886 20.000 3
PC1 var_11 C3A C3B C3C C3D -178.898 20.000 3
PC1 var_12 C3B C3C C3D C3E 179.496 20.000 3
PC1 var_13 C3C C3D C3E C3F -178.937 20.000 3
PC1 var_14 C3D C3E C3F C3G -177.124 20.000 3
PC1 var_15 C3E C3F C3G C3H -179.090 20.000 3
PC1 var_16 C3F C3G C3H C3I -178.896 20.000 3
PC1 var_17 C3G C3H C3I H3I1 -174.500 20.000 3
PC1 var_18 O32 C31 O31 C3 -0.047 20.000 1
PC1 var_19 C31 O31 C3 C2 -179.976 20.000 1
PC1 var_20 O31 C3 C2 O21 59.362 20.000 3
PC1 var_21 C3 C2 C1 O11 -60.218 20.000 3
PC1 var_22 C2 C1 O11 P 179.987 20.000 1
PC1 var_23 C1 O11 P O12 -179.996 20.000 1
PC1 var_24 O11 P O13 C11 -53.230 20.000 1
PC1 var_25 P O13 C11 C12 -179.983 20.000 1
PC1 var_26 O13 C11 C12 N -178.444 20.000 3
PC1 var_27 C11 C12 N C13 58.748 20.000 1
PC1 var_28 C12 N C15 H151 -49.264 20.000 1
PC1 var_29 C12 N C14 H141 130.258 20.000 1
PC1 var_30 C12 N C13 H131 54.748 20.000 1
PC1 var_31 C3 C2 O21 C21 -178.898 20.000 1
PC1 var_32 C2 O21 C21 C22 -179.916 20.000 1
PC1 var_33 O21 C21 C22 C23 -179.054 20.000 3
PC1 var_34 C21 C22 C23 C24 178.226 20.000 3
PC1 var_35 C22 C23 C24 C25 -177.030 20.000 3
PC1 var_36 C23 C24 C25 C26 176.996 20.000 3
PC1 var_37 C24 C25 C26 C27 178.692 20.000 3
PC1 var_38 C25 C26 C27 C28 -179.612 20.000 3
PC1 var_39 C26 C27 C28 C29 177.408 20.000 3
PC1 var_40 C27 C28 C29 C2A -176.489 20.000 3
PC1 var_41 C28 C29 C2A C2B 178.954 20.000 3
PC1 var_42 C29 C2A C2B C2C -178.895 20.000 3
PC1 var_43 C2A C2B C2C C2D -178.936 20.000 3
PC1 var_44 C2B C2C C2D C2E 179.510 20.000 3
PC1 var_45 C2C C2D C2E C2F -178.927 20.000 3
PC1 var_46 C2D C2E C2F C2G -177.123 20.000 3
PC1 var_47 C2E C2F C2G C2H -179.059 20.000 3
PC1 var_48 C2F C2G C2H C2I -178.929 20.000 3
PC1 var_49 C2G C2H C2I H2I1 -174.576 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
PC1 chir_01 N C12 C13 C14 negativ
PC1 chir_02 C2 C1 O21 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
PC1 plan-1 C21 0.020
PC1 plan-1 O21 0.020
PC1 plan-1 O22 0.020
PC1 plan-1 C22 0.020
PC1 plan-2 C31 0.020
PC1 plan-2 O31 0.020
PC1 plan-2 O32 0.020
PC1 plan-2 C32 0.020
# ------------------------------------------------------
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