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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
PEH PEH 'DI-STEAROYL-3-SN-PHOSPHATIDYLETHANOL' non-polymer 132 51 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PEH
#
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
PEH O22 O O -0.500 0.000 0.000 0.000
PEH C21 C C 0.000 -1.184 0.175 0.365
PEH C22 C CH2 0.000 -1.568 -0.054 1.804
PEH H221 H H 0.000 -2.331 -0.834 1.857
PEH H222 H H 0.000 -1.966 0.871 2.226
PEH C23 C CH2 0.000 -0.335 -0.490 2.599
PEH H231 H H 0.000 0.427 0.290 2.544
PEH H232 H H 0.000 0.062 -1.415 2.176
PEH C24 C CH2 0.000 -0.726 -0.722 4.061
PEH H241 H H 0.000 -1.490 -1.501 4.114
PEH H242 H H 0.000 -1.124 0.204 4.482
PEH C25 C CH2 0.000 0.506 -1.158 4.855
PEH H251 H H 0.000 1.268 -0.378 4.800
PEH H252 H H 0.000 0.902 -2.083 4.431
PEH C26 C CH2 0.000 0.116 -1.390 6.315
PEH H261 H H 0.000 -0.648 -2.169 6.367
PEH H262 H H 0.000 -0.282 -0.464 6.736
PEH C27 C CH2 0.000 1.348 -1.826 7.109
PEH H271 H H 0.000 2.111 -1.046 7.055
PEH H272 H H 0.000 1.745 -2.752 6.686
PEH C28 C CH2 0.000 0.957 -2.058 8.570
PEH H281 H H 0.000 0.194 -2.838 8.622
PEH H282 H H 0.000 0.559 -1.132 8.991
PEH C29 C CH2 0.000 2.190 -2.493 9.365
PEH H291 H H 0.000 2.951 -1.713 9.310
PEH H292 H H 0.000 2.587 -3.418 8.942
PEH C2A C CH2 0.000 1.799 -2.725 10.826
PEH H2A1 H H 0.000 1.036 -3.504 10.879
PEH H2A2 H H 0.000 1.402 -1.799 11.248
PEH C2B C CH2 0.000 3.032 -3.162 11.621
PEH H2B1 H H 0.000 3.794 -2.382 11.566
PEH H2B2 H H 0.000 3.428 -4.087 11.198
PEH C2C C CH2 0.000 2.641 -3.392 13.082
PEH H2C1 H H 0.000 1.877 -4.171 13.134
PEH H2C2 H H 0.000 2.244 -2.466 13.502
PEH C2D C CH2 0.000 3.873 -3.828 13.877
PEH H2D1 H H 0.000 4.635 -3.048 13.822
PEH H2D2 H H 0.000 4.269 -4.754 13.454
PEH C2E C CH2 0.000 3.482 -4.060 15.338
PEH H2E1 H H 0.000 2.720 -4.840 15.391
PEH H2E2 H H 0.000 3.084 -3.135 15.759
PEH C2F C CH2 0.000 4.715 -4.496 16.133
PEH H2F1 H H 0.000 5.477 -3.715 16.079
PEH H2F2 H H 0.000 5.113 -5.421 15.709
PEH C2G C CH2 0.000 4.324 -4.729 17.593
PEH H2G1 H H 0.000 3.561 -5.509 17.645
PEH H2G2 H H 0.000 3.925 -3.803 18.014
PEH C2H C CH2 0.000 5.556 -5.164 18.388
PEH H2H1 H H 0.000 6.318 -4.383 18.334
PEH H2H2 H H 0.000 5.953 -6.089 17.965
PEH C2I C CH3 0.000 5.166 -5.396 19.850
PEH H2I3 H H 0.000 4.780 -4.499 20.263
PEH H2I2 H H 0.000 4.425 -6.153 19.905
PEH H2I1 H H 0.000 6.018 -5.698 20.403
PEH O21 O O2 -0.500 -2.047 0.539 -0.463
PEH C2 C CH1 0.000 -1.739 0.785 -1.910
PEH H2 H H 0.000 -0.694 1.115 -1.994
PEH C1 C CH2 0.000 -1.904 -0.518 -2.696
PEH H11 H H 0.000 -1.259 -1.286 -2.265
PEH H12 H H 0.000 -1.625 -0.352 -3.738
PEH O11 O O2 0.000 -3.265 -0.944 -2.628
PEH P P P 0.000 -3.366 -2.312 -3.471
PEH O13 O OP -0.500 -2.466 -3.328 -2.874
PEH O14 O OP -0.500 -2.962 -2.058 -4.875
PEH O12 O O2 0.000 -4.882 -2.852 -3.438
PEH C11 C CH2 0.000 -4.907 -4.061 -4.199
PEH H111 H H 0.000 -4.226 -4.787 -3.750
PEH H112 H H 0.000 -4.591 -3.853 -5.223
PEH C12 C CH2 0.000 -6.327 -4.629 -4.208
PEH H121 H H 0.000 -6.641 -4.838 -3.183
PEH H122 H H 0.000 -6.345 -5.555 -4.788
PEH N N NH2 0.000 -7.242 -3.653 -4.813
PEH HN2 H H 0.000 -6.892 -2.762 -5.146
PEH HN1 H H 0.000 -8.229 -3.863 -4.901
PEH C3 C CH2 0.000 -2.641 1.863 -2.514
PEH H31 H H 0.000 -2.329 2.021 -3.548
PEH H32 H H 0.000 -2.491 2.783 -1.945
PEH O31 O O2 -0.500 -4.091 1.483 -2.479
PEH C31 C C 0.000 -5.000 2.220 -2.921
PEH O32 O O -0.500 -4.716 3.330 -3.422
PEH C32 C CH2 0.000 -6.436 1.770 -2.851
PEH H321 H H 0.000 -6.714 1.603 -1.809
PEH H322 H H 0.000 -6.553 0.840 -3.411
PEH C33 C CH2 0.000 -7.338 2.847 -3.455
PEH H331 H H 0.000 -7.058 3.014 -4.497
PEH H332 H H 0.000 -7.219 3.777 -2.894
PEH C34 C CH2 0.000 -8.797 2.390 -3.385
PEH H341 H H 0.000 -9.075 2.223 -2.342
PEH H342 H H 0.000 -8.914 1.461 -3.945
PEH C35 C CH2 0.000 -9.699 3.469 -3.988
PEH H351 H H 0.000 -9.418 3.636 -5.030
PEH H352 H H 0.000 -9.580 4.398 -3.427
PEH C36 C CH2 0.000 -11.157 3.012 -3.919
PEH H361 H H 0.000 -11.436 2.844 -2.876
PEH H362 H H 0.000 -11.273 2.082 -4.479
PEH C37 C CH2 0.000 -12.059 4.089 -4.522
PEH H371 H H 0.000 -11.779 4.255 -5.564
PEH H372 H H 0.000 -11.940 5.018 -3.961
PEH C38 C CH2 0.000 -13.517 3.632 -4.451
PEH H381 H H 0.000 -13.795 3.465 -3.409
PEH H382 H H 0.000 -13.634 2.702 -5.011
PEH C39 C CH2 0.000 -14.420 4.710 -5.055
PEH H391 H H 0.000 -14.139 4.877 -6.098
PEH H392 H H 0.000 -14.300 5.640 -4.495
PEH C3A C CH2 0.000 -15.877 4.254 -4.984
PEH H3A1 H H 0.000 -16.155 4.087 -3.942
PEH H3A2 H H 0.000 -15.994 3.323 -5.544
PEH C3B C CH2 0.000 -16.781 5.331 -5.589
PEH H3B1 H H 0.000 -16.500 5.497 -6.631
PEH H3B2 H H 0.000 -16.661 6.260 -5.028
PEH C3C C CH2 0.000 -18.238 4.874 -5.518
PEH H3C1 H H 0.000 -18.516 4.708 -4.475
PEH H3C2 H H 0.000 -18.355 3.944 -6.078
PEH C3D C CH2 0.000 -19.141 5.952 -6.122
PEH H3D1 H H 0.000 -18.861 6.118 -7.164
PEH H3D2 H H 0.000 -19.022 6.882 -5.561
PEH C3E C CH2 0.000 -20.599 5.496 -6.051
PEH H3E1 H H 0.000 -20.877 5.330 -5.008
PEH H3E2 H H 0.000 -20.716 4.565 -6.610
PEH C3F C CH2 0.000 -21.501 6.573 -6.656
PEH H3F1 H H 0.000 -21.221 6.738 -7.698
PEH H3F2 H H 0.000 -21.382 7.503 -6.096
PEH C3G C CH2 0.000 -22.960 6.116 -6.584
PEH H3G1 H H 0.000 -23.238 5.950 -5.541
PEH H3G2 H H 0.000 -23.077 5.186 -7.144
PEH C3H C CH2 0.000 -23.862 7.195 -7.189
PEH H3H1 H H 0.000 -23.582 7.360 -8.231
PEH H3H2 H H 0.000 -23.742 8.124 -6.629
PEH C3I C CH3 0.000 -25.320 6.738 -7.117
PEH H3I3 H H 0.000 -25.439 5.835 -7.661
PEH H3I2 H H 0.000 -25.594 6.576 -6.106
PEH H3I1 H H 0.000 -25.949 7.482 -7.536
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
PEH O22 n/a C21 START
PEH C21 O22 O21 .
PEH C22 C21 C23 .
PEH H221 C22 . .
PEH H222 C22 . .
PEH C23 C22 C24 .
PEH H231 C23 . .
PEH H232 C23 . .
PEH C24 C23 C25 .
PEH H241 C24 . .
PEH H242 C24 . .
PEH C25 C24 C26 .
PEH H251 C25 . .
PEH H252 C25 . .
PEH C26 C25 C27 .
PEH H261 C26 . .
PEH H262 C26 . .
PEH C27 C26 C28 .
PEH H271 C27 . .
PEH H272 C27 . .
PEH C28 C27 C29 .
PEH H281 C28 . .
PEH H282 C28 . .
PEH C29 C28 C2A .
PEH H291 C29 . .
PEH H292 C29 . .
PEH C2A C29 C2B .
PEH H2A1 C2A . .
PEH H2A2 C2A . .
PEH C2B C2A C2C .
PEH H2B1 C2B . .
PEH H2B2 C2B . .
PEH C2C C2B C2D .
PEH H2C1 C2C . .
PEH H2C2 C2C . .
PEH C2D C2C C2E .
PEH H2D1 C2D . .
PEH H2D2 C2D . .
PEH C2E C2D C2F .
PEH H2E1 C2E . .
PEH H2E2 C2E . .
PEH C2F C2E C2G .
PEH H2F1 C2F . .
PEH H2F2 C2F . .
PEH C2G C2F C2H .
PEH H2G1 C2G . .
PEH H2G2 C2G . .
PEH C2H C2G C2I .
PEH H2H1 C2H . .
PEH H2H2 C2H . .
PEH C2I C2H H2I1 .
PEH H2I3 C2I . .
PEH H2I2 C2I . .
PEH H2I1 C2I . .
PEH O21 C21 C2 .
PEH C2 O21 C3 .
PEH H2 C2 . .
PEH C1 C2 O11 .
PEH H11 C1 . .
PEH H12 C1 . .
PEH O11 C1 P .
PEH P O11 O12 .
PEH O13 P . .
PEH O14 P . .
PEH O12 P C11 .
PEH C11 O12 C12 .
PEH H111 C11 . .
PEH H112 C11 . .
PEH C12 C11 N .
PEH H121 C12 . .
PEH H122 C12 . .
PEH N C12 HN1 .
PEH HN2 N . .
PEH HN1 N . .
PEH C3 C2 O31 .
PEH H31 C3 . .
PEH H32 C3 . .
PEH O31 C3 C31 .
PEH C31 O31 C32 .
PEH O32 C31 . .
PEH C32 C31 C33 .
PEH H321 C32 . .
PEH H322 C32 . .
PEH C33 C32 C34 .
PEH H331 C33 . .
PEH H332 C33 . .
PEH C34 C33 C35 .
PEH H341 C34 . .
PEH H342 C34 . .
PEH C35 C34 C36 .
PEH H351 C35 . .
PEH H352 C35 . .
PEH C36 C35 C37 .
PEH H361 C36 . .
PEH H362 C36 . .
PEH C37 C36 C38 .
PEH H371 C37 . .
PEH H372 C37 . .
PEH C38 C37 C39 .
PEH H381 C38 . .
PEH H382 C38 . .
PEH C39 C38 C3A .
PEH H391 C39 . .
PEH H392 C39 . .
PEH C3A C39 C3B .
PEH H3A1 C3A . .
PEH H3A2 C3A . .
PEH C3B C3A C3C .
PEH H3B1 C3B . .
PEH H3B2 C3B . .
PEH C3C C3B C3D .
PEH H3C1 C3C . .
PEH H3C2 C3C . .
PEH C3D C3C C3E .
PEH H3D1 C3D . .
PEH H3D2 C3D . .
PEH C3E C3D C3F .
PEH H3E1 C3E . .
PEH H3E2 C3E . .
PEH C3F C3E C3G .
PEH H3F1 C3F . .
PEH H3F2 C3F . .
PEH C3G C3F C3H .
PEH H3G1 C3G . .
PEH H3G2 C3G . .
PEH C3H C3G C3I .
PEH H3H1 C3H . .
PEH H3H2 C3H . .
PEH C3I C3H H3I1 .
PEH H3I3 C3I . .
PEH H3I2 C3I . .
PEH H3I1 C3I . 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
PEH P O11 single 1.610 0.020
PEH O12 P single 1.610 0.020
PEH O13 P deloc 1.510 0.020
PEH O14 P deloc 1.510 0.020
PEH N C12 single 1.450 0.020
PEH HN1 N single 1.010 0.020
PEH HN2 N single 1.010 0.020
PEH O11 C1 single 1.426 0.020
PEH C11 O12 single 1.426 0.020
PEH C12 C11 single 1.524 0.020
PEH H111 C11 single 1.092 0.020
PEH H112 C11 single 1.092 0.020
PEH H121 C12 single 1.092 0.020
PEH H122 C12 single 1.092 0.020
PEH C1 C2 single 1.524 0.020
PEH H11 C1 single 1.092 0.020
PEH H12 C1 single 1.092 0.020
PEH C3 C2 single 1.524 0.020
PEH C2 O21 single 1.426 0.020
PEH H2 C2 single 1.099 0.020
PEH O31 C3 single 1.426 0.020
PEH H31 C3 single 1.092 0.020
PEH H32 C3 single 1.092 0.020
PEH C31 O31 deloc 1.454 0.020
PEH O32 C31 deloc 1.220 0.020
PEH C32 C31 single 1.510 0.020
PEH C33 C32 single 1.524 0.020
PEH H321 C32 single 1.092 0.020
PEH H322 C32 single 1.092 0.020
PEH C34 C33 single 1.524 0.020
PEH H331 C33 single 1.092 0.020
PEH H332 C33 single 1.092 0.020
PEH C35 C34 single 1.524 0.020
PEH H341 C34 single 1.092 0.020
PEH H342 C34 single 1.092 0.020
PEH C36 C35 single 1.524 0.020
PEH H351 C35 single 1.092 0.020
PEH H352 C35 single 1.092 0.020
PEH C37 C36 single 1.524 0.020
PEH H361 C36 single 1.092 0.020
PEH H362 C36 single 1.092 0.020
PEH C38 C37 single 1.524 0.020
PEH H371 C37 single 1.092 0.020
PEH H372 C37 single 1.092 0.020
PEH C39 C38 single 1.524 0.020
PEH H381 C38 single 1.092 0.020
PEH H382 C38 single 1.092 0.020
PEH C3A C39 single 1.524 0.020
PEH H391 C39 single 1.092 0.020
PEH H392 C39 single 1.092 0.020
PEH C3B C3A single 1.524 0.020
PEH H3A1 C3A single 1.092 0.020
PEH H3A2 C3A single 1.092 0.020
PEH C3C C3B single 1.524 0.020
PEH H3B1 C3B single 1.092 0.020
PEH H3B2 C3B single 1.092 0.020
PEH C3D C3C single 1.524 0.020
PEH H3C1 C3C single 1.092 0.020
PEH H3C2 C3C single 1.092 0.020
PEH C3E C3D single 1.524 0.020
PEH H3D1 C3D single 1.092 0.020
PEH H3D2 C3D single 1.092 0.020
PEH C3F C3E single 1.524 0.020
PEH H3E1 C3E single 1.092 0.020
PEH H3E2 C3E single 1.092 0.020
PEH C3G C3F single 1.524 0.020
PEH H3F1 C3F single 1.092 0.020
PEH H3F2 C3F single 1.092 0.020
PEH C3H C3G single 1.524 0.020
PEH H3G1 C3G single 1.092 0.020
PEH H3G2 C3G single 1.092 0.020
PEH C3I C3H single 1.513 0.020
PEH H3H1 C3H single 1.092 0.020
PEH H3H2 C3H single 1.092 0.020
PEH H3I1 C3I single 1.059 0.020
PEH H3I2 C3I single 1.059 0.020
PEH H3I3 C3I single 1.059 0.020
PEH O21 C21 deloc 1.454 0.020
PEH C21 O22 deloc 1.220 0.020
PEH C22 C21 single 1.510 0.020
PEH C23 C22 single 1.524 0.020
PEH H221 C22 single 1.092 0.020
PEH H222 C22 single 1.092 0.020
PEH C24 C23 single 1.524 0.020
PEH H231 C23 single 1.092 0.020
PEH H232 C23 single 1.092 0.020
PEH C25 C24 single 1.524 0.020
PEH H241 C24 single 1.092 0.020
PEH H242 C24 single 1.092 0.020
PEH C26 C25 single 1.524 0.020
PEH H251 C25 single 1.092 0.020
PEH H252 C25 single 1.092 0.020
PEH C27 C26 single 1.524 0.020
PEH H261 C26 single 1.092 0.020
PEH H262 C26 single 1.092 0.020
PEH C28 C27 single 1.524 0.020
PEH H271 C27 single 1.092 0.020
PEH H272 C27 single 1.092 0.020
PEH C29 C28 single 1.524 0.020
PEH H281 C28 single 1.092 0.020
PEH H282 C28 single 1.092 0.020
PEH C2A C29 single 1.524 0.020
PEH H291 C29 single 1.092 0.020
PEH H292 C29 single 1.092 0.020
PEH C2B C2A single 1.524 0.020
PEH H2A1 C2A single 1.092 0.020
PEH H2A2 C2A single 1.092 0.020
PEH C2C C2B single 1.524 0.020
PEH H2B1 C2B single 1.092 0.020
PEH H2B2 C2B single 1.092 0.020
PEH C2D C2C single 1.524 0.020
PEH H2C1 C2C single 1.092 0.020
PEH H2C2 C2C single 1.092 0.020
PEH C2E C2D single 1.524 0.020
PEH H2D1 C2D single 1.092 0.020
PEH H2D2 C2D single 1.092 0.020
PEH C2F C2E single 1.524 0.020
PEH H2E1 C2E single 1.092 0.020
PEH H2E2 C2E single 1.092 0.020
PEH C2G C2F single 1.524 0.020
PEH H2F1 C2F single 1.092 0.020
PEH H2F2 C2F single 1.092 0.020
PEH C2H C2G single 1.524 0.020
PEH H2G1 C2G single 1.092 0.020
PEH H2G2 C2G single 1.092 0.020
PEH C2I C2H single 1.513 0.020
PEH H2H1 C2H single 1.092 0.020
PEH H2H2 C2H single 1.092 0.020
PEH H2I1 C2I single 1.059 0.020
PEH H2I2 C2I single 1.059 0.020
PEH H2I3 C2I 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
PEH O22 C21 C22 120.500 3.000
PEH O22 C21 O21 119.000 3.000
PEH C22 C21 O21 120.000 3.000
PEH C21 C22 H221 109.470 3.000
PEH C21 C22 H222 109.470 3.000
PEH C21 C22 C23 109.470 3.000
PEH H221 C22 H222 107.900 3.000
PEH H221 C22 C23 109.470 3.000
PEH H222 C22 C23 109.470 3.000
PEH C22 C23 H231 109.470 3.000
PEH C22 C23 H232 109.470 3.000
PEH C22 C23 C24 111.000 3.000
PEH H231 C23 H232 107.900 3.000
PEH H231 C23 C24 109.470 3.000
PEH H232 C23 C24 109.470 3.000
PEH C23 C24 H241 109.470 3.000
PEH C23 C24 H242 109.470 3.000
PEH C23 C24 C25 111.000 3.000
PEH H241 C24 H242 107.900 3.000
PEH H241 C24 C25 109.470 3.000
PEH H242 C24 C25 109.470 3.000
PEH C24 C25 H251 109.470 3.000
PEH C24 C25 H252 109.470 3.000
PEH C24 C25 C26 111.000 3.000
PEH H251 C25 H252 107.900 3.000
PEH H251 C25 C26 109.470 3.000
PEH H252 C25 C26 109.470 3.000
PEH C25 C26 H261 109.470 3.000
PEH C25 C26 H262 109.470 3.000
PEH C25 C26 C27 111.000 3.000
PEH H261 C26 H262 107.900 3.000
PEH H261 C26 C27 109.470 3.000
PEH H262 C26 C27 109.470 3.000
PEH C26 C27 H271 109.470 3.000
PEH C26 C27 H272 109.470 3.000
PEH C26 C27 C28 111.000 3.000
PEH H271 C27 H272 107.900 3.000
PEH H271 C27 C28 109.470 3.000
PEH H272 C27 C28 109.470 3.000
PEH C27 C28 H281 109.470 3.000
PEH C27 C28 H282 109.470 3.000
PEH C27 C28 C29 111.000 3.000
PEH H281 C28 H282 107.900 3.000
PEH H281 C28 C29 109.470 3.000
PEH H282 C28 C29 109.470 3.000
PEH C28 C29 H291 109.470 3.000
PEH C28 C29 H292 109.470 3.000
PEH C28 C29 C2A 111.000 3.000
PEH H291 C29 H292 107.900 3.000
PEH H291 C29 C2A 109.470 3.000
PEH H292 C29 C2A 109.470 3.000
PEH C29 C2A H2A1 109.470 3.000
PEH C29 C2A H2A2 109.470 3.000
PEH C29 C2A C2B 111.000 3.000
PEH H2A1 C2A H2A2 107.900 3.000
PEH H2A1 C2A C2B 109.470 3.000
PEH H2A2 C2A C2B 109.470 3.000
PEH C2A C2B H2B1 109.470 3.000
PEH C2A C2B H2B2 109.470 3.000
PEH C2A C2B C2C 111.000 3.000
PEH H2B1 C2B H2B2 107.900 3.000
PEH H2B1 C2B C2C 109.470 3.000
PEH H2B2 C2B C2C 109.470 3.000
PEH C2B C2C H2C1 109.470 3.000
PEH C2B C2C H2C2 109.470 3.000
PEH C2B C2C C2D 111.000 3.000
PEH H2C1 C2C H2C2 107.900 3.000
PEH H2C1 C2C C2D 109.470 3.000
PEH H2C2 C2C C2D 109.470 3.000
PEH C2C C2D H2D1 109.470 3.000
PEH C2C C2D H2D2 109.470 3.000
PEH C2C C2D C2E 111.000 3.000
PEH H2D1 C2D H2D2 107.900 3.000
PEH H2D1 C2D C2E 109.470 3.000
PEH H2D2 C2D C2E 109.470 3.000
PEH C2D C2E H2E1 109.470 3.000
PEH C2D C2E H2E2 109.470 3.000
PEH C2D C2E C2F 111.000 3.000
PEH H2E1 C2E H2E2 107.900 3.000
PEH H2E1 C2E C2F 109.470 3.000
PEH H2E2 C2E C2F 109.470 3.000
PEH C2E C2F H2F1 109.470 3.000
PEH C2E C2F H2F2 109.470 3.000
PEH C2E C2F C2G 111.000 3.000
PEH H2F1 C2F H2F2 107.900 3.000
PEH H2F1 C2F C2G 109.470 3.000
PEH H2F2 C2F C2G 109.470 3.000
PEH C2F C2G H2G1 109.470 3.000
PEH C2F C2G H2G2 109.470 3.000
PEH C2F C2G C2H 111.000 3.000
PEH H2G1 C2G H2G2 107.900 3.000
PEH H2G1 C2G C2H 109.470 3.000
PEH H2G2 C2G C2H 109.470 3.000
PEH C2G C2H H2H1 109.470 3.000
PEH C2G C2H H2H2 109.470 3.000
PEH C2G C2H C2I 111.000 3.000
PEH H2H1 C2H H2H2 107.900 3.000
PEH H2H1 C2H C2I 109.470 3.000
PEH H2H2 C2H C2I 109.470 3.000
PEH C2H C2I H2I3 109.470 3.000
PEH C2H C2I H2I2 109.470 3.000
PEH C2H C2I H2I1 109.470 3.000
PEH H2I3 C2I H2I2 109.470 3.000
PEH H2I3 C2I H2I1 109.470 3.000
PEH H2I2 C2I H2I1 109.470 3.000
PEH C21 O21 C2 111.800 3.000
PEH O21 C2 H2 109.470 3.000
PEH O21 C2 C1 109.470 3.000
PEH O21 C2 C3 109.470 3.000
PEH H2 C2 C1 108.340 3.000
PEH H2 C2 C3 108.340 3.000
PEH C1 C2 C3 109.470 3.000
PEH C2 C1 H11 109.470 3.000
PEH C2 C1 H12 109.470 3.000
PEH C2 C1 O11 109.470 3.000
PEH H11 C1 H12 107.900 3.000
PEH H11 C1 O11 109.470 3.000
PEH H12 C1 O11 109.470 3.000
PEH C1 O11 P 120.500 3.000
PEH O11 P O13 108.200 3.000
PEH O11 P O14 108.200 3.000
PEH O11 P O12 102.600 3.000
PEH O13 P O14 119.900 3.000
PEH O13 P O12 108.200 3.000
PEH O14 P O12 108.200 3.000
PEH P O12 C11 120.500 3.000
PEH O12 C11 H111 109.470 3.000
PEH O12 C11 H112 109.470 3.000
PEH O12 C11 C12 109.470 3.000
PEH H111 C11 H112 107.900 3.000
PEH H111 C11 C12 109.470 3.000
PEH H112 C11 C12 109.470 3.000
PEH C11 C12 H121 109.470 3.000
PEH C11 C12 H122 109.470 3.000
PEH C11 C12 N 109.470 3.000
PEH H121 C12 H122 107.900 3.000
PEH H121 C12 N 109.470 3.000
PEH H122 C12 N 109.470 3.000
PEH C12 N HN2 120.000 3.000
PEH C12 N HN1 120.000 3.000
PEH HN2 N HN1 120.000 3.000
PEH C2 C3 H31 109.470 3.000
PEH C2 C3 H32 109.470 3.000
PEH C2 C3 O31 109.470 3.000
PEH H31 C3 H32 107.900 3.000
PEH H31 C3 O31 109.470 3.000
PEH H32 C3 O31 109.470 3.000
PEH C3 O31 C31 120.000 3.000
PEH O31 C31 O32 119.000 3.000
PEH O31 C31 C32 120.000 3.000
PEH O32 C31 C32 120.500 3.000
PEH C31 C32 H321 109.470 3.000
PEH C31 C32 H322 109.470 3.000
PEH C31 C32 C33 109.470 3.000
PEH H321 C32 H322 107.900 3.000
PEH H321 C32 C33 109.470 3.000
PEH H322 C32 C33 109.470 3.000
PEH C32 C33 H331 109.470 3.000
PEH C32 C33 H332 109.470 3.000
PEH C32 C33 C34 111.000 3.000
PEH H331 C33 H332 107.900 3.000
PEH H331 C33 C34 109.470 3.000
PEH H332 C33 C34 109.470 3.000
PEH C33 C34 H341 109.470 3.000
PEH C33 C34 H342 109.470 3.000
PEH C33 C34 C35 111.000 3.000
PEH H341 C34 H342 107.900 3.000
PEH H341 C34 C35 109.470 3.000
PEH H342 C34 C35 109.470 3.000
PEH C34 C35 H351 109.470 3.000
PEH C34 C35 H352 109.470 3.000
PEH C34 C35 C36 111.000 3.000
PEH H351 C35 H352 107.900 3.000
PEH H351 C35 C36 109.470 3.000
PEH H352 C35 C36 109.470 3.000
PEH C35 C36 H361 109.470 3.000
PEH C35 C36 H362 109.470 3.000
PEH C35 C36 C37 111.000 3.000
PEH H361 C36 H362 107.900 3.000
PEH H361 C36 C37 109.470 3.000
PEH H362 C36 C37 109.470 3.000
PEH C36 C37 H371 109.470 3.000
PEH C36 C37 H372 109.470 3.000
PEH C36 C37 C38 111.000 3.000
PEH H371 C37 H372 107.900 3.000
PEH H371 C37 C38 109.470 3.000
PEH H372 C37 C38 109.470 3.000
PEH C37 C38 H381 109.470 3.000
PEH C37 C38 H382 109.470 3.000
PEH C37 C38 C39 111.000 3.000
PEH H381 C38 H382 107.900 3.000
PEH H381 C38 C39 109.470 3.000
PEH H382 C38 C39 109.470 3.000
PEH C38 C39 H391 109.470 3.000
PEH C38 C39 H392 109.470 3.000
PEH C38 C39 C3A 111.000 3.000
PEH H391 C39 H392 107.900 3.000
PEH H391 C39 C3A 109.470 3.000
PEH H392 C39 C3A 109.470 3.000
PEH C39 C3A H3A1 109.470 3.000
PEH C39 C3A H3A2 109.470 3.000
PEH C39 C3A C3B 111.000 3.000
PEH H3A1 C3A H3A2 107.900 3.000
PEH H3A1 C3A C3B 109.470 3.000
PEH H3A2 C3A C3B 109.470 3.000
PEH C3A C3B H3B1 109.470 3.000
PEH C3A C3B H3B2 109.470 3.000
PEH C3A C3B C3C 111.000 3.000
PEH H3B1 C3B H3B2 107.900 3.000
PEH H3B1 C3B C3C 109.470 3.000
PEH H3B2 C3B C3C 109.470 3.000
PEH C3B C3C H3C1 109.470 3.000
PEH C3B C3C H3C2 109.470 3.000
PEH C3B C3C C3D 111.000 3.000
PEH H3C1 C3C H3C2 107.900 3.000
PEH H3C1 C3C C3D 109.470 3.000
PEH H3C2 C3C C3D 109.470 3.000
PEH C3C C3D H3D1 109.470 3.000
PEH C3C C3D H3D2 109.470 3.000
PEH C3C C3D C3E 111.000 3.000
PEH H3D1 C3D H3D2 107.900 3.000
PEH H3D1 C3D C3E 109.470 3.000
PEH H3D2 C3D C3E 109.470 3.000
PEH C3D C3E H3E1 109.470 3.000
PEH C3D C3E H3E2 109.470 3.000
PEH C3D C3E C3F 111.000 3.000
PEH H3E1 C3E H3E2 107.900 3.000
PEH H3E1 C3E C3F 109.470 3.000
PEH H3E2 C3E C3F 109.470 3.000
PEH C3E C3F H3F1 109.470 3.000
PEH C3E C3F H3F2 109.470 3.000
PEH C3E C3F C3G 111.000 3.000
PEH H3F1 C3F H3F2 107.900 3.000
PEH H3F1 C3F C3G 109.470 3.000
PEH H3F2 C3F C3G 109.470 3.000
PEH C3F C3G H3G1 109.470 3.000
PEH C3F C3G H3G2 109.470 3.000
PEH C3F C3G C3H 111.000 3.000
PEH H3G1 C3G H3G2 107.900 3.000
PEH H3G1 C3G C3H 109.470 3.000
PEH H3G2 C3G C3H 109.470 3.000
PEH C3G C3H H3H1 109.470 3.000
PEH C3G C3H H3H2 109.470 3.000
PEH C3G C3H C3I 111.000 3.000
PEH H3H1 C3H H3H2 107.900 3.000
PEH H3H1 C3H C3I 109.470 3.000
PEH H3H2 C3H C3I 109.470 3.000
PEH C3H C3I H3I3 109.470 3.000
PEH C3H C3I H3I2 109.470 3.000
PEH C3H C3I H3I1 109.470 3.000
PEH H3I3 C3I H3I2 109.470 3.000
PEH H3I3 C3I H3I1 109.470 3.000
PEH H3I2 C3I H3I1 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
PEH var_1 O22 C21 C22 C23 0.036 20.000 3
PEH var_2 C21 C22 C23 C24 179.968 20.000 3
PEH var_3 C22 C23 C24 C25 179.962 20.000 3
PEH var_4 C23 C24 C25 C26 -179.979 20.000 3
PEH var_5 C24 C25 C26 C27 -180.000 20.000 3
PEH var_6 C25 C26 C27 C28 179.990 20.000 3
PEH var_7 C26 C27 C28 C29 -179.951 20.000 3
PEH var_8 C27 C28 C29 C2A 180.000 20.000 3
PEH var_9 C28 C29 C2A C2B 179.951 20.000 3
PEH var_10 C29 C2A C2B C2C 179.962 20.000 3
PEH var_11 C2A C2B C2C C2D -179.989 20.000 3
PEH var_12 C2B C2C C2D C2E -179.962 20.000 3
PEH var_13 C2C C2D C2E C2F -179.972 20.000 3
PEH var_14 C2D C2E C2F C2G -179.962 20.000 3
PEH var_15 C2E C2F C2G C2H -179.989 20.000 3
PEH var_16 C2F C2G C2H C2I 179.962 20.000 3
PEH var_17 C2G C2H C2I H2I1 179.943 20.000 3
PEH var_18 O22 C21 O21 C2 0.034 20.000 1
PEH var_19 C21 O21 C2 C3 -149.407 20.000 1
PEH var_20 O21 C2 C1 O11 63.155 20.000 3
PEH var_21 C2 C1 O11 P -179.999 20.000 1
PEH var_22 C1 O11 P O12 -179.970 20.000 1
PEH var_23 O11 P O12 C11 179.998 20.000 1
PEH var_24 P O12 C11 C12 179.999 20.000 1
PEH var_25 O12 C11 C12 N 60.050 20.000 3
PEH var_26 C11 C12 N HN1 -179.977 20.000 1
PEH var_27 O21 C2 C3 O31 -61.689 20.000 3
PEH var_28 C2 C3 O31 C31 -179.962 20.000 1
PEH var_29 C3 O31 C31 C32 -179.989 20.000 1
PEH var_30 O31 C31 C32 C33 179.975 20.000 3
PEH var_31 C31 C32 C33 C34 179.973 20.000 3
PEH var_32 C32 C33 C34 C35 179.986 20.000 3
PEH var_33 C33 C34 C35 C36 179.966 20.000 3
PEH var_34 C34 C35 C36 C37 -179.986 20.000 3
PEH var_35 C35 C36 C37 C38 -179.951 20.000 3
PEH var_36 C36 C37 C38 C39 -179.999 20.000 3
PEH var_37 C37 C38 C39 C3A -179.986 20.000 3
PEH var_38 C38 C39 C3A C3B -179.971 20.000 3
PEH var_39 C39 C3A C3B C3C 180.000 20.000 3
PEH var_40 C3A C3B C3C C3D 179.986 20.000 3
PEH var_41 C3B C3C C3D C3E 180.000 20.000 3
PEH var_42 C3C C3D C3E C3F -179.966 20.000 3
PEH var_43 C3D C3E C3F C3G -179.981 20.000 3
PEH var_44 C3E C3F C3G C3H 179.986 20.000 3
PEH var_45 C3F C3G C3H C3I 180.000 20.000 3
PEH var_46 C3G C3H C3I H3I1 179.986 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
PEH chir_01 C2 C1 C3 O21 negativ
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
PEH plan-1 N 0.020
PEH plan-1 C12 0.020
PEH plan-1 HN1 0.020
PEH plan-1 HN2 0.020
PEH plan-2 C31 0.020
PEH plan-2 O31 0.020
PEH plan-2 O32 0.020
PEH plan-2 C32 0.020
PEH plan-3 C21 0.020
PEH plan-3 O21 0.020
PEH plan-3 O22 0.020
PEH plan-3 C22 0.020
# ------------------------------------------------------
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