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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
3PH 3PH '1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE ' non-polymer 123 48 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3PH
#
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
3PH O32 O O -0.500 0.000 0.000 0.000
3PH C31 C C 0.000 -0.954 -0.254 -0.769
3PH C32 C CH2 0.000 -1.123 0.530 -2.044
3PH H321 H H 0.000 -2.090 1.036 -2.034
3PH H322 H H 0.000 -1.079 -0.151 -2.897
3PH C33 C CH2 0.000 -0.004 1.567 -2.159
3PH H331 H H 0.000 0.963 1.058 -2.168
3PH H332 H H 0.000 -0.048 2.245 -1.304
3PH C34 C CH2 0.000 -0.175 2.362 -3.454
3PH H341 H H 0.000 -1.143 2.869 -3.443
3PH H342 H H 0.000 -0.131 1.682 -4.307
3PH C35 C CH2 0.000 0.944 3.399 -3.568
3PH H351 H H 0.000 1.910 2.890 -3.577
3PH H352 H H 0.000 0.899 4.078 -2.714
3PH C36 C CH2 0.000 0.773 4.195 -4.864
3PH H361 H H 0.000 -0.194 4.701 -4.854
3PH H362 H H 0.000 0.817 3.514 -5.717
3PH C37 C CH2 0.000 1.892 5.231 -4.978
3PH H371 H H 0.000 2.858 4.723 -4.986
3PH H372 H H 0.000 1.846 5.910 -4.123
3PH C38 C CH2 0.000 1.721 6.027 -6.273
3PH H381 H H 0.000 0.754 6.534 -6.263
3PH H382 H H 0.000 1.765 5.347 -7.126
3PH C39 C CH2 0.000 2.841 7.063 -6.387
3PH H391 H H 0.000 3.807 6.555 -6.397
3PH H392 H H 0.000 2.797 7.742 -5.533
3PH C3A C CH2 0.000 2.668 7.860 -7.683
3PH H3A1 H H 0.000 1.701 8.367 -7.672
3PH H3A2 H H 0.000 2.712 7.180 -8.536
3PH C3B C CH2 0.000 3.788 8.896 -7.796
3PH H3B1 H H 0.000 4.755 8.387 -7.806
3PH H3B2 H H 0.000 3.744 9.574 -6.942
3PH C3C C CH2 0.000 3.617 9.691 -9.091
3PH H3C1 H H 0.000 2.649 10.198 -9.081
3PH H3C2 H H 0.000 3.661 9.011 -9.944
3PH C3D C CH2 0.000 4.736 10.728 -9.206
3PH H3D1 H H 0.000 5.702 10.220 -9.215
3PH H3D2 H H 0.000 4.691 11.407 -8.352
3PH C3E C CH2 0.000 4.564 11.524 -10.501
3PH H3E1 H H 0.000 3.597 12.030 -10.490
3PH H3E2 H H 0.000 4.608 10.843 -11.354
3PH C3F C CH2 0.000 5.684 12.560 -10.615
3PH H3F1 H H 0.000 6.650 12.052 -10.624
3PH H3F2 H H 0.000 5.638 13.239 -9.761
3PH C3G C CH2 0.000 5.513 13.356 -11.911
3PH H3G1 H H 0.000 4.545 13.863 -11.901
3PH H3G2 H H 0.000 5.557 12.676 -12.764
3PH C3H C CH2 0.000 6.631 14.393 -12.025
3PH H3H1 H H 0.000 7.597 13.884 -12.033
3PH H3H2 H H 0.000 6.586 15.071 -11.170
3PH C3I C CH3 0.000 6.460 15.189 -13.320
3PH H3I3 H H 0.000 5.522 15.683 -13.314
3PH H3I2 H H 0.000 7.235 15.908 -13.402
3PH H3I1 H H 0.000 6.504 14.532 -14.151
3PH O31 O O2 -0.500 -1.768 -1.159 -0.478
3PH C3 C CH2 0.000 -1.602 -1.938 0.788
3PH H31 H H 0.000 -1.634 -1.233 1.622
3PH H32 H H 0.000 -0.623 -2.420 0.759
3PH C2 C CH1 0.000 -2.690 -2.998 0.972
3PH H2 H H 0.000 -2.441 -3.607 1.852
3PH C1 C CH2 0.000 -2.726 -3.910 -0.256
3PH H11 H H 0.000 -3.559 -4.611 -0.165
3PH H12 H H 0.000 -1.789 -4.468 -0.323
3PH O11 O O2 0.000 -2.896 -3.117 -1.433
3PH P P P 0.000 -2.977 -3.749 -2.912
3PH O12 O OP -0.666 -1.753 -4.603 -3.164
3PH O14 O OP -0.666 -4.220 -4.604 -3.028
3PH O13 O OP -0.666 -3.033 -2.636 -3.935
3PH O21 O O2 -0.500 -4.041 -2.391 1.180
3PH C21 C C 0.000 -4.894 -2.981 1.879
3PH O22 O O -0.500 -4.618 -4.082 2.406
3PH C22 C CH2 0.000 -6.254 -2.366 2.088
3PH H221 H H 0.000 -6.746 -2.237 1.122
3PH H222 H H 0.000 -6.142 -1.393 2.571
3PH C23 C CH2 0.000 -7.098 -3.284 2.974
3PH H231 H H 0.000 -6.603 -3.412 3.939
3PH H232 H H 0.000 -7.207 -4.257 2.490
3PH C24 C CH2 0.000 -8.478 -2.660 3.186
3PH H241 H H 0.000 -8.971 -2.531 2.220
3PH H242 H H 0.000 -8.367 -1.687 3.670
3PH C25 C CH2 0.000 -9.323 -3.578 4.072
3PH H251 H H 0.000 -8.829 -3.708 5.038
3PH H252 H H 0.000 -9.432 -4.551 3.588
3PH C26 C CH2 0.000 -10.703 -2.954 4.284
3PH H261 H H 0.000 -11.196 -2.825 3.318
3PH H262 H H 0.000 -10.592 -1.980 4.767
3PH C27 C CH2 0.000 -11.547 -3.871 5.171
3PH H271 H H 0.000 -11.053 -4.000 6.136
3PH H272 H H 0.000 -11.656 -4.844 4.687
3PH C28 C CH2 0.000 -12.928 -3.248 5.383
3PH H281 H H 0.000 -13.420 -3.119 4.417
3PH H282 H H 0.000 -12.817 -2.275 5.866
3PH C29 C CH2 0.000 -13.772 -4.166 6.268
3PH H291 H H 0.000 -13.277 -4.295 7.233
3PH H292 H H 0.000 -13.881 -5.138 5.784
3PH C2A C CH2 0.000 -15.153 -3.541 6.480
3PH H2A1 H H 0.000 -15.646 -3.413 5.514
3PH H2A2 H H 0.000 -15.042 -2.568 6.963
3PH C2B C CH2 0.000 -15.997 -4.459 7.367
3PH H2B1 H H 0.000 -15.502 -4.588 8.332
3PH H2B2 H H 0.000 -16.106 -5.432 6.883
3PH C2C C CH2 0.000 -17.378 -3.836 7.579
3PH H2C1 H H 0.000 -17.870 -3.706 6.613
3PH H2C2 H H 0.000 -17.267 -2.863 8.063
3PH C2D C CH2 0.000 -18.222 -4.753 8.465
3PH H2D1 H H 0.000 -17.727 -4.883 9.430
3PH H2D2 H H 0.000 -18.331 -5.726 7.980
3PH C2E C CH2 0.000 -19.603 -4.129 8.677
3PH H2E1 H H 0.000 -20.096 -4.000 7.711
3PH H2E2 H H 0.000 -19.492 -3.156 9.160
3PH C2F C CH2 0.000 -20.447 -5.047 9.563
3PH H2F1 H H 0.000 -19.953 -5.175 10.529
3PH H2F2 H H 0.000 -20.557 -6.020 9.080
3PH C2G C CH2 0.000 -21.828 -4.422 9.775
3PH H2G1 H H 0.000 -22.320 -4.293 8.809
3PH H2G2 H H 0.000 -21.716 -3.449 10.259
3PH C2H C CH2 0.000 -22.672 -5.341 10.661
3PH H2H1 H H 0.000 -22.177 -5.470 11.626
3PH H2H2 H H 0.000 -22.781 -6.314 10.176
3PH C2I C CH3 0.000 -24.053 -4.717 10.873
3PH H2I3 H H 0.000 -24.535 -4.591 9.937
3PH H2I2 H H 0.000 -24.641 -5.350 11.487
3PH H2I1 H H 0.000 -23.949 -3.772 11.343
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
3PH O32 n/a C31 START
3PH C31 O32 O31 .
3PH C32 C31 C33 .
3PH H321 C32 . .
3PH H322 C32 . .
3PH C33 C32 C34 .
3PH H331 C33 . .
3PH H332 C33 . .
3PH C34 C33 C35 .
3PH H341 C34 . .
3PH H342 C34 . .
3PH C35 C34 C36 .
3PH H351 C35 . .
3PH H352 C35 . .
3PH C36 C35 C37 .
3PH H361 C36 . .
3PH H362 C36 . .
3PH C37 C36 C38 .
3PH H371 C37 . .
3PH H372 C37 . .
3PH C38 C37 C39 .
3PH H381 C38 . .
3PH H382 C38 . .
3PH C39 C38 C3A .
3PH H391 C39 . .
3PH H392 C39 . .
3PH C3A C39 C3B .
3PH H3A1 C3A . .
3PH H3A2 C3A . .
3PH C3B C3A C3C .
3PH H3B1 C3B . .
3PH H3B2 C3B . .
3PH C3C C3B C3D .
3PH H3C1 C3C . .
3PH H3C2 C3C . .
3PH C3D C3C C3E .
3PH H3D1 C3D . .
3PH H3D2 C3D . .
3PH C3E C3D C3F .
3PH H3E1 C3E . .
3PH H3E2 C3E . .
3PH C3F C3E C3G .
3PH H3F1 C3F . .
3PH H3F2 C3F . .
3PH C3G C3F C3H .
3PH H3G1 C3G . .
3PH H3G2 C3G . .
3PH C3H C3G C3I .
3PH H3H1 C3H . .
3PH H3H2 C3H . .
3PH C3I C3H H3I1 .
3PH H3I3 C3I . .
3PH H3I2 C3I . .
3PH H3I1 C3I . .
3PH O31 C31 C3 .
3PH C3 O31 C2 .
3PH H31 C3 . .
3PH H32 C3 . .
3PH C2 C3 O21 .
3PH H2 C2 . .
3PH C1 C2 O11 .
3PH H11 C1 . .
3PH H12 C1 . .
3PH O11 C1 P .
3PH P O11 O13 .
3PH O12 P . .
3PH O14 P . .
3PH O13 P . .
3PH O21 C2 C21 .
3PH C21 O21 C22 .
3PH O22 C21 . .
3PH C22 C21 C23 .
3PH H221 C22 . .
3PH H222 C22 . .
3PH C23 C22 C24 .
3PH H231 C23 . .
3PH H232 C23 . .
3PH C24 C23 C25 .
3PH H241 C24 . .
3PH H242 C24 . .
3PH C25 C24 C26 .
3PH H251 C25 . .
3PH H252 C25 . .
3PH C26 C25 C27 .
3PH H261 C26 . .
3PH H262 C26 . .
3PH C27 C26 C28 .
3PH H271 C27 . .
3PH H272 C27 . .
3PH C28 C27 C29 .
3PH H281 C28 . .
3PH H282 C28 . .
3PH C29 C28 C2A .
3PH H291 C29 . .
3PH H292 C29 . .
3PH C2A C29 C2B .
3PH H2A1 C2A . .
3PH H2A2 C2A . .
3PH C2B C2A C2C .
3PH H2B1 C2B . .
3PH H2B2 C2B . .
3PH C2C C2B C2D .
3PH H2C1 C2C . .
3PH H2C2 C2C . .
3PH C2D C2C C2E .
3PH H2D1 C2D . .
3PH H2D2 C2D . .
3PH C2E C2D C2F .
3PH H2E1 C2E . .
3PH H2E2 C2E . .
3PH C2F C2E C2G .
3PH H2F1 C2F . .
3PH H2F2 C2F . .
3PH C2G C2F C2H .
3PH H2G1 C2G . .
3PH H2G2 C2G . .
3PH C2H C2G C2I .
3PH H2H1 C2H . .
3PH H2H2 C2H . .
3PH C2I C2H H2I1 .
3PH H2I3 C2I . .
3PH H2I2 C2I . .
3PH 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
3PH O13 P deloc 1.510 0.020
3PH O14 P deloc 1.510 0.020
3PH O12 P deloc 1.510 0.020
3PH P O11 single 1.610 0.020
3PH O11 C1 single 1.426 0.020
3PH C1 C2 single 1.524 0.020
3PH H11 C1 single 1.092 0.020
3PH H12 C1 single 1.092 0.020
3PH O21 C2 single 1.426 0.020
3PH C2 C3 single 1.524 0.020
3PH H2 C2 single 1.099 0.020
3PH C21 O21 deloc 1.454 0.020
3PH O22 C21 deloc 1.220 0.020
3PH C22 C21 single 1.510 0.020
3PH C23 C22 single 1.524 0.020
3PH H221 C22 single 1.092 0.020
3PH H222 C22 single 1.092 0.020
3PH C24 C23 single 1.524 0.020
3PH H231 C23 single 1.092 0.020
3PH H232 C23 single 1.092 0.020
3PH C25 C24 single 1.524 0.020
3PH H241 C24 single 1.092 0.020
3PH H242 C24 single 1.092 0.020
3PH C26 C25 single 1.524 0.020
3PH H251 C25 single 1.092 0.020
3PH H252 C25 single 1.092 0.020
3PH C27 C26 single 1.524 0.020
3PH H261 C26 single 1.092 0.020
3PH H262 C26 single 1.092 0.020
3PH C28 C27 single 1.524 0.020
3PH H271 C27 single 1.092 0.020
3PH H272 C27 single 1.092 0.020
3PH C29 C28 single 1.524 0.020
3PH H281 C28 single 1.092 0.020
3PH H282 C28 single 1.092 0.020
3PH C2A C29 single 1.524 0.020
3PH H291 C29 single 1.092 0.020
3PH H292 C29 single 1.092 0.020
3PH C2B C2A single 1.524 0.020
3PH H2A1 C2A single 1.092 0.020
3PH H2A2 C2A single 1.092 0.020
3PH C2C C2B single 1.524 0.020
3PH H2B1 C2B single 1.092 0.020
3PH H2B2 C2B single 1.092 0.020
3PH C2D C2C single 1.524 0.020
3PH H2C1 C2C single 1.092 0.020
3PH H2C2 C2C single 1.092 0.020
3PH C2E C2D single 1.524 0.020
3PH H2D1 C2D single 1.092 0.020
3PH H2D2 C2D single 1.092 0.020
3PH C2F C2E single 1.524 0.020
3PH H2E1 C2E single 1.092 0.020
3PH H2E2 C2E single 1.092 0.020
3PH C2G C2F single 1.524 0.020
3PH H2F1 C2F single 1.092 0.020
3PH H2F2 C2F single 1.092 0.020
3PH C2H C2G single 1.524 0.020
3PH H2G1 C2G single 1.092 0.020
3PH H2G2 C2G single 1.092 0.020
3PH C2I C2H single 1.513 0.020
3PH H2H1 C2H single 1.092 0.020
3PH H2H2 C2H single 1.092 0.020
3PH H2I1 C2I single 1.059 0.020
3PH H2I2 C2I single 1.059 0.020
3PH H2I3 C2I single 1.059 0.020
3PH C3 O31 single 1.426 0.020
3PH H31 C3 single 1.092 0.020
3PH H32 C3 single 1.092 0.020
3PH O31 C31 deloc 1.454 0.020
3PH C31 O32 deloc 1.220 0.020
3PH C32 C31 single 1.510 0.020
3PH C33 C32 single 1.524 0.020
3PH H321 C32 single 1.092 0.020
3PH H322 C32 single 1.092 0.020
3PH C34 C33 single 1.524 0.020
3PH H331 C33 single 1.092 0.020
3PH H332 C33 single 1.092 0.020
3PH C35 C34 single 1.524 0.020
3PH H341 C34 single 1.092 0.020
3PH H342 C34 single 1.092 0.020
3PH C36 C35 single 1.524 0.020
3PH H351 C35 single 1.092 0.020
3PH H352 C35 single 1.092 0.020
3PH C37 C36 single 1.524 0.020
3PH H361 C36 single 1.092 0.020
3PH H362 C36 single 1.092 0.020
3PH C38 C37 single 1.524 0.020
3PH H371 C37 single 1.092 0.020
3PH H372 C37 single 1.092 0.020
3PH C39 C38 single 1.524 0.020
3PH H381 C38 single 1.092 0.020
3PH H382 C38 single 1.092 0.020
3PH C3A C39 single 1.524 0.020
3PH H391 C39 single 1.092 0.020
3PH H392 C39 single 1.092 0.020
3PH C3B C3A single 1.524 0.020
3PH H3A1 C3A single 1.092 0.020
3PH H3A2 C3A single 1.092 0.020
3PH C3C C3B single 1.524 0.020
3PH H3B1 C3B single 1.092 0.020
3PH H3B2 C3B single 1.092 0.020
3PH C3D C3C single 1.524 0.020
3PH H3C1 C3C single 1.092 0.020
3PH H3C2 C3C single 1.092 0.020
3PH C3E C3D single 1.524 0.020
3PH H3D1 C3D single 1.092 0.020
3PH H3D2 C3D single 1.092 0.020
3PH C3F C3E single 1.524 0.020
3PH H3E1 C3E single 1.092 0.020
3PH H3E2 C3E single 1.092 0.020
3PH C3G C3F single 1.524 0.020
3PH H3F1 C3F single 1.092 0.020
3PH H3F2 C3F single 1.092 0.020
3PH C3H C3G single 1.524 0.020
3PH H3G1 C3G single 1.092 0.020
3PH H3G2 C3G single 1.092 0.020
3PH C3I C3H single 1.513 0.020
3PH H3H1 C3H single 1.092 0.020
3PH H3H2 C3H single 1.092 0.020
3PH H3I1 C3I single 1.059 0.020
3PH H3I2 C3I single 1.059 0.020
3PH 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
3PH O32 C31 C32 120.500 3.000
3PH O32 C31 O31 119.000 3.000
3PH C32 C31 O31 120.000 3.000
3PH C31 C32 H321 109.470 3.000
3PH C31 C32 H322 109.470 3.000
3PH C31 C32 C33 109.470 3.000
3PH H321 C32 H322 107.900 3.000
3PH H321 C32 C33 109.470 3.000
3PH H322 C32 C33 109.470 3.000
3PH C32 C33 H331 109.470 3.000
3PH C32 C33 H332 109.470 3.000
3PH C32 C33 C34 111.000 3.000
3PH H331 C33 H332 107.900 3.000
3PH H331 C33 C34 109.470 3.000
3PH H332 C33 C34 109.470 3.000
3PH C33 C34 H341 109.470 3.000
3PH C33 C34 H342 109.470 3.000
3PH C33 C34 C35 111.000 3.000
3PH H341 C34 H342 107.900 3.000
3PH H341 C34 C35 109.470 3.000
3PH H342 C34 C35 109.470 3.000
3PH C34 C35 H351 109.470 3.000
3PH C34 C35 H352 109.470 3.000
3PH C34 C35 C36 111.000 3.000
3PH H351 C35 H352 107.900 3.000
3PH H351 C35 C36 109.470 3.000
3PH H352 C35 C36 109.470 3.000
3PH C35 C36 H361 109.470 3.000
3PH C35 C36 H362 109.470 3.000
3PH C35 C36 C37 111.000 3.000
3PH H361 C36 H362 107.900 3.000
3PH H361 C36 C37 109.470 3.000
3PH H362 C36 C37 109.470 3.000
3PH C36 C37 H371 109.470 3.000
3PH C36 C37 H372 109.470 3.000
3PH C36 C37 C38 111.000 3.000
3PH H371 C37 H372 107.900 3.000
3PH H371 C37 C38 109.470 3.000
3PH H372 C37 C38 109.470 3.000
3PH C37 C38 H381 109.470 3.000
3PH C37 C38 H382 109.470 3.000
3PH C37 C38 C39 111.000 3.000
3PH H381 C38 H382 107.900 3.000
3PH H381 C38 C39 109.470 3.000
3PH H382 C38 C39 109.470 3.000
3PH C38 C39 H391 109.470 3.000
3PH C38 C39 H392 109.470 3.000
3PH C38 C39 C3A 111.000 3.000
3PH H391 C39 H392 107.900 3.000
3PH H391 C39 C3A 109.470 3.000
3PH H392 C39 C3A 109.470 3.000
3PH C39 C3A H3A1 109.470 3.000
3PH C39 C3A H3A2 109.470 3.000
3PH C39 C3A C3B 111.000 3.000
3PH H3A1 C3A H3A2 107.900 3.000
3PH H3A1 C3A C3B 109.470 3.000
3PH H3A2 C3A C3B 109.470 3.000
3PH C3A C3B H3B1 109.470 3.000
3PH C3A C3B H3B2 109.470 3.000
3PH C3A C3B C3C 111.000 3.000
3PH H3B1 C3B H3B2 107.900 3.000
3PH H3B1 C3B C3C 109.470 3.000
3PH H3B2 C3B C3C 109.470 3.000
3PH C3B C3C H3C1 109.470 3.000
3PH C3B C3C H3C2 109.470 3.000
3PH C3B C3C C3D 111.000 3.000
3PH H3C1 C3C H3C2 107.900 3.000
3PH H3C1 C3C C3D 109.470 3.000
3PH H3C2 C3C C3D 109.470 3.000
3PH C3C C3D H3D1 109.470 3.000
3PH C3C C3D H3D2 109.470 3.000
3PH C3C C3D C3E 111.000 3.000
3PH H3D1 C3D H3D2 107.900 3.000
3PH H3D1 C3D C3E 109.470 3.000
3PH H3D2 C3D C3E 109.470 3.000
3PH C3D C3E H3E1 109.470 3.000
3PH C3D C3E H3E2 109.470 3.000
3PH C3D C3E C3F 111.000 3.000
3PH H3E1 C3E H3E2 107.900 3.000
3PH H3E1 C3E C3F 109.470 3.000
3PH H3E2 C3E C3F 109.470 3.000
3PH C3E C3F H3F1 109.470 3.000
3PH C3E C3F H3F2 109.470 3.000
3PH C3E C3F C3G 111.000 3.000
3PH H3F1 C3F H3F2 107.900 3.000
3PH H3F1 C3F C3G 109.470 3.000
3PH H3F2 C3F C3G 109.470 3.000
3PH C3F C3G H3G1 109.470 3.000
3PH C3F C3G H3G2 109.470 3.000
3PH C3F C3G C3H 111.000 3.000
3PH H3G1 C3G H3G2 107.900 3.000
3PH H3G1 C3G C3H 109.470 3.000
3PH H3G2 C3G C3H 109.470 3.000
3PH C3G C3H H3H1 109.470 3.000
3PH C3G C3H H3H2 109.470 3.000
3PH C3G C3H C3I 111.000 3.000
3PH H3H1 C3H H3H2 107.900 3.000
3PH H3H1 C3H C3I 109.470 3.000
3PH H3H2 C3H C3I 109.470 3.000
3PH C3H C3I H3I3 109.470 3.000
3PH C3H C3I H3I2 109.470 3.000
3PH C3H C3I H3I1 109.470 3.000
3PH H3I3 C3I H3I2 109.470 3.000
3PH H3I3 C3I H3I1 109.470 3.000
3PH H3I2 C3I H3I1 109.470 3.000
3PH C31 O31 C3 120.000 3.000
3PH O31 C3 H31 109.470 3.000
3PH O31 C3 H32 109.470 3.000
3PH O31 C3 C2 109.470 3.000
3PH H31 C3 H32 107.900 3.000
3PH H31 C3 C2 109.470 3.000
3PH H32 C3 C2 109.470 3.000
3PH C3 C2 H2 108.340 3.000
3PH C3 C2 C1 109.470 3.000
3PH C3 C2 O21 109.470 3.000
3PH H2 C2 C1 108.340 3.000
3PH H2 C2 O21 109.470 3.000
3PH C1 C2 O21 109.470 3.000
3PH C2 C1 H11 109.470 3.000
3PH C2 C1 H12 109.470 3.000
3PH C2 C1 O11 109.470 3.000
3PH H11 C1 H12 107.900 3.000
3PH H11 C1 O11 109.470 3.000
3PH H12 C1 O11 109.470 3.000
3PH C1 O11 P 120.500 3.000
3PH O11 P O12 108.200 3.000
3PH O11 P O14 108.200 3.000
3PH O11 P O13 108.200 3.000
3PH O12 P O14 119.900 3.000
3PH O12 P O13 119.900 3.000
3PH O14 P O13 119.900 3.000
3PH C2 O21 C21 111.800 3.000
3PH O21 C21 O22 119.000 3.000
3PH O21 C21 C22 120.000 3.000
3PH O22 C21 C22 120.500 3.000
3PH C21 C22 H221 109.470 3.000
3PH C21 C22 H222 109.470 3.000
3PH C21 C22 C23 109.470 3.000
3PH H221 C22 H222 107.900 3.000
3PH H221 C22 C23 109.470 3.000
3PH H222 C22 C23 109.470 3.000
3PH C22 C23 H231 109.470 3.000
3PH C22 C23 H232 109.470 3.000
3PH C22 C23 C24 111.000 3.000
3PH H231 C23 H232 107.900 3.000
3PH H231 C23 C24 109.470 3.000
3PH H232 C23 C24 109.470 3.000
3PH C23 C24 H241 109.470 3.000
3PH C23 C24 H242 109.470 3.000
3PH C23 C24 C25 111.000 3.000
3PH H241 C24 H242 107.900 3.000
3PH H241 C24 C25 109.470 3.000
3PH H242 C24 C25 109.470 3.000
3PH C24 C25 H251 109.470 3.000
3PH C24 C25 H252 109.470 3.000
3PH C24 C25 C26 111.000 3.000
3PH H251 C25 H252 107.900 3.000
3PH H251 C25 C26 109.470 3.000
3PH H252 C25 C26 109.470 3.000
3PH C25 C26 H261 109.470 3.000
3PH C25 C26 H262 109.470 3.000
3PH C25 C26 C27 111.000 3.000
3PH H261 C26 H262 107.900 3.000
3PH H261 C26 C27 109.470 3.000
3PH H262 C26 C27 109.470 3.000
3PH C26 C27 H271 109.470 3.000
3PH C26 C27 H272 109.470 3.000
3PH C26 C27 C28 111.000 3.000
3PH H271 C27 H272 107.900 3.000
3PH H271 C27 C28 109.470 3.000
3PH H272 C27 C28 109.470 3.000
3PH C27 C28 H281 109.470 3.000
3PH C27 C28 H282 109.470 3.000
3PH C27 C28 C29 111.000 3.000
3PH H281 C28 H282 107.900 3.000
3PH H281 C28 C29 109.470 3.000
3PH H282 C28 C29 109.470 3.000
3PH C28 C29 H291 109.470 3.000
3PH C28 C29 H292 109.470 3.000
3PH C28 C29 C2A 111.000 3.000
3PH H291 C29 H292 107.900 3.000
3PH H291 C29 C2A 109.470 3.000
3PH H292 C29 C2A 109.470 3.000
3PH C29 C2A H2A1 109.470 3.000
3PH C29 C2A H2A2 109.470 3.000
3PH C29 C2A C2B 111.000 3.000
3PH H2A1 C2A H2A2 107.900 3.000
3PH H2A1 C2A C2B 109.470 3.000
3PH H2A2 C2A C2B 109.470 3.000
3PH C2A C2B H2B1 109.470 3.000
3PH C2A C2B H2B2 109.470 3.000
3PH C2A C2B C2C 111.000 3.000
3PH H2B1 C2B H2B2 107.900 3.000
3PH H2B1 C2B C2C 109.470 3.000
3PH H2B2 C2B C2C 109.470 3.000
3PH C2B C2C H2C1 109.470 3.000
3PH C2B C2C H2C2 109.470 3.000
3PH C2B C2C C2D 111.000 3.000
3PH H2C1 C2C H2C2 107.900 3.000
3PH H2C1 C2C C2D 109.470 3.000
3PH H2C2 C2C C2D 109.470 3.000
3PH C2C C2D H2D1 109.470 3.000
3PH C2C C2D H2D2 109.470 3.000
3PH C2C C2D C2E 111.000 3.000
3PH H2D1 C2D H2D2 107.900 3.000
3PH H2D1 C2D C2E 109.470 3.000
3PH H2D2 C2D C2E 109.470 3.000
3PH C2D C2E H2E1 109.470 3.000
3PH C2D C2E H2E2 109.470 3.000
3PH C2D C2E C2F 111.000 3.000
3PH H2E1 C2E H2E2 107.900 3.000
3PH H2E1 C2E C2F 109.470 3.000
3PH H2E2 C2E C2F 109.470 3.000
3PH C2E C2F H2F1 109.470 3.000
3PH C2E C2F H2F2 109.470 3.000
3PH C2E C2F C2G 111.000 3.000
3PH H2F1 C2F H2F2 107.900 3.000
3PH H2F1 C2F C2G 109.470 3.000
3PH H2F2 C2F C2G 109.470 3.000
3PH C2F C2G H2G1 109.470 3.000
3PH C2F C2G H2G2 109.470 3.000
3PH C2F C2G C2H 111.000 3.000
3PH H2G1 C2G H2G2 107.900 3.000
3PH H2G1 C2G C2H 109.470 3.000
3PH H2G2 C2G C2H 109.470 3.000
3PH C2G C2H H2H1 109.470 3.000
3PH C2G C2H H2H2 109.470 3.000
3PH C2G C2H C2I 111.000 3.000
3PH H2H1 C2H H2H2 107.900 3.000
3PH H2H1 C2H C2I 109.470 3.000
3PH H2H2 C2H C2I 109.470 3.000
3PH C2H C2I H2I3 109.470 3.000
3PH C2H C2I H2I2 109.470 3.000
3PH C2H C2I H2I1 109.470 3.000
3PH H2I3 C2I H2I2 109.470 3.000
3PH H2I3 C2I H2I1 109.470 3.000
3PH 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
3PH var_1 O32 C31 C32 C33 0.039 20.000 3
3PH var_2 C31 C32 C33 C34 179.988 20.000 3
3PH var_3 C32 C33 C34 C35 180.000 20.000 3
3PH var_4 C33 C34 C35 C36 179.986 20.000 3
3PH var_5 C34 C35 C36 C37 179.986 20.000 3
3PH var_6 C35 C36 C37 C38 180.000 20.000 3
3PH var_7 C36 C37 C38 C39 -179.965 20.000 3
3PH var_8 C37 C38 C39 C3A -179.965 20.000 3
3PH var_9 C38 C39 C3A C3B 180.000 20.000 3
3PH var_10 C39 C3A C3B C3C 179.979 20.000 3
3PH var_11 C3A C3B C3C C3D 179.979 20.000 3
3PH var_12 C3B C3C C3D C3E 180.000 20.000 3
3PH var_13 C3C C3D C3E C3F 180.000 20.000 3
3PH var_14 C3D C3E C3F C3G 179.986 20.000 3
3PH var_15 C3E C3F C3G C3H 179.986 20.000 3
3PH var_16 C3F C3G C3H C3I 180.000 20.000 3
3PH var_17 C3G C3H C3I H3I1 -60.001 20.000 3
3PH var_18 O32 C31 O31 C3 -0.042 20.000 1
3PH var_19 C31 O31 C3 C2 -179.976 20.000 1
3PH var_20 O31 C3 C2 O21 -66.695 20.000 3
3PH var_21 C3 C2 C1 O11 -54.991 20.000 3
3PH var_22 C2 C1 O11 P 180.000 20.000 1
3PH var_23 C1 O11 P O13 -175.003 20.000 1
3PH var_24 C3 C2 O21 C21 -149.414 20.000 1
3PH var_25 C2 O21 C21 C22 179.984 20.000 1
3PH var_26 O21 C21 C22 C23 -179.967 20.000 3
3PH var_27 C21 C22 C23 C24 -179.991 20.000 3
3PH var_28 C22 C23 C24 C25 179.961 20.000 3
3PH var_29 C23 C24 C25 C26 179.991 20.000 3
3PH var_30 C24 C25 C26 C27 -179.961 20.000 3
3PH var_31 C25 C26 C27 C28 -179.991 20.000 3
3PH var_32 C26 C27 C28 C29 179.962 20.000 3
3PH var_33 C27 C28 C29 C2A 179.992 20.000 3
3PH var_34 C28 C29 C2A C2B -179.962 20.000 3
3PH var_35 C29 C2A C2B C2C -179.992 20.000 3
3PH var_36 C2A C2B C2C C2D 179.962 20.000 3
3PH var_37 C2B C2C C2D C2E 179.992 20.000 3
3PH var_38 C2C C2D C2E C2F -179.962 20.000 3
3PH var_39 C2D C2E C2F C2G 180.000 20.000 3
3PH var_40 C2E C2F C2G C2H 179.953 20.000 3
3PH var_41 C2F C2G C2H C2I -180.000 20.000 3
3PH var_42 C2G C2H C2I H2I1 -59.954 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
3PH chir_01 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
3PH plan-1 C21 0.020
3PH plan-1 O21 0.020
3PH plan-1 O22 0.020
3PH plan-1 C22 0.020
3PH plan-2 C31 0.020
3PH plan-2 O31 0.020
3PH plan-2 O32 0.020
3PH plan-2 C32 0.020
# ------------------------------------------------------
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