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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
PGM PGM '1-MYRISTOYL-2-HYDROXY-SN-GLYCERO-3-[' non-polymer 76 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PGM
#
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
PGM OQ1 O O -0.500 0.000 0.000 0.000
PGM CA C C 0.000 -1.212 -0.302 0.071
PGM OQ2 O O2 -0.500 -2.065 0.395 -0.522
PGM C9 C CH2 0.000 -1.711 1.604 -1.336
PGM HC91 H H 0.000 -1.030 1.288 -2.129
PGM HC92 H H 0.000 -1.200 2.312 -0.680
PGM C8 C CH1 0.000 -2.939 2.275 -1.953
PGM HC8 H H 0.000 -3.664 2.512 -1.162
PGM O8 O OH1 0.000 -3.541 1.388 -2.899
PGM HO8 H H 0.000 -2.903 1.180 -3.595
PGM C7 C CH2 0.000 -2.516 3.564 -2.660
PGM HC71 H H 0.000 -1.865 3.320 -3.502
PGM HC72 H H 0.000 -1.977 4.203 -1.958
PGM O6 O O2 0.000 -3.676 4.250 -3.137
PGM P5 P P 0.000 -3.158 5.589 -3.866
PGM O5A O OP -0.500 -2.521 6.480 -2.867
PGM O5B O OP -0.500 -2.170 5.232 -4.911
PGM O4 O O2 0.000 -4.407 6.348 -4.543
PGM C3 C CH2 0.000 -3.871 7.456 -5.268
PGM HC31 H H 0.000 -3.178 7.091 -6.029
PGM HC32 H H 0.000 -3.340 8.118 -4.581
PGM C2 C CH1 0.000 -5.012 8.224 -5.941
PGM HC2 H H 0.000 -5.600 7.535 -6.563
PGM O2 O OH1 0.000 -5.853 8.798 -4.939
PGM HO2 H H 0.000 -5.335 9.404 -4.392
PGM C1 C CH2 0.000 -4.431 9.334 -6.818
PGM HC11 H H 0.000 -3.718 8.904 -7.525
PGM HC12 H H 0.000 -3.921 10.066 -6.188
PGM O1 O OH1 0.000 -5.487 9.976 -7.536
PGM HO1 H H 0.000 -5.120 10.678 -8.090
PGM CB C CH2 0.000 -1.644 -1.504 0.870
PGM HCB1 H H 0.000 -2.156 -2.212 0.214
PGM HCB2 H H 0.000 -2.325 -1.188 1.663
PGM CC C CH2 0.000 -0.416 -2.174 1.487
PGM HCC1 H H 0.000 0.095 -1.465 2.142
PGM HCC2 H H 0.000 0.264 -2.489 0.693
PGM CD C CH2 0.000 -0.854 -3.395 2.299
PGM HCD1 H H 0.000 -1.366 -4.103 1.643
PGM HCD2 H H 0.000 -1.535 -3.078 3.092
PGM CE C CH2 0.000 0.374 -4.065 2.916
PGM HCE1 H H 0.000 0.885 -3.356 3.571
PGM HCE2 H H 0.000 1.054 -4.380 2.122
PGM CF C CH2 0.000 -0.065 -5.286 3.728
PGM HCF1 H H 0.000 -0.577 -5.994 3.072
PGM HCF2 H H 0.000 -0.746 -4.969 4.521
PGM CG C CH2 0.000 1.164 -5.957 4.346
PGM HCG1 H H 0.000 1.674 -5.247 5.000
PGM HCG2 H H 0.000 1.844 -6.272 3.552
PGM CH C CH2 0.000 0.725 -7.177 5.157
PGM HCH1 H H 0.000 0.213 -7.884 4.501
PGM HCH2 H H 0.000 0.044 -6.860 5.950
PGM CI C CH2 0.000 1.953 -7.848 5.775
PGM HCI1 H H 0.000 2.464 -7.138 6.429
PGM HCI2 H H 0.000 2.633 -8.163 4.980
PGM CJ C CH2 0.000 1.514 -9.068 6.587
PGM HCJ1 H H 0.000 1.003 -9.776 5.931
PGM HCJ2 H H 0.000 0.834 -8.752 7.380
PGM CK C CH2 0.000 2.743 -9.738 7.204
PGM HCK1 H H 0.000 3.254 -9.029 7.859
PGM HCK2 H H 0.000 3.423 -10.053 6.410
PGM CL C CH2 0.000 2.304 -10.959 8.016
PGM HCL1 H H 0.000 1.792 -11.667 7.360
PGM HCL2 H H 0.000 1.623 -10.643 8.809
PGM CM C CH2 0.000 3.533 -11.630 8.634
PGM HCM1 H H 0.000 4.043 -10.921 9.288
PGM HCM2 H H 0.000 4.212 -11.945 7.839
PGM CN C CH2 0.000 3.094 -12.850 9.445
PGM HCN1 H H 0.000 2.582 -13.558 8.789
PGM HCN2 H H 0.000 2.413 -12.533 10.238
PGM CO C CH2 0.000 4.323 -13.521 10.063
PGM HCO1 H H 0.000 4.833 -12.812 10.717
PGM HCO2 H H 0.000 5.003 -13.836 9.268
PGM CP C CH3 0.000 3.883 -14.742 10.874
PGM HCP3 H H 0.000 3.387 -15.432 10.241
PGM HCP2 H H 0.000 4.732 -15.209 11.305
PGM HCP1 H H 0.000 3.222 -14.438 11.646
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
PGM OQ1 n/a CA START
PGM CA OQ1 CB .
PGM OQ2 CA C9 .
PGM C9 OQ2 C8 .
PGM HC91 C9 . .
PGM HC92 C9 . .
PGM C8 C9 C7 .
PGM HC8 C8 . .
PGM O8 C8 HO8 .
PGM HO8 O8 . .
PGM C7 C8 O6 .
PGM HC71 C7 . .
PGM HC72 C7 . .
PGM O6 C7 P5 .
PGM P5 O6 O4 .
PGM O5A P5 . .
PGM O5B P5 . .
PGM O4 P5 C3 .
PGM C3 O4 C2 .
PGM HC31 C3 . .
PGM HC32 C3 . .
PGM C2 C3 C1 .
PGM HC2 C2 . .
PGM O2 C2 HO2 .
PGM HO2 O2 . .
PGM C1 C2 O1 .
PGM HC11 C1 . .
PGM HC12 C1 . .
PGM O1 C1 HO1 .
PGM HO1 O1 . .
PGM CB CA CC .
PGM HCB1 CB . .
PGM HCB2 CB . .
PGM CC CB CD .
PGM HCC1 CC . .
PGM HCC2 CC . .
PGM CD CC CE .
PGM HCD1 CD . .
PGM HCD2 CD . .
PGM CE CD CF .
PGM HCE1 CE . .
PGM HCE2 CE . .
PGM CF CE CG .
PGM HCF1 CF . .
PGM HCF2 CF . .
PGM CG CF CH .
PGM HCG1 CG . .
PGM HCG2 CG . .
PGM CH CG CI .
PGM HCH1 CH . .
PGM HCH2 CH . .
PGM CI CH CJ .
PGM HCI1 CI . .
PGM HCI2 CI . .
PGM CJ CI CK .
PGM HCJ1 CJ . .
PGM HCJ2 CJ . .
PGM CK CJ CL .
PGM HCK1 CK . .
PGM HCK2 CK . .
PGM CL CK CM .
PGM HCL1 CL . .
PGM HCL2 CL . .
PGM CM CL CN .
PGM HCM1 CM . .
PGM HCM2 CM . .
PGM CN CM CO .
PGM HCN1 CN . .
PGM HCN2 CN . .
PGM CO CN CP .
PGM HCO1 CO . .
PGM HCO2 CO . .
PGM CP CO HCP1 .
PGM HCP3 CP . .
PGM HCP2 CP . .
PGM HCP1 CP . 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
PGM O1 C1 single 1.432 0.020
PGM C1 C2 single 1.524 0.020
PGM HC11 C1 single 1.092 0.020
PGM HC12 C1 single 1.092 0.020
PGM HO1 O1 single 0.967 0.020
PGM O2 C2 single 1.432 0.020
PGM C2 C3 single 1.524 0.020
PGM HC2 C2 single 1.099 0.020
PGM HO2 O2 single 0.967 0.020
PGM C3 O4 single 1.426 0.020
PGM HC31 C3 single 1.092 0.020
PGM HC32 C3 single 1.092 0.020
PGM O4 P5 single 1.610 0.020
PGM O5A P5 deloc 1.510 0.020
PGM O5B P5 deloc 1.510 0.020
PGM P5 O6 single 1.610 0.020
PGM O6 C7 single 1.426 0.020
PGM C7 C8 single 1.524 0.020
PGM HC71 C7 single 1.092 0.020
PGM HC72 C7 single 1.092 0.020
PGM O8 C8 single 1.432 0.020
PGM C8 C9 single 1.524 0.020
PGM HC8 C8 single 1.099 0.020
PGM HO8 O8 single 0.967 0.020
PGM C9 OQ2 single 1.426 0.020
PGM HC91 C9 single 1.092 0.020
PGM HC92 C9 single 1.092 0.020
PGM CA OQ1 deloc 1.220 0.020
PGM OQ2 CA deloc 1.454 0.020
PGM CB CA single 1.510 0.020
PGM CC CB single 1.524 0.020
PGM HCB1 CB single 1.092 0.020
PGM HCB2 CB single 1.092 0.020
PGM CD CC single 1.524 0.020
PGM HCC1 CC single 1.092 0.020
PGM HCC2 CC single 1.092 0.020
PGM CE CD single 1.524 0.020
PGM HCD1 CD single 1.092 0.020
PGM HCD2 CD single 1.092 0.020
PGM CF CE single 1.524 0.020
PGM HCE1 CE single 1.092 0.020
PGM HCE2 CE single 1.092 0.020
PGM CG CF single 1.524 0.020
PGM HCF1 CF single 1.092 0.020
PGM HCF2 CF single 1.092 0.020
PGM CH CG single 1.524 0.020
PGM HCG1 CG single 1.092 0.020
PGM HCG2 CG single 1.092 0.020
PGM CI CH single 1.524 0.020
PGM HCH1 CH single 1.092 0.020
PGM HCH2 CH single 1.092 0.020
PGM CJ CI single 1.524 0.020
PGM HCI1 CI single 1.092 0.020
PGM HCI2 CI single 1.092 0.020
PGM CK CJ single 1.524 0.020
PGM HCJ1 CJ single 1.092 0.020
PGM HCJ2 CJ single 1.092 0.020
PGM CL CK single 1.524 0.020
PGM HCK1 CK single 1.092 0.020
PGM HCK2 CK single 1.092 0.020
PGM CM CL single 1.524 0.020
PGM HCL1 CL single 1.092 0.020
PGM HCL2 CL single 1.092 0.020
PGM CN CM single 1.524 0.020
PGM HCM1 CM single 1.092 0.020
PGM HCM2 CM single 1.092 0.020
PGM CO CN single 1.524 0.020
PGM HCN1 CN single 1.092 0.020
PGM HCN2 CN single 1.092 0.020
PGM CP CO single 1.513 0.020
PGM HCO1 CO single 1.092 0.020
PGM HCO2 CO single 1.092 0.020
PGM HCP1 CP single 1.059 0.020
PGM HCP2 CP single 1.059 0.020
PGM HCP3 CP 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
PGM OQ1 CA OQ2 119.000 3.000
PGM OQ1 CA CB 120.500 3.000
PGM OQ2 CA CB 120.000 3.000
PGM CA OQ2 C9 120.000 3.000
PGM OQ2 C9 HC91 109.470 3.000
PGM OQ2 C9 HC92 109.470 3.000
PGM OQ2 C9 C8 109.470 3.000
PGM HC91 C9 HC92 107.900 3.000
PGM HC91 C9 C8 109.470 3.000
PGM HC92 C9 C8 109.470 3.000
PGM C9 C8 HC8 108.340 3.000
PGM C9 C8 O8 109.470 3.000
PGM C9 C8 C7 109.470 3.000
PGM HC8 C8 O8 109.470 3.000
PGM HC8 C8 C7 108.340 3.000
PGM O8 C8 C7 109.470 3.000
PGM C8 O8 HO8 109.470 3.000
PGM C8 C7 HC71 109.470 3.000
PGM C8 C7 HC72 109.470 3.000
PGM C8 C7 O6 109.470 3.000
PGM HC71 C7 HC72 107.900 3.000
PGM HC71 C7 O6 109.470 3.000
PGM HC72 C7 O6 109.470 3.000
PGM C7 O6 P5 120.500 3.000
PGM O6 P5 O5A 108.200 3.000
PGM O6 P5 O5B 108.200 3.000
PGM O6 P5 O4 102.600 3.000
PGM O5A P5 O5B 119.900 3.000
PGM O5A P5 O4 108.200 3.000
PGM O5B P5 O4 108.200 3.000
PGM P5 O4 C3 120.500 3.000
PGM O4 C3 HC31 109.470 3.000
PGM O4 C3 HC32 109.470 3.000
PGM O4 C3 C2 109.470 3.000
PGM HC31 C3 HC32 107.900 3.000
PGM HC31 C3 C2 109.470 3.000
PGM HC32 C3 C2 109.470 3.000
PGM C3 C2 HC2 108.340 3.000
PGM C3 C2 O2 109.470 3.000
PGM C3 C2 C1 109.470 3.000
PGM HC2 C2 O2 109.470 3.000
PGM HC2 C2 C1 108.340 3.000
PGM O2 C2 C1 109.470 3.000
PGM C2 O2 HO2 109.470 3.000
PGM C2 C1 HC11 109.470 3.000
PGM C2 C1 HC12 109.470 3.000
PGM C2 C1 O1 109.470 3.000
PGM HC11 C1 HC12 107.900 3.000
PGM HC11 C1 O1 109.470 3.000
PGM HC12 C1 O1 109.470 3.000
PGM C1 O1 HO1 109.470 3.000
PGM CA CB HCB1 109.470 3.000
PGM CA CB HCB2 109.470 3.000
PGM CA CB CC 109.470 3.000
PGM HCB1 CB HCB2 107.900 3.000
PGM HCB1 CB CC 109.470 3.000
PGM HCB2 CB CC 109.470 3.000
PGM CB CC HCC1 109.470 3.000
PGM CB CC HCC2 109.470 3.000
PGM CB CC CD 111.000 3.000
PGM HCC1 CC HCC2 107.900 3.000
PGM HCC1 CC CD 109.470 3.000
PGM HCC2 CC CD 109.470 3.000
PGM CC CD HCD1 109.470 3.000
PGM CC CD HCD2 109.470 3.000
PGM CC CD CE 111.000 3.000
PGM HCD1 CD HCD2 107.900 3.000
PGM HCD1 CD CE 109.470 3.000
PGM HCD2 CD CE 109.470 3.000
PGM CD CE HCE1 109.470 3.000
PGM CD CE HCE2 109.470 3.000
PGM CD CE CF 111.000 3.000
PGM HCE1 CE HCE2 107.900 3.000
PGM HCE1 CE CF 109.470 3.000
PGM HCE2 CE CF 109.470 3.000
PGM CE CF HCF1 109.470 3.000
PGM CE CF HCF2 109.470 3.000
PGM CE CF CG 111.000 3.000
PGM HCF1 CF HCF2 107.900 3.000
PGM HCF1 CF CG 109.470 3.000
PGM HCF2 CF CG 109.470 3.000
PGM CF CG HCG1 109.470 3.000
PGM CF CG HCG2 109.470 3.000
PGM CF CG CH 111.000 3.000
PGM HCG1 CG HCG2 107.900 3.000
PGM HCG1 CG CH 109.470 3.000
PGM HCG2 CG CH 109.470 3.000
PGM CG CH HCH1 109.470 3.000
PGM CG CH HCH2 109.470 3.000
PGM CG CH CI 111.000 3.000
PGM HCH1 CH HCH2 107.900 3.000
PGM HCH1 CH CI 109.470 3.000
PGM HCH2 CH CI 109.470 3.000
PGM CH CI HCI1 109.470 3.000
PGM CH CI HCI2 109.470 3.000
PGM CH CI CJ 111.000 3.000
PGM HCI1 CI HCI2 107.900 3.000
PGM HCI1 CI CJ 109.470 3.000
PGM HCI2 CI CJ 109.470 3.000
PGM CI CJ HCJ1 109.470 3.000
PGM CI CJ HCJ2 109.470 3.000
PGM CI CJ CK 111.000 3.000
PGM HCJ1 CJ HCJ2 107.900 3.000
PGM HCJ1 CJ CK 109.470 3.000
PGM HCJ2 CJ CK 109.470 3.000
PGM CJ CK HCK1 109.470 3.000
PGM CJ CK HCK2 109.470 3.000
PGM CJ CK CL 111.000 3.000
PGM HCK1 CK HCK2 107.900 3.000
PGM HCK1 CK CL 109.470 3.000
PGM HCK2 CK CL 109.470 3.000
PGM CK CL HCL1 109.470 3.000
PGM CK CL HCL2 109.470 3.000
PGM CK CL CM 111.000 3.000
PGM HCL1 CL HCL2 107.900 3.000
PGM HCL1 CL CM 109.470 3.000
PGM HCL2 CL CM 109.470 3.000
PGM CL CM HCM1 109.470 3.000
PGM CL CM HCM2 109.470 3.000
PGM CL CM CN 111.000 3.000
PGM HCM1 CM HCM2 107.900 3.000
PGM HCM1 CM CN 109.470 3.000
PGM HCM2 CM CN 109.470 3.000
PGM CM CN HCN1 109.470 3.000
PGM CM CN HCN2 109.470 3.000
PGM CM CN CO 111.000 3.000
PGM HCN1 CN HCN2 107.900 3.000
PGM HCN1 CN CO 109.470 3.000
PGM HCN2 CN CO 109.470 3.000
PGM CN CO HCO1 109.470 3.000
PGM CN CO HCO2 109.470 3.000
PGM CN CO CP 111.000 3.000
PGM HCO1 CO HCO2 107.900 3.000
PGM HCO1 CO CP 109.470 3.000
PGM HCO2 CO CP 109.470 3.000
PGM CO CP HCP3 109.470 3.000
PGM CO CP HCP2 109.470 3.000
PGM CO CP HCP1 109.470 3.000
PGM HCP3 CP HCP2 109.470 3.000
PGM HCP3 CP HCP1 109.470 3.000
PGM HCP2 CP HCP1 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
PGM var_1 OQ1 CA OQ2 C9 0.017 20.000 1
PGM var_2 CA OQ2 C9 C8 -179.975 20.000 1
PGM var_3 OQ2 C9 C8 C7 174.981 20.000 3
PGM var_4 C9 C8 O8 HO8 -60.012 20.000 1
PGM var_5 C9 C8 C7 O6 -175.014 20.000 3
PGM var_6 C8 C7 O6 P5 -179.982 20.000 1
PGM var_7 C7 O6 P5 O4 175.016 20.000 1
PGM var_8 O6 P5 O4 C3 -175.017 20.000 1
PGM var_9 P5 O4 C3 C2 179.961 20.000 1
PGM var_10 O4 C3 C2 C1 -174.998 20.000 3
PGM var_11 C3 C2 O2 HO2 60.023 20.000 1
PGM var_12 C3 C2 C1 O1 175.018 20.000 3
PGM var_13 C2 C1 O1 HO1 179.994 20.000 1
PGM var_14 OQ1 CA CB CC -0.035 20.000 3
PGM var_15 CA CB CC CD 179.988 20.000 3
PGM var_16 CB CC CD CE 180.000 20.000 3
PGM var_17 CC CD CE CF -179.995 20.000 3
PGM var_18 CD CE CF CG 179.999 20.000 3
PGM var_19 CE CF CG CH 179.995 20.000 3
PGM var_20 CF CG CH CI 179.995 20.000 3
PGM var_21 CG CH CI CJ -179.999 20.000 3
PGM var_22 CH CI CJ CK -179.995 20.000 3
PGM var_23 CI CJ CK CL -179.995 20.000 3
PGM var_24 CJ CK CL CM 179.999 20.000 3
PGM var_25 CK CL CM CN 179.995 20.000 3
PGM var_26 CL CM CN CO 180.000 20.000 3
PGM var_27 CM CN CO CP -179.995 20.000 3
PGM var_28 CN CO CP HCP1 -59.974 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
PGM chir_01 C2 C1 O2 C3 positiv
PGM chir_02 C8 C7 O8 C9 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
PGM plan-1 CA 0.020
PGM plan-1 OQ1 0.000
PGM plan-1 OQ2 0.000
PGM plan-1 CB 0.000
# ------------------------------------------------------
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