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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
LPC LPC '[1-MYRISTOYL-GLYCEROL-3-YL]PHOSPHONY' non-polymer 77 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LPC
#
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
LPC OQ1 O O -0.500 0.000 0.000 0.000
LPC CA C C 0.000 -0.896 0.807 0.331
LPC OQ2 O O2 -0.500 -2.100 0.503 0.177
LPC C9 C CH2 0.000 -2.544 -0.808 -0.399
LPC H91 H H 0.000 -2.149 -1.605 0.235
LPC H92 H H 0.000 -2.118 -0.897 -1.401
LPC C8 C CH1 0.000 -4.068 -0.926 -0.479
LPC H8 H H 0.000 -4.502 -0.747 0.514
LPC O8 O OH1 0.000 -4.572 0.042 -1.402
LPC HO8 H H 0.000 -4.189 -0.116 -2.275
LPC C7 C CH2 0.000 -4.446 -2.330 -0.957
LPC H71 H H 0.000 -3.984 -3.073 -0.303
LPC H72 H H 0.000 -4.089 -2.475 -1.978
LPC O6 O O2 0.000 -5.867 -2.479 -0.921
LPC P5 P P 0.000 -6.192 -3.970 -1.432
LPC O5A O OP -0.500 -5.788 -4.104 -2.853
LPC O5B O OP -0.500 -5.440 -4.949 -0.611
LPC O4 O O2 0.000 -7.770 -4.253 -1.294
LPC C3 C CH2 0.000 -7.978 -5.622 -1.648
LPC H31 H H 0.000 -7.407 -6.263 -0.972
LPC H32 H H 0.000 -7.641 -5.787 -2.674
LPC C2 C CH2 0.000 -9.466 -5.958 -1.537
LPC H21 H H 0.000 -9.827 -5.684 -0.544
LPC H22 H H 0.000 -9.610 -7.029 -1.694
LPC N1 N NT 1.000 -10.215 -5.209 -2.555
LPC C0C C CH3 0.000 -10.130 -3.771 -2.265
LPC H0C3 H H 0.000 -10.817 -3.247 -2.876
LPC H0C2 H H 0.000 -10.365 -3.602 -1.246
LPC H0C1 H H 0.000 -9.148 -3.428 -2.462
LPC C0B C CH3 0.000 -11.622 -5.629 -2.537
LPC H0B3 H H 0.000 -12.161 -5.087 -3.271
LPC H0B2 H H 0.000 -11.683 -6.665 -2.747
LPC H0B1 H H 0.000 -12.035 -5.437 -1.582
LPC C0A C CH3 0.000 -9.641 -5.475 -3.881
LPC H0A3 H H 0.000 -10.181 -4.934 -4.615
LPC H0A2 H H 0.000 -8.626 -5.170 -3.895
LPC H0A1 H H 0.000 -9.701 -6.511 -4.091
LPC CB C CH2 0.000 -0.527 2.146 0.917
LPC HB1 H H 0.000 -0.954 2.235 1.918
LPC HB2 H H 0.000 -0.921 2.942 0.282
LPC CC C CH2 0.000 0.996 2.264 0.998
LPC HC1 H H 0.000 1.422 2.173 -0.004
LPC HC2 H H 0.000 1.389 1.466 1.632
LPC CD C CH2 0.000 1.371 3.623 1.592
LPC HD1 H H 0.000 0.945 3.712 2.594
LPC HD2 H H 0.000 0.976 4.419 0.958
LPC CE C CH2 0.000 2.895 3.741 1.673
LPC HE1 H H 0.000 3.320 3.651 0.671
LPC HE2 H H 0.000 3.289 2.944 2.306
LPC CF C CH2 0.000 3.271 5.100 2.267
LPC HF1 H H 0.000 2.844 5.189 3.268
LPC HF2 H H 0.000 2.876 5.896 1.632
LPC CG C CH2 0.000 4.794 5.218 2.348
LPC HG1 H H 0.000 5.219 5.127 1.347
LPC HG2 H H 0.000 5.187 4.421 2.983
LPC CH C CH2 0.000 5.169 6.577 2.943
LPC HH1 H H 0.000 4.743 6.666 3.944
LPC HH2 H H 0.000 4.774 7.373 2.308
LPC CI C CH2 0.000 6.692 6.695 3.023
LPC HI1 H H 0.000 7.117 6.605 2.021
LPC HI2 H H 0.000 7.086 5.897 3.657
LPC CJ C CH2 0.000 7.068 8.053 3.617
LPC HJ1 H H 0.000 6.641 8.142 4.618
LPC HJ2 H H 0.000 6.673 8.849 2.982
LPC CK C CH2 0.000 8.592 8.172 3.699
LPC HK1 H H 0.000 9.017 8.081 2.697
LPC HK2 H H 0.000 8.985 7.375 4.333
LPC CL C CH2 0.000 8.967 9.531 4.293
LPC HL1 H H 0.000 8.540 9.620 5.294
LPC HL2 H H 0.000 8.571 10.327 3.659
LPC CM C CH2 0.000 10.490 9.649 4.373
LPC HM1 H H 0.000 10.915 9.559 3.371
LPC HM2 H H 0.000 10.883 8.852 5.007
LPC CN C CH3 0.000 10.865 11.008 4.968
LPC HN3 H H 0.000 10.453 11.098 5.941
LPC HN2 H H 0.000 11.920 11.094 5.025
LPC HN1 H H 0.000 10.484 11.784 4.353
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
LPC OQ1 n/a CA START
LPC CA OQ1 CB .
LPC OQ2 CA C9 .
LPC C9 OQ2 C8 .
LPC H91 C9 . .
LPC H92 C9 . .
LPC C8 C9 C7 .
LPC H8 C8 . .
LPC O8 C8 HO8 .
LPC HO8 O8 . .
LPC C7 C8 O6 .
LPC H71 C7 . .
LPC H72 C7 . .
LPC O6 C7 P5 .
LPC P5 O6 O4 .
LPC O5A P5 . .
LPC O5B P5 . .
LPC O4 P5 C3 .
LPC C3 O4 C2 .
LPC H31 C3 . .
LPC H32 C3 . .
LPC C2 C3 N1 .
LPC H21 C2 . .
LPC H22 C2 . .
LPC N1 C2 C0A .
LPC C0C N1 H0C1 .
LPC H0C3 C0C . .
LPC H0C2 C0C . .
LPC H0C1 C0C . .
LPC C0B N1 H0B1 .
LPC H0B3 C0B . .
LPC H0B2 C0B . .
LPC H0B1 C0B . .
LPC C0A N1 H0A1 .
LPC H0A3 C0A . .
LPC H0A2 C0A . .
LPC H0A1 C0A . .
LPC CB CA CC .
LPC HB1 CB . .
LPC HB2 CB . .
LPC CC CB CD .
LPC HC1 CC . .
LPC HC2 CC . .
LPC CD CC CE .
LPC HD1 CD . .
LPC HD2 CD . .
LPC CE CD CF .
LPC HE1 CE . .
LPC HE2 CE . .
LPC CF CE CG .
LPC HF1 CF . .
LPC HF2 CF . .
LPC CG CF CH .
LPC HG1 CG . .
LPC HG2 CG . .
LPC CH CG CI .
LPC HH1 CH . .
LPC HH2 CH . .
LPC CI CH CJ .
LPC HI1 CI . .
LPC HI2 CI . .
LPC CJ CI CK .
LPC HJ1 CJ . .
LPC HJ2 CJ . .
LPC CK CJ CL .
LPC HK1 CK . .
LPC HK2 CK . .
LPC CL CK CM .
LPC HL1 CL . .
LPC HL2 CL . .
LPC CM CL CN .
LPC HM1 CM . .
LPC HM2 CM . .
LPC CN CM HN1 .
LPC HN3 CN . .
LPC HN2 CN . .
LPC HN1 CN . 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
LPC C0A N1 single 1.469 0.020
LPC H0A1 C0A single 1.059 0.020
LPC H0A2 C0A single 1.059 0.020
LPC H0A3 C0A single 1.059 0.020
LPC C0B N1 single 1.469 0.020
LPC H0B1 C0B single 1.059 0.020
LPC H0B2 C0B single 1.059 0.020
LPC H0B3 C0B single 1.059 0.020
LPC C0C N1 single 1.469 0.020
LPC H0C1 C0C single 1.059 0.020
LPC H0C2 C0C single 1.059 0.020
LPC H0C3 C0C single 1.059 0.020
LPC N1 C2 single 1.469 0.020
LPC C2 C3 single 1.524 0.020
LPC H21 C2 single 1.092 0.020
LPC H22 C2 single 1.092 0.020
LPC C3 O4 single 1.426 0.020
LPC H31 C3 single 1.092 0.020
LPC H32 C3 single 1.092 0.020
LPC O4 P5 single 1.610 0.020
LPC O5A P5 deloc 1.510 0.020
LPC O5B P5 deloc 1.510 0.020
LPC P5 O6 single 1.610 0.020
LPC O6 C7 single 1.426 0.020
LPC C7 C8 single 1.524 0.020
LPC H71 C7 single 1.092 0.020
LPC H72 C7 single 1.092 0.020
LPC O8 C8 single 1.432 0.020
LPC C8 C9 single 1.524 0.020
LPC H8 C8 single 1.099 0.020
LPC HO8 O8 single 0.967 0.020
LPC C9 OQ2 single 1.426 0.020
LPC H91 C9 single 1.092 0.020
LPC H92 C9 single 1.092 0.020
LPC CA OQ1 deloc 1.220 0.020
LPC OQ2 CA deloc 1.454 0.020
LPC CB CA single 1.510 0.020
LPC CC CB single 1.524 0.020
LPC HB1 CB single 1.092 0.020
LPC HB2 CB single 1.092 0.020
LPC CD CC single 1.524 0.020
LPC HC1 CC single 1.092 0.020
LPC HC2 CC single 1.092 0.020
LPC CE CD single 1.524 0.020
LPC HD1 CD single 1.092 0.020
LPC HD2 CD single 1.092 0.020
LPC CF CE single 1.524 0.020
LPC HE1 CE single 1.092 0.020
LPC HE2 CE single 1.092 0.020
LPC CG CF single 1.524 0.020
LPC HF1 CF single 1.092 0.020
LPC HF2 CF single 1.092 0.020
LPC CH CG single 1.524 0.020
LPC HG1 CG single 1.092 0.020
LPC HG2 CG single 1.092 0.020
LPC CI CH single 1.524 0.020
LPC HH1 CH single 1.092 0.020
LPC HH2 CH single 1.092 0.020
LPC CJ CI single 1.524 0.020
LPC HI1 CI single 1.092 0.020
LPC HI2 CI single 1.092 0.020
LPC CK CJ single 1.524 0.020
LPC HJ1 CJ single 1.092 0.020
LPC HJ2 CJ single 1.092 0.020
LPC CL CK single 1.524 0.020
LPC HK1 CK single 1.092 0.020
LPC HK2 CK single 1.092 0.020
LPC CM CL single 1.524 0.020
LPC HL1 CL single 1.092 0.020
LPC HL2 CL single 1.092 0.020
LPC CN CM single 1.513 0.020
LPC HM1 CM single 1.092 0.020
LPC HM2 CM single 1.092 0.020
LPC HN1 CN single 1.059 0.020
LPC HN2 CN single 1.059 0.020
LPC HN3 CN 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
LPC OQ1 CA OQ2 119.000 3.000
LPC OQ1 CA CB 120.500 3.000
LPC OQ2 CA CB 120.000 3.000
LPC CA OQ2 C9 120.000 3.000
LPC OQ2 C9 H91 109.470 3.000
LPC OQ2 C9 H92 109.470 3.000
LPC OQ2 C9 C8 109.470 3.000
LPC H91 C9 H92 107.900 3.000
LPC H91 C9 C8 109.470 3.000
LPC H92 C9 C8 109.470 3.000
LPC C9 C8 H8 108.340 3.000
LPC C9 C8 O8 109.470 3.000
LPC C9 C8 C7 109.470 3.000
LPC H8 C8 O8 109.470 3.000
LPC H8 C8 C7 108.340 3.000
LPC O8 C8 C7 109.470 3.000
LPC C8 O8 HO8 109.470 3.000
LPC C8 C7 H71 109.470 3.000
LPC C8 C7 H72 109.470 3.000
LPC C8 C7 O6 109.470 3.000
LPC H71 C7 H72 107.900 3.000
LPC H71 C7 O6 109.470 3.000
LPC H72 C7 O6 109.470 3.000
LPC C7 O6 P5 120.500 3.000
LPC O6 P5 O5A 108.200 3.000
LPC O6 P5 O5B 108.200 3.000
LPC O6 P5 O4 102.600 3.000
LPC O5A P5 O5B 119.900 3.000
LPC O5A P5 O4 108.200 3.000
LPC O5B P5 O4 108.200 3.000
LPC P5 O4 C3 120.500 3.000
LPC O4 C3 H31 109.470 3.000
LPC O4 C3 H32 109.470 3.000
LPC O4 C3 C2 109.470 3.000
LPC H31 C3 H32 107.900 3.000
LPC H31 C3 C2 109.470 3.000
LPC H32 C3 C2 109.470 3.000
LPC C3 C2 H21 109.470 3.000
LPC C3 C2 H22 109.470 3.000
LPC C3 C2 N1 109.470 3.000
LPC H21 C2 H22 107.900 3.000
LPC H21 C2 N1 109.470 3.000
LPC H22 C2 N1 109.470 3.000
LPC C2 N1 C0C 109.470 3.000
LPC C2 N1 C0B 109.470 3.000
LPC C2 N1 C0A 109.470 3.000
LPC C0C N1 C0B 109.470 3.000
LPC C0C N1 C0A 109.470 3.000
LPC C0B N1 C0A 109.470 3.000
LPC N1 C0C H0C3 109.470 3.000
LPC N1 C0C H0C2 109.470 3.000
LPC N1 C0C H0C1 109.470 3.000
LPC H0C3 C0C H0C2 109.470 3.000
LPC H0C3 C0C H0C1 109.470 3.000
LPC H0C2 C0C H0C1 109.470 3.000
LPC N1 C0B H0B3 109.470 3.000
LPC N1 C0B H0B2 109.470 3.000
LPC N1 C0B H0B1 109.470 3.000
LPC H0B3 C0B H0B2 109.470 3.000
LPC H0B3 C0B H0B1 109.470 3.000
LPC H0B2 C0B H0B1 109.470 3.000
LPC N1 C0A H0A3 109.470 3.000
LPC N1 C0A H0A2 109.470 3.000
LPC N1 C0A H0A1 109.470 3.000
LPC H0A3 C0A H0A2 109.470 3.000
LPC H0A3 C0A H0A1 109.470 3.000
LPC H0A2 C0A H0A1 109.470 3.000
LPC CA CB HB1 109.470 3.000
LPC CA CB HB2 109.470 3.000
LPC CA CB CC 109.470 3.000
LPC HB1 CB HB2 107.900 3.000
LPC HB1 CB CC 109.470 3.000
LPC HB2 CB CC 109.470 3.000
LPC CB CC HC1 109.470 3.000
LPC CB CC HC2 109.470 3.000
LPC CB CC CD 111.000 3.000
LPC HC1 CC HC2 107.900 3.000
LPC HC1 CC CD 109.470 3.000
LPC HC2 CC CD 109.470 3.000
LPC CC CD HD1 109.470 3.000
LPC CC CD HD2 109.470 3.000
LPC CC CD CE 111.000 3.000
LPC HD1 CD HD2 107.900 3.000
LPC HD1 CD CE 109.470 3.000
LPC HD2 CD CE 109.470 3.000
LPC CD CE HE1 109.470 3.000
LPC CD CE HE2 109.470 3.000
LPC CD CE CF 111.000 3.000
LPC HE1 CE HE2 107.900 3.000
LPC HE1 CE CF 109.470 3.000
LPC HE2 CE CF 109.470 3.000
LPC CE CF HF1 109.470 3.000
LPC CE CF HF2 109.470 3.000
LPC CE CF CG 111.000 3.000
LPC HF1 CF HF2 107.900 3.000
LPC HF1 CF CG 109.470 3.000
LPC HF2 CF CG 109.470 3.000
LPC CF CG HG1 109.470 3.000
LPC CF CG HG2 109.470 3.000
LPC CF CG CH 111.000 3.000
LPC HG1 CG HG2 107.900 3.000
LPC HG1 CG CH 109.470 3.000
LPC HG2 CG CH 109.470 3.000
LPC CG CH HH1 109.470 3.000
LPC CG CH HH2 109.470 3.000
LPC CG CH CI 111.000 3.000
LPC HH1 CH HH2 107.900 3.000
LPC HH1 CH CI 109.470 3.000
LPC HH2 CH CI 109.470 3.000
LPC CH CI HI1 109.470 3.000
LPC CH CI HI2 109.470 3.000
LPC CH CI CJ 111.000 3.000
LPC HI1 CI HI2 107.900 3.000
LPC HI1 CI CJ 109.470 3.000
LPC HI2 CI CJ 109.470 3.000
LPC CI CJ HJ1 109.470 3.000
LPC CI CJ HJ2 109.470 3.000
LPC CI CJ CK 111.000 3.000
LPC HJ1 CJ HJ2 107.900 3.000
LPC HJ1 CJ CK 109.470 3.000
LPC HJ2 CJ CK 109.470 3.000
LPC CJ CK HK1 109.470 3.000
LPC CJ CK HK2 109.470 3.000
LPC CJ CK CL 111.000 3.000
LPC HK1 CK HK2 107.900 3.000
LPC HK1 CK CL 109.470 3.000
LPC HK2 CK CL 109.470 3.000
LPC CK CL HL1 109.470 3.000
LPC CK CL HL2 109.470 3.000
LPC CK CL CM 111.000 3.000
LPC HL1 CL HL2 107.900 3.000
LPC HL1 CL CM 109.470 3.000
LPC HL2 CL CM 109.470 3.000
LPC CL CM HM1 109.470 3.000
LPC CL CM HM2 109.470 3.000
LPC CL CM CN 111.000 3.000
LPC HM1 CM HM2 107.900 3.000
LPC HM1 CM CN 109.470 3.000
LPC HM2 CM CN 109.470 3.000
LPC CM CN HN3 109.470 3.000
LPC CM CN HN2 109.470 3.000
LPC CM CN HN1 109.470 3.000
LPC HN3 CN HN2 109.470 3.000
LPC HN3 CN HN1 109.470 3.000
LPC HN2 CN HN1 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
LPC var_1 OQ1 CA OQ2 C9 -0.092 20.000 1
LPC var_2 CA OQ2 C9 C8 -179.973 20.000 1
LPC var_3 OQ2 C9 C8 C7 -174.984 20.000 3
LPC var_4 C9 C8 O8 HO8 59.997 20.000 1
LPC var_5 C9 C8 C7 O6 175.025 20.000 3
LPC var_6 C8 C7 O6 P5 -179.974 20.000 1
LPC var_7 C7 O6 P5 O4 175.012 20.000 1
LPC var_8 O6 P5 O4 C3 -174.982 20.000 1
LPC var_9 P5 O4 C3 C2 179.995 20.000 1
LPC var_10 O4 C3 C2 N1 66.513 20.000 3
LPC var_11 C3 C2 N1 C0A 54.399 20.000 1
LPC var_12 C2 N1 C0C H0C1 71.024 20.000 1
LPC var_13 C2 N1 C0B H0B1 59.928 20.000 1
LPC var_14 C2 N1 C0A H0A1 59.989 20.000 1
LPC var_15 OQ1 CA CB CC 0.002 20.000 3
LPC var_16 CA CB CC CD 179.993 20.000 3
LPC var_17 CB CC CD CE -179.962 20.000 3
LPC var_18 CC CD CE CF -179.988 20.000 3
LPC var_19 CD CE CF CG 179.962 20.000 3
LPC var_20 CE CF CG CH 179.988 20.000 3
LPC var_21 CF CG CH CI -179.962 20.000 3
LPC var_22 CG CH CI CJ -179.988 20.000 3
LPC var_23 CH CI CJ CK 179.962 20.000 3
LPC var_24 CI CJ CK CL 179.988 20.000 3
LPC var_25 CJ CK CL CM -179.962 20.000 3
LPC var_26 CK CL CM CN 180.000 20.000 3
LPC var_27 CL CM CN HN1 -60.018 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
LPC chir_01 N1 C0A C0B C0C positiv
LPC chir_02 C8 C7 O8 C9 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
LPC plan-1 CA 0.020
LPC plan-1 OQ1 0.000
LPC plan-1 OQ2 0.000
LPC plan-1 CB 0.000
# ------------------------------------------------------
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