# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May 15 17:01:12 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: (4R,7R)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphatricosan-1-aminium 4-oxide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](O)(=O)OCC[N+](C)(C)C
#
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
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 LPC  LPC  '(4R,7R)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphatricosan-1-aminium 4-oxide'  ligand  78  31  .  2021-08-13  2021-08-13  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

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.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 LPC  C0A   C  CH3   0  -0.555  -10.9102   1.8897  -0.3717
 LPC  C0B   C  CH3   0  -0.548  -10.3258   2.7425   1.8169
 LPC  C0C   C  CH3   0  -0.541   -8.6008   2.4563   0.1410
 LPC  N1    N  NT    1  -0.386   -9.8638   1.8831   0.6882
 LPC  C2    C  CH2   0  -0.349   -9.6664   0.4962   1.2380
 LPC  C3    C  CH2   0  -0.214   -9.2105  -0.5702   0.2734
 LPC  O4    O  O2    0  -0.576   -7.8193  -0.4239  -0.0077
 LPC  P5    P  P     0   1.482   -6.9770  -1.6783  -0.5330
 LPC  O5A   O  OH1   0  -0.737   -7.3226  -1.8694  -2.0783
 LPC  O5B   O  O     0  -0.702   -7.1761  -2.9486   0.1858
 LPC  O6    O  O2    0  -0.577   -5.5409  -0.9993  -0.4445
 LPC  C7    C  CH2   0  -0.184   -4.3744  -1.8061  -0.6381
 LPC  C8    C  CH1   0  -0.060   -3.1605  -0.8913  -0.6358
 LPC  O8    O  OH1   0  -0.648   -3.2116   0.0741  -1.6513
 LPC  C9    C  CH2   0  -0.188   -1.9157  -1.7606  -0.7073
 LPC  OQ1   O  O     0  -0.450    0.5707  -2.6780  -0.6908
 LPC  OQ2   O  O2    0  -0.460   -0.7797  -0.9064  -0.6051
 LPC  CA    C  C     0   0.609    0.4193  -1.4847  -0.6139
 LPC  CB    C  CH2   0  -0.584    1.5299  -0.4736  -0.5293
 LPC  CC    C  CH2   0  -0.417    2.9037  -1.1072  -0.3782
 LPC  CD    C  CH2   0  -0.416    4.0231  -0.0750  -0.3372
 LPC  CE    C  CH2   0  -0.412    5.3941  -0.7191  -0.1741
 LPC  CF    C  CH2   0  -0.412    6.5418   0.2820  -0.1445
 LPC  CG    C  CH2   0  -0.412    7.9020  -0.3839   0.0233
 LPC  CH    C  CH2   0  -0.412    9.0642   0.6008   0.0517
 LPC  CI    C  CH2   0  -0.411   10.4174  -0.0797   0.2170
 LPC  CJ    C  CH2   0  -0.411   11.5878   0.8954   0.2448
 LPC  CK    C  CH2   0  -0.411   12.9378   0.2066   0.4025
 LPC  CL    C  CH2   0  -0.406   14.1115   1.1776   0.4288
 LPC  CM    C  CH2   0  -0.419   15.4623   0.4875   0.5758
 LPC  CN    C  CH3   0  -0.662   16.6266   1.4683   0.5993
 LPC  H0A1  H  HCH3  0   0.299  -11.8205   1.4437   0.0192
 LPC  H0A2  H  HCH3  0   0.303  -11.1031   2.9175  -0.6652
 LPC  H0A3  H  HCH3  0   0.296  -10.5687   1.3338  -1.2395
 LPC  H0B1  H  HCH3  0   0.299   -9.5626   2.7618   2.5904
 LPC  H0B2  H  HCH3  0   0.298  -10.4965   3.7495   1.4464
 LPC  H0B3  H  HCH3  0   0.298  -11.2509   2.3396   2.2209
 LPC  H0C1  H  HCH3  0   0.295   -8.3046   1.9170  -0.7519
 LPC  H0C2  H  HCH3  0   0.295   -8.7791   3.4977  -0.1117
 LPC  H0C3  H  HCH3  0   0.296   -7.8202   2.3906   0.8931
 LPC  H21   H  HCH2  0   0.320  -10.6325   0.1912   1.6394
 LPC  H22   H  HCH2  0   0.321   -8.9676   0.5739   2.0704
 LPC  H31   H  HCH2  0   0.274   -9.7875  -0.5690  -0.6528
 LPC  H32   H  HCH2  0   0.289   -9.4039  -1.5221   0.7725
 LPC  HO5A  H  HOH1  0   0.499   -7.2040  -1.0966  -2.6471
 LPC  H71   H  HCH2  0   0.244   -4.4357  -2.3490  -1.5878
 LPC  H72   H  HCH2  0   0.255   -4.2923  -2.5396   0.1667
 LPC  H8    H  HCH1  0   0.257   -3.1481  -0.3378   0.3086
 LPC  HO8   H  HOH1  0   0.449   -3.2088  -0.3677  -2.5083
 LPC  H91   H  HCH2  0   0.242   -1.8880  -2.3164  -1.6504
 LPC  H92   H  HCH2  0   0.246   -1.9196  -2.4874   0.1084
 LPC  HB1   H  HCH2  0   0.271    1.3239   0.2089   0.3005
 LPC  HB2   H  HCH2  0   0.276    1.4888   0.1447  -1.4329
 LPC  HC1   H  HCH2  0   0.224    3.0826  -1.7982  -1.2058
 LPC  HC2   H  HCH2  0   0.224    2.9328  -1.7083   0.5350
 LPC  HD1   H  HCH2  0   0.212    3.8506   0.6270   0.4857
 LPC  HD2   H  HCH2  0   0.212    4.0052   0.5223  -1.2555
 LPC  HE1   H  HCH2  0   0.208    5.5563  -1.4307  -0.9913
 LPC  HE2   H  HCH2  0   0.208    5.4074  -1.3112   0.7480
 LPC  HF1   H  HCH2  0   0.207    6.3834   0.9956   0.6716
 LPC  HF2   H  HCH2  0   0.207    6.5351   0.8715  -1.0683
 LPC  HG1   H  HCH2  0   0.206    8.0554  -1.1005  -0.7912
 LPC  HG2   H  HCH2  0   0.206    7.9052  -0.9731   0.9475
 LPC  HH1   H  HCH2  0   0.206    8.9154   1.3163   0.8681
 LPC  HH2   H  HCH2  0   0.206    9.0635   1.1910  -0.8718
 LPC  HI1   H  HCH2  0   0.206   10.5632  -0.7964  -0.5989
 LPC  HI2   H  HCH2  0   0.206   10.4164  -0.6702   1.1404
 LPC  HJ1   H  HCH2  0   0.206   11.4465   1.6093   1.0639
 LPC  HJ2   H  HCH2  0   0.206   11.5878   1.4887  -0.6767
 LPC  HK1   H  HCH2  0   0.206   13.0770  -0.5077  -0.4166
 LPC  HK2   H  HCH2  0   0.206   12.9377  -0.3871   1.3239
 LPC  HL1   H  HCH2  0   0.206   13.9766   1.8883   1.2519
 LPC  HL2   H  HCH2  0   0.205   14.1086   1.7758  -0.4897
 LPC  HM1   H  HCH2  0   0.210   15.5960  -0.2224  -0.2467
 LPC  HM2   H  HCH2  0   0.210   15.4662  -0.1097   1.4933
 LPC  HN1   H  HCH3  0   0.215   16.6604   2.0597  -0.3178
 LPC  HN2   H  HCH3  0   0.216   16.5374   2.1635   1.4359
 LPC  HN3   H  HCH3  0   0.225   17.5842   0.9554   0.6960

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
_chem_comp_bond.value_dist_neutron
 LPC  C0A  N1    single  1.489  0.020  1.489
 LPC  C0A  H0A1  single  0.970  0.020  1.090
 LPC  C0A  H0A2  single  0.970  0.020  1.090
 LPC  C0A  H0A3  single  0.970  0.020  1.090
 LPC  C0B  N1    single  1.492  0.020  1.492
 LPC  C0B  H0B1  single  0.970  0.020  1.090
 LPC  C0B  H0B2  single  0.970  0.020  1.090
 LPC  C0B  H0B3  single  0.970  0.020  1.090
 LPC  C0C  N1    single  1.491  0.020  1.491
 LPC  C0C  H0C1  single  0.970  0.020  1.090
 LPC  C0C  H0C2  single  0.970  0.020  1.090
 LPC  C0C  H0C3  single  0.970  0.020  1.090
 LPC  N1   C2    single  1.505  0.020  1.505
 LPC  C2   C3    single  1.508  0.020  1.508
 LPC  C2   H21   single  0.970  0.020  1.090
 LPC  C2   H22   single  0.970  0.020  1.090
 LPC  C3   O4    single  1.427  0.020  1.427
 LPC  C3   H31   single  0.970  0.020  1.090
 LPC  C3   H32   single  0.970  0.020  1.090
 LPC  O4   P5    single  1.600  0.020  1.600
 LPC  P5   O5A   single  1.595  0.020  1.595
 LPC  P5   O5B   double  1.473  0.020  1.473
 LPC  P5   O6    single  1.591  0.020  1.591
 LPC  O5A  HO5A  single  0.850  0.020  0.980
 LPC  O6   C7    single  1.431  0.020  1.431
 LPC  C7   C8    single  1.520  0.020  1.520
 LPC  C7   H71   single  0.970  0.020  1.090
 LPC  C7   H72   single  0.970  0.020  1.090
 LPC  C8   O8    single  1.402  0.020  1.402
 LPC  C8   C9    single  1.520  0.020  1.520
 LPC  C8   H8    single  0.970  0.020  1.090
 LPC  O8   HO8   single  0.850  0.020  0.980
 LPC  C9   OQ2   single  1.425  0.020  1.425
 LPC  C9   H91   single  0.970  0.020  1.090
 LPC  C9   H92   single  0.970  0.020  1.090
 LPC  OQ1  CA    double  1.205  0.020  1.205
 LPC  OQ2  CA    single  1.331  0.020  1.331
 LPC  CA   CB    single  1.504  0.020  1.504
 LPC  CB   CC    single  1.520  0.020  1.520
 LPC  CB   HB1   single  0.970  0.020  1.090
 LPC  CB   HB2   single  0.970  0.020  1.090
 LPC  CC   CD    single  1.523  0.020  1.523
 LPC  CC   HC1   single  0.970  0.020  1.090
 LPC  CC   HC2   single  0.970  0.020  1.090
 LPC  CD   CE    single  1.524  0.020  1.524
 LPC  CD   HD1   single  0.970  0.020  1.090
 LPC  CD   HD2   single  0.970  0.020  1.090
 LPC  CE   CF    single  1.523  0.020  1.523
 LPC  CE   HE1   single  0.970  0.020  1.090
 LPC  CE   HE2   single  0.970  0.020  1.090
 LPC  CF   CG    single  1.524  0.020  1.524
 LPC  CF   HF1   single  0.970  0.020  1.090
 LPC  CF   HF2   single  0.970  0.020  1.090
 LPC  CG   CH    single  1.524  0.020  1.524
 LPC  CG   HG1   single  0.970  0.020  1.090
 LPC  CG   HG2   single  0.970  0.020  1.090
 LPC  CH   CI    single  1.524  0.020  1.524
 LPC  CH   HH1   single  0.970  0.020  1.090
 LPC  CH   HH2   single  0.970  0.020  1.090
 LPC  CI   CJ    single  1.524  0.020  1.524
 LPC  CI   HI1   single  0.970  0.020  1.090
 LPC  CI   HI2   single  0.970  0.020  1.090
 LPC  CJ   CK    single  1.524  0.020  1.524
 LPC  CJ   HJ1   single  0.970  0.020  1.090
 LPC  CJ   HJ2   single  0.970  0.020  1.090
 LPC  CK   CL    single  1.524  0.020  1.524
 LPC  CK   HK1   single  0.970  0.020  1.090
 LPC  CK   HK2   single  0.970  0.020  1.090
 LPC  CL   CM    single  1.524  0.020  1.524
 LPC  CL   HL1   single  0.970  0.020  1.090
 LPC  CL   HL2   single  0.970  0.020  1.090
 LPC  CM   CN    single  1.523  0.020  1.523
 LPC  CM   HM1   single  0.970  0.020  1.090
 LPC  CM   HM2   single  0.970  0.020  1.090
 LPC  CN   HN1   single  0.970  0.020  1.090
 LPC  CN   HN2   single  0.970  0.020  1.090
 LPC  CN   HN3   single  0.970  0.020  1.090

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  H0A3  C0A  H0A2  108.93  3.000
 LPC  H0A3  C0A  H0A1  109.93  3.000
 LPC  H0A2  C0A  H0A1  109.68  3.000
 LPC  H0A3  C0A  N1    110.22  3.000
 LPC  H0A2  C0A  N1    108.74  3.000
 LPC  H0A1  C0A  N1    109.32  3.000
 LPC  H0B3  C0B  H0B2  109.67  3.000
 LPC  H0B3  C0B  H0B1  109.86  3.000
 LPC  H0B2  C0B  H0B1  109.68  3.000
 LPC  H0B3  C0B  N1    109.34  3.000
 LPC  H0B2  C0B  N1    108.93  3.000
 LPC  H0B1  C0B  N1    109.35  3.000
 LPC  H0C3  C0C  H0C2  109.70  3.000
 LPC  H0C3  C0C  H0C1  110.11  3.000
 LPC  H0C2  C0C  H0C1  109.27  3.000
 LPC  H0C3  C0C  N1    109.36  3.000
 LPC  H0C2  C0C  N1    108.35  3.000
 LPC  H0C1  C0C  N1    110.03  3.000
 LPC  C2    N1   C0C   112.16  3.000
 LPC  C2    N1   C0B   107.16  3.000
 LPC  C0C   N1   C0B   108.57  3.000
 LPC  C2    N1   C0A   110.87  3.000
 LPC  C0C   N1   C0A   109.41  3.000
 LPC  C0B   N1   C0A   108.56  3.000
 LPC  H22   C2   H21   107.89  3.000
 LPC  H22   C2   C3    110.19  3.000
 LPC  H21   C2   C3    107.79  3.000
 LPC  H22   C2   N1    107.31  3.000
 LPC  H21   C2   N1    106.03  3.000
 LPC  C3    C2   N1    117.23  3.000
 LPC  H32   C3   H31   107.17  3.000
 LPC  H32   C3   O4    110.62  3.000
 LPC  H31   C3   O4    110.38  3.000
 LPC  H32   C3   C2    105.69  3.000
 LPC  H31   C3   C2    112.47  3.000
 LPC  O4    C3   C2    110.37  3.000
 LPC  P5    O4   C3    119.84  3.000
 LPC  O6    P5   O5B   117.57  3.000
 LPC  O6    P5   O5A   107.49  3.000
 LPC  O5B   P5   O5A   109.89  3.000
 LPC  O6    P5   O4     97.03  3.000
 LPC  O5B   P5   O4    116.42  3.000
 LPC  O5A   P5   O4    107.34  3.000
 LPC  HO5A  O5A  P5    116.60  3.000
 LPC  C7    O6   P5    119.18  3.000
 LPC  H72   C7   H71   108.08  3.000
 LPC  H72   C7   C8    110.07  3.000
 LPC  H71   C7   C8    110.13  3.000
 LPC  H72   C7   O6    109.89  3.000
 LPC  H71   C7   O6    110.54  3.000
 LPC  C8    C7   O6    108.14  3.000
 LPC  H8    C8   C9    108.69  3.000
 LPC  H8    C8   O8    106.09  3.000
 LPC  C9    C8   O8    112.93  3.000
 LPC  H8    C8   C7    108.34  3.000
 LPC  C9    C8   C7    108.04  3.000
 LPC  O8    C8   C7    112.60  3.000
 LPC  HO8   O8   C8    109.15  3.000
 LPC  H92   C9   H91   107.79  3.000
 LPC  H92   C9   OQ2   110.37  3.000
 LPC  H91   C9   OQ2   110.23  3.000
 LPC  H92   C9   C8    110.03  3.000
 LPC  H91   C9   C8    110.58  3.000
 LPC  OQ2   C9   C8    107.86  3.000
 LPC  CA    OQ2  C9    117.20  3.000
 LPC  CB    CA   OQ2   111.88  3.000
 LPC  CB    CA   OQ1   125.19  3.000
 LPC  OQ2   CA   OQ1   122.93  3.000
 LPC  HB2   CB   HB1   105.46  3.000
 LPC  HB2   CB   CC    110.55  3.000
 LPC  HB1   CB   CC    110.78  3.000
 LPC  HB2   CB   CA    107.77  3.000
 LPC  HB1   CB   CA    108.84  3.000
 LPC  CC    CB   CA    113.11  3.000
 LPC  HC2   CC   HC1   106.29  3.000
 LPC  HC2   CC   CD    109.29  3.000
 LPC  HC1   CC   CD    109.18  3.000
 LPC  HC2   CC   CB    109.64  3.000
 LPC  HC1   CC   CB    109.64  3.000
 LPC  CD    CC   CB    112.60  3.000
 LPC  HD2   CD   HD1   106.12  3.000
 LPC  HD2   CD   CE    109.56  3.000
 LPC  HD1   CD   CE    109.41  3.000
 LPC  HD2   CD   CC    109.57  3.000
 LPC  HD1   CD   CC    109.81  3.000
 LPC  CE    CD   CC    112.19  3.000
 LPC  HE2   CE   HE1   105.95  3.000
 LPC  HE2   CE   CF    109.24  3.000
 LPC  HE1   CE   CF    109.25  3.000
 LPC  HE2   CE   CD    109.23  3.000
 LPC  HE1   CE   CD    109.15  3.000
 LPC  CF    CE   CD    113.72  3.000
 LPC  HF2   CF   HF1   106.06  3.000
 LPC  HF2   CF   CG    109.48  3.000
 LPC  HF1   CF   CG    109.37  3.000
 LPC  HF2   CF   CE    109.42  3.000
 LPC  HF1   CF   CE    109.48  3.000
 LPC  CG    CF   CE    112.80  3.000
 LPC  HG2   CG   HG1   105.95  3.000
 LPC  HG2   CG   CH    109.24  3.000
 LPC  HG1   CG   CH    109.26  3.000
 LPC  HG2   CG   CF    109.29  3.000
 LPC  HG1   CG   CF    109.20  3.000
 LPC  CH    CG   CF    113.61  3.000
 LPC  HH2   CH   HH1   106.03  3.000
 LPC  HH2   CH   CI    109.42  3.000
 LPC  HH1   CH   CI    109.36  3.000
 LPC  HH2   CH   CG    109.38  3.000
 LPC  HH1   CH   CG    109.41  3.000
 LPC  CI    CH   CG    113.00  3.000
 LPC  HI2   CI   HI1   105.97  3.000
 LPC  HI2   CI   CJ    109.28  3.000
 LPC  HI1   CI   CJ    109.27  3.000
 LPC  HI2   CI   CH    109.34  3.000
 LPC  HI1   CI   CH    109.24  3.000
 LPC  CJ    CI   CH    113.47  3.000
 LPC  HJ2   CJ   HJ1   106.01  3.000
 LPC  HJ2   CJ   CK    109.38  3.000
 LPC  HJ1   CJ   CK    109.35  3.000
 LPC  HJ2   CJ   CI    109.34  3.000
 LPC  HJ1   CJ   CI    109.36  3.000
 LPC  CK    CJ   CI    113.15  3.000
 LPC  HK2   CK   HK1   105.98  3.000
 LPC  HK2   CK   CL    109.32  3.000
 LPC  HK1   CK   CL    109.30  3.000
 LPC  HK2   CK   CJ    109.38  3.000
 LPC  HK1   CK   CJ    109.26  3.000
 LPC  CL    CK   CJ    113.34  3.000
 LPC  HL2   CL   HL1   105.97  3.000
 LPC  HL2   CL   CM    109.29  3.000
 LPC  HL1   CL   CM    109.29  3.000
 LPC  HL2   CL   CK    109.35  3.000
 LPC  HL1   CL   CK    109.36  3.000
 LPC  CM    CL   CK    113.32  3.000
 LPC  HM2   CM   HM1   105.99  3.000
 LPC  HM2   CM   CN    109.62  3.000
 LPC  HM1   CM   CN    109.63  3.000
 LPC  HM2   CM   CL    109.33  3.000
 LPC  HM1   CM   CL    109.23  3.000
 LPC  CN    CM   CL    112.80  3.000
 LPC  HN3   CN   HN2   107.66  3.000
 LPC  HN3   CN   HN1   107.59  3.000
 LPC  HN2   CN   HN1   107.54  3.000
 LPC  HN3   CN   CM    111.70  3.000
 LPC  HN2   CN   CM    111.08  3.000
 LPC  HN1   CN   CM    111.08  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_01  C3    C2   N1   C0A    61.02  30.0  3
 LPC  Var_02  O4    C3   C2   N1     76.27  30.0  3
 LPC  Var_03  O5A   P5   O4   C3     77.38  30.0  3
 LPC  Var_04  C8    C7   O6   P5    174.58  30.0  3
 LPC  Var_05  OQ1   CA   OQ2  C9     -0.71  30.0  3
 LPC  Var_06  CC    CB   CA   OQ1    -7.03  30.0  3
 LPC  Var_07  CD    CC   CB   CA    178.22  30.0  3
 LPC  Var_08  CE    CD   CC   CB    179.53  30.0  3
 LPC  Var_09  CF    CE   CD   CC    179.35  30.0  3
 LPC  Var_10  CG    CF   CE   CD    179.83  30.0  3
 LPC  Var_11  CH    CG   CF   CE    179.85  30.0  3
 LPC  Var_12  CI    CH   CG   CF   -179.88  30.0  3
 LPC  Var_13  CJ    CI   CH   CG    179.92  30.0  3
 LPC  Var_14  CK    CJ   CI   CH   -179.68  30.0  3
 LPC  Var_15  CL    CK   CJ   CI    179.91  30.0  3
 LPC  Var_16  CM    CL   CK   CJ   -179.56  30.0  3
 LPC  Var_17  CN    CM   CL   CK    179.94  30.0  3
 LPC  Var_18  H0B1  C0B  N1   C0A  -178.95  30.0  3
 LPC  Var_19  H0C1  C0C  N1   C0A   -55.21  30.0  3
 LPC  Var_20  H0A1  C0A  N1   C0B   -63.41  30.0  3
 LPC  Var_21  H91   C9   OQ2  CA    -60.81  30.0  1
 LPC  Var_22  HN1   CN   CM   CL    -59.37  30.0  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_02  C8  C7   O8   C9  positiv
 LPC  chir_03  P5  O5A  O5B  O6  both

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  OQ1  0.020
 LPC  plan-1  OQ2  0.020
 LPC  plan-1  CA   0.020
 LPC  plan-1  CB   0.020

