# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 11:34:41 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: N-{3-[dihydroxy(nonyl)-lambda~4~-sulfanyl]propyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCCCCCC[S](O)(O)CCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(O)=O
#
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
 1R3  1R3  N-{3-[dihydroxy(nonyl)-lambda~4~-sulfanyl]propyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alaninamide  ligand  79  34  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_1R3
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
 1R3  P02   P  P     0   1.455   -9.0537   1.5970   1.8470
 1R3  O01   O  OH1   0  -0.744   -8.0414   2.8130   1.6150
 1R3  O04   O  O     0  -0.712  -10.2505   1.7871   1.0061
 1R3  O05   O  O2    0  -0.587   -8.2270   0.2528   1.6341
 1R3  C06   C  CH2   0  -0.151   -7.7791  -0.1179   0.3235
 1R3  C09   C  CT    0  -0.164   -7.2443  -1.5484   0.3794
 1R3  C10   C  CH3   0  -0.667   -6.0608  -1.6343   1.3455
 1R3  C14   C  CH3   0  -0.648   -8.3398  -2.5118   0.8451
 1R3  C18   C  CH1   0  -0.034   -6.8050  -1.9944  -1.0445
 1R3  O20   O  OH1   0  -0.661   -7.8655  -1.9883  -1.9613
 1R3  C22   C  C     0   0.516   -5.6642  -1.1505  -1.6163
 1R3  O23   O  O     0  -0.497   -5.9187  -0.1278  -2.2431
 1R3  N24   N  NH1   0  -0.630   -4.4276  -1.6012  -1.3908
 1R3  C26   C  CH2   0  -0.256   -3.2223  -0.9217  -1.8138
 1R3  C29   C  CH2   0  -0.601   -2.1551  -1.0050  -0.7300
 1R3  C32   C  C     0   0.552   -0.9066  -0.2478  -1.1340
 1R3  O33   O  O     0  -0.503   -0.9681   0.8921  -1.5763
 1R3  N34   N  NH1   0  -0.632    0.2447  -0.9158  -0.9699
 1R3  C36   C  CH2   0  -0.272    1.5529  -0.3497  -1.2096
 1R3  C39   C  CH2   0  -0.424    2.1910   0.2187   0.0556
 1R3  C42   C  CH2   0  -0.714    3.5926   0.7421  -0.2191
 1R3  S45   S  S     0   0.784    4.3110   1.6237   1.3054
 1R3  O46   O  OH1   0  -0.887    5.1281   2.2088   2.9331
 1R3  O47   O  OH1   0  -0.711    4.4338   0.1918   2.1211
 1R3  C48   C  CH2   0  -0.559    5.8692   2.0190   0.4474
 1R3  C51   C  CH2   0  -0.406    6.9438   0.9635   0.6417
 1R3  C54   C  CH2   0  -0.417    8.2669   1.4177   0.0319
 1R3  C57   C  CH2   0  -0.414    9.3536   0.3545   0.1294
 1R3  C60   C  CH2   0  -0.412   10.6973   0.8246  -0.4135
 1R3  C63   C  CH2   0  -0.411   11.7796  -0.2459  -0.3508
 1R3  C66   C  CH2   0  -0.406   13.1291   0.2311  -0.8728
 1R3  C69   C  CH2   0  -0.418   14.2110  -0.8408  -0.8208
 1R3  C72   C  CH3   0  -0.663   15.5563  -0.3516  -1.3396
 1R3  H1    H  HOH1  0   0.495   -7.2468   2.8074   2.1654
 1R3  H061  H  HCH2  0   0.241   -8.6124  -0.0453  -0.3807
 1R3  H062  H  HCH2  0   0.248   -6.9983   0.5775   0.0058
 1R3  H101  H  HCH3  0   0.248   -6.3928  -1.4815   2.3717
 1R3  H102  H  HCH3  0   0.234   -5.5953  -2.6217   1.3052
 1R3  H103  H  HCH3  0   0.235   -5.2913  -0.8901   1.1355
 1R3  H141  H  HCH3  0   0.236   -9.2021  -2.5029   0.1785
 1R3  H142  H  HCH3  0   0.230   -7.9541  -3.5329   0.8795
 1R3  H143  H  HCH3  0   0.241   -8.6865  -2.2610   1.8472
 1R3  H181  H  HCH1  0   0.256   -6.4683  -3.0332  -0.9493
 1R3  H201  H  HOH1  0   0.446   -7.8825  -1.1233  -2.3902
 1R3  H241  H  HNH1  0   0.404   -4.3230  -2.5062  -0.9597
 1R3  H261  H  HCH2  0   0.254   -2.8501  -1.3635  -2.7423
 1R3  H262  H  HCH2  0   0.258   -3.4681   0.1167  -2.0214
 1R3  H291  H  HCH2  0   0.279   -2.5363  -0.5535   0.1905
 1R3  H292  H  HCH2  0   0.261   -1.9280  -2.0491  -0.5034
 1R3  H341  H  HNH1  0   0.402    0.2083  -1.8398  -0.5716
 1R3  H361  H  HCH2  0   0.248    2.1886  -1.1353  -1.6216
 1R3  H362  H  HCH2  0   0.246    1.4655   0.4238  -1.9721
 1R3  H391  H  HCH2  0   0.238    1.5634   1.0252   0.4463
 1R3  H392  H  HCH2  0   0.232    2.2023  -0.5670   0.8156
 1R3  H421  H  HCH2  0   0.257    4.2438  -0.0470  -0.6151
 1R3  H422  H  HCH2  0   0.268    3.5443   1.5282  -0.9784
 1R3  H461  H  HOH1  0   0.398    4.9714   3.1599   2.9011
 1R3  H471  H  HOH1  0   0.486    4.3086  -0.5384   1.4996
 1R3  H481  H  HCH2  0   0.267    5.6288   2.1329  -0.6098
 1R3  H482  H  HCH2  0   0.282    6.1939   2.9828   0.8351
 1R3  H511  H  HCH2  0   0.237    7.0816   0.7743   1.7070
 1R3  H512  H  HCH2  0   0.227    6.6367   0.0207   0.1802
 1R3  H541  H  HCH2  0   0.216    8.1171   1.6866  -1.0188
 1R3  H542  H  HCH2  0   0.218    8.6005   2.3301   0.5373
 1R3  H571  H  HCH2  0   0.210    9.4719   0.0502   1.1748
 1R3  H572  H  HCH2  0   0.211    9.0331  -0.5413  -0.4137
 1R3  H601  H  HCH2  0   0.207   10.5746   1.1542  -1.4510
 1R3  H602  H  HCH2  0   0.208   11.0250   1.7069   0.1475
 1R3  H631  H  HCH2  0   0.206   11.8920  -0.5871   0.6843
 1R3  H632  H  HCH2  0   0.207   11.4565  -1.1219  -0.9242
 1R3  H661  H  HCH2  0   0.205   13.0166   0.5801  -1.9053
 1R3  H662  H  HCH2  0   0.206   13.4544   1.1030  -0.2939
 1R3  H691  H  HCH2  0   0.209   14.3234  -1.1914   0.2099
 1R3  H692  H  HCH2  0   0.210   13.8865  -1.7100  -1.4013
 1R3  H721  H  HCH3  0   0.216   15.9153   0.4996  -0.7579
 1R3  H722  H  HCH3  0   0.226   16.3160  -1.1320  -1.2850
 1R3  H723  H  HCH3  0   0.215   15.4863  -0.0309  -2.3807
 1R3  O1    O  OH1   0  -0.732   -9.2727   1.4365   3.4184
 1R3  H2    H  HOH1  0   0.503   -9.9005   2.0695   3.7917

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
 1R3  P02  O04   double  1.475  0.020  1.475
 1R3  P02  O05   single  1.592  0.020  1.592
 1R3  O05  C06   single  1.434  0.020  1.434
 1R3  C06  C09   single  1.528  0.020  1.528
 1R3  C09  C10   single  1.530  0.020  1.530
 1R3  C09  C14   single  1.531  0.020  1.531
 1R3  C09  C18   single  1.555  0.020  1.555
 1R3  C18  O20   single  1.402  0.020  1.402
 1R3  C18  C22   single  1.530  0.020  1.530
 1R3  C22  O23   double  1.226  0.020  1.226
 1R3  C22  N24   single  1.335  0.020  1.335
 1R3  N24  C26   single  1.447  0.020  1.447
 1R3  C26  C29   single  1.523  0.020  1.523
 1R3  C29  C32   single  1.515  0.020  1.515
 1R3  C32  O33   double  1.224  0.020  1.224
 1R3  C32  N34   single  1.341  0.020  1.341
 1R3  N34  C36   single  1.445  0.020  1.445
 1R3  C36  C39   single  1.527  0.020  1.527
 1R3  C39  C42   single  1.521  0.020  1.521
 1R3  C42  S45   single  1.902  0.020  1.902
 1R3  S45  O46   single  1.913  0.020  1.913
 1R3  S45  O47   single  1.653  0.020  1.653
 1R3  S45  C48   single  1.822  0.020  1.822
 1R3  C48  C51   single  1.519  0.020  1.519
 1R3  C51  C54   single  1.526  0.020  1.526
 1R3  C54  C57   single  1.523  0.020  1.523
 1R3  C57  C60   single  1.524  0.020  1.524
 1R3  C60  C63   single  1.524  0.020  1.524
 1R3  C63  C66   single  1.523  0.020  1.523
 1R3  C66  C69   single  1.524  0.020  1.524
 1R3  C69  C72   single  1.523  0.020  1.523
 1R3  P02  O01   single  1.599  0.020  1.599
 1R3  O01  H1    single  0.850  0.020  0.980
 1R3  C06  H061  single  0.970  0.020  1.090
 1R3  C06  H062  single  0.970  0.020  1.090
 1R3  C10  H101  single  0.970  0.020  1.090
 1R3  C10  H102  single  0.970  0.020  1.090
 1R3  C10  H103  single  0.970  0.020  1.090
 1R3  C14  H141  single  0.970  0.020  1.090
 1R3  C14  H142  single  0.970  0.020  1.090
 1R3  C14  H143  single  0.970  0.020  1.090
 1R3  C18  H181  single  0.970  0.020  1.090
 1R3  O20  H201  single  0.850  0.020  0.980
 1R3  N24  H241  single  0.860  0.020  1.020
 1R3  C26  H261  single  0.970  0.020  1.090
 1R3  C26  H262  single  0.970  0.020  1.090
 1R3  C29  H291  single  0.970  0.020  1.090
 1R3  C29  H292  single  0.970  0.020  1.090
 1R3  N34  H341  single  0.860  0.020  1.020
 1R3  C36  H361  single  0.970  0.020  1.090
 1R3  C36  H362  single  0.970  0.020  1.090
 1R3  C39  H391  single  0.970  0.020  1.090
 1R3  C39  H392  single  0.970  0.020  1.090
 1R3  C42  H421  single  0.970  0.020  1.090
 1R3  C42  H422  single  0.970  0.020  1.090
 1R3  O46  H461  single  0.850  0.020  0.980
 1R3  O47  H471  single  0.850  0.020  0.980
 1R3  C48  H481  single  0.970  0.020  1.090
 1R3  C48  H482  single  0.970  0.020  1.090
 1R3  C51  H511  single  0.970  0.020  1.090
 1R3  C51  H512  single  0.970  0.020  1.090
 1R3  C54  H541  single  0.970  0.020  1.090
 1R3  C54  H542  single  0.970  0.020  1.090
 1R3  C57  H571  single  0.970  0.020  1.090
 1R3  C57  H572  single  0.970  0.020  1.090
 1R3  C60  H601  single  0.970  0.020  1.090
 1R3  C60  H602  single  0.970  0.020  1.090
 1R3  C63  H631  single  0.970  0.020  1.090
 1R3  C63  H632  single  0.970  0.020  1.090
 1R3  C66  H661  single  0.970  0.020  1.090
 1R3  C66  H662  single  0.970  0.020  1.090
 1R3  C69  H691  single  0.970  0.020  1.090
 1R3  C69  H692  single  0.970  0.020  1.090
 1R3  C72  H721  single  0.970  0.020  1.090
 1R3  C72  H722  single  0.970  0.020  1.090
 1R3  C72  H723  single  0.970  0.020  1.090
 1R3  P02  O1    single  1.595  0.020  1.595
 1R3  O1   H2    single  0.850  0.020  0.980

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
 1R3  O1    P02  O05    96.78  3.000
 1R3  O1    P02  O04   117.60  3.000
 1R3  O05   P02  O04   116.99  3.000
 1R3  O1    P02  O01   107.84  3.000
 1R3  O05   P02  O01   107.09  3.000
 1R3  O04   P02  O01   109.44  3.000
 1R3  H1    O01  P02   115.68  3.000
 1R3  C06   O05  P02   120.18  3.000
 1R3  H062  C06  H061  108.36  3.000
 1R3  H062  C06  C09   110.87  3.000
 1R3  H061  C06  C09   110.63  3.000
 1R3  H062  C06  O05   108.94  3.000
 1R3  H061  C06  O05   109.48  3.000
 1R3  C09   C06  O05   108.54  3.000
 1R3  C18   C09  C14   107.46  3.000
 1R3  C18   C09  C10   110.09  3.000
 1R3  C14   C09  C10   109.02  3.000
 1R3  C18   C09  C06   109.50  3.000
 1R3  C14   C09  C06   110.47  3.000
 1R3  C10   C09  C06   110.26  3.000
 1R3  H103  C10  H102  108.00  3.000
 1R3  H103  C10  H101  107.50  3.000
 1R3  H102  C10  H101  106.95  3.000
 1R3  H103  C10  C09   112.69  3.000
 1R3  H102  C10  C09   110.92  3.000
 1R3  H101  C10  C09   110.56  3.000
 1R3  H143  C14  H142  107.37  3.000
 1R3  H143  C14  H141  107.99  3.000
 1R3  H142  C14  H141  107.84  3.000
 1R3  H143  C14  C09   111.26  3.000
 1R3  H142  C14  C09   110.19  3.000
 1R3  H141  C14  C09   112.02  3.000
 1R3  H181  C18  C22   109.03  3.000
 1R3  H181  C18  O20   107.05  3.000
 1R3  C22   C18  O20   108.50  3.000
 1R3  H181  C18  C09   106.20  3.000
 1R3  C22   C18  C09   113.24  3.000
 1R3  O20   C18  C09   112.57  3.000
 1R3  H201  O20  C18   107.92  3.000
 1R3  N24   C22  O23   124.06  3.000
 1R3  N24   C22  C18   116.19  3.000
 1R3  O23   C22  C18   119.76  3.000
 1R3  H241  N24  C26   117.41  3.000
 1R3  H241  N24  C22   118.12  3.000
 1R3  C26   N24  C22   124.31  3.000
 1R3  H262  C26  H261  107.50  3.000
 1R3  H262  C26  C29   110.27  3.000
 1R3  H261  C26  C29   110.10  3.000
 1R3  H262  C26  N24   108.42  3.000
 1R3  H261  C26  N24   110.00  3.000
 1R3  C29   C26  N24   110.48  3.000
 1R3  H292  C29  H291  107.00  3.000
 1R3  H292  C29  C32   111.20  3.000
 1R3  H291  C29  C32   107.77  3.000
 1R3  H292  C29  C26   110.22  3.000
 1R3  H291  C29  C26   109.39  3.000
 1R3  C32   C29  C26   111.12  3.000
 1R3  N34   C32  O33   123.44  3.000
 1R3  N34   C32  C29   115.21  3.000
 1R3  O33   C32  C29   121.35  3.000
 1R3  H341  N34  C36   117.24  3.000
 1R3  H341  N34  C32   118.32  3.000
 1R3  C36   N34  C32   124.17  3.000
 1R3  H362  C36  H361  107.07  3.000
 1R3  H362  C36  C39   110.43  3.000
 1R3  H361  C36  C39   109.72  3.000
 1R3  H362  C36  N34   108.75  3.000
 1R3  H361  C36  N34   107.93  3.000
 1R3  C39   C36  N34   112.75  3.000
 1R3  H392  C39  H391  106.71  3.000
 1R3  H392  C39  C42   111.31  3.000
 1R3  H391  C39  C42   109.84  3.000
 1R3  H392  C39  C36   108.23  3.000
 1R3  H391  C39  C36   109.30  3.000
 1R3  C42   C39  C36   111.32  3.000
 1R3  H422  C42  H421  107.01  3.000
 1R3  H422  C42  S45   103.88  3.000
 1R3  H421  C42  S45   113.48  3.000
 1R3  H422  C42  C39   109.38  3.000
 1R3  H421  C42  C39   111.38  3.000
 1R3  S45   C42  C39   111.27  3.000
 1R3  C48   S45  O47   110.91  3.000
 1R3  C48   S45  O46    88.23  3.000
 1R3  O47   S45  O46    79.24  3.000
 1R3  C48   S45  C42    92.64  3.000
 1R3  O47   S45  C42    91.27  3.000
 1R3  O46   S45  C42   170.11  3.000
 1R3  H461  O46  S45   101.77  3.000
 1R3  H471  O47  S45   109.11  3.000
 1R3  H482  C48  H481  108.59  3.000
 1R3  H482  C48  C51   111.03  3.000
 1R3  H481  C48  C51   110.65  3.000
 1R3  H482  C48  S45   106.23  3.000
 1R3  H481  C48  S45   106.90  3.000
 1R3  C51   C48  S45   113.21  3.000
 1R3  H512  C51  H511  107.34  3.000
 1R3  H512  C51  C54   109.36  3.000
 1R3  H511  C51  C54   109.41  3.000
 1R3  H512  C51  C48   110.27  3.000
 1R3  H511  C51  C48   109.56  3.000
 1R3  C54   C51  C48   110.82  3.000
 1R3  H542  C54  H541  106.26  3.000
 1R3  H542  C54  C57   109.55  3.000
 1R3  H541  C54  C57   109.29  3.000
 1R3  H542  C54  C51   109.13  3.000
 1R3  H541  C54  C51   109.75  3.000
 1R3  C57   C54  C51   112.65  3.000
 1R3  H572  C57  H571  106.12  3.000
 1R3  H572  C57  C60   109.49  3.000
 1R3  H571  C57  C60   109.30  3.000
 1R3  H572  C57  C54   109.29  3.000
 1R3  H571  C57  C54   109.39  3.000
 1R3  C60   C57  C54   113.01  3.000
 1R3  H602  C60  H601  106.03  3.000
 1R3  H602  C60  C63   109.40  3.000
 1R3  H601  C60  C63   109.26  3.000
 1R3  H602  C60  C57   109.26  3.000
 1R3  H601  C60  C57   109.36  3.000
 1R3  C63   C60  C57   113.27  3.000
 1R3  H632  C63  H631  106.00  3.000
 1R3  H632  C63  C66   109.40  3.000
 1R3  H631  C63  C66   109.29  3.000
 1R3  H632  C63  C60   109.31  3.000
 1R3  H631  C63  C60   109.30  3.000
 1R3  C66   C63  C60   113.28  3.000
 1R3  H662  C66  H661  105.95  3.000
 1R3  H662  C66  C69   109.31  3.000
 1R3  H661  C66  C69   109.21  3.000
 1R3  H662  C66  C63   109.33  3.000
 1R3  H661  C66  C63   109.37  3.000
 1R3  C69   C66  C63   113.39  3.000
 1R3  H692  C69  H691  105.99  3.000
 1R3  H692  C69  C72   109.66  3.000
 1R3  H691  C69  C72   109.46  3.000
 1R3  H692  C69  C66   109.27  3.000
 1R3  H691  C69  C66   109.29  3.000
 1R3  C72   C69  C66   112.94  3.000
 1R3  H723  C72  H722  107.61  3.000
 1R3  H723  C72  H721  107.47  3.000
 1R3  H722  C72  H721  107.59  3.000
 1R3  H723  C72  C69   111.27  3.000
 1R3  H722  C72  C69   111.63  3.000
 1R3  H721  C72  C69   111.07  3.000
 1R3  H2    O1   P02   113.82  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
 1R3  CONST_01  C26   N24  C22  C18   180.00   0.0  0
 1R3  CONST_02  C26   N24  C22  O23     0.00   0.0  0
 1R3  CONST_03  C36   N34  C32  C29   180.00   0.0  0
 1R3  CONST_04  C36   N34  C32  O33     0.00   0.0  0
 1R3  CONST_05  H241  N24  C22  C18     0.00   0.0  0
 1R3  CONST_06  H341  N34  C32  C29     0.00   0.0  0
 1R3  Var_01    C09   C06  O05  P02  -169.99  30.0  3
 1R3  Var_02    C10   C09  C06  O05   -61.01  30.0  3
 1R3  Var_03    O1    P02  O05  C06   178.85  30.0  1
 1R3  Var_04    C29   C26  N24  C22   139.69  30.0  3
 1R3  Var_05    C32   C29  C26  N24  -177.60  30.0  3
 1R3  Var_06    O33   C32  C29  C26    48.23  30.0  3
 1R3  Var_07    C39   C36  N34  C32    94.33  30.0  3
 1R3  Var_08    C42   C39  C36  N34   177.15  30.0  3
 1R3  Var_09    S45   C42  C39  C36   173.64  30.0  3
 1R3  Var_10    O46   S45  C42  C39    85.63  30.0  3
 1R3  Var_11    C51   C48  S45  C42   -91.84  30.0  3
 1R3  Var_12    C54   C51  C48  S45  -173.81  30.0  3
 1R3  Var_13    C57   C54  C51  C48  -176.56  30.0  3
 1R3  Var_14    C60   C57  C54  C51  -177.10  30.0  3
 1R3  Var_15    C63   C60  C57  C54  -178.57  30.0  3
 1R3  Var_16    C66   C63  C60  C57  -179.07  30.0  3
 1R3  Var_17    C69   C66  C63  C60  -179.57  30.0  3
 1R3  Var_18    C72   C69  C66  C63  -179.77  30.0  3
 1R3  Var_19    H101  C10  C09  C06    68.27  30.0  3
 1R3  Var_20    H141  C14  C09  C06    59.73  30.0  3
 1R3  Var_21    H721  C72  C69  C66    59.45  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
 1R3  chir_01  C18  C09  O20  C22  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
 1R3  plan-1  C18   0.020
 1R3  plan-1  C22   0.020
 1R3  plan-1  O23   0.020
 1R3  plan-1  N24   0.020
 1R3  plan-1  C26   0.020
 1R3  plan-1  H241  0.020
 1R3  plan-2  C29   0.020
 1R3  plan-2  C32   0.020
 1R3  plan-2  O33   0.020
 1R3  plan-2  N34   0.020
 1R3  plan-2  C36   0.020
 1R3  plan-2  H341  0.020

