# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Sep 22 00:41:11 2022
#   Inital geometry file: a 151 line input string
#   Ligand name: L-gamma-glutamyl-S-[(3S,4R)-1,4-dihydroxynonan-3-yl]-L-cysteinylglycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCC[C@@H](O)[C@H](CCO)SC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(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
 BOB  BOB  "(S)-2-amino-5-((R)-1-(carboxymethylamino)-3-((3S,4R)-1,4-dihydroxynonan-3-ylthio)-1-oxopropan-2-ylamino)-5-oxopentanoic acid"  ligand  66  31  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BOB
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
 BOB  C1    C  C     0   0.522   6.7189   2.7242  -0.7031
 BOB  N1    N  NH2   0  -0.776   5.4989   1.9953  -2.7364
 BOB  C2    C  C     0   0.569   0.7513  -2.5048  -0.3500
 BOB  N2    N  NH1   0  -0.641   1.3787  -0.1559  -0.1324
 BOB  C3    C  C     0   0.521   0.7971  -6.0106   0.7911
 BOB  N3    N  NH1   0  -0.645   0.7797  -3.6324   0.3697
 BOB  O11   O  O     0  -0.439   7.7977   2.5000  -1.1919
 BOB  O12   O  OH1   0  -0.593   6.5618   3.3145   0.4762
 BOB  O31   O  OH1   0  -0.584   0.7980  -7.2073   0.2316
 BOB  O32   O  O     0  -0.434   0.7969  -5.8134   1.9793
 BOB  C40   C  CH1   0  -0.396  -2.8553   0.8764   1.3986
 BOB  C42   C  CH1   0   0.067  -3.1493   1.6196   0.0872
 BOB  C43   C  CH2   0  -0.463  -4.6365   1.5876  -0.2604
 BOB  C44   C  CH2   0  -0.410  -4.9441   2.0643  -1.6747
 BOB  C45   C  CH2   0  -0.408  -6.4326   2.0074  -1.9956
 BOB  C46   C  CH2   0  -0.419  -6.7628   2.4376  -3.4194
 BOB  C47   C  CH3   0  -0.662  -8.2536   2.3782  -3.7231
 BOB  C54   C  CH2   0  -0.483  -3.4023   1.5762   2.6406
 BOB  C55   C  CH2   0  -0.131  -3.4272   0.6734   3.8612
 BOB  O56   O  OH1   0  -0.674  -4.0212   1.3828   4.9273
 BOB  O60   O  OH1   0  -0.663  -2.6232   2.9259   0.0926
 BOB  CA1   C  CH1   0  -0.210   5.3860   2.3610  -1.3465
 BOB  CA2   C  CH1   0  -0.183   0.6367  -1.2227   0.4810
 BOB  CA3   C  CH2   0  -0.370   0.8021  -4.9257  -0.2542
 BOB  CB1   C  CH2   0  -0.434   4.7270   1.2332  -0.5406
 BOB  CB2   C  CH2   0  -0.585  -0.8401  -0.8541   0.5725
 BOB  CD1   C  C     0   0.576   2.7043  -0.2546  -0.3367
 BOB  OE1   O  O     0  -0.496   3.3354  -1.2354   0.0321
 BOB  CG1   C  CH2   0  -0.573   3.3381   0.9039  -1.0679
 BOB  SG2   S  S2    0  -0.000  -1.0554   0.6241   1.6060
 BOB  HN1   H  HNH2  0   0.357   5.8496   2.7721  -3.2814
 BOB  HN1A  H  HNH2  0   0.345   6.1641   1.2404  -2.8504
 BOB  HN2   H  HNH1  0   0.403   0.8837   0.6617  -0.4520
 BOB  HN3   H  HNH1  0   0.408   0.8276  -3.5888   1.3764
 BOB  HO12  H  HOH1  0   0.482   7.4257   3.5047   0.8720
 BOB  HO31  H  HOH1  0   0.490   0.8018  -7.8984   0.9112
 BOB  H40   H  HCH1  0   0.273  -3.3020  -0.1206   1.3257
 BOB  H42   H  HCH1  0   0.233  -2.6167   1.0931  -0.7127
 BOB  H43   H  HCH2  0   0.228  -4.9954   0.5606  -0.1424
 BOB  H43A  H  HCH2  0   0.224  -5.2061   2.1901   0.4564
 BOB  H44   H  HCH2  0   0.215  -4.5826   3.0875  -1.8125
 BOB  H44A  H  HCH2  0   0.212  -4.3944   1.4449  -2.3914
 BOB  H45   H  HCH2  0   0.207  -6.8006   0.9883  -1.8321
 BOB  H45A  H  HCH2  0   0.208  -6.9797   2.6425  -1.2902
 BOB  H46   H  HCH2  0   0.210  -6.3953   3.4549  -3.5859
 BOB  H46A  H  HCH2  0   0.211  -6.2205   1.8007  -4.1250
 BOB  H47   H  HCH3  0   0.215  -8.6452   1.3692  -3.5796
 BOB  H47A  H  HCH3  0   0.216  -8.8169   3.0453  -3.0679
 BOB  H47B  H  HCH3  0   0.226  -8.4654   2.6713  -4.7519
 BOB  H54   H  HCH2  0   0.242  -2.8238   2.4780   2.8628
 BOB  H54A  H  HCH2  0   0.254  -4.4267   1.9022   2.4380
 BOB  H55   H  HCH2  0   0.191  -3.9938  -0.2360   3.6173
 BOB  H55A  H  HCH2  0   0.199  -2.4088   0.3555   4.1104
 BOB  HO56  H  HOH1  0   0.454  -3.9666   0.8364   5.7162
 BOB  HO60  H  HOH1  0   0.446  -3.1952   3.4851   0.6287
 BOB  HA1   H  HCH1  0   0.271   4.7444   3.2462  -1.2786
 BOB  HA2   H  HCH1  0   0.284   1.0152  -1.4092   1.4921
 BOB  HA3   H  HCH2  0   0.293   1.6892  -5.0517  -0.8828
 BOB  HA3A  H  HCH2  0   0.293  -0.0628  -5.0644  -0.9094
 BOB  HB1   H  HCH2  0   0.243   5.3619   0.3445  -0.5801
 BOB  HB1A  H  HCH2  0   0.254   4.6583   1.5252   0.5085
 BOB  HB2   H  HCH2  0   0.281  -1.2415  -0.6714  -0.4269
 BOB  HB2A  H  HCH2  0   0.297  -1.3921  -1.6859   1.0113
 BOB  HG1   H  HCH2  0   0.254   2.6964   1.7871  -1.0165
 BOB  HG1A  H  HCH2  0   0.280   3.4012   0.6320  -2.1246
 BOB  O2    O  O     0  -0.484   0.7494  -2.4845  -1.5686

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
 BOB  O11  C1    double  1.205  0.020  1.205
 BOB  CA1  C1    single  1.524  0.020  1.524
 BOB  C1   O12   single  1.328  0.020  1.328
 BOB  N1   CA1   single  1.442  0.020  1.442
 BOB  N1   HN1   single  0.890  0.020  1.040
 BOB  N1   HN1A  single  0.890  0.020  1.040
 BOB  CA2  C2    single  1.532  0.020  1.532
 BOB  C2   N3    single  1.338  0.020  1.338
 BOB  C2   O2    double  1.219  0.020  1.219
 BOB  CD1  N2    single  1.345  0.020  1.345
 BOB  N2   CA2   single  1.437  0.020  1.437
 BOB  N2   HN2   single  0.860  0.020  1.020
 BOB  O32  C3    double  1.204  0.020  1.204
 BOB  C3   CA3   single  1.507  0.020  1.507
 BOB  C3   O31   single  1.321  0.020  1.321
 BOB  N3   CA3   single  1.436  0.020  1.436
 BOB  N3   HN3   single  0.860  0.020  1.020
 BOB  O12  HO12  single  0.850  0.020  0.980
 BOB  O31  HO31  single  0.850  0.020  0.980
 BOB  C42  C40   single  1.536  0.020  1.536
 BOB  C40  SG2   single  1.829  0.020  1.829
 BOB  C40  C54   single  1.527  0.020  1.527
 BOB  C40  H40   single  0.970  0.020  1.090
 BOB  C42  O60   single  1.408  0.020  1.408
 BOB  C42  C43   single  1.528  0.020  1.528
 BOB  C42  H42   single  0.970  0.020  1.090
 BOB  C43  C44   single  1.524  0.020  1.524
 BOB  C43  H43   single  0.970  0.020  1.090
 BOB  C43  H43A  single  0.970  0.020  1.090
 BOB  C44  C45   single  1.524  0.020  1.524
 BOB  C44  H44   single  0.970  0.020  1.090
 BOB  C44  H44A  single  0.970  0.020  1.090
 BOB  C45  C46   single  1.524  0.020  1.524
 BOB  C45  H45   single  0.970  0.020  1.090
 BOB  C45  H45A  single  0.970  0.020  1.090
 BOB  C47  C46   single  1.523  0.020  1.523
 BOB  C46  H46   single  0.970  0.020  1.090
 BOB  C46  H46A  single  0.970  0.020  1.090
 BOB  C47  H47   single  0.970  0.020  1.090
 BOB  C47  H47A  single  0.970  0.020  1.090
 BOB  C47  H47B  single  0.970  0.020  1.090
 BOB  C55  C54   single  1.518  0.020  1.518
 BOB  C54  H54   single  0.970  0.020  1.090
 BOB  C54  H54A  single  0.970  0.020  1.090
 BOB  C55  O56   single  1.412  0.020  1.412
 BOB  C55  H55   single  0.970  0.020  1.090
 BOB  C55  H55A  single  0.970  0.020  1.090
 BOB  O56  HO56  single  0.850  0.020  0.980
 BOB  O60  HO60  single  0.850  0.020  0.980
 BOB  CA1  CB1   single  1.535  0.020  1.535
 BOB  CA1  HA1   single  0.970  0.020  1.090
 BOB  CA2  CB2   single  1.525  0.020  1.525
 BOB  CA2  HA2   single  0.970  0.020  1.090
 BOB  CA3  HA3   single  0.970  0.020  1.090
 BOB  CA3  HA3A  single  0.970  0.020  1.090
 BOB  CB1  CG1   single  1.522  0.020  1.522
 BOB  CB1  HB1   single  0.970  0.020  1.090
 BOB  CB1  HB1A  single  0.970  0.020  1.090
 BOB  SG2  CB2   single  1.816  0.020  1.816
 BOB  CB2  HB2   single  0.970  0.020  1.090
 BOB  CB2  HB2A  single  0.970  0.020  1.090
 BOB  OE1  CD1   double  1.223  0.020  1.223
 BOB  CG1  CD1   single  1.509  0.020  1.509
 BOB  CG1  HG1   single  0.970  0.020  1.090
 BOB  CG1  HG1A  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
 BOB  CA1   C1   O12   112.17  3.000
 BOB  O12   C1   O11   123.27  3.000
 BOB  CA1   C1   O11   124.56  3.000
 BOB  HN1A  N1   HN1   106.50  3.000
 BOB  HN1A  N1   CA1   110.43  3.000
 BOB  HN1   N1   CA1   110.60  3.000
 BOB  CA2   C2   N3    114.52  3.000
 BOB  N3    C2   O2    123.50  3.000
 BOB  CA2   C2   O2    121.88  3.000
 BOB  HN2   N2   CD1   119.70  3.000
 BOB  HN2   N2   CA2   118.95  3.000
 BOB  CD1   N2   CA2   121.29  3.000
 BOB  CA3   C3   O32   124.51  3.000
 BOB  CA3   C3   O31   111.01  3.000
 BOB  O32   C3   O31   124.48  3.000
 BOB  HN3   N3   CA3   118.14  3.000
 BOB  HN3   N3   C2    120.09  3.000
 BOB  CA3   N3   C2    121.71  3.000
 BOB  HO12  O12  C1    110.15  3.000
 BOB  HO31  O31  C3    110.43  3.000
 BOB  H40   C40  SG2   106.46  3.000
 BOB  H40   C40  C54   108.99  3.000
 BOB  SG2   C40  C54   108.87  3.000
 BOB  H40   C40  C42   107.80  3.000
 BOB  C54   C40  C42   113.84  3.000
 BOB  SG2   C40  C42   110.60  3.000
 BOB  H42   C42  O60   105.48  3.000
 BOB  H42   C42  C43   107.28  3.000
 BOB  O60   C42  C43   112.58  3.000
 BOB  H42   C42  C40   107.33  3.000
 BOB  C43   C42  C40   111.75  3.000
 BOB  O60   C42  C40   111.97  3.000
 BOB  H43A  C43  H43   105.96  3.000
 BOB  H43A  C43  C44   109.28  3.000
 BOB  H43   C43  C44   109.12  3.000
 BOB  H43A  C43  C42   110.22  3.000
 BOB  H43   C43  C42   108.32  3.000
 BOB  C44   C43  C42   113.65  3.000
 BOB  H44A  C44  H44   106.30  3.000
 BOB  H44A  C44  C45   109.36  3.000
 BOB  H44   C44  C45   109.35  3.000
 BOB  H44A  C44  C43   109.21  3.000
 BOB  H44   C44  C43   110.05  3.000
 BOB  C45   C44  C43   112.39  3.000
 BOB  H45A  C45  H45   105.98  3.000
 BOB  H45A  C45  C46   109.26  3.000
 BOB  H45   C45  C46   109.22  3.000
 BOB  H45A  C45  C44   109.30  3.000
 BOB  H45   C45  C44   109.35  3.000
 BOB  C46   C45  C44   113.45  3.000
 BOB  H46A  C46  H46   106.05  3.000
 BOB  H46A  C46  C47   109.50  3.000
 BOB  H46   C46  C47   109.55  3.000
 BOB  H46A  C46  C45   109.32  3.000
 BOB  H46   C46  C45   109.38  3.000
 BOB  C47   C46  C45   112.80  3.000
 BOB  H47B  C47  H47A  107.57  3.000
 BOB  H47B  C47  H47   107.62  3.000
 BOB  H47A  C47  H47   107.51  3.000
 BOB  H47B  C47  C46   111.59  3.000
 BOB  H47A  C47  C46   111.20  3.000
 BOB  H47   C47  C46   111.16  3.000
 BOB  H54A  C54  H54   106.68  3.000
 BOB  H54A  C54  C55   108.10  3.000
 BOB  H54   C54  C55   109.60  3.000
 BOB  H54A  C54  C40   108.75  3.000
 BOB  H54   C54  C40   110.71  3.000
 BOB  C55   C54  C40   112.79  3.000
 BOB  H55A  C55  H55   106.83  3.000
 BOB  H55A  C55  O56   111.42  3.000
 BOB  H55   C55  O56   111.51  3.000
 BOB  H55A  C55  C54   109.88  3.000
 BOB  H55   C55  C54   108.79  3.000
 BOB  O56   C55  C54   108.38  3.000
 BOB  HO56  O56  C55   108.07  3.000
 BOB  HO60  O60  C42   108.60  3.000
 BOB  HA1   CA1  CB1   108.04  3.000
 BOB  HA1   CA1  N1    108.10  3.000
 BOB  CB1   CA1  N1    110.70  3.000
 BOB  HA1   CA1  C1    107.07  3.000
 BOB  CB1   CA1  C1    109.21  3.000
 BOB  N1    CA1  C1    113.52  3.000
 BOB  HA2   CA2  CB2   108.68  3.000
 BOB  HA2   CA2  N2    109.99  3.000
 BOB  CB2   CA2  N2    110.26  3.000
 BOB  HA2   CA2  C2    109.40  3.000
 BOB  CB2   CA2  C2    107.90  3.000
 BOB  N2    CA2  C2    110.56  3.000
 BOB  HA3A  CA3  HA3   106.39  3.000
 BOB  HA3A  CA3  N3    111.23  3.000
 BOB  HA3   CA3  N3    111.46  3.000
 BOB  HA3A  CA3  C3    108.77  3.000
 BOB  HA3   CA3  C3    108.56  3.000
 BOB  N3    CA3  C3    110.31  3.000
 BOB  HB1A  CB1  HB1   106.79  3.000
 BOB  HB1A  CB1  CG1   109.49  3.000
 BOB  HB1   CB1  CG1   109.99  3.000
 BOB  HB1A  CB1  CA1   109.59  3.000
 BOB  HB1   CB1  CA1   109.21  3.000
 BOB  CG1   CB1  CA1   111.65  3.000
 BOB  HB2A  CB2  HB2   108.04  3.000
 BOB  HB2A  CB2  SG2   109.38  3.000
 BOB  HB2   CB2  SG2   109.93  3.000
 BOB  HB2A  CB2  CA2   109.27  3.000
 BOB  HB2   CB2  CA2   109.96  3.000
 BOB  SG2   CB2  CA2   110.22  3.000
 BOB  CG1   CD1  OE1   123.01  3.000
 BOB  CG1   CD1  N2    115.54  3.000
 BOB  OE1   CD1  N2    121.44  3.000
 BOB  HG1A  CG1  HG1   106.29  3.000
 BOB  HG1A  CG1  CD1   107.56  3.000
 BOB  HG1   CG1  CD1   110.54  3.000
 BOB  HG1A  CG1  CB1   109.64  3.000
 BOB  HG1   CG1  CB1   110.16  3.000
 BOB  CD1   CG1  CB1   112.42  3.000
 BOB  CB2   SG2  C40    99.46  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
 BOB  CONST_01  CA3   N3   C2   O2      0.00   0.0  0
 BOB  CONST_02  CA3   N3   C2   CA2   180.00   0.0  0
 BOB  CONST_03  OE1   CD1  N2   CA2     0.00   0.0  0
 BOB  CONST_04  CG1   CD1  N2   CA2   180.00   0.0  0
 BOB  CONST_05  HN3   N3   C2   O2    180.00   0.0  0
 BOB  CONST_06  HN3   N3   C2   CA2     0.00   0.0  0
 BOB  CONST_07  HN2   N2   CD1  OE1   180.00   0.0  0
 BOB  CONST_08  HN2   N2   CD1  CG1     0.00   0.0  0
 BOB  CONST_09  HO12  O12  C1   O11     0.00   0.0  0
 BOB  CONST_10  HO31  O31  C3   O32     0.00   0.0  0
 BOB  CONST_11  HO12  O12  C1   CA1   180.00   0.0  0
 BOB  CONST_12  HO31  O31  C3   CA3   180.00   0.0  0
 BOB  Var_01    C3    CA3  N3   C2   -178.59  30.0  3
 BOB  Var_02    CB1   CG1  CD1  N2    143.06  30.0  2
 BOB  Var_03    O32   C3   CA3  N3     -1.14  30.0  1
 BOB  Var_04    O31   C3   CA3  N3    179.09  30.0  1
 BOB  Var_05    CA2   CB2  SG2  C40   175.42  30.0  3
 BOB  Var_06    O56   C55  C54  C40  -176.46  30.0  1
 BOB  Var_07    C45   C44  C43  C42   179.42  30.0  3
 BOB  Var_08    C46   C45  C44  C43  -178.19  30.0  3
 BOB  Var_09    C47   C46  C45  C44  -179.87  30.0  3
 BOB  Var_10    CD1   CG1  CB1  CA1   176.83  30.0  3
 BOB  Var_11    OE1   CD1  CG1  CB1   -38.13  30.0  3
 BOB  Var_12    HA3   CA3  N3   C2     60.75  30.0  3
 BOB  Var_13    HA3A  CA3  N3   C2    -57.81  30.0  3
 BOB  Var_14    HG1   CG1  CD1  N2     19.50  30.0  2
 BOB  Var_15    HG1A  CG1  CD1  N2    -96.14  30.0  2
 BOB  Var_16    HN3   N3   CA3  C3      4.09  30.0  1
 BOB  Var_17    HA3   CA3  C3   O31   -58.52  30.0  3
 BOB  Var_18    HA3A  CA3  C3   O31    56.85  30.0  3
 BOB  Var_19    HA3   CA3  C3   O32   121.25  30.0  3
 BOB  Var_20    HA3A  CA3  C3   O32  -123.38  30.0  3
 BOB  Var_21    HB2   CB2  SG2  C40    54.06  30.0  3
 BOB  Var_22    HB2A  CB2  SG2  C40   -64.42  30.0  3
 BOB  Var_23    H55   C55  C54  C40   -55.06  30.0  1
 BOB  Var_24    H55A  C55  C54  C40    61.57  30.0  1
 BOB  Var_25    H44   C44  C43  C42   -58.46  30.0  3
 BOB  Var_26    H44A  C44  C43  C42    57.88  30.0  3
 BOB  Var_27    H45   C45  C44  C43   -56.00  30.0  3
 BOB  Var_28    H45A  C45  C44  C43    59.61  30.0  3
 BOB  Var_29    H46   C46  C45  C44   -57.68  30.0  3
 BOB  Var_30    H46A  C46  C45  C44    58.05  30.0  3
 BOB  Var_31    H43   C43  C44  C45    58.42  30.0  1
 BOB  Var_32    H43A  C43  C44  C45   -57.01  30.0  1
 BOB  Var_33    H47   C47  C46  C45   -58.75  30.0  3
 BOB  Var_34    H47A  C47  C46  C45    60.99  30.0  3
 BOB  Var_35    H47B  C47  C46  C45  -178.90  30.0  3
 BOB  Var_36    H44   C44  C45  C46    59.29  30.0  1
 BOB  Var_37    H44A  C44  C45  C46   -56.72  30.0  1
 BOB  Var_38    H45   C45  C46  C47    57.87  30.0  1
 BOB  Var_39    H45A  C45  C46  C47   -57.64  30.0  1
 BOB  Var_40    H54   C54  C55  O56    59.71  30.0  3
 BOB  Var_41    H54A  C54  C55  O56   -56.19  30.0  3
 BOB  Var_42    HG1   CG1  CB1  CA1   -59.40  30.0  3
 BOB  Var_43    HG1A  CG1  CB1  CA1    57.24  30.0  3
 BOB  Var_44    HB1   CB1  CG1  CD1    55.42  30.0  1
 BOB  Var_45    HB1A  CB1  CG1  CD1   -61.63  30.0  1
 BOB  Var_46    HG1   CG1  CD1  OE1  -161.70  30.0  2
 BOB  Var_47    HG1A  CG1  CD1  OE1    82.66  30.0  2

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
 BOB  chir_01  C40  C42  SG2  C54  negativ
 BOB  chir_02  C42  O60  C40  C43  negativ
 BOB  chir_03  CA1  C1   N1   CB1  negativ
 BOB  chir_04  CA2  N2   C2   CB2  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
 BOB  plan-1  C2    0.020
 BOB  plan-1  N3    0.020
 BOB  plan-1  CA2   0.020
 BOB  plan-1  CA3   0.020
 BOB  plan-1  HN3   0.020
 BOB  plan-1  O2    0.020
 BOB  plan-2  N2    0.020
 BOB  plan-2  CA2   0.020
 BOB  plan-2  CD1   0.020
 BOB  plan-2  OE1   0.020
 BOB  plan-2  CG1   0.020
 BOB  plan-2  HN2   0.020
 BOB  plan-3  C1    0.020
 BOB  plan-3  O11   0.020
 BOB  plan-3  O12   0.020
 BOB  plan-3  CA1   0.020
 BOB  plan-3  HO12  0.020
 BOB  plan-4  C3    0.020
 BOB  plan-4  O31   0.020
 BOB  plan-4  O32   0.020
 BOB  plan-4  CA3   0.020
 BOB  plan-4  HO31  0.020

