# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 13:39:45 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: (2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclobutylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CC[C@H]1COc2c(O1)ccc(CN(CC=C)Cc3ccccc3C(=O)NCC4CCC4)c2C(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
 2SS  2SS  '(2S)-2-(2-carboxyethyl)-6-{[{2-[(cyclobutylmethyl)carbamoyl]benzyl}(prop-2-en-1-yl)amino]methyl}-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid'  ligand  72  38  .  2021-08-04  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2SS
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
 2SS  C1    C  CR16  0  -0.256  -5.1407   3.1793  -1.3459
 2SS  C2    C  CR16  0  -0.247  -5.8770   2.0853  -1.7709
 2SS  C3    C  CR16  0  -0.264  -3.7877   3.0283  -1.0766
 2SS  C4    C  CR16  0  -0.299  -5.2557   0.8511  -1.9069
 2SS  C5    C  CR16  0  -0.327  -0.1676  -2.3949  -1.9188
 2SS  C6    C  CR16  0  -0.353   1.1821  -2.0937  -2.0170
 2SS  C7    C  CR6   0  -0.078  -3.1604   1.7938  -1.2273
 2SS  C8    C  CR6   0  -0.165  -0.1702  -1.7132   0.3719
 2SS  C9    C  CR6   0   0.110  -3.9015   0.6792  -1.6368
 2SS  C10   C  CR6   0   0.136  -0.8603  -2.2267  -0.7276
 2SS  C11   C  CR6   0   0.316   1.8676  -1.6050  -0.9179
 2SS  C12   C  CR6   0   0.352   1.1825  -1.4138   0.2842
 2SS  C14   C  C1    0  -0.155  -4.3216  -2.0388   1.6083
 2SS  C15   C  C     0   0.503  -1.6702   1.7457  -1.0685
 2SS  C17   C  C     0   0.555   7.4579  -0.8082  -1.2563
 2SS  C18   C  C     0  -0.451   1.4739   4.7696   2.4915
 2SS  C19   C  C     0  -0.439   1.9120   3.3588   2.0522
 2SS  C20   C  C     0  -0.433   0.1947   4.5920   1.6511
 2SS  C21   C  CH2   0  -0.199   3.0695  -0.3517   1.1515
 2SS  C22   C  C     0  -0.280   0.4494   3.0706   1.6619
 2SS  C23   C  CH1   0  -0.012   3.8955  -1.1877   0.1962
 2SS  C24   C  CH2   0  -0.386  -3.2995  -0.6973  -1.7445
 2SS  C25   C  CH2   0  -0.418  -2.3261  -2.5557  -0.6287
 2SS  C26   C  CH2   0  -0.341  -4.4260  -1.6484   0.1651
 2SS  C28   C  CH2   0  -0.250   0.2083   2.2879   0.3942
 2SS  C29   C  CH2   0  -0.460   5.2334  -0.5428  -0.1006
 2SS  N30   N  NH1   0  -0.621  -1.2045   2.2394   0.0871
 2SS  N31   N  NT    0  -0.389  -3.1358  -1.3559  -0.4519
 2SS  O32   O  OH1   0  -0.556  -1.0196  -0.3135   2.0610
 2SS  O33   O  OH1   0  -0.596   8.1967  -1.5849  -2.0420
 2SS  O34   O  O     0  -0.483  -0.9418   1.3662  -1.9747
 2SS  O35   O  O     0  -0.436  -1.1580  -2.5155   2.3757
 2SS  O36   O  O     0  -0.444   7.8516   0.2398  -0.8086
 2SS  O37   O  O2    0  -0.480   1.8129  -0.9630   1.3936
 2SS  O38   O  O2    0  -0.487   3.1880  -1.3333  -1.0325
 2SS  H1    H  HCR6  0   0.260  -5.6090   4.1484  -1.2340
 2SS  H2    H  HCR6  0   0.259  -6.9314   2.1879  -1.9923
 2SS  H3    H  HCR6  0   0.259  -3.2088   3.8909  -0.7705
 2SS  H4    H  HCR6  0   0.258  -5.8380  -0.0057  -2.2266
 2SS  H5    H  HCR6  0   0.255  -0.6868  -2.7805  -2.7872
 2SS  H6    H  HCR6  0   0.267   1.7132  -2.2416  -2.9491
 2SS  H241  H  HCH2  0   0.216  -3.9281  -1.3048  -2.4175
 2SS  H242  H  HCH2  0   0.275  -2.3166  -0.6321  -2.2094
 2SS  H251  H  HCH2  0   0.234  -2.6357  -3.1231  -1.5206
 2SS  H252  H  HCH2  0   0.266  -2.4865  -3.2247   0.2169
 2SS  H131  H  H     0   0.235  -4.6932  -1.6022   3.6364
 2SS  H132  H  H     0   0.230  -5.2403  -0.3244   2.4243
 2SS  H14   H  H     0   0.243  -3.8691  -2.9963   1.8427
 2SS  H261  H  HCH2  0   0.203  -4.9640  -2.4349  -0.3935
 2SS  H262  H  HCH2  0   0.252  -5.0436  -0.7523   0.1046
 2SS  H30   H  HNH1  0   0.396  -1.8524   2.3472   0.8510
 2SS  H32   H  HOH1  0   0.479  -1.4690  -0.2814   2.9194
 2SS  H271  H  HCH2  0   0.289   5.6182  -1.5680  -1.9745
 2SS  H272  H  HCH2  0   0.284   6.2398  -2.3967  -0.5724
 2SS  H33   H  HOH1  0   0.479   9.0665  -1.1822  -2.1832
 2SS  H181  H  H     0   0.226   1.2549   4.8104   3.5592
 2SS  H182  H  H     0   0.229   2.1311   5.6028   2.2424
 2SS  H191  H  H     0   0.222   2.5596   3.3928   1.1727
 2SS  H192  H  H     0   0.232   2.3763   2.7111   2.7964
 2SS  H201  H  H     0   0.231  -0.7449   4.9570   2.0662
 2SS  H202  H  H     0   0.222   0.3123   5.0019   0.6453
 2SS  H22   H  H     0   0.238  -0.0750   2.5978   2.4984
 2SS  H211  H  HCH2  0   0.266   3.5701  -0.2659   2.1146
 2SS  H212  H  HCH2  0   0.235   2.9272   0.6568   0.7451
 2SS  H23   H  HCH1  0   0.253   4.0514  -2.1823   0.6366
 2SS  H281  H  HCH2  0   0.226   0.7398   2.7601  -0.4353
 2SS  H282  H  HCH2  0   0.250   0.6053   1.2762   0.4985
 2SS  H291  H  HCH2  0   0.250   5.0715   0.4438  -0.5420
 2SS  H292  H  HCH2  0   0.255   5.7418  -0.3821   0.8525
 2SS  C16   C  C     0   0.471  -0.8395  -1.5684   1.6999
 2SS  C13   C  C2    0  -0.526  -4.7720  -1.2856   2.6042
 2SS  C27   C  CH2   0  -0.585   6.0995  -1.4020  -1.0072

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
 2SS  C1   C2    aromatic  1.385  0.020  1.385
 2SS  C1   C3    aromatic  1.388  0.020  1.388
 2SS  C2   C4    aromatic  1.388  0.020  1.388
 2SS  C3   C7    aromatic  1.393  0.020  1.393
 2SS  C4   C9    aromatic  1.392  0.020  1.392
 2SS  C5   C6    aromatic  1.386  0.020  1.386
 2SS  C5   C10   aromatic  1.388  0.020  1.388
 2SS  C6   C11   aromatic  1.385  0.020  1.385
 2SS  C7   C9    aromatic  1.400  0.020  1.400
 2SS  C7   C15   single    1.499  0.020  1.499
 2SS  C8   C10   aromatic  1.396  0.020  1.396
 2SS  C8   C12   aromatic  1.388  0.020  1.388
 2SS  C8   C16   single    1.494  0.020  1.494
 2SS  C9   C24   single    1.506  0.020  1.506
 2SS  C10  C25   single    1.506  0.020  1.506
 2SS  C11  C12   aromatic  1.397  0.020  1.397
 2SS  C11  O38   single    1.353  0.020  1.353
 2SS  C12  O37   single    1.353  0.020  1.353
 2SS  C13  C14   double    1.327  0.020  1.327
 2SS  C14  C26   single    1.499  0.020  1.499
 2SS  C15  N30   single    1.340  0.020  1.340
 2SS  C15  O34   double    1.223  0.020  1.223
 2SS  C16  O32   single    1.318  0.020  1.318
 2SS  C16  O35   double    1.206  0.020  1.206
 2SS  C17  C27   single    1.503  0.020  1.503
 2SS  C17  O33   single    1.329  0.020  1.329
 2SS  C17  O36   double    1.206  0.020  1.206
 2SS  C18  C19   single    1.541  0.020  1.541
 2SS  C18  C20   single    1.541  0.020  1.541
 2SS  C19  C22   single    1.541  0.020  1.541
 2SS  C20  C22   single    1.543  0.020  1.543
 2SS  C21  C23   single    1.515  0.020  1.515
 2SS  C21  O37   single    1.418  0.020  1.418
 2SS  C22  C28   single    1.509  0.020  1.509
 2SS  C23  C29   single    1.515  0.020  1.515
 2SS  C23  O38   single    1.425  0.020  1.425
 2SS  C24  N31   single    1.460  0.020  1.460
 2SS  C25  N31   single    1.458  0.020  1.458
 2SS  C26  N31   single    1.460  0.020  1.460
 2SS  C27  C29   single    1.520  0.020  1.520
 2SS  C28  N30   single    1.447  0.020  1.447
 2SS  C1   H1    single    0.930  0.020  1.080
 2SS  C2   H2    single    0.930  0.020  1.080
 2SS  C3   H3    single    0.930  0.020  1.080
 2SS  C4   H4    single    0.930  0.020  1.080
 2SS  C5   H5    single    0.930  0.020  1.080
 2SS  C6   H6    single    0.930  0.020  1.080
 2SS  C24  H241  single    0.970  0.020  1.090
 2SS  C24  H242  single    0.970  0.020  1.090
 2SS  C25  H251  single    0.970  0.020  1.090
 2SS  C25  H252  single    0.970  0.020  1.090
 2SS  C13  H131  single    0.930  0.020  1.080
 2SS  C13  H132  single    0.930  0.020  1.080
 2SS  C14  H14   single    0.930  0.020  1.080
 2SS  C26  H261  single    0.970  0.020  1.090
 2SS  C26  H262  single    0.970  0.020  1.090
 2SS  N30  H30   single    0.860  0.020  1.020
 2SS  O32  H32   single    0.850  0.020  0.980
 2SS  C27  H271  single    0.970  0.020  1.090
 2SS  C27  H272  single    0.970  0.020  1.090
 2SS  O33  H33   single    0.850  0.020  0.980
 2SS  C18  H181  single    0.970  0.020  1.090
 2SS  C18  H182  single    0.970  0.020  1.090
 2SS  C19  H191  single    0.970  0.020  1.090
 2SS  C19  H192  single    0.970  0.020  1.090
 2SS  C20  H201  single    0.970  0.020  1.090
 2SS  C20  H202  single    0.970  0.020  1.090
 2SS  C22  H22   single    0.970  0.020  1.090
 2SS  C21  H211  single    0.970  0.020  1.090
 2SS  C21  H212  single    0.970  0.020  1.090
 2SS  C23  H23   single    0.970  0.020  1.090
 2SS  C28  H281  single    0.970  0.020  1.090
 2SS  C28  H282  single    0.970  0.020  1.090
 2SS  C29  H291  single    0.970  0.020  1.090
 2SS  C29  H292  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
 2SS  H1    C1   C3    119.95  3.000
 2SS  H1    C1   C2    120.59  3.000
 2SS  C3    C1   C2    119.45  3.000
 2SS  H2    C2   C4    120.01  3.000
 2SS  H2    C2   C1    120.38  3.000
 2SS  C4    C2   C1    119.61  3.000
 2SS  H3    C3   C7    119.72  3.000
 2SS  H3    C3   C1    119.29  3.000
 2SS  C7    C3   C1    120.96  3.000
 2SS  H4    C4   C9    118.83  3.000
 2SS  H4    C4   C2    119.41  3.000
 2SS  C9    C4   C2    121.75  3.000
 2SS  H5    C5   C10   119.48  3.000
 2SS  H5    C5   C6    119.17  3.000
 2SS  C10   C5   C6    121.35  3.000
 2SS  H6    C6   C11   119.25  3.000
 2SS  H6    C6   C5    120.58  3.000
 2SS  C11   C6   C5    120.16  3.000
 2SS  C15   C7   C9    122.12  3.000
 2SS  C15   C7   C3    117.68  3.000
 2SS  C9    C7   C3    119.93  3.000
 2SS  C16   C8   C12   118.15  3.000
 2SS  C16   C8   C10   120.94  3.000
 2SS  C12   C8   C10   120.75  3.000
 2SS  C24   C9   C7    122.48  3.000
 2SS  C24   C9   C4    119.21  3.000
 2SS  C7    C9   C4    118.27  3.000
 2SS  C25   C10  C8    120.66  3.000
 2SS  C25   C10  C5    121.04  3.000
 2SS  C8    C10  C5    118.28  3.000
 2SS  O38   C11  C12   121.61  3.000
 2SS  O38   C11  C6    119.13  3.000
 2SS  C12   C11  C6    119.25  3.000
 2SS  O37   C12  C11   121.51  3.000
 2SS  O37   C12  C8    118.29  3.000
 2SS  C11   C12  C8    120.19  3.000
 2SS  H14   C14  C26   117.84  3.000
 2SS  H14   C14  C13   118.71  3.000
 2SS  C26   C14  C13   123.44  3.000
 2SS  O34   C15  N30   123.11  3.000
 2SS  O34   C15  C7    121.56  3.000
 2SS  N30   C15  C7    115.15  3.000
 2SS  O36   C17  O33   123.09  3.000
 2SS  O36   C17  C27   125.23  3.000
 2SS  O33   C17  C27   111.68  3.000
 2SS  H182  C18  H181  108.43  3.000
 2SS  H182  C18  C20   117.65  3.000
 2SS  H181  C18  C20   111.81  3.000
 2SS  H182  C18  C19   117.59  3.000
 2SS  H181  C18  C19   111.73  3.000
 2SS  C20   C18  C19    88.57  3.000
 2SS  H192  C19  H191  108.39  3.000
 2SS  H192  C19  C22   117.77  3.000
 2SS  H191  C19  C22   111.37  3.000
 2SS  H192  C19  C18   118.05  3.000
 2SS  H191  C19  C18   111.68  3.000
 2SS  C22   C19  C18    88.49  3.000
 2SS  H202  C20  H201  108.52  3.000
 2SS  H202  C20  C22   111.02  3.000
 2SS  H201  C20  C22   118.03  3.000
 2SS  H202  C20  C18   111.68  3.000
 2SS  H201  C20  C18   117.99  3.000
 2SS  C22   C20  C18    88.44  3.000
 2SS  H212  C21  H211  108.36  3.000
 2SS  H212  C21  O37   110.16  3.000
 2SS  H211  C21  O37   106.88  3.000
 2SS  H212  C21  C23   110.17  3.000
 2SS  H211  C21  C23   110.52  3.000
 2SS  O37   C21  C23   110.67  3.000
 2SS  H22   C22  C28   109.96  3.000
 2SS  H22   C22  C20   110.62  3.000
 2SS  C28   C22  C20   118.63  3.000
 2SS  H22   C22  C19   109.99  3.000
 2SS  C28   C22  C19   117.48  3.000
 2SS  C20   C22  C19    88.51  3.000
 2SS  H23   C23  O38   108.88  3.000
 2SS  H23   C23  C29   109.80  3.000
 2SS  O38   C23  C29   108.24  3.000
 2SS  H23   C23  C21   108.92  3.000
 2SS  O38   C23  C21   109.23  3.000
 2SS  C29   C23  C21   111.73  3.000
 2SS  H242  C24  H241  106.66  3.000
 2SS  H242  C24  N31   107.68  3.000
 2SS  H241  C24  N31   110.83  3.000
 2SS  H242  C24  C9    109.66  3.000
 2SS  H241  C24  C9    108.60  3.000
 2SS  N31   C24  C9    113.19  3.000
 2SS  H252  C25  H251  105.70  3.000
 2SS  H252  C25  N31   109.22  3.000
 2SS  H251  C25  N31   111.47  3.000
 2SS  H252  C25  C10   109.16  3.000
 2SS  H251  C25  C10   109.45  3.000
 2SS  N31   C25  C10   111.64  3.000
 2SS  H262  C26  H261  106.34  3.000
 2SS  H262  C26  N31   108.21  3.000
 2SS  H261  C26  N31   111.06  3.000
 2SS  H262  C26  C14   107.88  3.000
 2SS  H261  C26  C14   109.60  3.000
 2SS  N31   C26  C14   113.44  3.000
 2SS  H282  C28  H281  107.22  3.000
 2SS  H282  C28  N30   110.14  3.000
 2SS  H281  C28  N30   109.18  3.000
 2SS  H282  C28  C22   110.01  3.000
 2SS  H281  C28  C22   109.63  3.000
 2SS  N30   C28  C22   110.60  3.000
 2SS  H292  C29  H291  106.78  3.000
 2SS  H292  C29  C27   109.79  3.000
 2SS  H291  C29  C27   110.72  3.000
 2SS  H292  C29  C23   107.63  3.000
 2SS  H291  C29  C23   109.43  3.000
 2SS  C27   C29  C23   112.30  3.000
 2SS  H30   N30  C28   117.61  3.000
 2SS  H30   N30  C15   118.02  3.000
 2SS  C28   N30  C15   122.33  3.000
 2SS  C26   N31  C25   112.16  3.000
 2SS  C26   N31  C24   111.45  3.000
 2SS  C25   N31  C24   109.03  3.000
 2SS  H32   O32  C16   109.72  3.000
 2SS  H33   O33  C17   110.02  3.000
 2SS  C21   O37  C12   114.61  3.000
 2SS  C23   O38  C11   115.59  3.000
 2SS  O35   C16  O32   123.91  3.000
 2SS  O35   C16  C8    122.69  3.000
 2SS  O32   C16  C8    113.39  3.000
 2SS  H132  C13  H131  116.68  3.000
 2SS  H132  C13  C14   121.67  3.000
 2SS  H131  C13  C14   121.65  3.000
 2SS  H272  C27  H271  105.66  3.000
 2SS  H272  C27  C29   110.47  3.000
 2SS  H271  C27  C29   111.28  3.000
 2SS  H272  C27  C17   107.99  3.000
 2SS  H271  C27  C17   108.13  3.000
 2SS  C29   C27  C17   112.98  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
 2SS  CONST_01  C9    C4   C2   C1      0.00   0.0  0
 2SS  CONST_02  C9    C7   C3   C1      0.00   0.0  0
 2SS  CONST_03  C7    C3   C1   C2      0.00   0.0  0
 2SS  CONST_04  C7    C9   C4   C2      0.00   0.0  0
 2SS  CONST_05  C4    C2   C1   C3      0.00   0.0  0
 2SS  CONST_06  C4    C9   C7   C3      0.00   0.0  0
 2SS  CONST_07  C12   C11  C6   C5      0.00   0.0  0
 2SS  CONST_08  C12   C8   C10  C5      0.00   0.0  0
 2SS  CONST_09  C8    C10  C5   C6      0.00   0.0  0
 2SS  CONST_10  C8    C12  C11  C6      0.00   0.0  0
 2SS  CONST_11  C11   C6   C5   C10     0.00   0.0  0
 2SS  CONST_12  C11   C12  C8   C10     0.00   0.0  0
 2SS  CONST_13  C15   C7   C3   C1    180.00   0.0  0
 2SS  CONST_14  C24   C9   C4   C2    180.00   0.0  0
 2SS  CONST_15  C24   C9   C7   C3    180.00   0.0  0
 2SS  CONST_16  C15   C7   C9   C4    180.00   0.0  0
 2SS  CONST_17  C16   C8   C10  C5    180.00   0.0  0
 2SS  CONST_18  C25   C10  C5   C6    180.00   0.0  0
 2SS  CONST_19  C16   C8   C12  C11   180.00   0.0  0
 2SS  CONST_20  C25   C10  C8   C12   180.00   0.0  0
 2SS  CONST_21  O37   C12  C8   C16     0.00   0.0  0
 2SS  CONST_22  H4    C4   C2   C1    180.00   0.0  0
 2SS  CONST_23  H3    C3   C1   C2    180.00   0.0  0
 2SS  CONST_24  H2    C2   C1   C3    180.00   0.0  0
 2SS  CONST_25  H1    C1   C2   C4    180.00   0.0  0
 2SS  CONST_26  H5    C5   C10  C8    180.00   0.0  0
 2SS  CONST_27  H6    C6   C5   C10   180.00   0.0  0
 2SS  CONST_28  C28   N30  C15  C7    180.00   0.0  0
 2SS  CONST_30  H32   O32  C16  C8    180.00   0.0  0
 2SS  CONST_31  O34   C15  N30  C28     0.00   0.0  0
 2SS  CONST_32  H33   O33  C17  C27   180.00   0.0  0
 2SS  Var_01    C23   C21  O37  C12   -45.73  30.0  1
 2SS  Var_02    C22   C20  C18  C19    18.36  30.0  1
 2SS  Var_03    N30   C15  C7   C3     54.93  30.0  2
 2SS  Var_04    N31   C24  C9   C4   -100.37  30.0  2
 2SS  Var_05    N31   C25  C10  C5   -111.41  30.0  2
 2SS  Var_06    O32   C16  C8   C10  -111.95  30.0  2
 2SS  Var_07    C25   N31  C24  C9   -169.39  30.0  3
 2SS  Var_08    C24   N31  C25  C10    78.99  30.0  3
 2SS  Var_09    C22   C28  N30  C15   171.72  30.0  2
 2SS  Var_10    C23   C29  C27  C17  -177.13  30.0  3
 2SS  Var_11    N31   C26  C14  C13   111.78  30.0  3
 2SS  Var_12    O33   C17  C27  C29   179.47  30.0  2
 2SS  Var_13    H131  C13  C14  C26   179.17   0.0  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
 2SS  chir_01  C22  C19  C20  C28  negativ
 2SS  chir_02  C23  C21  C29  O38  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
 2SS  plan-1  C1    0.020
 2SS  plan-1  C2    0.020
 2SS  plan-1  C3    0.020
 2SS  plan-1  C4    0.020
 2SS  plan-1  C7    0.020
 2SS  plan-1  C9    0.020
 2SS  plan-1  C15   0.020
 2SS  plan-1  C24   0.020
 2SS  plan-1  H1    0.020
 2SS  plan-1  H2    0.020
 2SS  plan-1  H3    0.020
 2SS  plan-1  H4    0.020
 2SS  plan-2  C5    0.020
 2SS  plan-2  C6    0.020
 2SS  plan-2  C8    0.020
 2SS  plan-2  C10   0.020
 2SS  plan-2  C11   0.020
 2SS  plan-2  C12   0.020
 2SS  plan-2  C25   0.020
 2SS  plan-2  O37   0.020
 2SS  plan-2  O38   0.020
 2SS  plan-2  H5    0.020
 2SS  plan-2  H6    0.020
 2SS  plan-2  C16   0.020
 2SS  plan-3  C7    0.020
 2SS  plan-3  C15   0.020
 2SS  plan-3  C28   0.020
 2SS  plan-3  N30   0.020
 2SS  plan-3  O34   0.020
 2SS  plan-3  H30   0.020
 2SS  plan-4  C17   0.020
 2SS  plan-4  O33   0.020
 2SS  plan-4  O36   0.020
 2SS  plan-4  H33   0.020
 2SS  plan-4  C27   0.020
 2SS  plan-5  C8    0.020
 2SS  plan-5  O32   0.020
 2SS  plan-5  O35   0.020
 2SS  plan-5  H32   0.020
 2SS  plan-5  C16   0.020
 2SS  plan-6  C14   0.020
 2SS  plan-6  C26   0.020
 2SS  plan-6  H131  0.020
 2SS  plan-6  H132  0.020
 2SS  plan-6  H14   0.020
 2SS  plan-6  C13   0.020

