# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 22:48:27 2021
#   Inital geometry file: a 173 line input string
#   Ligand name: (2~{S})-2-[(~{Z})-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCN(CC)CCN(Cc1ccc(cc1)c2ccc(cc2)C(F)(F)F)C(=O)\C=C(/O)[C@@H]3CCCN3C(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
 BWL  BWL  '(2~{S})-2-[(~{Z})-3-[2-(diethylamino)ethyl-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]-1-oxidanyl-3-oxidanylidene-prop-1-enyl]pyrrolidine-1-carboxylic acid'  ligand  72  38  .  2022-03-15  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BWL
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
 BWL  C1   C  CH2   0  -0.385  100.1095  57.1651  191.3795
 BWL  C2   C  CR6   0   0.099   98.9847  56.1833  191.6025
 BWL  C3   C  CR16  0  -0.245   99.0527  55.1856  192.5705
 BWL  C4   C  CR16  0  -0.287   98.0140  54.2842  192.7284
 BWL  C5   C  CR6   0   0.072   96.8694  54.3524  191.9331
 BWL  C6   C  CR16  0  -0.297   96.8070  55.3473  190.9587
 BWL  C7   C  CR16  0  -0.296   97.8512  56.2447  190.7983
 BWL  C8   C  CR6   0   0.102   95.7510  53.4125  192.1330
 BWL  C9   C  CR16  0  -0.302   94.4298  53.8272  191.9690
 BWL  C10  C  CR16  0  -0.267   93.3731  52.9515  192.1626
 BWL  C11  C  CR6   0  -0.211   93.6217  51.6369  192.5322
 BWL  C12  C  CR16  0  -0.252   94.9346  51.2059  192.6985
 BWL  C13  C  CR16  0  -0.304   95.9833  52.0847  192.4997
 BWL  C14  C  CT    0   1.050   92.5104  50.6580  192.7311
 BWL  F15  F  F     0  -0.316   92.4970  49.7209  191.7695
 BWL  F17  F  F     0  -0.314   92.6270  50.0006  193.8942
 BWL  F18  F  F     0  -0.303   91.3047  51.2339  192.7270
 BWL  N19  N  NT    0  -0.445  100.7052  57.7383  192.5698
 BWL  C20  C  CH2   0  -0.307  100.0623  58.9219  193.1087
 BWL  C21  C  CH2   0  -0.292   98.6169  58.7125  193.5486
 BWL  N22  N  NT    0  -0.380   98.4563  57.7304  194.5971
 BWL  C23  C  CH2   0  -0.271   97.0969  57.2205  194.6284
 BWL  C24  C  CH3   0  -0.682   96.8855  56.0620  195.5876
 BWL  C25  C  CH2   0  -0.302   98.9382  58.1858  195.8950
 BWL  C26  C  CH3   0  -0.662   99.8294  57.1723  196.5948
 BWL  C27  C  C     0   0.588  101.8478  57.1855  193.0614
 BWL  O28  O  O     0  -0.512  102.2476  56.0979  192.6555
 BWL  C29  C  C1    0  -0.569  102.6191  57.9757  194.0381
 BWL  C30  C  C     0   0.425  103.3957  57.4472  194.9946
 BWL  O31  O  OH1   0  -0.595  103.4487  56.1315  195.2206
 BWL  C32  C  CH1   0  -0.190  104.2041  58.2863  195.9592
 BWL  C33  C  CH2   0  -0.471  103.4955  58.4262  197.3168
 BWL  C34  C  CH2   0  -0.494  102.6556  59.6844  197.1388
 BWL  C35  C  CH2   0  -0.259  103.5602  60.6015  196.3258
 BWL  N36  N  NT    0  -0.496  104.3614  59.6608  195.5430
 BWL  C37  C  C     0   0.679  105.2859  59.9976  194.6243
 BWL  O38  O  O     0  -0.514  105.9876  59.2027  194.0296
 BWL  H1   H  HCH2  0   0.271  100.8946  56.6769  190.8003
 BWL  H2   H  HCH2  0   0.258   99.7438  57.9909  190.7624
 BWL  H3   H  HCR6  0   0.251   99.9112  55.1195  193.2231
 BWL  H4   H  HCR6  0   0.250   98.0816  53.5408  193.5129
 BWL  H5   H  HCR6  0   0.251   95.9424  55.4205  190.3106
 BWL  H6   H  HCR6  0   0.251   97.7752  57.0097  190.0341
 BWL  H7   H  HCR6  0   0.264   94.2139  54.8543  191.7054
 BWL  H8   H  HCR6  0   0.272   92.3632  53.3141  192.0295
 BWL  H9   H  HCR6  0   0.275   95.1537  50.1833  192.9782
 BWL  H10  H  HCR6  0   0.265   96.9969  51.7237  192.6156
 BWL  H11  H  HCH2  0   0.245  100.6417  59.2902  193.9507
 BWL  H12  H  HCH2  0   0.242  100.0700  59.7171  192.3555
 BWL  H13  H  HCH2  0   0.208   98.2238  59.7051  193.8285
 BWL  H14  H  HCH2  0   0.238   98.0238  58.3952  192.6886
 BWL  H16  H  HCH2  0   0.181   96.3716  58.0183  194.8726
 BWL  H17  H  HCH2  0   0.232   96.8500  56.8791  193.6203
 BWL  H18  H  HCH3  0   0.228   95.8799  55.6601  195.4572
 BWL  H19  H  HCH3  0   0.227   97.5959  55.2595  195.3910
 BWL  H20  H  HCH3  0   0.221   96.9848  56.3614  196.6319
 BWL  H21  H  HCH2  0   0.225   99.5115  59.1078  195.7653
 BWL  H22  H  HCH2  0   0.211   98.0991  58.4654  196.5484
 BWL  H23  H  HCH3  0   0.210  100.1751  57.5611  197.5549
 BWL  H24  H  HCH3  0   0.230   99.3125  56.2328  196.7827
 BWL  H25  H  HCH3  0   0.231  100.7052  56.9526  195.9851
 BWL  H26  H  H     0   0.276  102.6209  59.0528  193.9554
 BWL  H27  H  HOH1  0   0.480  104.0789  55.9289  195.9226
 BWL  H28  H  HCH1  0   0.295  105.1831  57.8094  196.0804
 BWL  H29  H  HCH2  0   0.263  104.2475  58.5745  198.0937
 BWL  H30  H  HCH2  0   0.264  102.9099  57.5479  197.5876
 BWL  H31  H  HCH2  0   0.265  102.3603  60.1342  198.0852
 BWL  H32  H  HCH2  0   0.251  101.7448  59.4569  196.5823
 BWL  H33  H  HCH2  0   0.250  104.1997  61.2028  196.9765
 BWL  H34  H  HCH2  0   0.257  102.9954  61.2767  195.6833
 BWL  O1   O  OH1   0  -0.615  105.3431  61.3182  194.4373
 BWL  H15  H  HOH1  0   0.486  106.0150  61.5127  193.7705

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
 BWL  F15  C14  single    1.343  0.020  1.343
 BWL  C14  C11  single    1.494  0.020  1.494
 BWL  C14  F18  single    1.336  0.020  1.336
 BWL  C14  F17  single    1.341  0.020  1.341
 BWL  C6   C7   aromatic  1.386  0.020  1.386
 BWL  C6   C5   aromatic  1.394  0.020  1.394
 BWL  C10  C11  aromatic  1.388  0.020  1.388
 BWL  C10  C9   aromatic  1.386  0.020  1.386
 BWL  C11  C12  aromatic  1.392  0.020  1.392
 BWL  C7   C2   aromatic  1.391  0.020  1.391
 BWL  C9   C8   aromatic  1.394  0.020  1.394
 BWL  C12  C13  aromatic  1.383  0.020  1.383
 BWL  C8   C13  aromatic  1.397  0.020  1.397
 BWL  C8   C5   single    1.475  0.020  1.475
 BWL  C5   C4   aromatic  1.395  0.020  1.395
 BWL  C2   C1   single    1.510  0.020  1.510
 BWL  C2   C3   aromatic  1.392  0.020  1.392
 BWL  C1   N19  single    1.449  0.020  1.449
 BWL  C4   C3   aromatic  1.384  0.020  1.384
 BWL  O28  C27  double    1.228  0.020  1.228
 BWL  C27  N19  single    1.361  0.020  1.361
 BWL  C27  C29  single    1.474  0.020  1.474
 BWL  N19  C20  single    1.451  0.020  1.451
 BWL  C29  C30  double    1.341  0.020  1.341
 BWL  C37  O38  double    1.216  0.020  1.216
 BWL  C37  N36  single    1.346  0.020  1.346
 BWL  C21  C20  single    1.525  0.020  1.525
 BWL  C21  N22  single    1.446  0.020  1.446
 BWL  C35  N36  single    1.463  0.020  1.463
 BWL  C35  C34  single    1.523  0.020  1.523
 BWL  N36  C32  single    1.445  0.020  1.445
 BWL  C23  N22  single    1.452  0.020  1.452
 BWL  C23  C24  single    1.519  0.020  1.519
 BWL  C30  C32  single    1.513  0.020  1.513
 BWL  C30  O31  single    1.336  0.020  1.336
 BWL  N22  C25  single    1.457  0.020  1.457
 BWL  C34  C33  single    1.523  0.020  1.523
 BWL  C32  C33  single    1.538  0.020  1.538
 BWL  C25  C26  single    1.520  0.020  1.520
 BWL  C1   H1   single    0.970  0.020  1.090
 BWL  C1   H2   single    0.970  0.020  1.090
 BWL  C3   H3   single    0.930  0.020  1.080
 BWL  C4   H4   single    0.930  0.020  1.080
 BWL  C6   H5   single    0.930  0.020  1.080
 BWL  C7   H6   single    0.930  0.020  1.080
 BWL  C9   H7   single    0.930  0.020  1.080
 BWL  C10  H8   single    0.930  0.020  1.080
 BWL  C12  H9   single    0.930  0.020  1.080
 BWL  C13  H10  single    0.930  0.020  1.080
 BWL  C20  H11  single    0.970  0.020  1.090
 BWL  C20  H12  single    0.970  0.020  1.090
 BWL  C21  H13  single    0.970  0.020  1.090
 BWL  C21  H14  single    0.970  0.020  1.090
 BWL  C23  H16  single    0.970  0.020  1.090
 BWL  C23  H17  single    0.970  0.020  1.090
 BWL  C24  H18  single    0.970  0.020  1.090
 BWL  C24  H19  single    0.970  0.020  1.090
 BWL  C24  H20  single    0.970  0.020  1.090
 BWL  C25  H21  single    0.970  0.020  1.090
 BWL  C25  H22  single    0.970  0.020  1.090
 BWL  C26  H23  single    0.970  0.020  1.090
 BWL  C26  H24  single    0.970  0.020  1.090
 BWL  C26  H25  single    0.970  0.020  1.090
 BWL  C29  H26  single    0.930  0.020  1.080
 BWL  O31  H27  single    0.850  0.020  0.980
 BWL  C32  H28  single    0.970  0.020  1.090
 BWL  C33  H29  single    0.970  0.020  1.090
 BWL  C33  H30  single    0.970  0.020  1.090
 BWL  C34  H31  single    0.970  0.020  1.090
 BWL  C34  H32  single    0.970  0.020  1.090
 BWL  C35  H33  single    0.970  0.020  1.090
 BWL  C35  H34  single    0.970  0.020  1.090
 BWL  C37  O1   single    1.335  0.020  1.335
 BWL  O1   H15  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
 BWL  H2   C1   H1   106.20  3.000
 BWL  H2   C1   N19  107.59  3.000
 BWL  H1   C1   N19  108.49  3.000
 BWL  H2   C1   C2   108.98  3.000
 BWL  H1   C1   C2   108.88  3.000
 BWL  N19  C1   C2   116.24  3.000
 BWL  C7   C2   C3   118.26  3.000
 BWL  C3   C2   C1   122.18  3.000
 BWL  C7   C2   C1   119.54  3.000
 BWL  H3   C3   C4   119.18  3.000
 BWL  H3   C3   C2   120.18  3.000
 BWL  C4   C3   C2   120.63  3.000
 BWL  H4   C4   C5   119.85  3.000
 BWL  H4   C4   C3   118.87  3.000
 BWL  C5   C4   C3   121.24  3.000
 BWL  C8   C5   C6   121.05  3.000
 BWL  C8   C5   C4   120.91  3.000
 BWL  C6   C5   C4   118.04  3.000
 BWL  H5   C6   C7   119.23  3.000
 BWL  H5   C6   C5   120.15  3.000
 BWL  C7   C6   C5   120.61  3.000
 BWL  H6   C7   C6   119.05  3.000
 BWL  H6   C7   C2   119.73  3.000
 BWL  C6   C7   C2   121.22  3.000
 BWL  C13  C8   C9   118.10  3.000
 BWL  C13  C8   C5   121.02  3.000
 BWL  C9   C8   C5   120.88  3.000
 BWL  H7   C9   C10  118.79  3.000
 BWL  H7   C9   C8   119.99  3.000
 BWL  C10  C9   C8   121.20  3.000
 BWL  H8   C10  C11  121.18  3.000
 BWL  H8   C10  C9   118.88  3.000
 BWL  C11  C10  C9   119.94  3.000
 BWL  C14  C11  C12  118.87  3.000
 BWL  C12  C11  C10  119.61  3.000
 BWL  C14  C11  C10  121.51  3.000
 BWL  H9   C12  C13  118.95  3.000
 BWL  H9   C12  C11  120.95  3.000
 BWL  C13  C12  C11  120.10  3.000
 BWL  H10  C13  C12  118.88  3.000
 BWL  H10  C13  C8   120.06  3.000
 BWL  C12  C13  C8   121.05  3.000
 BWL  F18  C14  F17  107.00  3.000
 BWL  F17  C14  F15  106.25  3.000
 BWL  F18  C14  F15  106.84  3.000
 BWL  F17  C14  C11  111.83  3.000
 BWL  F18  C14  C11  112.85  3.000
 BWL  F15  C14  C11  111.67  3.000
 BWL  C27  N19  C20  124.70  3.000
 BWL  C20  N19  C1   116.46  3.000
 BWL  C27  N19  C1   118.76  3.000
 BWL  H12  C20  H11  106.44  3.000
 BWL  H12  C20  C21  107.74  3.000
 BWL  H11  C20  C21  109.17  3.000
 BWL  H12  C20  N19  109.50  3.000
 BWL  H11  C20  N19  109.15  3.000
 BWL  C21  C20  N19  114.53  3.000
 BWL  H14  C21  H13  105.53  3.000
 BWL  H14  C21  N22  108.27  3.000
 BWL  H13  C21  N22  112.80  3.000
 BWL  H14  C21  C20  109.12  3.000
 BWL  H13  C21  C20  106.69  3.000
 BWL  N22  C21  C20  114.06  3.000
 BWL  C25  N22  C23  113.58  3.000
 BWL  C25  N22  C21  113.38  3.000
 BWL  C23  N22  C21  110.99  3.000
 BWL  H17  C23  H16  106.32  3.000
 BWL  H17  C23  C24  108.24  3.000
 BWL  H16  C23  C24  108.64  3.000
 BWL  H17  C23  N22  107.54  3.000
 BWL  H16  C23  N22  111.44  3.000
 BWL  C24  C23  N22  114.32  3.000
 BWL  H20  C24  H19  108.39  3.000
 BWL  H20  C24  H18  107.43  3.000
 BWL  H19  C24  H18  107.94  3.000
 BWL  H20  C24  C23  112.49  3.000
 BWL  H19  C24  C23  110.91  3.000
 BWL  H18  C24  C23  109.51  3.000
 BWL  H22  C25  H21  104.85  3.000
 BWL  H22  C25  C26  110.08  3.000
 BWL  H21  C25  C26  108.02  3.000
 BWL  H22  C25  N22  110.87  3.000
 BWL  H21  C25  N22  109.35  3.000
 BWL  C26  C25  N22  113.29  3.000
 BWL  H25  C26  H24  107.71  3.000
 BWL  H25  C26  H23  108.02  3.000
 BWL  H24  C26  H23  107.80  3.000
 BWL  H25  C26  C25  110.37  3.000
 BWL  H24  C26  C25  112.11  3.000
 BWL  H23  C26  C25  110.67  3.000
 BWL  C29  C27  O28  121.56  3.000
 BWL  C29  C27  N19  117.44  3.000
 BWL  O28  C27  N19  120.91  3.000
 BWL  H26  C29  C30  116.53  3.000
 BWL  H26  C29  C27  118.99  3.000
 BWL  C30  C29  C27  124.37  3.000
 BWL  C32  C30  O31  114.66  3.000
 BWL  O31  C30  C29  122.13  3.000
 BWL  C32  C30  C29  123.08  3.000
 BWL  H27  O31  C30  110.84  3.000
 BWL  H28  C32  N36  110.40  3.000
 BWL  H28  C32  C33  110.71  3.000
 BWL  N36  C32  C33  102.59  3.000
 BWL  H28  C32  C30  107.86  3.000
 BWL  C33  C32  C30  111.54  3.000
 BWL  N36  C32  C30  113.72  3.000
 BWL  H30  C33  H29  107.63  3.000
 BWL  H30  C33  C34  113.48  3.000
 BWL  H29  C33  C34  110.54  3.000
 BWL  H30  C33  C32  113.18  3.000
 BWL  H29  C33  C32  108.87  3.000
 BWL  C34  C33  C32  103.06  3.000
 BWL  H32  C34  H31  107.64  3.000
 BWL  H32  C34  C35  110.42  3.000
 BWL  H31  C34  C35  112.10  3.000
 BWL  H32  C34  C33  110.34  3.000
 BWL  H31  C34  C33  112.91  3.000
 BWL  C35  C34  C33  103.43  3.000
 BWL  H34  C35  H33  108.27  3.000
 BWL  H34  C35  N36  111.51  3.000
 BWL  H33  C35  N36  110.61  3.000
 BWL  H34  C35  C34  112.33  3.000
 BWL  H33  C35  C34  111.17  3.000
 BWL  N36  C35  C34  102.93  3.000
 BWL  C37  N36  C35  125.49  3.000
 BWL  C35  N36  C32  113.46  3.000
 BWL  C37  N36  C32  120.62  3.000
 BWL  O1   C37  O38  123.61  3.000
 BWL  O1   C37  N36  111.87  3.000
 BWL  O38  C37  N36  124.52  3.000
 BWL  H15  O1   C37  109.00  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
 BWL  CONST_01  C5   C6   C7   C2      0.00   0.0  0
 BWL  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 BWL  CONST_03  C6   C7   C2   C3      0.00   0.0  0
 BWL  CONST_04  C6   C5   C4   C3      0.00   0.0  0
 BWL  CONST_05  C8   C5   C4   C3    180.00   0.0  0
 BWL  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 BWL  CONST_09  C7   C2   C3   C4      0.00   0.0  0
 BWL  CONST_10  C10  C9   C8   C5    180.00   0.0  0
 BWL  CONST_11  C12  C13  C8   C5    180.00   0.0  0
 BWL  CONST_14  C8   C5   C6   C7    180.00   0.0  0
 BWL  CONST_15  C11  C10  C9   C8      0.00   0.0  0
 BWL  CONST_16  C11  C12  C13  C8      0.00   0.0  0
 BWL  CONST_17  C12  C11  C10  C9      0.00   0.0  0
 BWL  CONST_18  C12  C13  C8   C9      0.00   0.0  0
 BWL  CONST_19  C13  C12  C11  C10     0.00   0.0  0
 BWL  CONST_20  C13  C8   C9   C10     0.00   0.0  0
 BWL  CONST_21  C6   C7   C2   C1    180.00   0.0  0
 BWL  CONST_22  C4   C3   C2   C1    180.00   0.0  0
 BWL  CONST_23  C14  C11  C10  C9    180.00   0.0  0
 BWL  CONST_24  C14  C11  C12  C13   180.00   0.0  0
 BWL  CONST_25  H5   C6   C7   C2    180.00   0.0  0
 BWL  CONST_26  H4   C4   C3   C2    180.00   0.0  0
 BWL  CONST_27  H6   C7   C2   C3    180.00   0.0  0
 BWL  CONST_28  H7   C9   C8   C5      0.00   0.0  0
 BWL  CONST_29  H10  C13  C8   C5      0.00   0.0  0
 BWL  CONST_30  H3   C3   C4   C5    180.00   0.0  0
 BWL  CONST_31  H8   C10  C9   C8    180.00   0.0  0
 BWL  CONST_32  H9   C12  C13  C8    180.00   0.0  0
 BWL  CONST_33  H15  O1   C37  N36   180.00   0.0  0
 BWL  CONST_34  O28  C27  N19  C1      0.00   0.0  0
 BWL  CONST_36  O28  C27  N19  C20   180.00   0.0  0
 BWL  CONST_37  C29  C27  N19  C20     0.00   0.0  0
 BWL  Var_01    C34  C35  N36  C32   -10.10  30.0  1
 BWL  Var_02    C35  C34  C33  C32   -38.40  30.0  1
 BWL  Var_03    N36  C35  C34  C33    29.80  30.0  1
 BWL  Var_04    N19  C1   C2   C3    -44.29  30.0  2
 BWL  Var_05    F15  C14  C11  C10   110.35  30.0  3
 BWL  Var_06    O38  C37  N36  C32     4.36  30.0  2
 BWL  Var_07    C32  C30  C29  C27   178.32   0.0  2
 BWL  Var_08    C27  N19  C1   C2     96.96  30.0  3
 BWL  Var_09    C21  C20  N19  C1     61.24  30.0  3
 BWL  Var_10    C30  C29  C27  N19   151.52  30.0  2
 BWL  Var_11    N22  C21  C20  N19    60.83  30.0  3
 BWL  Var_12    C23  N22  C21  C20  -158.91  30.0  3
 BWL  Var_13    C24  C23  N22  C21   172.87  30.0  2
 BWL  Var_14    C26  C25  N22  C21  -132.05  30.0  3
 BWL  Var_15    H18  C24  C23  N22  -172.85  30.0  3
 BWL  Var_16    H23  C26  C25  N22   179.31  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
 BWL  chir_01  C32  N36  C30  C33  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
 BWL  plan-1  C1   0.020
 BWL  plan-1  C2   0.020
 BWL  plan-1  C3   0.020
 BWL  plan-1  C4   0.020
 BWL  plan-1  C5   0.020
 BWL  plan-1  C6   0.020
 BWL  plan-1  C7   0.020
 BWL  plan-1  C8   0.020
 BWL  plan-1  H3   0.020
 BWL  plan-1  H4   0.020
 BWL  plan-1  H5   0.020
 BWL  plan-1  H6   0.020
 BWL  plan-2  C5   0.020
 BWL  plan-2  C8   0.020
 BWL  plan-2  C9   0.020
 BWL  plan-2  C10  0.020
 BWL  plan-2  C11  0.020
 BWL  plan-2  C12  0.020
 BWL  plan-2  C13  0.020
 BWL  plan-2  C14  0.020
 BWL  plan-2  H7   0.020
 BWL  plan-2  H8   0.020
 BWL  plan-2  H9   0.020
 BWL  plan-2  H10  0.020
 BWL  plan-3  C1   0.020
 BWL  plan-3  N19  0.020
 BWL  plan-3  C20  0.020
 BWL  plan-3  C27  0.020
 BWL  plan-3  O28  0.020
 BWL  plan-3  C29  0.020
 BWL  plan-4  N36  0.020
 BWL  plan-4  C37  0.020
 BWL  plan-4  O38  0.020
 BWL  plan-4  O1   0.020
 BWL  plan-4  H15  0.020
 BWL  plan-5  C27  0.020
 BWL  plan-5  C29  0.020
 BWL  plan-5  C30  0.020
 BWL  plan-5  O31  0.020
 BWL  plan-5  C32  0.020
 BWL  plan-5  H26  0.020

