# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 11:51:38 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: 3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCc1oc2cc(ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3)[S](=O)(=O)Nc4ccc(cc4)[S](=O)(=O)Nc5sccn5
#
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
 FRJ  FRJ  3-[(3,5-dibromo-4-hydroxyphenyl)carbonyl]-2-ethyl-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-1-benzofuran-6-sulfonamide  ligand  60  41  .  2021-08-09  2021-08-09  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_FRJ
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
 FRJ  O36   O   OS    0  -0.624   2.8335  -0.6365   5.5993
 FRJ  S33   S   S     0   1.390   2.3913   0.7408   5.5908
 FRJ  O35   O   OS    0  -0.643   3.2651   1.7829   5.0859
 FRJ  N34   N   NC1   0  -0.823   2.0914   1.2193   7.1663
 FRJ  C37   C   CR5   0   0.330   1.2018   0.5785   7.9944
 FRJ  N38   N   N     0  -0.409   0.6556  -0.5591   7.7314
 FRJ  C39   C   CR15  0  -0.000  -0.1829  -0.9330   8.7473
 FRJ  C40   C   CR15  0  -0.514  -0.2731  -0.0771   9.7898
 FRJ  S41   S   S2    0   0.219   0.7368   1.2924   9.5043
 FRJ  C30   C   CR6   0  -0.225   0.8349   0.8409   4.7810
 FRJ  C31   C   CR16  0  -0.215   0.3520   2.0892   4.4032
 FRJ  C32   C   CR16  0  -0.314  -0.8645   2.1769   3.7605
 FRJ  C29   C   CR16  0  -0.193   0.1025  -0.3084   4.5293
 FRJ  C28   C   CR16  0  -0.304  -1.1238  -0.2186   3.8953
 FRJ  C27   C   CR6   0   0.391  -1.6130   1.0256   3.4985
 FRJ  N16   N   NC1   0  -0.849  -2.8415   1.1795   2.8577
 FRJ  S15   S   S     0   1.375  -3.4986   0.0800   1.7930
 FRJ  O17   O   OS    0  -0.636  -4.5602   0.8108   1.1290
 FRJ  O18   O   OS    0  -0.629  -3.8040  -1.1412   2.5138
 FRJ  C2    C   CR6   0  -0.234  -2.1971  -0.2613   0.6516
 FRJ  C1    C   CR16  0  -0.219  -1.7679   0.7740  -0.1878
 FRJ  C3    C   CR16  0  -0.311  -1.6224  -1.5218   0.6379
 FRJ  C6    C   CR56  0   0.371  -0.5979  -1.6890  -0.2689
 FRJ  O7    O   O     0  -0.437   0.1173  -2.8223  -0.4447
 FRJ  C5    C   CR56  0   0.098  -0.1407  -0.6950  -1.1338
 FRJ  C4    C   CR16  0  -0.368  -0.7358   0.5681  -1.0796
 FRJ  C9    C   CR5   0  -0.144   0.9416  -1.3047  -1.8639
 FRJ  C8    C   CR5   0   0.413   1.0469  -2.5824  -1.3880
 FRJ  C13   C   CH2   0  -0.538   1.9661  -3.6999  -1.7027
 FRJ  C14   C   CH3   0  -0.666   3.1153  -3.7937  -0.6954
 FRJ  C10   C   C     0   0.321   1.8388  -0.7119  -2.8638
 FRJ  O12   O   O     0  -0.383   3.0120  -1.0249  -2.9222
 FRJ  C11   C   CR6   0  -0.059   1.2763   0.2833  -3.8092
 FRJ  C19   C   CR16  0  -0.258  -0.0473   0.2132  -4.2266
 FRJ  C20   C   CR6   0  -0.224  -0.5337   1.1214  -5.1485
 FRJ  BR26  BR  BR    0   0.004  -2.3272   0.9882  -5.7112
 FRJ  C21   C   CR6   0   0.468   0.2755   2.1374  -5.6710
 FRJ  O25   O   OH1   0  -0.576  -0.1227   3.0535  -6.5417
 FRJ  C22   C   CR6   0  -0.215   1.6083   2.1839  -5.2363
 FRJ  C23   C   CR16  0  -0.241   2.1087   1.2683  -4.3363
 FRJ  BR24  BR  BR    0   0.004   2.7245   3.5354  -5.9128
 FRJ  H34   H   HNC1  0   0.446   2.3849   2.1623   7.3877
 FRJ  H39   H   HCR5  0   0.278  -0.7175  -1.8689   8.6752
 FRJ  H40   H   HCR5  0   0.311  -0.8559  -0.1651  10.6921
 FRJ  H31   H   HCR6  0   0.294   0.9158   2.9930   4.5913
 FRJ  H32   H   HCR6  0   0.291  -1.2348   3.1456   3.4506
 FRJ  H29   H   HCR6  0   0.289   0.4687  -1.2784   4.8316
 FRJ  H28   H   HCR6  0   0.295  -1.6908  -1.1240   3.7414
 FRJ  H16   H   HNC1  0   0.436  -3.1187   2.1326   2.6527
 FRJ  H1    H   HCR6  0   0.293  -2.2368   1.7480  -0.1416
 FRJ  H3    H   HCR6  0   0.310  -1.9442  -2.3208   1.2915
 FRJ  H4    H   HCR6  0   0.273  -0.4058   1.3809  -1.7104
 FRJ  H131  H   HCH2  0   0.268   2.3651  -3.5631  -2.7061
 FRJ  H132  H   HCH2  0   0.273   1.3968  -4.6317  -1.7076
 FRJ  H141  H   HCH3  0   0.247   3.7556  -4.6390  -0.9433
 FRJ  H142  H   HCH3  0   0.239   3.7219  -2.8898  -0.7167
 FRJ  H143  H   HCH3  0   0.236   2.7474  -3.9383   0.3199
 FRJ  H19   H   HCR6  0   0.308  -0.6972  -0.5642  -3.8466
 FRJ  H25   H   HOH1  0   0.489  -1.0528   2.9582  -6.7878
 FRJ  H23   H   HCR6  0   0.295   3.1424   1.3248  -4.0221

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
 FRJ  O36  S33   double    1.447  0.020  1.447
 FRJ  S33  O35   double    1.451  0.020  1.451
 FRJ  S33  N34   single    1.674  0.020  1.674
 FRJ  S33  C30   single    1.757  0.020  1.757
 FRJ  N34  C37   single    1.374  0.020  1.374
 FRJ  N34  H34   single    0.860  0.020  1.020
 FRJ  C37  N38   aromatic  1.289  0.020  1.289
 FRJ  C37  S41   aromatic  1.734  0.020  1.734
 FRJ  N38  C39   aromatic  1.369  0.020  1.369
 FRJ  C39  C40   aromatic  1.352  0.020  1.352
 FRJ  C39  H39   single    0.930  0.020  1.080
 FRJ  C40  S41   aromatic  1.725  0.020  1.725
 FRJ  C40  H40   single    0.930  0.020  1.080
 FRJ  C30  C31   aromatic  1.391  0.020  1.391
 FRJ  C30  C29   aromatic  1.386  0.020  1.386
 FRJ  C31  C32   aromatic  1.379  0.020  1.379
 FRJ  C31  H31   single    0.930  0.020  1.080
 FRJ  C32  C27   aromatic  1.398  0.020  1.398
 FRJ  C32  H32   single    0.930  0.020  1.080
 FRJ  C29  C28   aromatic  1.383  0.020  1.383
 FRJ  C29  H29   single    0.930  0.020  1.080
 FRJ  C28  C27   aromatic  1.395  0.020  1.395
 FRJ  C28  H28   single    0.930  0.020  1.080
 FRJ  C27  N16   single    1.394  0.020  1.394
 FRJ  N16  S15   single    1.666  0.020  1.666
 FRJ  N16  H16   single    0.890  0.020  1.040
 FRJ  S15  O17   double    1.450  0.020  1.450
 FRJ  S15  O18   double    1.451  0.020  1.451
 FRJ  S15  C2    single    1.764  0.020  1.764
 FRJ  C2   C1    aromatic  1.400  0.020  1.400
 FRJ  C2   C3    aromatic  1.385  0.020  1.385
 FRJ  C1   C4    aromatic  1.380  0.020  1.380
 FRJ  C1   H1    single    0.930  0.020  1.080
 FRJ  C3   C6    aromatic  1.378  0.020  1.378
 FRJ  C3   H3    single    0.930  0.020  1.080
 FRJ  C6   O7    aromatic  1.352  0.020  1.352
 FRJ  C6   C5    aromatic  1.395  0.020  1.395
 FRJ  O7   C8    aromatic  1.346  0.020  1.346
 FRJ  C5   C4    aromatic  1.397  0.020  1.397
 FRJ  C5   C9    aromatic  1.441  0.020  1.441
 FRJ  C4   H4    single    0.930  0.020  1.080
 FRJ  C9   C8    aromatic  1.367  0.020  1.367
 FRJ  C9   C10   single    1.468  0.020  1.468
 FRJ  C8   C13   single    1.481  0.020  1.481
 FRJ  C13  C14   single    1.531  0.020  1.531
 FRJ  C13  H131  single    0.970  0.020  1.090
 FRJ  C13  H132  single    0.970  0.020  1.090
 FRJ  C14  H141  single    0.970  0.020  1.090
 FRJ  C14  H142  single    0.970  0.020  1.090
 FRJ  C14  H143  single    0.970  0.020  1.090
 FRJ  C10  O12   double    1.216  0.020  1.216
 FRJ  C10  C11   single    1.483  0.020  1.483
 FRJ  C11  C19   aromatic  1.390  0.020  1.390
 FRJ  C11  C23   aromatic  1.393  0.020  1.393
 FRJ  C19  C20   aromatic  1.382  0.020  1.382
 FRJ  C19  H19   single    0.930  0.020  1.080
 FRJ  C20  BR26  single    1.884  0.020  1.884
 FRJ  C20  C21   aromatic  1.400  0.020  1.400
 FRJ  C21  O25   single    1.325  0.020  1.325
 FRJ  C21  C22   aromatic  1.403  0.020  1.403
 FRJ  O25  H25   single    0.850  0.020  0.980
 FRJ  C22  C23   aromatic  1.378  0.020  1.378
 FRJ  C22  BR24  single    1.879  0.020  1.879
 FRJ  C23  H23   single    0.930  0.020  1.080

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
 FRJ  C30   S33  N34   105.00  3.000
 FRJ  C30   S33  O35   109.40  3.000
 FRJ  N34   S33  O35   103.31  3.000
 FRJ  C30   S33  O36   109.13  3.000
 FRJ  N34   S33  O36   108.75  3.000
 FRJ  O35   S33  O36   120.13  3.000
 FRJ  H34   N34  C37   119.37  3.000
 FRJ  H34   N34  S33   114.85  3.000
 FRJ  C37   N34  S33   123.37  3.000
 FRJ  S41   C37  N38   115.31  3.000
 FRJ  S41   C37  N34   120.43  3.000
 FRJ  N38   C37  N34   124.26  3.000
 FRJ  C39   N38  C37   110.43  3.000
 FRJ  H39   C39  C40   124.54  3.000
 FRJ  H39   C39  N38   119.35  3.000
 FRJ  C40   C39  N38   116.11  3.000
 FRJ  H40   C40  S41   121.32  3.000
 FRJ  H40   C40  C39   129.05  3.000
 FRJ  S41   C40  C39   109.62  3.000
 FRJ  C40   S41  C37    88.52  3.000
 FRJ  C29   C30  C31   120.77  3.000
 FRJ  C29   C30  S33   120.30  3.000
 FRJ  C31   C30  S33   118.94  3.000
 FRJ  H31   C31  C32   119.19  3.000
 FRJ  H31   C31  C30   121.45  3.000
 FRJ  C32   C31  C30   119.35  3.000
 FRJ  H32   C32  C27   120.01  3.000
 FRJ  H32   C32  C31   119.49  3.000
 FRJ  C27   C32  C31   120.49  3.000
 FRJ  H29   C29  C28   119.15  3.000
 FRJ  H29   C29  C30   120.99  3.000
 FRJ  C28   C29  C30   119.86  3.000
 FRJ  H28   C28  C27   121.57  3.000
 FRJ  H28   C28  C29   118.46  3.000
 FRJ  C27   C28  C29   119.95  3.000
 FRJ  N16   C27  C28   122.57  3.000
 FRJ  N16   C27  C32   117.85  3.000
 FRJ  C28   C27  C32   119.57  3.000
 FRJ  H16   N16  S15   112.55  3.000
 FRJ  H16   N16  C27   115.96  3.000
 FRJ  S15   N16  C27   124.65  3.000
 FRJ  C2    S15  O18   108.30  3.000
 FRJ  C2    S15  O17   109.96  3.000
 FRJ  O18   S15  O17   119.85  3.000
 FRJ  C2    S15  N16   104.49  3.000
 FRJ  O18   S15  N16   108.73  3.000
 FRJ  O17   S15  N16   104.41  3.000
 FRJ  C3    C2   C1    122.66  3.000
 FRJ  C3    C2   S15   119.23  3.000
 FRJ  C1    C2   S15   118.09  3.000
 FRJ  H1    C1   C4    119.09  3.000
 FRJ  H1    C1   C2    120.48  3.000
 FRJ  C4    C1   C2    120.43  3.000
 FRJ  H3    C3   C6    121.95  3.000
 FRJ  H3    C3   C2    122.88  3.000
 FRJ  C6    C3   C2    115.16  3.000
 FRJ  C5    C6   O7    110.09  3.000
 FRJ  C5    C6   C3    124.41  3.000
 FRJ  O7    C6   C3    125.49  3.000
 FRJ  C8    O7   C6    107.89  3.000
 FRJ  C9    C5   C4    136.22  3.000
 FRJ  C9    C5   C6    105.00  3.000
 FRJ  C4    C5   C6    118.73  3.000
 FRJ  H4    C4   C5    121.83  3.000
 FRJ  H4    C4   C1    119.58  3.000
 FRJ  C5    C4   C1    118.59  3.000
 FRJ  C10   C9   C8    124.55  3.000
 FRJ  C10   C9   C5    129.28  3.000
 FRJ  C8    C9   C5    106.07  3.000
 FRJ  C13   C8   C9    132.76  3.000
 FRJ  C13   C8   O7    116.30  3.000
 FRJ  C9    C8   O7    110.93  3.000
 FRJ  H132  C13  H131  107.11  3.000
 FRJ  H132  C13  C14   110.00  3.000
 FRJ  H131  C13  C14   109.82  3.000
 FRJ  H132  C13  C8    108.74  3.000
 FRJ  H131  C13  C8    109.18  3.000
 FRJ  C14   C13  C8    111.86  3.000
 FRJ  H143  C14  H142  108.45  3.000
 FRJ  H143  C14  H141  107.92  3.000
 FRJ  H142  C14  H141  108.20  3.000
 FRJ  H143  C14  C13   111.58  3.000
 FRJ  H142  C14  C13   110.76  3.000
 FRJ  H141  C14  C13   109.82  3.000
 FRJ  C11   C10  O12   120.53  3.000
 FRJ  C11   C10  C9    118.24  3.000
 FRJ  O12   C10  C9    121.23  3.000
 FRJ  C23   C11  C19   119.41  3.000
 FRJ  C23   C11  C10   119.27  3.000
 FRJ  C19   C11  C10   121.25  3.000
 FRJ  H19   C19  C20   119.66  3.000
 FRJ  H19   C19  C11   120.18  3.000
 FRJ  C20   C19  C11   120.15  3.000
 FRJ  C21   C20  BR26  119.34  3.000
 FRJ  C21   C20  C19   121.49  3.000
 FRJ  BR26  C20  C19   119.18  3.000
 FRJ  C22   C21  O25   117.79  3.000
 FRJ  C22   C21  C20   117.23  3.000
 FRJ  O25   C21  C20   124.98  3.000
 FRJ  H25   O25  C21   112.84  3.000
 FRJ  BR24  C22  C23   119.82  3.000
 FRJ  BR24  C22  C21   118.48  3.000
 FRJ  C23   C22  C21   121.70  3.000
 FRJ  H23   C23  C22   120.13  3.000
 FRJ  H23   C23  C11   119.86  3.000
 FRJ  C22   C23  C11   119.99  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
 FRJ  CONST_01  C40   C39  N38  C37      0.00   0.0  0
 FRJ  CONST_02  C39   C40  S41  C37      0.00   0.0  0
 FRJ  CONST_03  C40   S41  C37  N38      0.00   0.0  0
 FRJ  CONST_04  S41   C40  C39  N38      0.00   0.0  0
 FRJ  CONST_05  S41   C37  N38  C39      0.00   0.0  0
 FRJ  CONST_06  C27   C32  C31  C30      0.00   0.0  0
 FRJ  CONST_07  C27   C28  C29  C30      0.00   0.0  0
 FRJ  CONST_08  C28   C29  C30  C31      0.00   0.0  0
 FRJ  CONST_09  C28   C27  C32  C31      0.00   0.0  0
 FRJ  CONST_10  C29   C30  C31  C32      0.00   0.0  0
 FRJ  CONST_11  C29   C28  C27  C32      0.00   0.0  0
 FRJ  CONST_12  C5    C4   C1   C2       0.00   0.0  0
 FRJ  CONST_13  O7    C6   C3   C2     180.00   0.0  0
 FRJ  CONST_14  C5    C6   C3   C2       0.00   0.0  0
 FRJ  CONST_15  C6    C3   C2   C1       0.00   0.0  0
 FRJ  CONST_16  C6    C5   C4   C1       0.00   0.0  0
 FRJ  CONST_17  C9    C5   C4   C1     180.00   0.0  0
 FRJ  CONST_18  C4    C1   C2   C3       0.00   0.0  0
 FRJ  CONST_19  C8    O7   C6   C3     180.00   0.0  0
 FRJ  CONST_20  C4    C5   C6   C3       0.00   0.0  0
 FRJ  CONST_21  C9    C5   C6   C3     180.00   0.0  0
 FRJ  CONST_22  C9    C8   O7   C6       0.00   0.0  0
 FRJ  CONST_23  C8    C9   C5   C6       0.00   0.0  0
 FRJ  CONST_24  C4    C5   C6   O7     180.00   0.0  0
 FRJ  CONST_25  C9    C5   C6   O7       0.00   0.0  0
 FRJ  CONST_26  C5    C9   C8   O7       0.00   0.0  0
 FRJ  CONST_27  C8    O7   C6   C5       0.00   0.0  0
 FRJ  CONST_28  C8    C9   C5   C4     180.00   0.0  0
 FRJ  CONST_29  C21   C20  C19  C11      0.00   0.0  0
 FRJ  CONST_30  C21   C22  C23  C11      0.00   0.0  0
 FRJ  CONST_31  C22   C23  C11  C19      0.00   0.0  0
 FRJ  CONST_32  C22   C21  C20  C19      0.00   0.0  0
 FRJ  CONST_33  C23   C11  C19  C20      0.00   0.0  0
 FRJ  CONST_34  C23   C22  C21  C20      0.00   0.0  0
 FRJ  CONST_35  C32   C31  C30  S33    180.00   0.0  0
 FRJ  CONST_36  C28   C29  C30  S33    180.00   0.0  0
 FRJ  CONST_37  C39   N38  C37  N34    180.00   0.0  0
 FRJ  CONST_38  C40   S41  C37  N34    180.00   0.0  0
 FRJ  CONST_39  N16   C27  C32  C31    180.00   0.0  0
 FRJ  CONST_40  N16   C27  C28  C29    180.00   0.0  0
 FRJ  CONST_41  C4    C1   C2   S15    180.00   0.0  0
 FRJ  CONST_42  C6    C3   C2   S15    180.00   0.0  0
 FRJ  CONST_43  C13   C8   O7   C6     180.00   0.0  0
 FRJ  CONST_44  C10   C9   C5   C6     180.00   0.0  0
 FRJ  CONST_45  C10   C9   C8   O7     180.00   0.0  0
 FRJ  CONST_46  C13   C8   C9   C5     180.00   0.0  0
 FRJ  CONST_47  C10   C9   C5   C4       0.00   0.0  0
 FRJ  CONST_48  C20   C19  C11  C10    180.00   0.0  0
 FRJ  CONST_49  C22   C23  C11  C10    180.00   0.0  0
 FRJ  CONST_50  BR26  C20  C19  C11    180.00   0.0  0
 FRJ  CONST_51  BR24  C22  C23  C11    180.00   0.0  0
 FRJ  CONST_52  O25   C21  C20  C19    180.00   0.0  0
 FRJ  CONST_53  BR24  C22  C21  C20    180.00   0.0  0
 FRJ  CONST_54  C22   C21  C20  BR26   180.00   0.0  0
 FRJ  CONST_55  C23   C22  C21  O25    180.00   0.0  0
 FRJ  CONST_56  H39   C39  N38  C37    180.00   0.0  0
 FRJ  CONST_57  H40   C40  S41  C37    180.00   0.0  0
 FRJ  CONST_58  H32   C32  C31  C30    180.00   0.0  0
 FRJ  CONST_59  H28   C28  C29  C30    180.00   0.0  0
 FRJ  CONST_60  H29   C29  C30  C31    180.00   0.0  0
 FRJ  CONST_61  H31   C31  C30  C29    180.00   0.0  0
 FRJ  CONST_62  H4    C4   C1   C2     180.00   0.0  0
 FRJ  CONST_63  H3    C3   C2   C1     180.00   0.0  0
 FRJ  CONST_64  H1    C1   C2   C3     180.00   0.0  0
 FRJ  CONST_65  H23   C23  C11  C19    180.00   0.0  0
 FRJ  CONST_66  H19   C19  C20  C21    180.00   0.0  0
 FRJ  CONST_67  N38   C37  N34  S33      0.00   0.0  0
 FRJ  CONST_68  S41   C37  N34  S33    180.00   0.0  0
 FRJ  CONST_71  H34   N34  C37  N38    180.00   0.0  0
 FRJ  CONST_72  H16   N16  C27  C32      0.00   0.0  0
 FRJ  Var_01    C11   C10  C9   C5     -36.90  30.0  2
 FRJ  Var_02    C19   C11  C10  C9     -31.34  30.0  2
 FRJ  Var_03    C31   C30  S33  O36   -166.44  30.0  2
 FRJ  Var_04    C30   S33  N34  C37     59.33  30.0  1
 FRJ  Var_05    C2    S15  N16  C27    -49.59  30.0  3
 FRJ  Var_06    C1    C2   S15  N16    -66.28  30.0  2
 FRJ  Var_07    C14   C13  C8   O7     -81.80  30.0  2
 FRJ  Var_08    H141  C14  C13  C8     178.63  30.0  3

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
 FRJ  plan-1  N34   0.020
 FRJ  plan-1  C37   0.020
 FRJ  plan-1  N38   0.020
 FRJ  plan-1  C39   0.020
 FRJ  plan-1  C40   0.020
 FRJ  plan-1  S41   0.020
 FRJ  plan-1  H39   0.020
 FRJ  plan-1  H40   0.020
 FRJ  plan-2  S33   0.020
 FRJ  plan-2  C30   0.020
 FRJ  plan-2  C31   0.020
 FRJ  plan-2  C32   0.020
 FRJ  plan-2  C29   0.020
 FRJ  plan-2  C28   0.020
 FRJ  plan-2  C27   0.020
 FRJ  plan-2  N16   0.020
 FRJ  plan-2  H31   0.020
 FRJ  plan-2  H32   0.020
 FRJ  plan-2  H29   0.020
 FRJ  plan-2  H28   0.020
 FRJ  plan-3  C10   0.020
 FRJ  plan-3  C11   0.020
 FRJ  plan-3  C19   0.020
 FRJ  plan-3  C20   0.020
 FRJ  plan-3  BR26  0.020
 FRJ  plan-3  C21   0.020
 FRJ  plan-3  O25   0.020
 FRJ  plan-3  C22   0.020
 FRJ  plan-3  C23   0.020
 FRJ  plan-3  BR24  0.020
 FRJ  plan-3  H19   0.020
 FRJ  plan-3  H23   0.020
 FRJ  plan-4  S15   0.020
 FRJ  plan-4  C2    0.020
 FRJ  plan-4  C1    0.020
 FRJ  plan-4  C3    0.020
 FRJ  plan-4  C6    0.020
 FRJ  plan-4  O7    0.020
 FRJ  plan-4  C5    0.020
 FRJ  plan-4  C4    0.020
 FRJ  plan-4  C9    0.020
 FRJ  plan-4  C8    0.020
 FRJ  plan-4  C13   0.020
 FRJ  plan-4  C10   0.020
 FRJ  plan-4  H1    0.020
 FRJ  plan-4  H3    0.020
 FRJ  plan-4  H4    0.020
 FRJ  plan-5  S33   0.020
 FRJ  plan-5  N34   0.020
 FRJ  plan-5  C37   0.020
 FRJ  plan-5  H34   0.020
 FRJ  plan-6  C27   0.020
 FRJ  plan-6  N16   0.020
 FRJ  plan-6  S15   0.020
 FRJ  plan-6  H16   0.020
 FRJ  plan-7  C9    0.020
 FRJ  plan-7  C10   0.020
 FRJ  plan-7  O12   0.020
 FRJ  plan-7  C11   0.020

