# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 10:54:23 2020
#   Inital geometry file: a 155 line input string
#   Ligand name: 2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CCCOc2cccc(CC(=O)Nc3scc(n3)c4c[nH]c5ncccc45)c2)CC1
#
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
 6U2  6U2  2-[3-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-~{N}-[4-(1~{H}-pyrrolo[2,3-b]pyridin-3-yl)-1,3-thiazol-2-yl]ethanamide  ligand  65  35  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_6U2
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
 6U2  C1   C  CH3   0  -0.517  -11.8710   3.0630   0.6763
 6U2  C3   C  CH2   0  -0.285  -10.6467   1.6059  -0.7788
 6U2  C4   C  CH2   0  -0.285   -9.6969   0.4255  -0.8303
 6U2  C6   C  CH2   0  -0.292   -8.7328   1.1045   1.2303
 6U2  C7   C  CH2   0  -0.281   -9.6880   2.2827   1.2819
 6U2  C8   C  CH2   0  -0.259   -7.5301  -0.3851  -0.2463
 6U2  C9   C  CH2   0  -0.486   -6.1098  -0.0434   0.1870
 6U2  C10  C  CH2   0  -0.169   -5.1873  -1.2068  -0.1138
 6U2  C12  C  CR6   0   0.402   -2.8921  -1.7712   0.1485
 6U2  C13  C  CR16  0  -0.395   -3.0578  -3.0088  -0.4687
 6U2  N2   N  NT    0  -0.411  -10.9242   1.9762   0.5933
 6U2  N5   N  NT    0  -0.424   -8.4547   0.7266  -0.1433
 6U2  O11  O  O2    0  -0.478   -3.8813  -0.8737   0.3266
 6U2  C14  C  CR16  0  -0.228   -1.9625  -3.8552  -0.5998
 6U2  C15  C  CR16  0  -0.323   -0.7141  -3.4889  -0.1275
 6U2  C16  C  CR6   0   0.164   -0.5473  -2.2521   0.4928
 6U2  C17  C  CR16  0  -0.399   -1.6330  -1.4023   0.6266
 6U2  C18  C  CH2   0  -0.707    0.8020  -1.8366   0.9957
 6U2  C19  C  C     0   0.578    1.6079  -1.1045  -0.0532
 6U2  O20  O  O     0  -0.440    1.1892  -0.7894  -1.1484
 6U2  N21  N  NH1   0  -0.700    2.8797  -0.8035   0.3315
 6U2  C22  C  CR5   0   0.290    3.7904  -0.1296  -0.4436
 6U2  N23  N  N     0  -0.453    4.9830   0.1264  -0.0166
 6U2  C24  C  CR5   0   0.331    5.7101   0.8098  -0.9590
 6U2  C25  C  CR15  0  -0.621    5.0389   1.0610  -2.1168
 6U2  S26  S  S2    0   0.240    3.4358   0.4373  -2.0368
 6U2  C27  C  CR5   0  -0.074    7.0781   1.1900  -0.6508
 6U2  C28  C  CR15  0  -0.052    7.8678   2.0541  -1.3662
 6U2  N29  N  NR15  0  -0.664    9.0952   2.1594  -0.7881
 6U2  C31  C  CR56  0   0.468    9.1398   1.3713   0.3213
 6U2  C32  C  CR56  0   0.001    7.8813   0.7388   0.4495
 6U2  C33  C  CR16  0  -0.249    7.7241  -0.1238   1.5337
 6U2  C34  C  CR16  0  -0.339    8.8030  -0.2845   2.3854
 6U2  C35  C  CR16  0  -0.091    9.9963   0.4050   2.1439
 6U2  N36  N  N     0  -0.424   10.1813   1.2308   1.1245
 6U2  H1   H  HCH3  0   0.232  -12.8054   2.7826   0.1876
 6U2  H2   H  HCH3  0   0.232  -12.0954   3.2866   1.7205
 6U2  H3   H  HCH3  0   0.190  -11.5117   3.9914   0.2049
 6U2  H4   H  HCH2  0   0.187  -10.2132   2.4473  -1.3487
 6U2  H5   H  HCH2  0   0.234  -11.5816   1.3314  -1.2740
 6U2  H6   H  HCH2  0   0.189  -10.1975  -0.4578  -0.3963
 6U2  H7   H  HCH2  0   0.236   -9.4793   0.1893  -1.8746
 6U2  H8   H  HCH2  0   0.239   -7.8063   1.3917   1.7305
 6U2  H9   H  HCH2  0   0.189   -9.1611   0.2615   1.8008
 6U2  H10  H  HCH2  0   0.235   -9.9063   2.5172   2.3266
 6U2  H11  H  HCH2  0   0.187   -9.1901   3.1690   0.8493
 6U2  H12  H  HCH2  0   0.231   -7.5058  -0.6937  -1.2958
 6U2  H13  H  HCH2  0   0.193   -7.8871  -1.2620   0.3225
 6U2  H14  H  HCH2  0   0.236   -5.7739   0.8477  -0.3496
 6U2  H15  H  HCH2  0   0.240   -6.0683   0.1811   1.2555
 6U2  H16  H  HCH2  0   0.222   -5.5393  -2.1126   0.3945
 6U2  H17  H  HCH2  0   0.222   -5.1851  -1.4148  -1.1901
 6U2  H18  H  HCR6  0   0.279   -4.0186  -3.3311  -0.8454
 6U2  H21  H  HCR6  0   0.259   -2.0975  -4.8162  -1.0795
 6U2  H22  H  HCR6  0   0.249    0.1281  -4.1611  -0.2337
 6U2  H23  H  HCR6  0   0.256   -1.5163  -0.4390   1.1106
 6U2  H24  H  HCH2  0   0.312    0.7125  -1.1832   1.8685
 6U2  H25  H  HCH2  0   0.308    1.3742  -2.7068   1.3292
 6U2  H26  H  HNH1  0   0.430    3.2066  -1.0810   1.2468
 6U2  H27  H  HCR5  0   0.293    5.3939   1.5618  -3.0037
 6U2  H28  H  HCR5  0   0.295    7.6361   2.6144  -2.2582
 6U2  H30  H  HNR5  0   0.415    9.8461   2.7423  -1.1208
 6U2  H29  H  HCR6  0   0.261    6.7925  -0.6449   1.7049
 6U2  H31  H  HCR6  0   0.263    8.7363  -0.9408   3.2421
 6U2  H32  H  HCR6  0   0.256   10.8374   0.2733   2.8149

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
 6U2  N36  C35  aromatic  1.325  0.020  1.325
 6U2  N36  C31  aromatic  1.323  0.020  1.323
 6U2  N29  C31  aromatic  1.362  0.020  1.362
 6U2  N29  C28  aromatic  1.361  0.020  1.361
 6U2  C35  C34  aromatic  1.399  0.020  1.399
 6U2  C31  C32  aromatic  1.414  0.020  1.414
 6U2  C28  C27  aromatic  1.372  0.020  1.372
 6U2  C34  C33  aromatic  1.384  0.020  1.384
 6U2  C32  C27  aromatic  1.435  0.020  1.435
 6U2  C32  C33  aromatic  1.394  0.020  1.394
 6U2  C27  C24  single    1.453  0.020  1.453
 6U2  C24  C25  aromatic  1.362  0.020  1.362
 6U2  C24  N23  aromatic  1.373  0.020  1.373
 6U2  C25  S26  aromatic  1.722  0.020  1.722
 6U2  N23  C22  aromatic  1.292  0.020  1.292
 6U2  S26  C22  aromatic  1.728  0.020  1.728
 6U2  C22  N21  single    1.373  0.020  1.373
 6U2  N21  C19  single    1.362  0.020  1.362
 6U2  C19  O20  double    1.214  0.020  1.214
 6U2  C19  C18  single    1.512  0.020  1.512
 6U2  C18  C16  single    1.499  0.020  1.499
 6U2  C15  C16  aromatic  1.394  0.020  1.394
 6U2  C15  C14  aromatic  1.384  0.020  1.384
 6U2  C16  C17  aromatic  1.385  0.020  1.385
 6U2  C14  C13  aromatic  1.390  0.020  1.390
 6U2  C17  C12  aromatic  1.396  0.020  1.396
 6U2  C13  C12  aromatic  1.393  0.020  1.393
 6U2  C12  O11  single    1.347  0.020  1.347
 6U2  C10  O11  single    1.418  0.020  1.418
 6U2  C10  C9   single    1.515  0.020  1.515
 6U2  C9   C8   single    1.524  0.020  1.524
 6U2  C8   N5   single    1.450  0.020  1.450
 6U2  C4   N5   single    1.451  0.020  1.451
 6U2  C4   C3   single    1.516  0.020  1.516
 6U2  N5   C6   single    1.452  0.020  1.452
 6U2  C3   N2   single    1.448  0.020  1.448
 6U2  C6   C7   single    1.518  0.020  1.518
 6U2  N2   C7   single    1.448  0.020  1.448
 6U2  N2   C1   single    1.444  0.020  1.444
 6U2  C1   H1   single    0.970  0.020  1.090
 6U2  C1   H2   single    0.970  0.020  1.090
 6U2  C1   H3   single    0.970  0.020  1.090
 6U2  C3   H4   single    0.970  0.020  1.090
 6U2  C3   H5   single    0.970  0.020  1.090
 6U2  C4   H6   single    0.970  0.020  1.090
 6U2  C4   H7   single    0.970  0.020  1.090
 6U2  C6   H8   single    0.970  0.020  1.090
 6U2  C6   H9   single    0.970  0.020  1.090
 6U2  C7   H10  single    0.970  0.020  1.090
 6U2  C7   H11  single    0.970  0.020  1.090
 6U2  C8   H12  single    0.970  0.020  1.090
 6U2  C8   H13  single    0.970  0.020  1.090
 6U2  C9   H14  single    0.970  0.020  1.090
 6U2  C9   H15  single    0.970  0.020  1.090
 6U2  C10  H16  single    0.970  0.020  1.090
 6U2  C10  H17  single    0.970  0.020  1.090
 6U2  C13  H18  single    0.930  0.020  1.080
 6U2  C14  H21  single    0.930  0.020  1.080
 6U2  C15  H22  single    0.930  0.020  1.080
 6U2  C17  H23  single    0.930  0.020  1.080
 6U2  C18  H24  single    0.970  0.020  1.090
 6U2  C18  H25  single    0.970  0.020  1.090
 6U2  N21  H26  single    0.860  0.020  1.020
 6U2  C25  H27  single    0.930  0.020  1.080
 6U2  C28  H28  single    0.930  0.020  1.080
 6U2  N29  H30  single    0.860  0.020  1.020
 6U2  C33  H29  single    0.930  0.020  1.080
 6U2  C34  H31  single    0.930  0.020  1.080
 6U2  C35  H32  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
 6U2  H3   C1   H2   107.70  3.000
 6U2  H3   C1   H1   107.71  3.000
 6U2  H2   C1   H1   107.77  3.000
 6U2  H3   C1   N2   113.32  3.000
 6U2  H2   C1   N2   110.13  3.000
 6U2  H1   C1   N2   110.02  3.000
 6U2  H5   C3   H4   107.05  3.000
 6U2  H5   C3   N2   109.24  3.000
 6U2  H4   C3   N2   111.67  3.000
 6U2  H5   C3   C4   108.96  3.000
 6U2  H4   C3   C4   109.25  3.000
 6U2  N2   C3   C4   110.57  3.000
 6U2  H7   C4   H6   107.04  3.000
 6U2  H7   C4   N5   109.08  3.000
 6U2  H6   C4   N5   111.59  3.000
 6U2  H7   C4   C3   109.00  3.000
 6U2  H6   C4   C3   109.00  3.000
 6U2  N5   C4   C3   111.02  3.000
 6U2  H9   C6   H8   107.06  3.000
 6U2  H9   C6   N5   111.37  3.000
 6U2  H8   C6   N5   109.85  3.000
 6U2  H9   C6   C7   109.32  3.000
 6U2  H8   C6   C7   108.33  3.000
 6U2  N5   C6   C7   110.79  3.000
 6U2  H11  C7   H10  106.99  3.000
 6U2  H11  C7   N2   111.61  3.000
 6U2  H10  C7   N2   109.25  3.000
 6U2  H11  C7   C6   109.02  3.000
 6U2  H10  C7   C6   108.96  3.000
 6U2  N2   C7   C6   110.91  3.000
 6U2  H13  C8   H12  106.10  3.000
 6U2  H13  C8   N5   111.48  3.000
 6U2  H12  C8   N5   107.37  3.000
 6U2  H13  C8   C9   109.44  3.000
 6U2  H12  C8   C9   108.38  3.000
 6U2  N5   C8   C9   113.72  3.000
 6U2  H15  C9   H14  107.52  3.000
 6U2  H15  C9   C10  109.19  3.000
 6U2  H14  C9   C10  109.96  3.000
 6U2  H15  C9   C8   111.07  3.000
 6U2  H14  C9   C8   109.25  3.000
 6U2  C10  C9   C8   109.81  3.000
 6U2  H17  C10  H16  107.39  3.000
 6U2  H17  C10  O11  110.35  3.000
 6U2  H16  C10  O11  110.22  3.000
 6U2  H17  C10  C9   109.99  3.000
 6U2  H16  C10  C9   110.30  3.000
 6U2  O11  C10  C9   108.59  3.000
 6U2  C17  C12  O11  116.15  3.000
 6U2  O11  C12  C13  124.27  3.000
 6U2  C17  C12  C13  119.58  3.000
 6U2  H18  C13  C14  119.06  3.000
 6U2  H18  C13  C12  121.67  3.000
 6U2  C14  C13  C12  119.27  3.000
 6U2  C7   N2   C3   109.95  3.000
 6U2  C7   N2   C1   111.91  3.000
 6U2  C3   N2   C1   111.88  3.000
 6U2  C8   N5   C6   112.90  3.000
 6U2  C6   N5   C4   109.75  3.000
 6U2  C8   N5   C4   110.69  3.000
 6U2  C12  O11  C10  118.60  3.000
 6U2  H21  C14  C15  119.91  3.000
 6U2  H21  C14  C13  118.94  3.000
 6U2  C15  C14  C13  121.15  3.000
 6U2  H22  C15  C16  120.10  3.000
 6U2  H22  C15  C14  120.25  3.000
 6U2  C16  C15  C14  119.65  3.000
 6U2  C18  C16  C17  120.21  3.000
 6U2  C17  C16  C15  119.57  3.000
 6U2  C18  C16  C15  120.21  3.000
 6U2  H23  C17  C16  120.24  3.000
 6U2  H23  C17  C12  118.99  3.000
 6U2  C16  C17  C12  120.77  3.000
 6U2  H25  C18  H24  105.95  3.000
 6U2  H25  C18  C19  108.54  3.000
 6U2  H24  C18  C19  107.93  3.000
 6U2  H25  C18  C16  110.66  3.000
 6U2  H24  C18  C16  111.08  3.000
 6U2  C19  C18  C16  112.41  3.000
 6U2  N21  C19  O20  121.29  3.000
 6U2  O20  C19  C18  124.59  3.000
 6U2  N21  C19  C18  114.12  3.000
 6U2  H26  N21  C22  115.56  3.000
 6U2  H26  N21  C19  119.80  3.000
 6U2  C22  N21  C19  124.64  3.000
 6U2  S26  C22  N23  115.41  3.000
 6U2  S26  C22  N21  123.07  3.000
 6U2  N23  C22  N21  121.53  3.000
 6U2  C24  N23  C22  111.14  3.000
 6U2  C27  C24  C25  126.60  3.000
 6U2  C25  C24  N23  114.49  3.000
 6U2  C27  C24  N23  118.91  3.000
 6U2  H27  C25  S26  120.85  3.000
 6U2  H27  C25  C24  128.50  3.000
 6U2  S26  C25  C24  110.65  3.000
 6U2  C25  S26  C22   88.32  3.000
 6U2  C32  C27  C28  106.00  3.000
 6U2  C32  C27  C24  127.40  3.000
 6U2  C28  C27  C24  126.60  3.000
 6U2  H28  C28  N29  120.32  3.000
 6U2  H28  C28  C27  129.40  3.000
 6U2  N29  C28  C27  110.27  3.000
 6U2  H30  N29  C31  125.43  3.000
 6U2  H30  N29  C28  125.24  3.000
 6U2  C31  N29  C28  109.32  3.000
 6U2  N36  C31  C32  126.73  3.000
 6U2  C32  C31  N29  107.67  3.000
 6U2  N36  C31  N29  125.60  3.000
 6U2  C33  C32  C31  116.58  3.000
 6U2  C33  C32  C27  136.68  3.000
 6U2  C31  C32  C27  106.74  3.000
 6U2  H29  C33  C34  121.22  3.000
 6U2  H29  C33  C32  121.23  3.000
 6U2  C34  C33  C32  117.54  3.000
 6U2  H31  C34  C35  119.25  3.000
 6U2  H31  C34  C33  120.66  3.000
 6U2  C35  C34  C33  120.09  3.000
 6U2  H32  C35  N36  116.33  3.000
 6U2  H32  C35  C34  119.68  3.000
 6U2  N36  C35  C34  123.99  3.000
 6U2  C35  N36  C31  115.06  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
 6U2  CONST_01  C15  C16  C17  C12     0.00   0.0  0
 6U2  CONST_02  C15  C14  C13  C12     0.00   0.0  0
 6U2  CONST_03  C16  C15  C14  C13     0.00   0.0  0
 6U2  CONST_04  C16  C17  C12  C13     0.00   0.0  0
 6U2  CONST_05  C17  C16  C15  C14     0.00   0.0  0
 6U2  CONST_06  C17  C12  C13  C14     0.00   0.0  0
 6U2  CONST_07  C27  C24  N23  C22   180.00   0.0  0
 6U2  CONST_08  C25  C24  N23  C22     0.00   0.0  0
 6U2  CONST_09  C24  C25  S26  C22     0.00   0.0  0
 6U2  CONST_10  C28  C27  C24  N23   180.00   0.0  0
 6U2  CONST_11  C32  C27  C24  N23     0.00   0.0  0
 6U2  CONST_12  S26  C25  C24  N23     0.00   0.0  0
 6U2  CONST_13  C25  S26  C22  N23     0.00   0.0  0
 6U2  CONST_14  N29  C28  C27  C24   180.00   0.0  0
 6U2  CONST_15  C31  C32  C27  C24   180.00   0.0  0
 6U2  CONST_16  C33  C32  C27  C24     0.00   0.0  0
 6U2  CONST_17  S26  C22  N23  C24     0.00   0.0  0
 6U2  CONST_18  C28  C27  C24  C25     0.00   0.0  0
 6U2  CONST_19  C32  C27  C24  C25   180.00   0.0  0
 6U2  CONST_20  C27  C24  C25  S26   180.00   0.0  0
 6U2  CONST_21  C31  N29  C28  C27     0.00   0.0  0
 6U2  CONST_22  N36  C31  C32  C27   180.00   0.0  0
 6U2  CONST_23  N29  C31  C32  C27     0.00   0.0  0
 6U2  CONST_24  C34  C33  C32  C27   180.00   0.0  0
 6U2  CONST_25  N36  C31  N29  C28   180.00   0.0  0
 6U2  CONST_26  C32  C31  N29  C28     0.00   0.0  0
 6U2  CONST_27  C31  C32  C27  C28     0.00   0.0  0
 6U2  CONST_28  C33  C32  C27  C28   180.00   0.0  0
 6U2  CONST_29  C35  N36  C31  N29   180.00   0.0  0
 6U2  CONST_30  C33  C32  C31  N29   180.00   0.0  0
 6U2  CONST_31  C32  C27  C28  N29     0.00   0.0  0
 6U2  CONST_32  C34  C35  N36  C31     0.00   0.0  0
 6U2  CONST_33  C34  C33  C32  C31     0.00   0.0  0
 6U2  CONST_34  C35  N36  C31  C32     0.00   0.0  0
 6U2  CONST_35  C35  C34  C33  C32     0.00   0.0  0
 6U2  CONST_36  N36  C35  C34  C33     0.00   0.0  0
 6U2  CONST_37  N36  C31  C32  C33     0.00   0.0  0
 6U2  CONST_38  C18  C16  C17  C12   180.00   0.0  0
 6U2  CONST_39  C16  C17  C12  O11   180.00   0.0  0
 6U2  CONST_40  C14  C13  C12  O11   180.00   0.0  0
 6U2  CONST_41  C18  C16  C15  C14   180.00   0.0  0
 6U2  CONST_42  C24  N23  C22  N21   180.00   0.0  0
 6U2  CONST_43  C25  S26  C22  N21   180.00   0.0  0
 6U2  CONST_44  H21  C14  C13  C12   180.00   0.0  0
 6U2  CONST_45  H22  C15  C14  C13   180.00   0.0  0
 6U2  CONST_46  H23  C17  C12  C13   180.00   0.0  0
 6U2  CONST_47  H18  C13  C14  C15   180.00   0.0  0
 6U2  CONST_48  H27  C25  S26  C22   180.00   0.0  0
 6U2  CONST_49  H28  C28  C27  C24     0.00   0.0  0
 6U2  CONST_50  H30  N29  C28  C27   180.00   0.0  0
 6U2  CONST_51  H29  C33  C32  C27     0.00   0.0  0
 6U2  CONST_52  H32  C35  N36  C31   180.00   0.0  0
 6U2  CONST_53  H31  C34  C33  C32   180.00   0.0  0
 6U2  CONST_54  N23  C22  N21  C19   180.00   0.0  0
 6U2  CONST_55  S26  C22  N21  C19     0.00   0.0  0
 6U2  CONST_56  H26  N21  C22  N23     0.00   0.0  0
 6U2  CONST_57  C22  N21  C19  C18   180.00   0.0  0
 6U2  CONST_58  C22  N21  C19  O20     0.00   0.0  0
 6U2  Var_01    C6   N5   C4   C3     57.18  30.0  1
 6U2  Var_02    C6   C7   N2   C3    -57.40  30.0  1
 6U2  Var_03    C7   C6   N5   C4    -56.82  30.0  1
 6U2  Var_04    C7   N2   C3   C4     57.43  30.0  1
 6U2  Var_05    N5   C4   C3   N2    -57.96  30.0  1
 6U2  Var_06    N5   C6   C7   N2     57.57  30.0  1
 6U2  Var_07    C9   C8   N5   C4    167.75  30.0  2
 6U2  Var_08    C17  C12  O11  C10  -178.68  30.0  2
 6U2  Var_09    C19  C18  C16  C15    89.49  30.0  2
 6U2  Var_10    H1   C1   N2   C3     58.65  30.0  3
 6U2  Var_11    N5   C8   C9   C10  -173.11  30.0  3
 6U2  Var_12    N21  C19  C18  C16  -175.08  30.0  1
 6U2  Var_13    H16  C10  O11  C12    59.45  30.0  1
 6U2  Var_14    O11  C10  C9   C8   -178.68  30.0  2

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
 6U2  plan-1  N21  0.020
 6U2  plan-1  C22  0.020
 6U2  plan-1  N23  0.020
 6U2  plan-1  C24  0.020
 6U2  plan-1  C25  0.020
 6U2  plan-1  S26  0.020
 6U2  plan-1  C27  0.020
 6U2  plan-1  H27  0.020
 6U2  plan-2  C12  0.020
 6U2  plan-2  C13  0.020
 6U2  plan-2  O11  0.020
 6U2  plan-2  C14  0.020
 6U2  plan-2  C15  0.020
 6U2  plan-2  C16  0.020
 6U2  plan-2  C17  0.020
 6U2  plan-2  C18  0.020
 6U2  plan-2  H18  0.020
 6U2  plan-2  H21  0.020
 6U2  plan-2  H22  0.020
 6U2  plan-2  H23  0.020
 6U2  plan-3  C24  0.020
 6U2  plan-3  C27  0.020
 6U2  plan-3  C28  0.020
 6U2  plan-3  N29  0.020
 6U2  plan-3  C31  0.020
 6U2  plan-3  C32  0.020
 6U2  plan-3  C33  0.020
 6U2  plan-3  C34  0.020
 6U2  plan-3  C35  0.020
 6U2  plan-3  N36  0.020
 6U2  plan-3  H28  0.020
 6U2  plan-3  H30  0.020
 6U2  plan-3  H29  0.020
 6U2  plan-3  H31  0.020
 6U2  plan-3  H32  0.020
 6U2  plan-4  C18  0.020
 6U2  plan-4  C19  0.020
 6U2  plan-4  O20  0.020
 6U2  plan-4  N21  0.020
 6U2  plan-4  C22  0.020
 6U2  plan-4  H26  0.020

