# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 12:45:30 2022
#   Inital geometry file: a 139 line input string
#   Ligand name: 2-azanyl-~{N}-[2-bromanyl-5-[4-[3-(dimethylamino)propylsulfonyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCC[S](=O)(=O)N1CCN(CC1)c2ccc(Br)c(NC(=O)c3coc(N)n3)c2
#
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
 RLK  RLK  "2-azanyl-~{N}-[2-bromanyl-5-[4-[3-(dimethylamino)propylsulfonyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide"
  ligand  58  31  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_RLK
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
 RLK  C14  C   CH2   0  -0.301  28.1588  57.3374   9.7308
 RLK  C11  C   CH2   0  -0.295  30.4687  55.9975  10.7092
 RLK  C12  C   CH2   0  -0.310  29.0704  55.4491  10.9184
 RLK  C01  C   CH3   0  -0.518  29.6560  55.5850   3.0241
 RLK  N02  N   NT    0  -0.406  30.1157  55.1926   4.3394
 RLK  C03  C   CH3   0  -0.525  30.9068  53.9829   4.2622
 RLK  C04  C   CH2   0  -0.251  30.8227  56.2818   4.9844
 RLK  C05  C   CH2   0  -0.451  31.0470  56.0508   6.4751
 RLK  C06  C   CH2   0  -0.627  31.6627  57.2903   7.1008
 RLK  O08  O   OS    0  -0.665  32.8220  55.9429   9.0686
 RLK  O09  O   OS    0  -0.660  32.5024  58.4117   9.3269
 RLK  N10  N   N     0  -0.593  30.4992  56.7872   9.4807
 RLK  N13  N   NT    0  -0.529  28.0903  56.5141  10.9260
 RLK  C15  C   CH2   0  -0.313  29.5545  57.8975   9.5389
 RLK  C16  C   CR6   0   0.403  26.8557  56.2818  11.5133
 RLK  C17  C   CR16  0  -0.412  26.5197  55.0303  12.0362
 RLK  C18  C   CR6   0   0.450  25.3270  54.8111  12.7187
 RLK  N19  N   NH1   0  -0.759  25.0598  53.5474  13.2612
 RLK  C20  C   C     0   0.471  25.9093  52.8671  14.0732
 RLK  O21  O   O     0  -0.449  27.0200  53.2490  14.3951
 RLK  C22  C   CR5   0   0.030  25.3617  51.5911  14.5583
 RLK  C23  C   CR15  0  -0.016  25.9860  50.7050  15.3567
 RLK  O24  O   O     0  -0.412  25.1209  49.6746  15.5568
 RLK  C25  C   CR5   0   0.665  24.0133  49.9994  14.8702
 RLK  N26  N   NH2   0  -0.846  23.0055  49.1064  14.8583
 RLK  N27  N   N     0  -0.507  24.0941  51.1327  14.2523
 RLK  C28  C   CR6   0  -0.223  24.4083  55.8515  12.8271
 RLK  BR1  BR  BR    0  -0.043  22.7806  55.6163  13.7517
 RLK  C30  C   CR16  0  -0.221  24.7009  57.0877  12.2670
 RLK  C31  C   CR16  0  -0.340  25.9062  57.3086  11.6323
 RLK  H1   H   HCH2  0   0.270  27.4753  58.1796   9.8012
 RLK  H2   H   HCH2  0   0.237  27.8753  56.7585   8.8408
 RLK  H3   H   HCH2  0   0.279  31.1547  55.1574  10.6324
 RLK  H4   H   HCH2  0   0.241  30.7598  56.6014  11.5765
 RLK  H5   H   HCH2  0   0.232  28.8522  54.6973  10.1466
 RLK  H6   H   HCH2  0   0.268  29.0743  54.9439  11.8840
 RLK  H7   H   HCH3  0   0.232  29.0092  56.4607   3.0966
 RLK  H8   H   HCH3  0   0.190  30.4748  55.8293   2.3289
 RLK  H9   H   HCH3  0   0.231  29.0736  54.7780   2.5771
 RLK  H11  H   HCH3  0   0.236  31.1657  53.6173   5.2557
 RLK  H12  H   HCH3  0   0.234  30.3315  53.1979   3.7697
 RLK  H13  H   HCH3  0   0.190  31.8441  54.1156   3.6983
 RLK  H14  H   HCH2  0   0.193  31.7910  56.4882   4.4943
 RLK  H15  H   HCH2  0   0.233  30.2198  57.1865   4.8658
 RLK  H16  H   HCH2  0   0.248  30.0905  55.8269   6.9504
 RLK  H17  H   HCH2  0   0.250  31.7054  55.1974   6.6419
 RLK  H18  H   HCH2  0   0.314  32.6373  57.5238   6.6629
 RLK  H19  H   HCH2  0   0.300  31.0315  58.1708   6.9697
 RLK  H20  H   HCH2  0   0.252  29.7977  58.5861  10.3561
 RLK  H21  H   HCH2  0   0.275  29.5667  58.4615   8.6064
 RLK  H22  H   HCR6  0   0.285  27.1789  54.1864  11.9055
 RLK  H23  H   HNH1  0   0.414  24.1391  53.1482  13.1347
 RLK  H24  H   HCR5  0   0.308  26.9516  50.6524  15.8299
 RLK  H25  H   HNH2  0   0.409  22.9375  48.4666  15.6344
 RLK  H26  H   HNH2  0   0.408  22.1187  49.4567  14.5337
 RLK  H27  H   HCR6  0   0.279  23.9951  57.9037  12.3481
 RLK  H28  H   HCR6  0   0.273  26.1055  58.3019  11.2557
 RLK  S07  S   S     0   1.373  32.0013  57.1272   8.8494

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
 RLK  C01  N02  single    1.447  0.020  1.447
 RLK  C03  N02  single    1.448  0.020  1.448
 RLK  N02  C04  single    1.450  0.020  1.450
 RLK  C04  C05  single    1.525  0.020  1.525
 RLK  C05  C06  single    1.519  0.020  1.519
 RLK  C06  S07  single    1.788  0.020  1.788
 RLK  S07  O08  double    1.457  0.020  1.457
 RLK  S07  N10  single    1.664  0.020  1.664
 RLK  S07  O09  double    1.459  0.020  1.459
 RLK  N10  C15  single    1.459  0.020  1.459
 RLK  N10  C11  single    1.461  0.020  1.461
 RLK  C15  C14  single    1.516  0.020  1.516
 RLK  C14  N13  single    1.453  0.020  1.453
 RLK  C11  C12  single    1.516  0.020  1.516
 RLK  C12  N13  single    1.447  0.020  1.447
 RLK  N13  C16  single    1.387  0.020  1.387
 RLK  C16  C31  aromatic  1.404  0.020  1.404
 RLK  C16  C17  aromatic  1.397  0.020  1.397
 RLK  C31  C30  aromatic  1.380  0.020  1.380
 RLK  C17  C18  aromatic  1.392  0.020  1.392
 RLK  C30  C28  aromatic  1.388  0.020  1.388
 RLK  C18  C28  aromatic  1.392  0.020  1.392
 RLK  C18  N19  single    1.401  0.020  1.401
 RLK  C28  BR1  single    1.887  0.020  1.887
 RLK  O21  C20  double    1.218  0.020  1.218
 RLK  N19  C20  single    1.358  0.020  1.358
 RLK  C20  C22  single    1.471  0.020  1.471
 RLK  C23  C22  aromatic  1.346  0.020  1.346
 RLK  C23  O24  aromatic  1.360  0.020  1.360
 RLK  C22  N27  aromatic  1.382  0.020  1.382
 RLK  O24  C25  aromatic  1.343  0.020  1.343
 RLK  N27  C25  aromatic  1.293  0.020  1.293
 RLK  C25  N26  single    1.347  0.020  1.347
 RLK  C14  H1   single    0.970  0.020  1.090
 RLK  C14  H2   single    0.970  0.020  1.090
 RLK  C11  H3   single    0.970  0.020  1.090
 RLK  C11  H4   single    0.970  0.020  1.090
 RLK  C12  H5   single    0.970  0.020  1.090
 RLK  C12  H6   single    0.970  0.020  1.090
 RLK  C01  H7   single    0.970  0.020  1.090
 RLK  C01  H8   single    0.970  0.020  1.090
 RLK  C01  H9   single    0.970  0.020  1.090
 RLK  C03  H11  single    0.970  0.020  1.090
 RLK  C03  H12  single    0.970  0.020  1.090
 RLK  C03  H13  single    0.970  0.020  1.090
 RLK  C04  H14  single    0.970  0.020  1.090
 RLK  C04  H15  single    0.970  0.020  1.090
 RLK  C05  H16  single    0.970  0.020  1.090
 RLK  C05  H17  single    0.970  0.020  1.090
 RLK  C06  H18  single    0.970  0.020  1.090
 RLK  C06  H19  single    0.970  0.020  1.090
 RLK  C15  H20  single    0.970  0.020  1.090
 RLK  C15  H21  single    0.970  0.020  1.090
 RLK  C17  H22  single    0.930  0.020  1.080
 RLK  N19  H23  single    0.860  0.020  1.020
 RLK  C23  H24  single    0.930  0.020  1.080
 RLK  N26  H25  single    0.890  0.020  1.040
 RLK  N26  H26  single    0.890  0.020  1.040
 RLK  C30  H27  single    0.930  0.020  1.080
 RLK  C31  H28  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
 RLK  H2   C14  H1   107.36  3.000
 RLK  H2   C14  C15  109.25  3.000
 RLK  H1   C14  C15  107.51  3.000
 RLK  H2   C14  N13  110.83  3.000
 RLK  H1   C14  N13  110.86  3.000
 RLK  C15  C14  N13  110.91  3.000
 RLK  H4   C11  H3   108.30  3.000
 RLK  H4   C11  N10  111.23  3.000
 RLK  H3   C11  N10  110.19  3.000
 RLK  H4   C11  C12  109.57  3.000
 RLK  H3   C11  C12  108.18  3.000
 RLK  N10  C11  C12  109.32  3.000
 RLK  H6   C12  H5   107.81  3.000
 RLK  H6   C12  N13  109.81  3.000
 RLK  H5   C12  N13  111.86  3.000
 RLK  H6   C12  C11  106.66  3.000
 RLK  H5   C12  C11  109.48  3.000
 RLK  N13  C12  C11  111.04  3.000
 RLK  H9   C01  H8   107.59  3.000
 RLK  H9   C01  H7   107.73  3.000
 RLK  H8   C01  H7   107.73  3.000
 RLK  H9   C01  N02  109.95  3.000
 RLK  H8   C01  N02  113.42  3.000
 RLK  H7   C01  N02  110.21  3.000
 RLK  C04  N02  C03  112.65  3.000
 RLK  C04  N02  C01  110.82  3.000
 RLK  C03  N02  C01  110.59  3.000
 RLK  H13  C03  H12  107.72  3.000
 RLK  H13  C03  H11  107.75  3.000
 RLK  H12  C03  H11  107.19  3.000
 RLK  H13  C03  N02  113.05  3.000
 RLK  H12  C03  N02  109.71  3.000
 RLK  H11  C03  N02  111.20  3.000
 RLK  H15  C04  H14  106.29  3.000
 RLK  H15  C04  C05  108.20  3.000
 RLK  H14  C04  C05  109.45  3.000
 RLK  H15  C04  N02  107.72  3.000
 RLK  H14  C04  N02  111.74  3.000
 RLK  C05  C04  N02  113.13  3.000
 RLK  H17  C05  H16  107.57  3.000
 RLK  H17  C05  C06  109.32  3.000
 RLK  H16  C05  C06  110.08  3.000
 RLK  H17  C05  C04  110.90  3.000
 RLK  H16  C05  C04  109.14  3.000
 RLK  C06  C05  C04  109.80  3.000
 RLK  H19  C06  H18  107.16  3.000
 RLK  H19  C06  S07  107.49  3.000
 RLK  H18  C06  S07  104.02  3.000
 RLK  H19  C06  C05  112.00  3.000
 RLK  H18  C06  C05  111.75  3.000
 RLK  S07  C06  C05  113.90  3.000
 RLK  C15  N10  S07  116.36  3.000
 RLK  C15  N10  C11  111.37  3.000
 RLK  S07  N10  C11  116.63  3.000
 RLK  C16  N13  C12  118.80  3.000
 RLK  C16  N13  C14  119.03  3.000
 RLK  C12  N13  C14  112.38  3.000
 RLK  H21  C15  H20  108.08  3.000
 RLK  H21  C15  N10  110.64  3.000
 RLK  H20  C15  N10  111.36  3.000
 RLK  H21  C15  C14  108.05  3.000
 RLK  H20  C15  C14  110.00  3.000
 RLK  N10  C15  C14  108.66  3.000
 RLK  C31  C16  C17  117.44  3.000
 RLK  C17  C16  N13  121.51  3.000
 RLK  C31  C16  N13  121.04  3.000
 RLK  H22  C17  C18  117.39  3.000
 RLK  H22  C17  C16  120.55  3.000
 RLK  C18  C17  C16  122.05  3.000
 RLK  C28  C18  N19  121.20  3.000
 RLK  N19  C18  C17  119.70  3.000
 RLK  C28  C18  C17  119.09  3.000
 RLK  H23  N19  C20  116.52  3.000
 RLK  H23  N19  C18  118.76  3.000
 RLK  C20  N19  C18  124.34  3.000
 RLK  C22  C20  O21  121.63  3.000
 RLK  C22  C20  N19  113.51  3.000
 RLK  O21  C20  N19  124.86  3.000
 RLK  N27  C22  C23  109.77  3.000
 RLK  N27  C22  C20  123.78  3.000
 RLK  C23  C22  C20  126.44  3.000
 RLK  H24  C23  O24  117.95  3.000
 RLK  H24  C23  C22  135.13  3.000
 RLK  O24  C23  C22  106.92  3.000
 RLK  C25  O24  C23  105.43  3.000
 RLK  N27  C25  N26  128.58  3.000
 RLK  N26  C25  O24  117.47  3.000
 RLK  N27  C25  O24  113.88  3.000
 RLK  H26  N26  H25  114.17  3.000
 RLK  H26  N26  C25  115.54  3.000
 RLK  H25  N26  C25  117.68  3.000
 RLK  C25  N27  C22  104.01  3.000
 RLK  C30  C28  BR1  119.38  3.000
 RLK  BR1  C28  C18  120.95  3.000
 RLK  C30  C28  C18  119.66  3.000
 RLK  H27  C30  C31  118.91  3.000
 RLK  H27  C30  C28  120.25  3.000
 RLK  C31  C30  C28  120.81  3.000
 RLK  H28  C31  C30  117.93  3.000
 RLK  H28  C31  C16  121.20  3.000
 RLK  C30  C31  C16  120.85  3.000
 RLK  N10  S07  O09  111.45  3.000
 RLK  O09  S07  O08  118.21  3.000
 RLK  N10  S07  O08  106.57  3.000
 RLK  O09  S07  C06  107.74  3.000
 RLK  N10  S07  C06  102.63  3.000
 RLK  O08  S07  C06  109.13  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
 RLK  CONST_01  C28  C30  C31  C16     0.00   0.0  0
 RLK  CONST_02  C28  C18  C17  C16     0.00   0.0  0
 RLK  CONST_03  C30  C31  C16  C17     0.00   0.0  0
 RLK  CONST_04  C30  C28  C18  C17     0.00   0.0  0
 RLK  CONST_05  C31  C16  C17  C18     0.00   0.0  0
 RLK  CONST_06  C31  C30  C28  C18     0.00   0.0  0
 RLK  CONST_07  C25  O24  C23  C22     0.00   0.0  0
 RLK  CONST_08  O24  C25  N27  C22     0.00   0.0  0
 RLK  CONST_09  C25  N27  C22  C23     0.00   0.0  0
 RLK  CONST_10  N27  C25  O24  C23     0.00   0.0  0
 RLK  CONST_11  N27  C22  C23  O24     0.00   0.0  0
 RLK  CONST_12  C30  C31  C16  N13   180.00   0.0  0
 RLK  CONST_13  C18  C17  C16  N13   180.00   0.0  0
 RLK  CONST_14  N19  C18  C17  C16   180.00   0.0  0
 RLK  CONST_15  BR1  C28  C18  C17   180.00   0.0  0
 RLK  CONST_16  C30  C28  C18  N19   180.00   0.0  0
 RLK  CONST_17  O24  C23  C22  C20   180.00   0.0  0
 RLK  CONST_18  C25  N27  C22  C20   180.00   0.0  0
 RLK  CONST_19  N26  C25  N27  C22   180.00   0.0  0
 RLK  CONST_20  N26  C25  O24  C23   180.00   0.0  0
 RLK  CONST_21  C31  C30  C28  BR1   180.00   0.0  0
 RLK  CONST_22  H28  C31  C16  N13     0.00   0.0  0
 RLK  CONST_23  H22  C17  C16  N13     0.00   0.0  0
 RLK  CONST_24  H27  C30  C31  C16   180.00   0.0  0
 RLK  CONST_25  H28  C31  C16  C17   180.00   0.0  0
 RLK  CONST_26  H27  C30  C28  C18   180.00   0.0  0
 RLK  CONST_27  H24  C23  O24  C25   180.00   0.0  0
 RLK  CONST_28  H24  C23  C22  N27   180.00   0.0  0
 RLK  CONST_29  H28  C31  C30  C28   180.00   0.0  0
 RLK  CONST_30  H22  C17  C18  C28   180.00   0.0  0
 RLK  CONST_31  H22  C17  C16  C31   180.00   0.0  0
 RLK  CONST_32  C22  C20  N19  C18   180.00   0.0  0
 RLK  CONST_37  H26  N26  C25  O24   180.00   0.0  0
 RLK  CONST_41  O21  C20  N19  C18     0.00   0.0  0
 RLK  CONST_42  H23  N19  C20  C22     0.00   0.0  0
 RLK  CONST_43  H23  N19  C20  O21   180.00   0.0  0
 RLK  Var_01    C11  N10  C15  C14   -59.94  30.0  1
 RLK  Var_02    C11  C12  N13  C14    54.71  30.0  1
 RLK  Var_03    C31  C16  N13  C14   -41.27  30.0  2
 RLK  Var_04    C17  C16  N13  C14   140.24  30.0  2
 RLK  Var_05    C16  N13  C12  C11  -159.67  30.0  1
 RLK  Var_06    C15  N10  C11  C12    59.36  30.0  1
 RLK  Var_07    C15  C14  N13  C12   -55.60  30.0  1
 RLK  Var_08    C31  C16  N13  C12   175.40  30.0  2
 RLK  Var_09    C17  C16  N13  C12    -3.09  30.0  2
 RLK  Var_10    N13  C14  C15  N10    57.00  30.0  1
 RLK  Var_11    N13  C12  C11  N10   -55.57  30.0  1
 RLK  Var_12    C16  N13  C14  C15   158.87  30.0  1
 RLK  Var_13    S07  N10  C15  C14   163.08  30.0  1
 RLK  Var_14    S07  N10  C11  C12  -163.79  30.0  1
 RLK  Var_15    H5   C12  N13  C14   -67.93  30.0  1
 RLK  Var_16    H6   C12  N13  C14   172.42  30.0  1
 RLK  Var_17    H20  C15  N10  C11    61.38  30.0  1
 RLK  Var_18    H21  C15  N10  C11  -178.40  30.0  1
 RLK  Var_19    H1   C14  N13  C12  -174.95  30.0  1
 RLK  Var_20    H2   C14  N13  C12    65.93  30.0  1
 RLK  Var_21    H1   C14  C15  N10   178.35  30.0  1
 RLK  Var_22    H2   C14  C15  N10   -65.45  30.0  1
 RLK  Var_23    H5   C12  C11  N10    68.44  30.0  1
 RLK  Var_24    H6   C12  C11  N10  -175.18  30.0  1
 RLK  Var_25    H20  C15  C14  N13   -65.15  30.0  1
 RLK  Var_26    H21  C15  C14  N13   177.08  30.0  1
 RLK  Var_27    H3   C11  C12  N13  -175.57  30.0  1
 RLK  Var_28    H4   C11  C12  N13    66.56  30.0  1
 RLK  Var_29    H3   C11  N10  C15   178.13  30.0  1
 RLK  Var_30    H4   C11  N10  C15   -61.76  30.0  1
 RLK  Var_31    H1   C14  N13  C16    39.52  30.0  1
 RLK  Var_32    H2   C14  N13  C16   -79.60  30.0  1
 RLK  Var_33    H5   C12  N13  C16    77.69  30.0  1
 RLK  Var_34    H6   C12  N13  C16   -41.96  30.0  1
 RLK  Var_35    C06  S07  N10  C11   151.92  30.0  2
 RLK  Var_36    O08  S07  N10  C11    37.27  30.0  2
 RLK  Var_37    O09  S07  N10  C11   -93.03  30.0  2
 RLK  Var_38    C15  N10  S07  C06   -73.38  30.0  3
 RLK  Var_39    C15  N10  S07  O08   171.97  30.0  3
 RLK  Var_40    C15  N10  S07  O09    41.67  30.0  3
 RLK  Var_41    C23  C22  C20  N19   178.93  30.0  2
 RLK  Var_42    N27  C22  C20  N19    -1.54  30.0  2
 RLK  Var_43    C23  C22  C20  O21    -1.43  30.0  2
 RLK  Var_44    N27  C22  C20  O21   178.11  30.0  2
 RLK  Var_45    H20  C15  N10  S07   -75.60  30.0  1
 RLK  Var_46    H21  C15  N10  S07    44.62  30.0  1
 RLK  Var_47    H3   C11  N10  S07   -45.02  30.0  1
 RLK  Var_48    H4   C11  N10  S07    75.09  30.0  1
 RLK  Var_49    N10  S07  C06  C05   -58.60  30.0  3
 RLK  Var_50    H18  C06  S07  N10   179.51  30.0  1
 RLK  Var_51    H19  C06  S07  N10    66.09  30.0  1
 RLK  Var_52    C05  C04  N02  C01   166.64  30.0  3
 RLK  Var_53    C06  C05  C04  N02  -174.26  30.0  3
 RLK  Var_54    C05  C04  N02  C03   -68.86  30.0  3
 RLK  Var_55    S07  C06  C05  C04  -178.93  30.0  3
 RLK  Var_56    O08  S07  C06  C05    54.17  30.0  3
 RLK  Var_57    O09  S07  C06  C05  -176.31  30.0  3
 RLK  Var_58    H11  C03  N02  C01  -173.73  30.0  3
 RLK  Var_59    H12  C03  N02  C01   -55.33  30.0  3
 RLK  Var_60    H13  C03  N02  C01    64.92  30.0  3
 RLK  Var_61    H14  C04  N02  C01   -69.29  30.0  3
 RLK  Var_62    H15  C04  N02  C01    47.10  30.0  3
 RLK  Var_63    H16  C05  C04  N02   -53.52  30.0  3
 RLK  Var_64    H17  C05  C04  N02    64.82  30.0  3
 RLK  Var_65    H7   C01  N02  C03   176.45  30.0  3
 RLK  Var_66    H8   C01  N02  C03   -62.67  30.0  3
 RLK  Var_67    H9   C01  N02  C03    57.84  30.0  3
 RLK  Var_68    H14  C04  N02  C03    55.21  30.0  3
 RLK  Var_69    H15  C04  N02  C03   171.59  30.0  3
 RLK  Var_70    H7   C01  N02  C04   -57.89  30.0  3
 RLK  Var_71    H8   C01  N02  C04    62.98  30.0  3
 RLK  Var_72    H9   C01  N02  C04  -176.50  30.0  3
 RLK  Var_73    H11  C03  N02  C04    61.65  30.0  3
 RLK  Var_74    H12  C03  N02  C04  -179.95  30.0  3
 RLK  Var_75    H13  C03  N02  C04   -59.71  30.0  3
 RLK  Var_76    H18  C06  C05  C04   -61.41  30.0  3
 RLK  Var_77    H19  C06  C05  C04    58.83  30.0  3
 RLK  Var_78    H14  C04  C05  C06    60.42  30.0  1
 RLK  Var_79    H15  C04  C05  C06   -54.99  30.0  1
 RLK  Var_80    H16  C05  C06  S07    60.90  30.0  1
 RLK  Var_81    H17  C05  C06  S07   -57.06  30.0  1
 RLK  Var_82    H18  C06  S07  O08   -67.72  30.0  1
 RLK  Var_83    H19  C06  S07  O08   178.86  30.0  1
 RLK  Var_84    H18  C06  S07  O09    61.79  30.0  1
 RLK  Var_85    H19  C06  S07  O09   -51.63  30.0  1

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
 RLK  plan-1  C20  0.020
 RLK  plan-1  C22  0.020
 RLK  plan-1  C23  0.020
 RLK  plan-1  O24  0.020
 RLK  plan-1  C25  0.020
 RLK  plan-1  N26  0.020
 RLK  plan-1  N27  0.020
 RLK  plan-1  H24  0.020
 RLK  plan-2  N13  0.020
 RLK  plan-2  C16  0.020
 RLK  plan-2  C17  0.020
 RLK  plan-2  C18  0.020
 RLK  plan-2  N19  0.020
 RLK  plan-2  C28  0.020
 RLK  plan-2  BR1  0.020
 RLK  plan-2  C30  0.020
 RLK  plan-2  C31  0.020
 RLK  plan-2  H22  0.020
 RLK  plan-2  H27  0.020
 RLK  plan-2  H28  0.020
 RLK  plan-3  C25  0.020
 RLK  plan-3  N26  0.020
 RLK  plan-3  H25  0.020
 RLK  plan-3  H26  0.020
 RLK  plan-4  C18  0.020
 RLK  plan-4  N19  0.020
 RLK  plan-4  C20  0.020
 RLK  plan-4  O21  0.020
 RLK  plan-4  C22  0.020
 RLK  plan-4  H23  0.020

