# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  9 05:21:51 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: 5-chloro-N-[(2S)-2-({[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonyl}amino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)C(=O)[C@H](CNC(=O)c2sc(Cl)cc2)N[S](=O)(=O)c3cc(F)cc(N4CCCCC4=O)c3Cl
#
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
 6XS  6XS  5-chloro-N-[(2S)-2-({[2-chloro-5-fluoro-3-(2-oxopiperidin-1-yl)phenyl]sulfonyl}amino)-3-(4-methylpiperazin-1-yl)-3-oxopropyl]thiophene-2-carboxamide  ligand  67  39  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6XS
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
 6XS  C33   C   CR15  0  -0.180  -6.2271  -0.6280   0.6042
 6XS  C32   C   CR15  0  -0.121  -7.4200   0.1106   0.4312
 6XS  C31   C   CR5   0  -0.238  -7.3366   0.9496  -0.6377
 6XS  CL3   CL  CL    0  -0.059  -8.5387   2.0173  -1.1995
 6XS  S30   S   S2    0   0.298  -5.8268   0.8536  -1.4424
 6XS  C29   C   CR5   0  -0.319  -5.2700  -0.3423  -0.3276
 6XS  C28   C   C     0   0.570  -3.9377  -0.9782  -0.3786
 6XS  O39   O   O     0  -0.472  -3.6196  -1.8093   0.4613
 6XS  N27   N   NH1   0  -0.657  -3.1181  -0.6136  -1.3809
 6XS  C26   C   CH2   0  -0.283  -1.8001  -1.1695  -1.5164
 6XS  C17   C   CH1   0  -0.270  -0.7914  -0.5521  -0.5380
 6XS  C18   C   C     0   0.574   0.5597  -1.2563  -0.7159
 6XS  O38   O   O     0  -0.481   1.3251  -0.8309  -1.5707
 6XS  N19   N   NT    0  -0.450   0.8293  -2.3193   0.0588
 6XS  C20   C   CH2   0  -0.329   2.0664  -3.0660  -0.1039
 6XS  C21   C   CH2   0  -0.275   1.7643  -4.4817  -0.5632
 6XS  N22   N   NT    0  -0.415   0.8698  -5.1404   0.3669
 6XS  C25   C   CH3   0  -0.517   0.6254  -6.5151  -0.0051
 6XS  C23   C   CH2   0  -0.272  -0.3630  -4.3965   0.5130
 6XS  C24   C   CH2   0  -0.344  -0.0851  -2.9768   0.9790
 6XS  N16   N   NC1   0  -0.703  -0.6806   0.8717  -0.7991
 6XS  S15   S   S     0   1.394  -0.2471   1.8592   0.4430
 6XS  O36   O   OS    0  -0.633  -0.1477   3.2017  -0.0872
 6XS  O37   O   OS    0  -0.635  -1.1503   1.5838   1.5447
 6XS  C9    C   CR6   0  -0.160   1.3646   1.2822   0.9594
 6XS  C8    C   CR6   0  -0.065   2.4900   1.4156   0.1523
 6XS  CL4   CL  CL    0  -0.066   2.4409   2.2226  -1.3608
 6XS  C10   C   CR16  0  -0.424   1.4370   0.5977   2.1647
 6XS  C11   C   CR6   0   0.578   2.6464   0.0539   2.5414
 6XS  F13   F   F     0  -0.300   2.7247  -0.6050   3.6997
 6XS  C12   C   CR16  0  -0.444   3.7748   0.1659   1.7569
 6XS  C7    C   CR6   0   0.445   3.6970   0.8498   0.5545
 6XS  N3    N   NT    0  -0.571   4.8252   0.9169  -0.2886
 6XS  C2    C   CH2   0  -0.299   5.0062  -0.2216  -1.1931
 6XS  C1    C   CH2   0  -0.467   5.9864   0.0935  -2.3028
 6XS  C6    C   CH2   0  -0.456   7.2333   0.7312  -1.7173
 6XS  C5    C   CH2   0  -0.567   6.8587   2.0495  -1.0593
 6XS  C4    C   C     0   0.533   5.6511   1.9871  -0.1580
 6XS  O35   O   O     0  -0.489   5.4010   2.8740   0.6431
 6XS  H33   H   HCR5  0   0.285  -6.0820  -1.3517   1.3927
 6XS  H32   H   HCR5  0   0.296  -8.2920   0.0252   1.0620
 6XS  H27   H   HNH1  0   0.414  -3.3776   0.1081  -2.0328
 6XS  H261  H   HCH2  0   0.277  -1.8349  -2.2501  -1.3666
 6XS  H262  H   HCH2  0   0.289  -1.4677  -0.9997  -2.5404
 6XS  H17   H   HCH1  0   0.300  -1.1781  -0.6653   0.4722
 6XS  H16   H   HNC1  0   0.412  -0.2145   1.1074  -1.6712
 6XS  H201  H   HCH2  0   0.277   2.7124  -2.5641  -0.8180
 6XS  H202  H   HCH2  0   0.246   2.5839  -3.0899   0.8603
 6XS  H241  H   HCH2  0   0.258   0.3766  -2.9993   1.9700
 6XS  H242  H   HCH2  0   0.273  -1.0280  -2.4455   1.0716
 6XS  H211  H   HCH2  0   0.201   1.3452  -4.4453  -1.5836
 6XS  H212  H   HCH2  0   0.248   2.6996  -5.0432  -0.6191
 6XS  H251  H   HCH3  0   0.235   1.5657  -7.0680  -0.0305
 6XS  H252  H   HCH3  0   0.235  -0.0220  -6.9908   0.7327
 6XS  H253  H   HCH3  0   0.196   0.1470  -6.6207  -0.9908
 6XS  H231  H   HCH2  0   0.199  -0.9408  -4.3633  -0.4291
 6XS  H232  H   HCH2  0   0.251  -0.9943  -4.8884   1.2568
 6XS  H10   H   HCR6  0   0.320   0.5705   0.4889   2.8022
 6XS  H12   H   HCR6  0   0.306   4.7129  -0.2731   2.0704
 6XS  H21C  H   HCH2  0   0.248   5.3638  -1.0804  -0.6164
 6XS  H22C  H   HCH2  0   0.270   4.0289  -0.4860  -1.6007
 6XS  H11C  H   HCH2  0   0.258   6.2206  -0.8342  -2.8261
 6XS  H12C  H   HCH2  0   0.237   5.5270   0.7686  -3.0300
 6XS  H61C  H   HCH2  0   0.235   7.6846   0.0568  -0.9842
 6XS  H62C  H   HCH2  0   0.254   7.9845   0.9058  -2.4881
 6XS  H51C  H   HCH2  0   0.277   7.6826   2.4597  -0.4735
 6XS  H52C  H   HCH2  0   0.273   6.6328   2.7966  -1.8273

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
 6XS  C33  C32   aromatic  1.414  0.020  1.414
 6XS  C33  C29   aromatic  1.366  0.020  1.366
 6XS  C32  C31   aromatic  1.361  0.020  1.361
 6XS  C31  CL3   single    1.703  0.020  1.703
 6XS  C31  S30   aromatic  1.714  0.020  1.714
 6XS  S30  C29   aromatic  1.727  0.020  1.727
 6XS  C29  C28   single    1.477  0.020  1.477
 6XS  C28  O39   double    1.224  0.020  1.224
 6XS  C28  N27   single    1.345  0.020  1.345
 6XS  N27  C26   single    1.437  0.020  1.437
 6XS  C26  C17   single    1.535  0.020  1.535
 6XS  C17  C18   single    1.534  0.020  1.534
 6XS  C17  N16   single    1.452  0.020  1.452
 6XS  C18  O38   double    1.224  0.020  1.224
 6XS  C18  N19   single    1.343  0.020  1.343
 6XS  N19  C20   single    1.454  0.020  1.454
 6XS  N19  C24   single    1.454  0.020  1.454
 6XS  C20  C21   single    1.519  0.020  1.519
 6XS  C21  N22   single    1.449  0.020  1.449
 6XS  N22  C25   single    1.445  0.020  1.445
 6XS  N22  C23   single    1.447  0.020  1.447
 6XS  C23  C24   single    1.520  0.020  1.520
 6XS  N16  S15   single    1.645  0.020  1.645
 6XS  S15  O36   double    1.447  0.020  1.447
 6XS  S15  O37   double    1.451  0.020  1.451
 6XS  S15  C9    single    1.788  0.020  1.788
 6XS  C9   C8    aromatic  1.391  0.020  1.391
 6XS  C9   C10   aromatic  1.388  0.020  1.388
 6XS  C8   CL4   single    1.716  0.020  1.716
 6XS  C8   C7    aromatic  1.392  0.020  1.392
 6XS  C10  C11   aromatic  1.379  0.020  1.379
 6XS  C11  F13   single    1.335  0.020  1.335
 6XS  C11  C12   aromatic  1.379  0.020  1.379
 6XS  C12  C7    aromatic  1.386  0.020  1.386
 6XS  C7   N3    single    1.410  0.020  1.410
 6XS  N3   C2    single    1.465  0.020  1.465
 6XS  N3   C4    single    1.358  0.020  1.358
 6XS  C2   C1    single    1.514  0.020  1.514
 6XS  C1   C6    single    1.518  0.020  1.518
 6XS  C6   C5    single    1.520  0.020  1.520
 6XS  C5   C4    single    1.508  0.020  1.508
 6XS  C4   O35   double    1.221  0.020  1.221
 6XS  C33  H33   single    0.930  0.020  1.080
 6XS  C32  H32   single    0.930  0.020  1.080
 6XS  N27  H27   single    0.860  0.020  1.020
 6XS  C26  H261  single    0.970  0.020  1.090
 6XS  C26  H262  single    0.970  0.020  1.090
 6XS  C17  H17   single    0.970  0.020  1.090
 6XS  N16  H16   single    0.890  0.020  1.040
 6XS  C20  H201  single    0.970  0.020  1.090
 6XS  C20  H202  single    0.970  0.020  1.090
 6XS  C24  H241  single    0.970  0.020  1.090
 6XS  C24  H242  single    0.970  0.020  1.090
 6XS  C21  H211  single    0.970  0.020  1.090
 6XS  C21  H212  single    0.970  0.020  1.090
 6XS  C25  H251  single    0.970  0.020  1.090
 6XS  C25  H252  single    0.970  0.020  1.090
 6XS  C25  H253  single    0.970  0.020  1.090
 6XS  C23  H231  single    0.970  0.020  1.090
 6XS  C23  H232  single    0.970  0.020  1.090
 6XS  C10  H10   single    0.930  0.020  1.080
 6XS  C12  H12   single    0.930  0.020  1.080
 6XS  C2   H21C  single    0.970  0.020  1.090
 6XS  C2   H22C  single    0.970  0.020  1.090
 6XS  C1   H11C  single    0.970  0.020  1.090
 6XS  C1   H12C  single    0.970  0.020  1.090
 6XS  C6   H61C  single    0.970  0.020  1.090
 6XS  C6   H62C  single    0.970  0.020  1.090
 6XS  C5   H51C  single    0.970  0.020  1.090
 6XS  C5   H52C  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
 6XS  H33   C33  C29   122.95  3.000
 6XS  H33   C33  C32   123.56  3.000
 6XS  C29   C33  C32   113.49  3.000
 6XS  H32   C32  C31   123.85  3.000
 6XS  H32   C32  C33   124.66  3.000
 6XS  C31   C32  C33   111.49  3.000
 6XS  S30   C31  CL3   120.14  3.000
 6XS  S30   C31  C32   112.84  3.000
 6XS  CL3   C31  C32   127.02  3.000
 6XS  C29   S30  C31    91.13  3.000
 6XS  C28   C29  S30   124.51  3.000
 6XS  C28   C29  C33   124.44  3.000
 6XS  S30   C29  C33   111.05  3.000
 6XS  N27   C28  O39   122.49  3.000
 6XS  N27   C28  C29   117.30  3.000
 6XS  O39   C28  C29   120.21  3.000
 6XS  H27   N27  C26   116.92  3.000
 6XS  H27   N27  C28   121.32  3.000
 6XS  C26   N27  C28   121.62  3.000
 6XS  H262  C26  H261  107.03  3.000
 6XS  H262  C26  C17   109.62  3.000
 6XS  H261  C26  C17   109.37  3.000
 6XS  H262  C26  N27   107.94  3.000
 6XS  H261  C26  N27   109.93  3.000
 6XS  C17   C26  N27   112.77  3.000
 6XS  H17   C17  N16   107.23  3.000
 6XS  H17   C17  C18   111.91  3.000
 6XS  N16   C17  C18   111.23  3.000
 6XS  H17   C17  C26   108.45  3.000
 6XS  N16   C17  C26   109.27  3.000
 6XS  C18   C17  C26   108.68  3.000
 6XS  N19   C18  O38   123.55  3.000
 6XS  N19   C18  C17   118.26  3.000
 6XS  O38   C18  C17   118.19  3.000
 6XS  C24   N19  C20   111.94  3.000
 6XS  C24   N19  C18   126.63  3.000
 6XS  C20   N19  C18   120.85  3.000
 6XS  H202  C20  H201  107.95  3.000
 6XS  H202  C20  C21   109.88  3.000
 6XS  H201  C20  C21   110.51  3.000
 6XS  H202  C20  N19   108.35  3.000
 6XS  H201  C20  N19   110.01  3.000
 6XS  C21   C20  N19   110.08  3.000
 6XS  H212  C21  H211  107.14  3.000
 6XS  H212  C21  N22   109.14  3.000
 6XS  H211  C21  N22   111.97  3.000
 6XS  H212  C21  C20   108.92  3.000
 6XS  H211  C21  C20   108.93  3.000
 6XS  N22   C21  C20   110.64  3.000
 6XS  C23   N22  C25   111.77  3.000
 6XS  C23   N22  C21   110.92  3.000
 6XS  C25   N22  C21   111.82  3.000
 6XS  H253  C25  H252  107.82  3.000
 6XS  H253  C25  H251  107.76  3.000
 6XS  H252  C25  H251  107.84  3.000
 6XS  H253  C25  N22   113.28  3.000
 6XS  H252  C25  N22   109.95  3.000
 6XS  H251  C25  N22   110.02  3.000
 6XS  H232  C23  H231  106.96  3.000
 6XS  H232  C23  C24   108.51  3.000
 6XS  H231  C23  C24   109.19  3.000
 6XS  H232  C23  N22   109.24  3.000
 6XS  H231  C23  N22   112.00  3.000
 6XS  C24   C23  N22   110.81  3.000
 6XS  H242  C24  H241  107.42  3.000
 6XS  H242  C24  C23   108.92  3.000
 6XS  H241  C24  C23   109.62  3.000
 6XS  H242  C24  N19   112.25  3.000
 6XS  H241  C24  N19   108.49  3.000
 6XS  C23   C24  N19   110.07  3.000
 6XS  H16   N16  S15   112.82  3.000
 6XS  H16   N16  C17   114.62  3.000
 6XS  S15   N16  C17   118.23  3.000
 6XS  C9    S15  O37   106.29  3.000
 6XS  C9    S15  O36   110.08  3.000
 6XS  O37   S15  O36   119.82  3.000
 6XS  C9    S15  N16   105.18  3.000
 6XS  O37   S15  N16   107.18  3.000
 6XS  O36   S15  N16   107.36  3.000
 6XS  C10   C9   C8    120.58  3.000
 6XS  C10   C9   S15   117.19  3.000
 6XS  C8    C9   S15   122.05  3.000
 6XS  C7    C8   CL4   118.08  3.000
 6XS  C7    C8   C9    119.65  3.000
 6XS  CL4   C8   C9    122.25  3.000
 6XS  H10   C10  C11   120.15  3.000
 6XS  H10   C10  C9    121.32  3.000
 6XS  C11   C10  C9    118.53  3.000
 6XS  C12   C11  F13   119.06  3.000
 6XS  C12   C11  C10   122.04  3.000
 6XS  F13   C11  C10   118.90  3.000
 6XS  H12   C12  C7    120.02  3.000
 6XS  H12   C12  C11   120.77  3.000
 6XS  C7    C12  C11   119.20  3.000
 6XS  N3    C7   C12   119.83  3.000
 6XS  N3    C7   C8    120.11  3.000
 6XS  C12   C7   C8    120.00  3.000
 6XS  C4    N3   C2    126.62  3.000
 6XS  C4    N3   C7    117.81  3.000
 6XS  C2    N3   C7    115.53  3.000
 6XS  H22C  C2   H21C  107.41  3.000
 6XS  H22C  C2   C1    110.88  3.000
 6XS  H21C  C2   C1    109.75  3.000
 6XS  H22C  C2   N3    107.95  3.000
 6XS  H21C  C2   N3    108.95  3.000
 6XS  C1    C2   N3    111.76  3.000
 6XS  H12C  C1   H11C  107.24  3.000
 6XS  H12C  C1   C6    110.02  3.000
 6XS  H11C  C1   C6    111.47  3.000
 6XS  H12C  C1   C2    110.12  3.000
 6XS  H11C  C1   C2    108.28  3.000
 6XS  C6    C1   C2    109.67  3.000
 6XS  H62C  C6   H61C  106.76  3.000
 6XS  H62C  C6   C5    109.68  3.000
 6XS  H61C  C6   C5    110.27  3.000
 6XS  H62C  C6   C1    111.13  3.000
 6XS  H61C  C6   C1    109.79  3.000
 6XS  C5    C6   C1    109.20  3.000
 6XS  H52C  C5   H51C  106.02  3.000
 6XS  H52C  C5   C4    106.39  3.000
 6XS  H51C  C5   C4    107.42  3.000
 6XS  H52C  C5   C6    109.81  3.000
 6XS  H51C  C5   C6    111.86  3.000
 6XS  C4    C5   C6    114.84  3.000
 6XS  O35   C4   C5    121.74  3.000
 6XS  O35   C4   N3    120.72  3.000
 6XS  C5    C4   N3    117.52  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
 6XS  CONST_01  S30   C31  C32  C33    0.00   0.0  0
 6XS  CONST_02  C31   S30  C29  C33    0.00   0.0  0
 6XS  CONST_03  S30   C29  C33  C32    0.00   0.0  0
 6XS  CONST_04  C29   S30  C31  C32    0.00   0.0  0
 6XS  CONST_05  C29   C33  C32  C31    0.00   0.0  0
 6XS  CONST_06  C12   C7   C8   C9     0.00   0.0  0
 6XS  CONST_07  C12   C11  C10  C9     0.00   0.0  0
 6XS  CONST_08  C11   C10  C9   C8     0.00   0.0  0
 6XS  CONST_09  C11   C12  C7   C8     0.00   0.0  0
 6XS  CONST_10  C7    C8   C9   C10    0.00   0.0  0
 6XS  CONST_11  C7    C12  C11  C10    0.00   0.0  0
 6XS  CONST_12  N3    C7   C8   C9   180.00   0.0  0
 6XS  CONST_13  N3    C7   C12  C11  180.00   0.0  0
 6XS  CONST_14  C5    C4   N3   C7   180.00   0.0  0
 6XS  CONST_15  C5    C4   N3   C2     0.00   0.0  0
 6XS  CONST_16  CL3   C31  C32  C33  180.00   0.0  0
 6XS  CONST_17  C28   C29  C33  C32  180.00   0.0  0
 6XS  CONST_18  C28   C29  S30  C31  180.00   0.0  0
 6XS  CONST_19  C29   S30  C31  CL3  180.00   0.0  0
 6XS  CONST_20  C7    C8   C9   S15  180.00   0.0  0
 6XS  CONST_21  C11   C10  C9   S15  180.00   0.0  0
 6XS  CONST_22  F13   C11  C10  C9   180.00   0.0  0
 6XS  CONST_23  C10   C9   C8   CL4  180.00   0.0  0
 6XS  CONST_24  C12   C7   C8   CL4  180.00   0.0  0
 6XS  CONST_25  N3    C7   C8   CL4    0.00   0.0  0
 6XS  CONST_26  C7    C12  C11  F13  180.00   0.0  0
 6XS  CONST_27  O35   C4   N3   C7     0.00   0.0  0
 6XS  CONST_28  O35   C4   N3   C2   180.00   0.0  0
 6XS  CONST_29  H33   C33  C32  C31  180.00   0.0  0
 6XS  CONST_30  H32   C32  C31  S30  180.00   0.0  0
 6XS  CONST_31  H10   C10  C9   C8   180.00   0.0  0
 6XS  CONST_32  H12   C12  C7   C8   180.00   0.0  0
 6XS  CONST_33  C20   N19  C18  C17  180.00   0.0  0
 6XS  CONST_34  C24   N19  C18  C17    0.00   0.0  0
 6XS  CONST_35  C20   N19  C18  O38    0.00   0.0  0
 6XS  CONST_36  C24   N19  C18  O38  180.00   0.0  0
 6XS  CONST_37  C26   N27  C28  C29  180.00   0.0  0
 6XS  CONST_38  H27   N27  C28  C29    0.00   0.0  0
 6XS  CONST_39  C26   N27  C28  O39    0.00   0.0  0
 6XS  Var_01    N22   C21  C20  N19  -56.54  30.0  1
 6XS  Var_02    N22   C23  C24  N19   56.15  30.0  1
 6XS  Var_03    C23   C24  N19  C20  -56.04  30.0  1
 6XS  Var_04    C23   N22  C21  C20   57.78  30.0  1
 6XS  Var_05    C24   N19  C20  C21   56.30  30.0  1
 6XS  Var_06    C24   C23  N22  C21  -57.62  30.0  1
 6XS  Var_07    C2    N3   C7   C8   -92.08  30.0  2
 6XS  Var_08    C1    C2   N3   C7   164.23  30.0  1
 6XS  Var_09    C6    C1   C2   N3    47.77  30.0  1
 6XS  Var_10    C6    C5   C4   N3   -17.11  30.0  1
 6XS  Var_11    C5    C6   C1   C2   -62.77  30.0  1
 6XS  Var_12    C4    C5   C6   C1    47.17  30.0  1
 6XS  Var_13    O39   C28  C29  C33   -1.07  30.0  2
 6XS  Var_14    C8    C9   S15  N16   68.01  30.0  2
 6XS  Var_15    H251  C25  N22  C21   59.41  30.0  3
 6XS  Var_16    C9    S15  N16  C17   60.13  30.0  3
 6XS  Var_17    C17   C26  N27  C28  -77.62  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
 6XS  chir_01  C17  C26  C18  N16  negativ

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
 6XS  plan-1  C33  0.020
 6XS  plan-1  C32  0.020
 6XS  plan-1  C31  0.020
 6XS  plan-1  CL3  0.020
 6XS  plan-1  S30  0.020
 6XS  plan-1  C29  0.020
 6XS  plan-1  C28  0.020
 6XS  plan-1  H33  0.020
 6XS  plan-1  H32  0.020
 6XS  plan-2  S15  0.020
 6XS  plan-2  C9   0.020
 6XS  plan-2  C8   0.020
 6XS  plan-2  CL4  0.020
 6XS  plan-2  C10  0.020
 6XS  plan-2  C11  0.020
 6XS  plan-2  F13  0.020
 6XS  plan-2  C12  0.020
 6XS  plan-2  C7   0.020
 6XS  plan-2  N3   0.020
 6XS  plan-2  H10  0.020
 6XS  plan-2  H12  0.020
 6XS  plan-3  C17  0.020
 6XS  plan-3  C18  0.020
 6XS  plan-3  O38  0.020
 6XS  plan-3  N19  0.020
 6XS  plan-3  C20  0.020
 6XS  plan-3  C24  0.020
 6XS  plan-4  C29  0.020
 6XS  plan-4  C28  0.020
 6XS  plan-4  O39  0.020
 6XS  plan-4  N27  0.020
 6XS  plan-4  C26  0.020
 6XS  plan-4  H27  0.020
 6XS  plan-5  C7   0.020
 6XS  plan-5  N3   0.020
 6XS  plan-5  C2   0.020
 6XS  plan-5  C5   0.020
 6XS  plan-5  C4   0.020
 6XS  plan-5  O35  0.020

