# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 18:33:52 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: ethyl (2R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-6-oxo-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine-2-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)[C@H]1CN(CC(=O)N1CC2CCN(CC2)c3ccncc3)[S](=O)(=O)c4ccc5cc(Cl)ccc5c4
#
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
 XMD  XMD  'ethyl (2R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-6-oxo-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine-2-carboxylate'  ligand  70  39  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XMD
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
 XMD  C1    C   CR16  0  -0.287  -0.1941   1.2767  -3.9617
 XMD  C2    C   CR6   0  -0.207  -1.2494   0.6766  -3.3291
 XMD  C3    C   CR66  0   0.128  -0.5181  -0.2274  -5.8569
 XMD  C4    C   CR16  0  -0.302  -1.6074  -0.8149  -5.1709
 XMD  C5    C   CR16  0  -0.238  -1.9746  -0.3751  -3.9315
 XMD  C6    C   CR66  0   0.139   0.1934   0.8342  -5.2437
 XMD  C8    C   CR16  0  -0.308   1.2757   1.4278  -5.9330
 XMD  C9    C   CR16  0  -0.265  -0.1296  -0.6714  -7.1400
 XMD  C10   C   CR16  0  -0.208   1.6409   0.9874  -7.1728
 XMD  C11   C   CR6   0  -0.036   0.9244  -0.0708  -7.7677
 XMD  S12   S   S     0   1.378  -1.6753   1.1851  -1.6900
 XMD  O13   O   OS    0  -0.638  -3.0912   0.9465  -1.4829
 XMD  C14   C   CH1   0  -0.176   1.0827  -0.2715   0.6699
 XMD  C15   C   C     0   0.586   2.5390  -0.6900   0.4763
 XMD  O16   O   O2    0  -0.446   3.3345   0.3574   0.5247
 XMD  C17   C   CH2   0  -0.187   4.7399   0.1582   0.2714
 XMD  C18   C   CH3   0  -0.689   5.4303   1.4882   0.4404
 XMD  O19   O   O     0  -0.427   2.8874  -1.8198   0.2582
 XMD  C20   C   CH2   0  -0.344   0.5781   0.1768  -0.7027
 XMD  N21   N   N     0  -0.575  -0.8697   0.1448  -0.6742
 XMD  C22   C   C     0   0.563  -0.7562  -1.9245   0.6208
 XMD  O23   O   O     0  -0.484  -1.2888  -2.9414   1.0320
 XMD  C24   C   CH2   0  -0.424  -1.3416  -1.2257  -0.5906
 XMD  N25   N   NT    0  -0.466   0.3184  -1.3703   1.2167
 XMD  O26   O   OS    0  -0.636  -1.1118   2.5007  -1.4539
 XMD  C27   C   CH2   0  -0.297   0.7203  -1.8760   2.5272
 XMD  C28   C   CR16  0  -0.077  -1.2994   2.4772   8.7182
 XMD  N29   N   NT    0  -0.512  -0.7604  -0.1500   6.2017
 XMD  C30   C   CR6   0   0.479  -0.9792   0.4842   7.3926
 XMD  C31   C   CR16  0  -0.415  -1.1303   1.8826   7.4854
 XMD  C32   C   CH2   0  -0.305  -0.5752  -1.5897   6.1571
 XMD  C33   C   CR16  0  -0.430  -1.0405  -0.1999   8.6219
 XMD  C34   C   CH2   0  -0.299  -1.2656   0.4087   4.9555
 XMD  C35   C   CH1   0  -0.262  -0.2213  -1.4651   3.6556
 XMD  C36   C   CH2   0  -0.424   0.3002  -2.0025   4.9821
 XMD  N37   N   N     0  -0.435  -1.3440   1.8271   9.8793
 XMD  C38   C   CR16  0  -0.076  -1.2148   0.5072   9.7964
 XMD  C39   C   CH2   0  -0.432  -0.3807   0.0449   3.7750
 XMD  H1    H   HCR6  0   0.292   0.3507   2.0919  -3.5028
 XMD  H4    H   HCR6  0   0.276  -2.1591  -1.6184  -5.6415
 XMD  H5    H   HCR6  0   0.292  -2.8181  -0.8247  -3.4259
 XMD  H8    H   HCR6  0   0.277   1.8209   2.2399  -5.4687
 XMD  H9    H   HCR6  0   0.287  -0.6712  -1.4803  -7.6126
 XMD  H10   H   HCR6  0   0.289   2.4690   1.4429  -7.6979
 XMD  H14   H   HCH1  0   0.304   1.0348   0.5837   1.3495
 XMD  H171  H   HCH2  0   0.244   4.8720  -0.2287  -0.7406
 XMD  H172  H   HCH2  0   0.244   5.1318  -0.5808   0.9718
 XMD  H181  H   HCH3  0   0.243   6.4945   1.3614   0.2450
 XMD  H182  H   HCH3  0   0.239   5.0485   2.2316  -0.2592
 XMD  H183  H   HCH3  0   0.239   5.3195   1.8721   1.4542
 XMD  H201  H   HCH2  0   0.313   0.9460   1.1837  -0.8835
 XMD  H202  H   HCH2  0   0.275   0.9604  -0.4751  -1.4988
 XMD  H241  H   HCH2  0   0.314  -2.4224  -1.2511  -0.4692
 XMD  H242  H   HCH2  0   0.283  -1.0869  -1.8104  -1.4852
 XMD  H271  H   HCH2  0   0.269   0.8077  -2.9624   2.4859
 XMD  H272  H   HCH2  0   0.253   1.7184  -1.4941   2.7473
 XMD  H31   H   HCR6  0   0.271  -1.0949   2.5240   6.6176
 XMD  H321  H   HCH2  0   0.226  -1.5447  -2.1039   6.0987
 XMD  H322  H   HCH2  0   0.260  -0.0878  -1.9252   7.0695
 XMD  H33   H   HCR6  0   0.271  -0.9740  -1.2756   8.6869
 XMD  H341  H   HCH2  0   0.230  -2.2850   0.0400   4.7767
 XMD  H342  H   HCH2  0   0.264  -1.3318   1.4900   5.0245
 XMD  H35   H   HCH1  0   0.239  -1.2087  -1.9033   3.4715
 XMD  H361  H   HCH2  0   0.246   0.3536  -3.0937   4.9647
 XMD  H362  H   HCH2  0   0.227   1.3179  -1.6347   5.1494
 XMD  H38   H   HCR6  0   0.254  -1.2614  -0.0429  10.7312
 XMD  H391  H   HCH2  0   0.225   0.6008   0.5136   3.9052
 XMD  H392  H   HCH2  0   0.243  -0.8295   0.4685   2.8729
 XMD  CL7   CL  CL    0  -0.110   1.4074  -0.6086  -9.3388
 XMD  H28   H   HCR6  0   0.255  -1.4005   3.5567   8.7649

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
 XMD  C1   C2    aromatic  1.369  0.020  1.369
 XMD  C1   C6    aromatic  1.410  0.020  1.410
 XMD  C1   H1    single    0.930  0.020  1.080
 XMD  C2   C5    aromatic  1.412  0.020  1.412
 XMD  C2   S12   single    1.768  0.020  1.768
 XMD  C3   C4    aromatic  1.415  0.020  1.415
 XMD  C3   C6    aromatic  1.418  0.020  1.418
 XMD  C3   C9    aromatic  1.412  0.020  1.412
 XMD  C4   C5    aromatic  1.365  0.020  1.365
 XMD  C4   H4    single    0.930  0.020  1.080
 XMD  C5   H5    single    0.930  0.020  1.080
 XMD  C6   C8    aromatic  1.414  0.020  1.414
 XMD  CL7  C11   single    1.729  0.020  1.729
 XMD  C8   C10   aromatic  1.365  0.020  1.365
 XMD  C8   H8    single    0.930  0.020  1.080
 XMD  C9   C11   aromatic  1.366  0.020  1.366
 XMD  C9   H9    single    0.930  0.020  1.080
 XMD  C10  C11   aromatic  1.410  0.020  1.410
 XMD  C10  H10   single    0.930  0.020  1.080
 XMD  S12  O13   double    1.451  0.020  1.451
 XMD  S12  N21   single    1.662  0.020  1.662
 XMD  S12  O26   double    1.451  0.020  1.451
 XMD  C14  C15   single    1.528  0.020  1.528
 XMD  C14  C20   single    1.530  0.020  1.530
 XMD  C14  N25   single    1.446  0.020  1.446
 XMD  C14  H14   single    0.970  0.020  1.090
 XMD  C15  O16   single    1.316  0.020  1.316
 XMD  C15  O19   double    1.202  0.020  1.202
 XMD  O16  C17   single    1.442  0.020  1.442
 XMD  C17  C18   single    1.508  0.020  1.508
 XMD  C17  H171  single    0.970  0.020  1.090
 XMD  C17  H172  single    0.970  0.020  1.090
 XMD  C18  H181  single    0.970  0.020  1.090
 XMD  C18  H182  single    0.970  0.020  1.090
 XMD  C18  H183  single    0.970  0.020  1.090
 XMD  C20  N21   single    1.448  0.020  1.448
 XMD  C20  H201  single    0.970  0.020  1.090
 XMD  C20  H202  single    0.970  0.020  1.090
 XMD  N21  C24   single    1.452  0.020  1.452
 XMD  C22  O23   double    1.219  0.020  1.219
 XMD  C22  C24   single    1.516  0.020  1.516
 XMD  C22  N25   single    1.348  0.020  1.348
 XMD  C24  H241  single    0.970  0.020  1.090
 XMD  C24  H242  single    0.970  0.020  1.090
 XMD  N25  C27   single    1.461  0.020  1.461
 XMD  C27  C35   single    1.526  0.020  1.526
 XMD  C27  H271  single    0.970  0.020  1.090
 XMD  C27  H272  single    0.970  0.020  1.090
 XMD  C28  C31   aromatic  1.379  0.020  1.379
 XMD  C28  N37   aromatic  1.331  0.020  1.331
 XMD  C28  H28   single    0.930  0.020  1.080
 XMD  N29  C30   single    1.367  0.020  1.367
 XMD  N29  C32   single    1.452  0.020  1.452
 XMD  N29  C34   single    1.456  0.020  1.456
 XMD  C30  C31   aromatic  1.410  0.020  1.410
 XMD  C30  C33   aromatic  1.408  0.020  1.408
 XMD  C31  H31   single    0.930  0.020  1.080
 XMD  C32  C36   single    1.522  0.020  1.522
 XMD  C32  H321  single    0.970  0.020  1.090
 XMD  C32  H322  single    0.970  0.020  1.090
 XMD  C33  C38   aromatic  1.382  0.020  1.382
 XMD  C33  H33   single    0.930  0.020  1.080
 XMD  C34  C39   single    1.519  0.020  1.519
 XMD  C34  H341  single    0.970  0.020  1.090
 XMD  C34  H342  single    0.970  0.020  1.090
 XMD  C35  C36   single    1.523  0.020  1.523
 XMD  C35  C39   single    1.523  0.020  1.523
 XMD  C35  H35   single    0.970  0.020  1.090
 XMD  C36  H361  single    0.970  0.020  1.090
 XMD  C36  H362  single    0.970  0.020  1.090
 XMD  N37  C38   aromatic  1.329  0.020  1.329
 XMD  C38  H38   single    0.930  0.020  1.080
 XMD  C39  H391  single    0.970  0.020  1.090
 XMD  C39  H392  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
 XMD  H1    C1   C6    118.89  3.000
 XMD  H1    C1   C2    121.48  3.000
 XMD  C6    C1   C2    119.62  3.000
 XMD  S12   C2   C5    119.07  3.000
 XMD  S12   C2   C1    119.21  3.000
 XMD  C5    C2   C1    121.68  3.000
 XMD  C9    C3   C6    119.37  3.000
 XMD  C9    C3   C4    121.45  3.000
 XMD  C6    C3   C4    119.18  3.000
 XMD  H4    C4   C5    119.78  3.000
 XMD  H4    C4   C3    119.33  3.000
 XMD  C5    C4   C3    120.89  3.000
 XMD  H5    C5   C4    120.02  3.000
 XMD  H5    C5   C2    120.71  3.000
 XMD  C4    C5   C2    119.27  3.000
 XMD  C8    C6   C3    119.19  3.000
 XMD  C8    C6   C1    121.45  3.000
 XMD  C3    C6   C1    119.36  3.000
 XMD  H8    C8   C10   119.78  3.000
 XMD  H8    C8   C6    119.43  3.000
 XMD  C10   C8   C6    120.80  3.000
 XMD  H9    C9   C11   120.94  3.000
 XMD  H9    C9   C3    119.61  3.000
 XMD  C11   C9   C3    119.44  3.000
 XMD  H10   C10  C11   120.04  3.000
 XMD  H10   C10  C8    120.66  3.000
 XMD  C11   C10  C8    119.30  3.000
 XMD  C10   C11  C9    121.89  3.000
 XMD  C10   C11  CL7   118.35  3.000
 XMD  C9    C11  CL7   119.75  3.000
 XMD  O26   S12  N21   106.26  3.000
 XMD  O26   S12  O13   120.34  3.000
 XMD  N21   S12  O13   106.43  3.000
 XMD  O26   S12  C2    108.55  3.000
 XMD  N21   S12  C2    105.65  3.000
 XMD  O13   S12  C2    108.67  3.000
 XMD  H14   C14  N25   109.64  3.000
 XMD  H14   C14  C20   108.30  3.000
 XMD  N25   C14  C20   112.81  3.000
 XMD  H14   C14  C15   109.56  3.000
 XMD  N25   C14  C15   110.10  3.000
 XMD  C20   C14  C15   106.33  3.000
 XMD  O19   C15  O16   125.41  3.000
 XMD  O19   C15  C14   123.83  3.000
 XMD  O16   C15  C14   110.70  3.000
 XMD  C17   O16  C15   118.21  3.000
 XMD  H172  C17  H171  108.16  3.000
 XMD  H172  C17  C18   111.16  3.000
 XMD  H171  C17  C18   111.17  3.000
 XMD  H172  C17  O16   109.33  3.000
 XMD  H171  C17  O16   109.26  3.000
 XMD  C18   C17  O16   107.74  3.000
 XMD  H183  C18  H182  108.74  3.000
 XMD  H183  C18  H181  107.89  3.000
 XMD  H182  C18  H181  107.85  3.000
 XMD  H183  C18  C17   111.62  3.000
 XMD  H182  C18  C17   111.67  3.000
 XMD  H181  C18  C17   108.93  3.000
 XMD  H202  C20  H201  108.15  3.000
 XMD  H202  C20  N21   110.44  3.000
 XMD  H201  C20  N21   111.23  3.000
 XMD  H202  C20  C14   111.21  3.000
 XMD  H201  C20  C14   108.00  3.000
 XMD  N21   C20  C14   107.80  3.000
 XMD  C24   N21  C20   110.30  3.000
 XMD  C24   N21  S12   117.93  3.000
 XMD  C20   N21  S12   117.30  3.000
 XMD  N25   C22  C24   118.13  3.000
 XMD  N25   C22  O23   122.82  3.000
 XMD  C24   C22  O23   119.03  3.000
 XMD  H242  C24  H241  107.98  3.000
 XMD  H242  C24  C22   108.41  3.000
 XMD  H241  C24  C22   106.48  3.000
 XMD  H242  C24  N21   112.34  3.000
 XMD  H241  C24  N21   110.57  3.000
 XMD  C22   C24  N21   110.83  3.000
 XMD  C27   N25  C22   118.26  3.000
 XMD  C27   N25  C14   117.19  3.000
 XMD  C22   N25  C14   124.52  3.000
 XMD  H272  C27  H271  106.44  3.000
 XMD  H272  C27  C35   108.72  3.000
 XMD  H271  C27  C35   110.22  3.000
 XMD  H272  C27  N25   108.14  3.000
 XMD  H271  C27  N25   109.45  3.000
 XMD  C35   C27  N25   113.60  3.000
 XMD  H28   C28  N37   116.43  3.000
 XMD  H28   C28  C31   118.60  3.000
 XMD  N37   C28  C31   124.97  3.000
 XMD  C34   N29  C32   113.47  3.000
 XMD  C34   N29  C30   120.80  3.000
 XMD  C32   N29  C30   120.47  3.000
 XMD  C33   C30  C31   114.82  3.000
 XMD  C33   C30  N29   122.83  3.000
 XMD  C31   C30  N29   122.33  3.000
 XMD  H31   C31  C30   122.20  3.000
 XMD  H31   C31  C28   117.80  3.000
 XMD  C30   C31  C28   119.98  3.000
 XMD  H322  C32  H321  107.19  3.000
 XMD  H322  C32  C36   107.83  3.000
 XMD  H321  C32  C36   109.84  3.000
 XMD  H322  C32  N29   109.71  3.000
 XMD  H321  C32  N29   110.67  3.000
 XMD  C36   C32  N29   111.46  3.000
 XMD  H33   C33  C38   117.80  3.000
 XMD  H33   C33  C30   122.27  3.000
 XMD  C38   C33  C30   119.92  3.000
 XMD  H342  C34  H341  106.74  3.000
 XMD  H342  C34  C39   108.87  3.000
 XMD  H341  C34  C39   109.48  3.000
 XMD  H342  C34  N29   110.43  3.000
 XMD  H341  C34  N29   109.42  3.000
 XMD  C39   C34  N29   111.78  3.000
 XMD  H35   C35  C39   108.38  3.000
 XMD  H35   C35  C36   108.28  3.000
 XMD  C39   C35  C36   108.50  3.000
 XMD  H35   C35  C27   108.91  3.000
 XMD  C39   C35  C27   112.92  3.000
 XMD  C36   C35  C27   109.73  3.000
 XMD  H362  C36  H361  107.01  3.000
 XMD  H362  C36  C35   109.44  3.000
 XMD  H361  C36  C35   110.81  3.000
 XMD  H362  C36  C32   108.99  3.000
 XMD  H361  C36  C32   108.13  3.000
 XMD  C35   C36  C32   112.31  3.000
 XMD  C38   N37  C28   115.30  3.000
 XMD  H38   C38  N37   116.45  3.000
 XMD  H38   C38  C33   118.55  3.000
 XMD  N37   C38  C33   125.00  3.000
 XMD  H392  C39  H391  107.47  3.000
 XMD  H392  C39  C35   111.25  3.000
 XMD  H391  C39  C35   109.86  3.000
 XMD  H392  C39  C34   108.02  3.000
 XMD  H391  C39  C34   109.09  3.000
 XMD  C35   C39  C34   111.05  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
 XMD  CONST_01  C4    C5   C2   C1      0.00   0.0  0
 XMD  CONST_02  C4    C3   C6   C1      0.00   0.0  0
 XMD  CONST_03  C9    C3   C6   C1    180.00   0.0  0
 XMD  CONST_04  C10   C8   C6   C1    180.00   0.0  0
 XMD  CONST_05  C3    C6   C1   C2      0.00   0.0  0
 XMD  CONST_06  C8    C6   C1   C2    180.00   0.0  0
 XMD  CONST_07  C3    C4   C5   C2      0.00   0.0  0
 XMD  CONST_08  C10   C8   C6   C3      0.00   0.0  0
 XMD  CONST_09  C10   C11  C9   C3      0.00   0.0  0
 XMD  CONST_10  C8    C6   C3   C4    180.00   0.0  0
 XMD  CONST_11  C11   C9   C3   C4    180.00   0.0  0
 XMD  CONST_12  C6    C1   C2   C5      0.00   0.0  0
 XMD  CONST_13  C6    C3   C4   C5      0.00   0.0  0
 XMD  CONST_14  C9    C3   C4   C5    180.00   0.0  0
 XMD  CONST_15  C11   C9   C3   C6      0.00   0.0  0
 XMD  CONST_16  C11   C10  C8   C6      0.00   0.0  0
 XMD  CONST_17  C9    C3   C6   C8      0.00   0.0  0
 XMD  CONST_18  C9    C11  C10  C8      0.00   0.0  0
 XMD  CONST_19  C33   C30  C31  C28     0.00   0.0  0
 XMD  CONST_20  C33   C38  N37  C28     0.00   0.0  0
 XMD  CONST_21  N37   C28  C31  C30     0.00   0.0  0
 XMD  CONST_22  N37   C38  C33  C30     0.00   0.0  0
 XMD  CONST_23  C38   N37  C28  C31     0.00   0.0  0
 XMD  CONST_24  C38   C33  C30  C31     0.00   0.0  0
 XMD  CONST_25  N29   C30  C31  C28   180.00   0.0  0
 XMD  CONST_26  C38   C33  C30  N29   180.00   0.0  0
 XMD  CONST_27  C24   C22  N25  C14     0.00   0.0  0
 XMD  CONST_28  CL7   C11  C9   C3    180.00   0.0  0
 XMD  CONST_29  S12   C2   C5   C4    180.00   0.0  0
 XMD  CONST_30  S12   C2   C1   C6    180.00   0.0  0
 XMD  CONST_31  C8    C10  C11  CL7   180.00   0.0  0
 XMD  CONST_32  O23   C22  N25  C14   180.00   0.0  0
 XMD  CONST_33  C27   N25  C22  C24   180.00   0.0  0
 XMD  CONST_34  H5    C5   C2   C1    180.00   0.0  0
 XMD  CONST_35  H8    C8   C6   C1      0.00   0.0  0
 XMD  CONST_36  H4    C4   C5   C2    180.00   0.0  0
 XMD  CONST_37  H1    C1   C6   C3    180.00   0.0  0
 XMD  CONST_38  H9    C9   C3   C4      0.00   0.0  0
 XMD  CONST_39  H10   C10  C8   C6    180.00   0.0  0
 XMD  CONST_40  H38   C38  N37  C28   180.00   0.0  0
 XMD  CONST_41  H31   C31  C30  N29     0.00   0.0  0
 XMD  CONST_42  H33   C33  C30  N29     0.00   0.0  0
 XMD  CONST_43  H28   C28  C31  C30   180.00   0.0  0
 XMD  CONST_44  C27   N25  C22  O23     0.00   0.0  0
 XMD  Var_01    C24   N21  C20  C14   -68.51  30.0  1
 XMD  Var_02    C22   C24  N21  C20    56.53  30.0  1
 XMD  Var_03    N25   C22  C24  N21   -16.70  30.0  1
 XMD  Var_04    C35   C36  C32  N29   -54.05  30.0  1
 XMD  Var_05    C35   C39  C34  N29    56.14  30.0  1
 XMD  Var_06    C36   C32  N29  C30  -151.49  30.0  1
 XMD  Var_07    C39   C34  N29  C30   150.06  30.0  1
 XMD  Var_08    C32   N29  C30  C31   178.36  30.0  3
 XMD  Var_09    N21   S12  C2   C1    -93.51  30.0  2
 XMD  Var_10    C20   N21  S12  C2     63.91  30.0  3
 XMD  Var_11    C35   C27  N25  C14   105.53  30.0  3
 XMD  Var_12    C18   C17  O16  C15  -177.76  30.0  3
 XMD  Var_13    O19   C15  O16  C17     1.32  30.0  2
 XMD  Var_14    H181  C18  C17  O16  -179.54  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
 XMD  chir_01  C14  C15  C20  N25  negativ
 XMD  chir_02  C35  C39  C36  C27  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
 XMD  plan-1  C28  0.020
 XMD  plan-1  N29  0.020
 XMD  plan-1  C30  0.020
 XMD  plan-1  C31  0.020
 XMD  plan-1  C33  0.020
 XMD  plan-1  N37  0.020
 XMD  plan-1  C38  0.020
 XMD  plan-1  H31  0.020
 XMD  plan-1  H33  0.020
 XMD  plan-1  H38  0.020
 XMD  plan-1  H28  0.020
 XMD  plan-2  C14  0.020
 XMD  plan-2  C22  0.020
 XMD  plan-2  O23  0.020
 XMD  plan-2  C24  0.020
 XMD  plan-2  N25  0.020
 XMD  plan-2  C27  0.020
 XMD  plan-3  C1   0.020
 XMD  plan-3  C2   0.020
 XMD  plan-3  C3   0.020
 XMD  plan-3  C4   0.020
 XMD  plan-3  C5   0.020
 XMD  plan-3  C6   0.020
 XMD  plan-3  C8   0.020
 XMD  plan-3  C9   0.020
 XMD  plan-3  C10  0.020
 XMD  plan-3  C11  0.020
 XMD  plan-3  S12  0.020
 XMD  plan-3  H1   0.020
 XMD  plan-3  H4   0.020
 XMD  plan-3  H5   0.020
 XMD  plan-3  H8   0.020
 XMD  plan-3  H9   0.020
 XMD  plan-3  H10  0.020
 XMD  plan-3  CL7  0.020
 XMD  plan-4  C14  0.020
 XMD  plan-4  C15  0.020
 XMD  plan-4  O16  0.020
 XMD  plan-4  O19  0.020

