# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jul  7 10:49:31 2020
#   Inital geometry file: a 182 line input string
#   Ligand name: (6R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-6-(morpholin-4-ylcarbonyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc2cc(ccc2c1)[S](=O)(=O)N3C[C@@H](N(CC4CCN(CC4)c5ccncc5)C(=O)C3)C(=O)N6CCOCC6
#
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
 XMC  XMC  (6R)-4-[(6-chloronaphthalen-2-yl)sulfonyl]-6-(morpholin-4-ylcarbonyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one  ligand  76  42  .  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_XMC
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
 XMC  C1    C   CR16  0  -0.289   1.4198  -0.5548  -4.0627
 XMC  C2    C   CR6   0  -0.206   0.5700  -1.2465  -3.2414
 XMC  C3    C   CR66  0   0.128  -0.3419  -0.4643  -5.7507
 XMC  C4    C   CR16  0  -0.301  -1.1849  -1.1850  -4.8726
 XMC  C5    C   CR16  0  -0.236  -0.7441  -1.5741  -3.6407
 XMC  C6    C   CR66  0   0.139   0.9773  -0.1476  -5.3390
 XMC  C8    C   CR16  0  -0.307   1.8211   0.5671  -6.2198
 XMC  C9    C   CR16  0  -0.265  -0.7853  -0.0590  -7.0287
 XMC  C10   C   CR16  0  -0.209   1.3783   0.9534  -7.4523
 XMC  C11   C   CR6   0  -0.036   0.0639   0.6308  -7.8465
 XMC  S12   S   S     0   1.377   1.1015  -1.6831  -1.6125
 XMC  O13   O   OS    0  -0.638   0.3488  -2.8473  -1.1838
 XMC  C14   C   C     0   0.556   1.0561   1.7353   0.3951
 XMC  O15   O   O     0  -0.486   1.8154   2.6656   0.6105
 XMC  C16   C   CH2   0  -0.431   1.2855   0.8501  -0.8139
 XMC  N17   N   N     0  -0.565   0.6185  -0.4279  -0.6358
 XMC  C18   C   CH1   0  -0.208  -1.0234   0.4948   0.8789
 XMC  C19   C   C     0   0.556  -2.3369   1.2866   0.7394
 XMC  O20   O   O     0  -0.474  -2.2831   2.4480   0.3696
 XMC  N21   N   NT    0  -0.465  -3.4901   0.6365   0.9701
 XMC  C22   C   CH2   0  -0.333  -4.7709   1.2958   0.7569
 XMC  C23   C   CH2   0  -0.184  -5.6224   0.4571  -0.1800
 XMC  O24   O   O2    0  -0.478  -5.7874  -0.8569   0.3059
 XMC  C25   C   CH2   0  -0.348  -3.6510  -0.7309   1.4389
 XMC  C26   C   CH2   0  -0.170  -4.5475  -1.4984   0.4804
 XMC  C27   C   CH2   0  -0.332  -0.8044  -0.2239  -0.4560
 XMC  N28   N   NT    0  -0.445   0.0418   1.4095   1.2156
 XMC  O29   O   OS    0  -0.636   2.5514  -1.6935  -1.5785
 XMC  C30   C   CH2   0  -0.295  -0.0439   2.0459   2.5252
 XMC  C31   C   CR16  0  -0.078   2.1991  -2.5697   8.3892
 XMC  N32   N   NT    0  -0.515   1.7834   0.1599   5.9596
 XMC  C33   C   CR6   0   0.485   1.9994  -0.5219   7.1205
 XMC  C34   C   CR16  0  -0.420   2.0217  -1.9314   7.1796
 XMC  C35   C   CH2   0  -0.305   1.7607   1.6119   5.9205
 XMC  C36   C   CR16  0  -0.431   2.1918   0.1198   8.3608
 XMC  C37   C   CH2   0  -0.301   2.0373  -0.4420   4.6598
 XMC  C38   C   CH1   0  -0.263   1.0051   1.5322   3.5094
 XMC  C39   C   CH2   0  -0.422   0.7603   2.1228   4.8918
 XMC  N40   N   N     0  -0.437   2.3670  -1.9582   9.5595
 XMC  C41   C   CR16  0  -0.077   2.3596  -0.6298   9.5086
 XMC  C42   C   CH2   0  -0.430   1.0239   0.0126   3.6220
 XMC  H1    H   HCR6  0   0.294   2.4311  -0.3173  -3.7572
 XMC  H4    H   HCR6  0   0.277  -2.1888  -1.4366  -5.1889
 XMC  H5    H   HCR6  0   0.287  -1.3961  -2.1408  -2.9902
 XMC  H8    H   HCR6  0   0.277   2.8290   0.8112  -5.9096
 XMC  H9    H   HCR6  0   0.287  -1.7917  -0.2992  -7.3464
 XMC  H10   H   HCR6  0   0.290   2.0252   1.5025  -8.1222
 XMC  H161  H   HCH2  0   0.313   2.3613   0.7111  -0.8951
 XMC  H162  H   HCH2  0   0.283   0.9417   1.3715  -1.7180
 XMC  H18   H   HCH1  0   0.291  -1.0732  -0.2534   1.6718
 XMC  H221  H   HCH2  0   0.256  -5.2730   1.4133   1.7221
 XMC  H222  H   HCH2  0   0.277  -4.6160   2.2857   0.3365
 XMC  H231  H   HCH2  0   0.250  -6.6146   0.8999  -0.2729
 XMC  H232  H   HCH2  0   0.212  -5.1613   0.4436  -1.1775
 XMC  H251  H   HCH2  0   0.270  -2.7007  -1.2501   1.5250
 XMC  H252  H   HCH2  0   0.271  -4.0980  -0.7113   2.4375
 XMC  H261  H   HCH2  0   0.254  -4.7426  -2.4938   0.8801
 XMC  H262  H   HCH2  0   0.201  -4.0323  -1.6158  -0.4846
 XMC  H271  H   HCH2  0   0.277  -1.2157   0.3608  -1.2885
 XMC  H272  H   HCH2  0   0.288  -1.3297  -1.1764  -0.4205
 XMC  H301  H   HCH2  0   0.268   0.0330   3.1288   2.4189
 XMC  H302  H   HCH2  0   0.250  -1.0394   1.8426   2.9248
 XMC  H34   H   HCR6  0   0.270   1.8853  -2.5473   6.3036
 XMC  H351  H   HCH2  0   0.229   2.7622   2.0020   5.6941
 XMC  H352  H   HCH2  0   0.262   1.4726   2.0083   6.8902
 XMC  H36   H   HCR6  0   0.269   2.2280   1.1944   8.4554
 XMC  H371  H   HCH2  0   0.232   3.0479  -0.1700   4.3252
 XMC  H372  H   HCH2  0   0.266   2.0117  -1.5247   4.7268
 XMC  H38   H   HCH1  0   0.239   1.9936   1.8584   3.1661
 XMC  H391  H   HCH2  0   0.245   0.8238   3.2134   4.8654
 XMC  H392  H   HCH2  0   0.227  -0.2506   1.8672   5.2271
 XMC  H41   H   HCR6  0   0.254   2.5066  -0.1095  10.4499
 XMC  H421  H   HCH2  0   0.221   0.0331  -0.3620   3.9032
 XMC  H422  H   HCH2  0   0.244   1.2881  -0.4477   2.6665
 XMC  CL7   CL  CL    0  -0.110  -0.4688   1.1318  -9.4132
 XMC  H31   H   HCR6  0   0.254   2.2015  -3.6549   8.4067

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
 XMC  C1   C2    aromatic  1.369  0.020  1.369
 XMC  C1   C6    aromatic  1.411  0.020  1.411
 XMC  C1   H1    single    0.930  0.020  1.080
 XMC  C2   C5    aromatic  1.412  0.020  1.412
 XMC  C2   S12   single    1.768  0.020  1.768
 XMC  C3   C4    aromatic  1.415  0.020  1.415
 XMC  C3   C6    aromatic  1.418  0.020  1.418
 XMC  C3   C9    aromatic  1.412  0.020  1.412
 XMC  C4   C5    aromatic  1.365  0.020  1.365
 XMC  C4   H4    single    0.930  0.020  1.080
 XMC  C5   H5    single    0.930  0.020  1.080
 XMC  C6   C8    aromatic  1.414  0.020  1.414
 XMC  CL7  C11   single    1.729  0.020  1.729
 XMC  C8   C10   aromatic  1.365  0.020  1.365
 XMC  C8   H8    single    0.930  0.020  1.080
 XMC  C9   C11   aromatic  1.366  0.020  1.366
 XMC  C9   H9    single    0.930  0.020  1.080
 XMC  C10  C11   aromatic  1.410  0.020  1.410
 XMC  C10  H10   single    0.930  0.020  1.080
 XMC  S12  O13   double    1.451  0.020  1.451
 XMC  S12  N17   single    1.662  0.020  1.662
 XMC  S12  O29   double    1.450  0.020  1.450
 XMC  C14  O15   double    1.220  0.020  1.220
 XMC  C14  C16   single    1.516  0.020  1.516
 XMC  C14  N28   single    1.345  0.020  1.345
 XMC  C16  N17   single    1.453  0.020  1.453
 XMC  C16  H161  single    0.970  0.020  1.090
 XMC  C16  H162  single    0.970  0.020  1.090
 XMC  N17  C27   single    1.449  0.020  1.449
 XMC  C18  C19   single    1.540  0.020  1.540
 XMC  C18  C27   single    1.532  0.020  1.532
 XMC  C18  N28   single    1.444  0.020  1.444
 XMC  C18  H18   single    0.970  0.020  1.090
 XMC  C19  O20   double    1.220  0.020  1.220
 XMC  C19  N21   single    1.344  0.020  1.344
 XMC  N21  C22   single    1.456  0.020  1.456
 XMC  N21  C25   single    1.454  0.020  1.454
 XMC  C22  C23   single    1.519  0.020  1.519
 XMC  C22  H221  single    0.970  0.020  1.090
 XMC  C22  H222  single    0.970  0.020  1.090
 XMC  C23  O24   single    1.411  0.020  1.411
 XMC  C23  H231  single    0.970  0.020  1.090
 XMC  C23  H232  single    0.970  0.020  1.090
 XMC  O24  C26   single    1.407  0.020  1.407
 XMC  C25  C26   single    1.520  0.020  1.520
 XMC  C25  H251  single    0.970  0.020  1.090
 XMC  C25  H252  single    0.970  0.020  1.090
 XMC  C26  H261  single    0.970  0.020  1.090
 XMC  C26  H262  single    0.970  0.020  1.090
 XMC  C27  H271  single    0.970  0.020  1.090
 XMC  C27  H272  single    0.970  0.020  1.090
 XMC  N28  C30   single    1.459  0.020  1.459
 XMC  C30  C38   single    1.527  0.020  1.527
 XMC  C30  H301  single    0.970  0.020  1.090
 XMC  C30  H302  single    0.970  0.020  1.090
 XMC  C31  C34   aromatic  1.379  0.020  1.379
 XMC  C31  N40   aromatic  1.331  0.020  1.331
 XMC  C31  H31   single    0.930  0.020  1.080
 XMC  N32  C33   single    1.364  0.020  1.364
 XMC  N32  C35   single    1.453  0.020  1.453
 XMC  N32  C37   single    1.455  0.020  1.455
 XMC  C33  C34   aromatic  1.411  0.020  1.411
 XMC  C33  C36   aromatic  1.410  0.020  1.410
 XMC  C34  H34   single    0.930  0.020  1.080
 XMC  C35  C39   single    1.523  0.020  1.523
 XMC  C35  H351  single    0.970  0.020  1.090
 XMC  C35  H352  single    0.970  0.020  1.090
 XMC  C36  C41   aromatic  1.381  0.020  1.381
 XMC  C36  H36   single    0.930  0.020  1.080
 XMC  C37  C42   single    1.520  0.020  1.520
 XMC  C37  H371  single    0.970  0.020  1.090
 XMC  C37  H372  single    0.970  0.020  1.090
 XMC  C38  C39   single    1.523  0.020  1.523
 XMC  C38  C42   single    1.524  0.020  1.524
 XMC  C38  H38   single    0.970  0.020  1.090
 XMC  C39  H391  single    0.970  0.020  1.090
 XMC  C39  H392  single    0.970  0.020  1.090
 XMC  N40  C41   aromatic  1.329  0.020  1.329
 XMC  C41  H41   single    0.930  0.020  1.080
 XMC  C42  H421  single    0.970  0.020  1.090
 XMC  C42  H422  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
 XMC  H1    C1   C6    119.00  3.000
 XMC  H1    C1   C2    121.41  3.000
 XMC  C6    C1   C2    119.58  3.000
 XMC  S12   C2   C5    118.88  3.000
 XMC  S12   C2   C1    119.39  3.000
 XMC  C5    C2   C1    121.68  3.000
 XMC  C9    C3   C6    119.40  3.000
 XMC  C9    C3   C4    121.39  3.000
 XMC  C6    C3   C4    119.21  3.000
 XMC  H4    C4   C5    119.80  3.000
 XMC  H4    C4   C3    119.33  3.000
 XMC  C5    C4   C3    120.86  3.000
 XMC  H5    C5   C4    119.85  3.000
 XMC  H5    C5   C2    120.83  3.000
 XMC  C4    C5   C2    119.31  3.000
 XMC  C8    C6   C3    119.17  3.000
 XMC  C8    C6   C1    121.49  3.000
 XMC  C3    C6   C1    119.34  3.000
 XMC  H8    C8   C10   119.80  3.000
 XMC  H8    C8   C6    119.42  3.000
 XMC  C10   C8   C6    120.79  3.000
 XMC  H9    C9   C11   120.96  3.000
 XMC  H9    C9   C3    119.60  3.000
 XMC  C11   C9   C3    119.44  3.000
 XMC  H10   C10  C11   120.06  3.000
 XMC  H10   C10  C8    120.59  3.000
 XMC  C11   C10  C8    119.34  3.000
 XMC  C10   C11  C9    121.86  3.000
 XMC  C10   C11  CL7   118.32  3.000
 XMC  C9    C11  CL7   119.82  3.000
 XMC  O29   S12  N17   106.39  3.000
 XMC  O29   S12  O13   120.39  3.000
 XMC  N17   S12  O13   106.35  3.000
 XMC  O29   S12  C2    108.90  3.000
 XMC  N17   S12  C2    105.52  3.000
 XMC  O13   S12  C2    108.32  3.000
 XMC  N28   C14  C16   117.34  3.000
 XMC  N28   C14  O15   123.13  3.000
 XMC  C16   C14  O15   119.46  3.000
 XMC  H162  C16  H161  107.98  3.000
 XMC  H162  C16  N17   112.00  3.000
 XMC  H161  C16  N17   110.55  3.000
 XMC  H162  C16  C14   109.37  3.000
 XMC  H161  C16  C14   106.49  3.000
 XMC  N17   C16  C14   110.27  3.000
 XMC  C27   N17  C16   110.02  3.000
 XMC  C27   N17  S12   117.69  3.000
 XMC  C16   N17  S12   117.31  3.000
 XMC  H18   C18  N28   107.37  3.000
 XMC  H18   C18  C27   108.54  3.000
 XMC  N28   C18  C27   113.27  3.000
 XMC  H18   C18  C19   112.30  3.000
 XMC  N28   C18  C19   108.95  3.000
 XMC  C27   C18  C19   106.51  3.000
 XMC  N21   C19  O20   123.39  3.000
 XMC  N21   C19  C18   117.88  3.000
 XMC  O20   C19  C18   118.64  3.000
 XMC  C25   N21  C22   112.06  3.000
 XMC  C25   N21  C19   127.24  3.000
 XMC  C22   N21  C19   120.71  3.000
 XMC  H222  C22  H221  107.99  3.000
 XMC  H222  C22  C23   110.15  3.000
 XMC  H221  C22  C23   110.26  3.000
 XMC  H222  C22  N21   110.10  3.000
 XMC  H221  C22  N21   108.85  3.000
 XMC  C23   C22  N21   109.48  3.000
 XMC  H232  C23  H231  108.03  3.000
 XMC  H232  C23  O24   110.51  3.000
 XMC  H231  C23  O24   107.53  3.000
 XMC  H232  C23  C22   109.36  3.000
 XMC  H231  C23  C22   109.78  3.000
 XMC  O24   C23  C22   111.56  3.000
 XMC  C26   O24  C23   111.37  3.000
 XMC  H252  C25  H251  107.07  3.000
 XMC  H252  C25  C26   110.09  3.000
 XMC  H251  C25  C26   108.93  3.000
 XMC  H252  C25  N21   108.82  3.000
 XMC  H251  C25  N21   112.22  3.000
 XMC  C26   C25  N21   109.67  3.000
 XMC  H262  C26  H261  107.93  3.000
 XMC  H262  C26  C25   109.31  3.000
 XMC  H261  C26  C25   109.59  3.000
 XMC  H262  C26  O24   110.64  3.000
 XMC  H261  C26  O24   107.70  3.000
 XMC  C25   C26  O24   111.57  3.000
 XMC  H272  C27  H271  108.07  3.000
 XMC  H272  C27  C18   108.25  3.000
 XMC  H271  C27  C18   110.95  3.000
 XMC  H272  C27  N17   110.78  3.000
 XMC  H271  C27  N17   110.43  3.000
 XMC  C18   C27  N17   108.34  3.000
 XMC  C30   N28  C18   116.26  3.000
 XMC  C30   N28  C14   119.11  3.000
 XMC  C18   N28  C14   124.59  3.000
 XMC  H302  C30  H301  106.55  3.000
 XMC  H302  C30  C38   109.13  3.000
 XMC  H301  C30  C38   110.38  3.000
 XMC  H302  C30  N28   107.51  3.000
 XMC  H301  C30  N28   109.97  3.000
 XMC  C38   C30  N28   113.05  3.000
 XMC  H31   C31  N40   116.42  3.000
 XMC  H31   C31  C34   118.50  3.000
 XMC  N40   C31  C34   125.08  3.000
 XMC  C37   N32  C35   113.10  3.000
 XMC  C37   N32  C33   121.75  3.000
 XMC  C35   N32  C33   121.68  3.000
 XMC  C36   C33  C34   114.57  3.000
 XMC  C36   C33  N32   122.89  3.000
 XMC  C34   C33  N32   122.53  3.000
 XMC  H34   C34  C33   122.28  3.000
 XMC  H34   C34  C31   117.64  3.000
 XMC  C33   C34  C31   120.07  3.000
 XMC  H352  C35  H351  107.23  3.000
 XMC  H352  C35  C39   107.83  3.000
 XMC  H351  C35  C39   109.91  3.000
 XMC  H352  C35  N32   110.17  3.000
 XMC  H351  C35  N32   110.26  3.000
 XMC  C39   C35  N32   111.33  3.000
 XMC  H36   C36  C41   117.61  3.000
 XMC  H36   C36  C33   122.34  3.000
 XMC  C41   C36  C33   120.04  3.000
 XMC  H372  C37  H371  106.71  3.000
 XMC  H372  C37  C42   108.96  3.000
 XMC  H371  C37  C42   109.35  3.000
 XMC  H372  C37  N32   110.70  3.000
 XMC  H371  C37  N32   109.28  3.000
 XMC  C42   C37  N32   111.71  3.000
 XMC  H38   C38  C42   107.98  3.000
 XMC  H38   C38  C39   108.29  3.000
 XMC  C42   C38  C39   108.76  3.000
 XMC  H38   C38  C30   108.51  3.000
 XMC  C42   C38  C30   113.05  3.000
 XMC  C39   C38  C30   110.12  3.000
 XMC  H392  C39  H391  107.09  3.000
 XMC  H392  C39  C38   109.62  3.000
 XMC  H391  C39  C38   110.84  3.000
 XMC  H392  C39  C35   108.73  3.000
 XMC  H391  C39  C35   108.23  3.000
 XMC  C38   C39  C35   112.17  3.000
 XMC  C41   N40  C31   115.14  3.000
 XMC  H41   C41  N40   116.42  3.000
 XMC  H41   C41  C36   118.48  3.000
 XMC  N40   C41  C36   125.09  3.000
 XMC  H422  C42  H421  107.40  3.000
 XMC  H422  C42  C38   111.00  3.000
 XMC  H421  C42  C38   110.40  3.000
 XMC  H422  C42  C37   108.04  3.000
 XMC  H421  C42  C37   108.99  3.000
 XMC  C38   C42  C37   110.91  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
 XMC  CONST_01  C4   C5   C2   C1      0.00   0.0  0
 XMC  CONST_02  C4   C3   C6   C1      0.00   0.0  0
 XMC  CONST_03  C9   C3   C6   C1    180.00   0.0  0
 XMC  CONST_04  C10  C8   C6   C1    180.00   0.0  0
 XMC  CONST_05  C3   C6   C1   C2      0.00   0.0  0
 XMC  CONST_06  C8   C6   C1   C2    180.00   0.0  0
 XMC  CONST_07  C3   C4   C5   C2      0.00   0.0  0
 XMC  CONST_08  C10  C8   C6   C3      0.00   0.0  0
 XMC  CONST_09  C10  C11  C9   C3      0.00   0.0  0
 XMC  CONST_10  C8   C6   C3   C4    180.00   0.0  0
 XMC  CONST_11  C11  C9   C3   C4    180.00   0.0  0
 XMC  CONST_12  C6   C1   C2   C5      0.00   0.0  0
 XMC  CONST_13  C6   C3   C4   C5      0.00   0.0  0
 XMC  CONST_14  C9   C3   C4   C5    180.00   0.0  0
 XMC  CONST_15  C11  C9   C3   C6      0.00   0.0  0
 XMC  CONST_16  C11  C10  C8   C6      0.00   0.0  0
 XMC  CONST_17  C9   C3   C6   C8      0.00   0.0  0
 XMC  CONST_18  C9   C11  C10  C8      0.00   0.0  0
 XMC  CONST_19  C36  C33  C34  C31     0.00   0.0  0
 XMC  CONST_20  C36  C41  N40  C31     0.00   0.0  0
 XMC  CONST_21  N40  C31  C34  C33     0.00   0.0  0
 XMC  CONST_22  N40  C41  C36  C33     0.00   0.0  0
 XMC  CONST_23  C41  N40  C31  C34     0.00   0.0  0
 XMC  CONST_24  C41  C36  C33  C34     0.00   0.0  0
 XMC  CONST_25  N32  C33  C34  C31   180.00   0.0  0
 XMC  CONST_26  C41  C36  C33  N32   180.00   0.0  0
 XMC  CONST_28  CL7  C11  C9   C3    180.00   0.0  0
 XMC  CONST_29  S12  C2   C5   C4    180.00   0.0  0
 XMC  CONST_30  S12  C2   C1   C6    180.00   0.0  0
 XMC  CONST_31  C8   C10  C11  CL7   180.00   0.0  0
 XMC  CONST_32  C22  N21  C19  C18   180.00   0.0  0
 XMC  CONST_33  C25  N21  C19  C18     0.00   0.0  0
 XMC  CONST_34  C18  N28  C14  O15   180.00   0.0  0
 XMC  CONST_35  C30  N28  C14  C16   180.00   0.0  0
 XMC  CONST_36  H5   C5   C2   C1    180.00   0.0  0
 XMC  CONST_37  H8   C8   C6   C1      0.00   0.0  0
 XMC  CONST_38  H4   C4   C5   C2    180.00   0.0  0
 XMC  CONST_39  H1   C1   C6   C3    180.00   0.0  0
 XMC  CONST_40  H9   C9   C3   C4      0.00   0.0  0
 XMC  CONST_41  H10  C10  C8   C6    180.00   0.0  0
 XMC  CONST_42  H41  C41  N40  C31   180.00   0.0  0
 XMC  CONST_43  H34  C34  C33  N32     0.00   0.0  0
 XMC  CONST_44  H36  C36  C33  N32     0.00   0.0  0
 XMC  CONST_45  H31  C31  C34  C33   180.00   0.0  0
 XMC  CONST_46  C22  N21  C19  O20     0.00   0.0  0
 XMC  CONST_47  C25  N21  C19  O20   180.00   0.0  0
 XMC  CONST_48  C30  N28  C14  O15     0.00   0.0  0
 XMC  Var_01    C27  N17  C16  C14    59.41  30.0  1
 XMC  Var_02    C18  C27  N17  C16   -67.03  30.0  1
 XMC  Var_03    N28  C14  C16  N17   -17.76  30.0  1
 XMC  Var_04    O24  C23  C22  N21    55.88  30.0  1
 XMC  Var_05    O24  C26  C25  N21   -55.59  30.0  1
 XMC  Var_06    C26  C25  N21  C22    54.34  30.0  1
 XMC  Var_07    C25  N21  C22  C23   -54.49  30.0  1
 XMC  Var_08    C25  C26  O24  C23    58.23  30.0  1
 XMC  Var_09    C38  C39  C35  N32   -54.34  30.0  1
 XMC  Var_10    C38  C42  C37  N32    56.36  30.0  1
 XMC  Var_11    C39  C35  N32  C33  -145.82  30.0  1
 XMC  Var_12    C42  C37  N32  C33   144.32  30.0  1
 XMC  Var_13    C35  N32  C33  C34   179.83  30.0  1
 XMC  Var_14    N17  S12  C2   C1     91.37  30.0  2
 XMC  Var_15    C16  N17  S12  C2    -68.42  30.0  3
 XMC  Var_16    C38  C30  N28  C14   -73.10  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
 XMC  chir_01  C18  C19  C27  N28  negativ
 XMC  chir_02  C38  C42  C39  C30  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
 XMC  plan-1  C31  0.020
 XMC  plan-1  N32  0.020
 XMC  plan-1  C33  0.020
 XMC  plan-1  C34  0.020
 XMC  plan-1  C36  0.020
 XMC  plan-1  N40  0.020
 XMC  plan-1  C41  0.020
 XMC  plan-1  H34  0.020
 XMC  plan-1  H36  0.020
 XMC  plan-1  H41  0.020
 XMC  plan-1  H31  0.020
 XMC  plan-2  C18  0.020
 XMC  plan-2  C19  0.020
 XMC  plan-2  O20  0.020
 XMC  plan-2  N21  0.020
 XMC  plan-2  C22  0.020
 XMC  plan-2  C25  0.020
 XMC  plan-3  C1   0.020
 XMC  plan-3  C2   0.020
 XMC  plan-3  C3   0.020
 XMC  plan-3  C4   0.020
 XMC  plan-3  C5   0.020
 XMC  plan-3  C6   0.020
 XMC  plan-3  C8   0.020
 XMC  plan-3  C9   0.020
 XMC  plan-3  C10  0.020
 XMC  plan-3  C11  0.020
 XMC  plan-3  S12  0.020
 XMC  plan-3  H1   0.020
 XMC  plan-3  H4   0.020
 XMC  plan-3  H5   0.020
 XMC  plan-3  H8   0.020
 XMC  plan-3  H9   0.020
 XMC  plan-3  H10  0.020
 XMC  plan-3  CL7  0.020
 XMC  plan-4  C14  0.020
 XMC  plan-4  O15  0.020
 XMC  plan-4  C16  0.020
 XMC  plan-4  C18  0.020
 XMC  plan-4  N28  0.020
 XMC  plan-4  C30  0.020

