# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 20:41:32 2020
#   Inital geometry file: a 161 line input string
#   Ligand name: (8aS)-7-[(6-chloronaphthalen-2-yl)sulfonyl]-8a-(methoxymethyl)-1'-pyridin-4-yltetrahydro-5H-spiro[1,3-oxazolo[3,2-a]pyrazine-2,4'-piperidin]-5-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC[C@@]12CN(CC(=O)N1CC3(CCN(CC3)c4ccncc4)O2)[S](=O)(=O)c5ccc6cc(Cl)ccc6c5
#
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
 XMA  XMA  (8aS)-7-[(6-chloronaphthalen-2-yl)sulfonyl]-8a-(methoxymethyl)-1'-pyridin-4-yltetrahydro-5H-spiro[1,3-oxazolo[3,2-a]pyrazine-2,4'-piperidin]-5-one  ligand  67  38  .  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_XMA
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
 XMA  C1    C   CR16  0  -0.292   0.8026   0.1111   4.0911
 XMA  C2    C   CR6   0  -0.200   0.9056  -0.8346   3.1070
 XMA  C3    C   CR66  0   0.127  -1.5630  -0.4451   4.3306
 XMA  C4    C   CR16  0  -0.302  -1.4115  -1.4142   3.3110
 XMA  C5    C   CR16  0  -0.236  -0.2036  -1.6126   2.7074
 XMA  C6    C   CR66  0   0.138  -0.4403   0.3258   4.7243
 XMA  C8    C   CR16  0  -0.308  -0.5912   1.2898   5.7471
 XMA  C9    C   CR16  0  -0.266  -2.8057  -0.2355   4.9678
 XMA  C10   C   CR16  0  -0.209  -1.7997   1.4829   6.3533
 XMA  C11   C   CR6   0  -0.036  -2.9058   0.7074   5.9510
 XMA  S12   S   S     0   1.385   2.4484  -1.0574   2.2708
 XMA  O13   O   OS    0  -0.632   2.5324  -2.4390   1.8375
 XMA  O14   O   OS    0  -0.640   3.5026  -0.4769   3.0822
 XMA  C15   C   C     0   0.526   2.4336   2.0718  -0.2439
 XMA  O16   O   O     0  -0.477   2.5307   3.2857  -0.2226
 XMA  C17   C   CH2   0  -0.396   2.4060   1.3108   1.0693
 XMA  N18   N   N     0  -0.597   2.3479  -0.1313   0.9007
 XMA  C19   C   CT    0   0.385   2.0898  -0.0698  -1.4633
 XMA  C20   C   CH2   0  -0.085   3.4000  -0.7909  -1.7749
 XMA  O21   O   O2    0  -0.482   3.1260  -2.1476  -1.9632
 XMA  C22   C   CH3   0  -0.394   4.2879  -2.9117  -2.1689
 XMA  C23   C   CH2   0  -0.357   1.4624  -0.5606  -0.1664
 XMA  N24   N   NT    0  -0.509   2.3315   1.3603  -1.3805
 XMA  C25   C   CH2   0  -0.331   2.0574   1.9428  -2.6773
 XMA  C26   C   CR16  0  -0.076  -4.9899  -0.3641  -5.5030
 XMA  N27   N   NT    0  -0.519  -1.4748   0.3501  -4.6659
 XMA  C28   C   CR6   0   0.480  -2.6077   0.0092  -5.3540
 XMA  C29   C   CR16  0  -0.428  -3.8747  -0.0660  -4.7433
 XMA  C30   C   CH2   0  -0.302  -0.1716  -0.1116  -5.1261
 XMA  C31   C   CR16  0  -0.416  -2.6000  -0.2688  -6.7354
 XMA  C32   C   CH2   0  -0.301  -1.5497   0.6022  -3.2363
 XMA  C33   C   CT    0   0.183   0.9378   1.0308  -3.1799
 XMA  O34   O   O2    0  -0.514   1.1962  -0.2210  -2.5293
 XMA  C35   C   CH2   0  -0.446   0.9517   0.8116  -4.6794
 XMA  N36   N   N     0  -0.434  -4.9791  -0.6078  -6.8090
 XMA  C37   C   CR16  0  -0.077  -3.7815  -0.5555  -7.3874
 XMA  C38   C   CH2   0  -0.436  -0.4400   1.5342  -2.7754
 XMA  H1    H   HCR6  0   0.291   1.6590   0.6941   4.4049
 XMA  H4    H   HCR6  0   0.275  -2.2651  -2.0109   3.0160
 XMA  H5    H   HCR6  0   0.289  -0.1026  -2.3676   1.9401
 XMA  H8    H   HCR6  0   0.277   0.2630   1.8820   6.0496
 XMA  H9    H   HCR6  0   0.286  -3.6637  -0.8254   4.6725
 XMA  H10   H   HCR6  0   0.289  -1.9116   2.2207   7.1355
 XMA  H171  H   HCH2  0   0.285   1.5379   1.6985   1.6191
 XMA  H172  H   HCH2  0   0.316   3.3024   1.5890   1.6211
 XMA  H201  H   HCH2  0   0.218   3.8514  -0.3447  -2.6736
 XMA  H202  H   HCH2  0   0.214   4.1047  -0.6333  -0.9476
 XMA  H221  H   HCH3  0   0.236   3.9890  -3.9533  -2.2766
 XMA  H222  H   HCH3  0   0.207   4.8230  -2.6082  -3.0761
 XMA  H223  H   HCH3  0   0.208   4.9815  -2.8336  -1.3243
 XMA  H231  H   HCH2  0   0.271   0.4545  -0.1408  -0.0535
 XMA  H232  H   HCH2  0   0.304   1.3816  -1.6445  -0.1885
 XMA  H251  H   HCH2  0   0.289   1.7497   2.9814  -2.5823
 XMA  H252  H   HCH2  0   0.273   2.9377   1.9029  -3.3249
 XMA  H29   H   HCR6  0   0.272  -4.0142   0.0853  -3.6836
 XMA  H301  H   HCH2  0   0.238   0.0150  -1.1292  -4.7614
 XMA  H302  H   HCH2  0   0.267  -0.1498  -0.1573  -6.2109
 XMA  H31   H   HCR6  0   0.272  -1.6947  -0.2503  -7.3231
 XMA  H321  H   HCH2  0   0.233  -1.5229  -0.3354  -2.6666
 XMA  H322  H   HCH2  0   0.262  -2.4938   1.0887  -3.0034
 XMA  H351  H   HCH2  0   0.249   0.8518   1.7792  -5.1780
 XMA  H352  H   HCH2  0   0.254   1.9069   0.3832  -4.9910
 XMA  H37   H   HCR6  0   0.256  -3.7508  -0.7529  -8.4541
 XMA  H381  H   HCH2  0   0.251  -0.5111   1.6520  -1.6909
 XMA  H382  H   HCH2  0   0.247  -0.5969   2.5225  -3.2148
 XMA  CL7   CL  CL    0  -0.111  -4.4226   0.9699   6.7385
 XMA  H26   H   HCR6  0   0.255  -5.9555  -0.4158  -5.0097

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
 XMA  C1   C2    aromatic  1.369  0.020  1.369
 XMA  C1   C6    aromatic  1.411  0.020  1.411
 XMA  C1   H1    single    0.930  0.020  1.080
 XMA  C2   C5    aromatic  1.413  0.020  1.413
 XMA  C2   S12   single    1.769  0.020  1.769
 XMA  C3   C4    aromatic  1.415  0.020  1.415
 XMA  C3   C6    aromatic  1.418  0.020  1.418
 XMA  C3   C9    aromatic  1.412  0.020  1.412
 XMA  C4   C5    aromatic  1.365  0.020  1.365
 XMA  C4   H4    single    0.930  0.020  1.080
 XMA  C5   H5    single    0.930  0.020  1.080
 XMA  C6   C8    aromatic  1.414  0.020  1.414
 XMA  CL7  C11   single    1.729  0.020  1.729
 XMA  C8   C10   aromatic  1.366  0.020  1.366
 XMA  C8   H8    single    0.930  0.020  1.080
 XMA  C9   C11   aromatic  1.366  0.020  1.366
 XMA  C9   H9    single    0.930  0.020  1.080
 XMA  C10  C11   aromatic  1.409  0.020  1.409
 XMA  C10  H10   single    0.930  0.020  1.080
 XMA  S12  O13   double    1.450  0.020  1.450
 XMA  S12  O14   double    1.451  0.020  1.451
 XMA  S12  N18   single    1.657  0.020  1.657
 XMA  C15  O16   double    1.218  0.020  1.218
 XMA  C15  C17   single    1.518  0.020  1.518
 XMA  C15  N24   single    1.345  0.020  1.345
 XMA  C17  N18   single    1.453  0.020  1.453
 XMA  C17  H171  single    0.970  0.020  1.090
 XMA  C17  H172  single    0.970  0.020  1.090
 XMA  N18  C23   single    1.452  0.020  1.452
 XMA  C19  C20   single    1.528  0.020  1.528
 XMA  C19  C23   single    1.522  0.020  1.522
 XMA  C19  N24   single    1.453  0.020  1.453
 XMA  C19  O34   single    1.399  0.020  1.399
 XMA  C20  O21   single    1.397  0.020  1.397
 XMA  C20  H201  single    0.970  0.020  1.090
 XMA  C20  H202  single    0.970  0.020  1.090
 XMA  O21  C22   single    1.406  0.020  1.406
 XMA  C22  H221  single    0.970  0.020  1.090
 XMA  C22  H222  single    0.970  0.020  1.090
 XMA  C22  H223  single    0.970  0.020  1.090
 XMA  C23  H231  single    0.970  0.020  1.090
 XMA  C23  H232  single    0.970  0.020  1.090
 XMA  N24  C25   single    1.448  0.020  1.448
 XMA  C25  C33   single    1.529  0.020  1.529
 XMA  C25  H251  single    0.970  0.020  1.090
 XMA  C25  H252  single    0.970  0.020  1.090
 XMA  C26  C29   aromatic  1.382  0.020  1.382
 XMA  C26  N36   aromatic  1.329  0.020  1.329
 XMA  C26  H26   single    0.930  0.020  1.080
 XMA  N27  C28   single    1.369  0.020  1.369
 XMA  N27  C30   single    1.457  0.020  1.457
 XMA  N27  C32   single    1.454  0.020  1.454
 XMA  C28  C29   aromatic  1.408  0.020  1.408
 XMA  C28  C31   aromatic  1.409  0.020  1.409
 XMA  C29  H29   single    0.930  0.020  1.080
 XMA  C30  C35   single    1.521  0.020  1.521
 XMA  C30  H301  single    0.970  0.020  1.090
 XMA  C30  H302  single    0.970  0.020  1.090
 XMA  C31  C37   aromatic  1.380  0.020  1.380
 XMA  C31  H31   single    0.930  0.020  1.080
 XMA  C32  C38   single    1.521  0.020  1.521
 XMA  C32  H321  single    0.970  0.020  1.090
 XMA  C32  H322  single    0.970  0.020  1.090
 XMA  C33  O34   single    1.434  0.020  1.434
 XMA  C33  C35   single    1.516  0.020  1.516
 XMA  C33  C38   single    1.522  0.020  1.522
 XMA  C35  H351  single    0.970  0.020  1.090
 XMA  C35  H352  single    0.970  0.020  1.090
 XMA  N36  C37   aromatic  1.331  0.020  1.331
 XMA  C37  H37   single    0.930  0.020  1.080
 XMA  C38  H381  single    0.970  0.020  1.090
 XMA  C38  H382  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
 XMA  H1    C1   C6    118.99  3.000
 XMA  H1    C1   C2    121.40  3.000
 XMA  C6    C1   C2    119.60  3.000
 XMA  S12   C2   C5    118.80  3.000
 XMA  S12   C2   C1    119.51  3.000
 XMA  C5    C2   C1    121.66  3.000
 XMA  C9    C3   C6    119.40  3.000
 XMA  C9    C3   C4    121.40  3.000
 XMA  C6    C3   C4    119.20  3.000
 XMA  H4    C4   C5    119.82  3.000
 XMA  H4    C4   C3    119.31  3.000
 XMA  C5    C4   C3    120.87  3.000
 XMA  H5    C5   C4    119.87  3.000
 XMA  H5    C5   C2    120.80  3.000
 XMA  C4    C5   C2    119.33  3.000
 XMA  C8    C6   C3    119.16  3.000
 XMA  C8    C6   C1    121.50  3.000
 XMA  C3    C6   C1    119.34  3.000
 XMA  H8    C8   C10   119.80  3.000
 XMA  H8    C8   C6    119.40  3.000
 XMA  C10   C8   C6    120.80  3.000
 XMA  H9    C9   C11   120.96  3.000
 XMA  H9    C9   C3    119.59  3.000
 XMA  C11   C9   C3    119.45  3.000
 XMA  H10   C10  C11   120.05  3.000
 XMA  H10   C10  C8    120.61  3.000
 XMA  C11   C10  C8    119.34  3.000
 XMA  C10   C11  C9    121.85  3.000
 XMA  C10   C11  CL7   118.35  3.000
 XMA  C9    C11  CL7   119.80  3.000
 XMA  N18   S12  O14   106.43  3.000
 XMA  N18   S12  O13   106.80  3.000
 XMA  O14   S12  O13   120.40  3.000
 XMA  N18   S12  C2    105.52  3.000
 XMA  O14   S12  C2    108.59  3.000
 XMA  O13   S12  C2    108.16  3.000
 XMA  N24   C15  C17   117.68  3.000
 XMA  N24   C15  O16   123.24  3.000
 XMA  C17   C15  O16   119.07  3.000
 XMA  H172  C17  H171  107.87  3.000
 XMA  H172  C17  N18   110.20  3.000
 XMA  H171  C17  N18   112.13  3.000
 XMA  H172  C17  C15   107.18  3.000
 XMA  H171  C17  C15   105.69  3.000
 XMA  N18   C17  C15   113.44  3.000
 XMA  C23   N18  C17   113.78  3.000
 XMA  C23   N18  S12   118.66  3.000
 XMA  C17   N18  S12   117.16  3.000
 XMA  O34   C19  N24   104.84  3.000
 XMA  O34   C19  C23   110.55  3.000
 XMA  N24   C19  C23   109.72  3.000
 XMA  O34   C19  C20   109.96  3.000
 XMA  N24   C19  C20   109.49  3.000
 XMA  C23   C19  C20   112.03  3.000
 XMA  H202  C20  H201  107.10  3.000
 XMA  H202  C20  O21   111.52  3.000
 XMA  H201  C20  O21   111.36  3.000
 XMA  H202  C20  C19   109.21  3.000
 XMA  H201  C20  C19   109.09  3.000
 XMA  O21   C20  C19   108.53  3.000
 XMA  C22   O21  C20   112.68  3.000
 XMA  H223  C22  H222  108.01  3.000
 XMA  H223  C22  H221  108.56  3.000
 XMA  H222  C22  H221  108.48  3.000
 XMA  H223  C22  O21   111.81  3.000
 XMA  H222  C22  O21   111.97  3.000
 XMA  H221  C22  O21   107.91  3.000
 XMA  H232  C23  H231  108.37  3.000
 XMA  H232  C23  C19   109.57  3.000
 XMA  H231  C23  C19   110.05  3.000
 XMA  H232  C23  N18   110.80  3.000
 XMA  H231  C23  N18   111.80  3.000
 XMA  C19   C23  N18   106.23  3.000
 XMA  C25   N24  C19   108.27  3.000
 XMA  C25   N24  C15   123.95  3.000
 XMA  C19   N24  C15   125.57  3.000
 XMA  H252  C25  H251  108.32  3.000
 XMA  H252  C25  C33   111.90  3.000
 XMA  H251  C25  C33   113.03  3.000
 XMA  H252  C25  N24   111.31  3.000
 XMA  H251  C25  N24   111.08  3.000
 XMA  C33   C25  N24   101.13  3.000
 XMA  H26   C26  N36   116.44  3.000
 XMA  H26   C26  C29   118.58  3.000
 XMA  N36   C26  C29   124.99  3.000
 XMA  C32   N27  C30   114.31  3.000
 XMA  C32   N27  C28   119.67  3.000
 XMA  C30   N27  C28   120.17  3.000
 XMA  C31   C28  C29   114.80  3.000
 XMA  C31   C28  N27   122.52  3.000
 XMA  C29   C28  N27   122.68  3.000
 XMA  H29   C29  C28   122.30  3.000
 XMA  H29   C29  C26   117.75  3.000
 XMA  C28   C29  C26   119.94  3.000
 XMA  H302  C30  H301  106.84  3.000
 XMA  H302  C30  C35   107.70  3.000
 XMA  H301  C30  C35   109.86  3.000
 XMA  H302  C30  N27   110.29  3.000
 XMA  H301  C30  N27   109.94  3.000
 XMA  C35   C30  N27   112.04  3.000
 XMA  H31   C31  C37   117.67  3.000
 XMA  H31   C31  C28   122.34  3.000
 XMA  C37   C31  C28   119.98  3.000
 XMA  H322  C32  H321  107.00  3.000
 XMA  H322  C32  C38   107.13  3.000
 XMA  H321  C32  C38   110.39  3.000
 XMA  H322  C32  N27   109.46  3.000
 XMA  H321  C32  N27   111.17  3.000
 XMA  C38   C32  N27   111.51  3.000
 XMA  C38   C33  C35   108.61  3.000
 XMA  C38   C33  O34   109.35  3.000
 XMA  C35   C33  O34   108.72  3.000
 XMA  C38   C33  C25   112.23  3.000
 XMA  C35   C33  C25   113.88  3.000
 XMA  O34   C33  C25   103.86  3.000
 XMA  C33   O34  C19   111.49  3.000
 XMA  H352  C35  H351  107.27  3.000
 XMA  H352  C35  C33   110.31  3.000
 XMA  H351  C35  C33   108.81  3.000
 XMA  H352  C35  C30   108.90  3.000
 XMA  H351  C35  C30   109.63  3.000
 XMA  C33   C35  C30   111.81  3.000
 XMA  C37   N36  C26   115.29  3.000
 XMA  H37   C37  N36   116.45  3.000
 XMA  H37   C37  C31   118.57  3.000
 XMA  N36   C37  C31   124.98  3.000
 XMA  H382  C38  H381  106.99  3.000
 XMA  H382  C38  C33   108.81  3.000
 XMA  H381  C38  C33   110.99  3.000
 XMA  H382  C38  C32   109.12  3.000
 XMA  H381  C38  C32   108.62  3.000
 XMA  C33   C38  C32   112.17  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
 XMA  CONST_01  C4    C5   C2   C1      0.00   0.0  0
 XMA  CONST_02  C4    C3   C6   C1      0.00   0.0  0
 XMA  CONST_03  C9    C3   C6   C1    180.00   0.0  0
 XMA  CONST_04  C10   C8   C6   C1    180.00   0.0  0
 XMA  CONST_05  C3    C6   C1   C2      0.00   0.0  0
 XMA  CONST_06  C8    C6   C1   C2    180.00   0.0  0
 XMA  CONST_07  C3    C4   C5   C2      0.00   0.0  0
 XMA  CONST_08  C10   C8   C6   C3      0.00   0.0  0
 XMA  CONST_09  C10   C11  C9   C3      0.00   0.0  0
 XMA  CONST_10  C8    C6   C3   C4    180.00   0.0  0
 XMA  CONST_11  C11   C9   C3   C4    180.00   0.0  0
 XMA  CONST_12  C6    C1   C2   C5      0.00   0.0  0
 XMA  CONST_13  C6    C3   C4   C5      0.00   0.0  0
 XMA  CONST_14  C9    C3   C4   C5    180.00   0.0  0
 XMA  CONST_15  C11   C9   C3   C6      0.00   0.0  0
 XMA  CONST_16  C11   C10  C8   C6      0.00   0.0  0
 XMA  CONST_17  C9    C3   C6   C8      0.00   0.0  0
 XMA  CONST_18  C9    C11  C10  C8      0.00   0.0  0
 XMA  CONST_19  C31   C28  C29  C26     0.00   0.0  0
 XMA  CONST_20  C31   C37  N36  C26     0.00   0.0  0
 XMA  CONST_21  N36   C26  C29  C28     0.00   0.0  0
 XMA  CONST_22  N36   C37  C31  C28     0.00   0.0  0
 XMA  CONST_23  C37   N36  C26  C29     0.00   0.0  0
 XMA  CONST_24  C37   C31  C28  C29     0.00   0.0  0
 XMA  CONST_25  N27   C28  C29  C26   180.00   0.0  0
 XMA  CONST_26  C37   C31  C28  N27   180.00   0.0  0
 XMA  CONST_27  C19   N24  C15  C17     0.00   0.0  0
 XMA  CONST_28  C25   N24  C15  C17   180.00   0.0  0
 XMA  CONST_29  CL7   C11  C9   C3    180.00   0.0  0
 XMA  CONST_30  S12   C2   C5   C4    180.00   0.0  0
 XMA  CONST_31  S12   C2   C1   C6    180.00   0.0  0
 XMA  CONST_32  C8    C10  C11  CL7   180.00   0.0  0
 XMA  CONST_33  C19   N24  C15  O16   180.00   0.0  0
 XMA  CONST_34  C25   N24  C15  O16     0.00   0.0  0
 XMA  CONST_35  H5    C5   C2   C1    180.00   0.0  0
 XMA  CONST_36  H8    C8   C6   C1      0.00   0.0  0
 XMA  CONST_37  H4    C4   C5   C2    180.00   0.0  0
 XMA  CONST_38  H1    C1   C6   C3    180.00   0.0  0
 XMA  CONST_39  H9    C9   C3   C4      0.00   0.0  0
 XMA  CONST_40  H10   C10  C8   C6    180.00   0.0  0
 XMA  CONST_41  H37   C37  N36  C26   180.00   0.0  0
 XMA  CONST_42  H29   C29  C28  N27     0.00   0.0  0
 XMA  CONST_43  H31   C31  C28  N27     0.00   0.0  0
 XMA  CONST_44  H26   C26  C29  C28   180.00   0.0  0
 XMA  Var_01    C23   N18  C17  C15   -40.64  30.0  1
 XMA  Var_02    C33   C25  N24  C15  -131.67  30.0  1
 XMA  Var_03    C19   C23  N18  C17    66.50  30.0  1
 XMA  Var_04    N24   C15  C17  N18     3.42  30.0  1
 XMA  Var_05    C25   C33  O34  C19    15.56  30.0  1
 XMA  Var_06    O34   C33  C25  N24   -28.42  30.0  1
 XMA  Var_07    C30   C35  C33  C25   179.45  30.0  3
 XMA  Var_08    C32   C38  C33  C25  -178.11  30.0  3
 XMA  Var_09    C33   C35  C30  N27    53.98  30.0  1
 XMA  Var_10    C33   C38  C32  N27   -54.20  30.0  1
 XMA  Var_11    C35   C30  N27  C28   154.21  30.0  1
 XMA  Var_12    C38   C32  N27  C28  -154.17  30.0  1
 XMA  Var_13    C30   N27  C28  C29   153.85  30.0  3
 XMA  Var_14    N18   S12  C2   C1    -94.93  30.0  2
 XMA  Var_15    C17   N18  S12  C2     71.85  30.0  3
 XMA  Var_16    H221  C22  O21  C20   178.36  30.0  3
 XMA  Var_17    H201  C20  O21  C22    63.86  30.0  1

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
 XMA  chir_01  C19  C23  N24  O34  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
 XMA  plan-1  C26  0.020
 XMA  plan-1  N27  0.020
 XMA  plan-1  C28  0.020
 XMA  plan-1  C29  0.020
 XMA  plan-1  C31  0.020
 XMA  plan-1  N36  0.020
 XMA  plan-1  C37  0.020
 XMA  plan-1  H29  0.020
 XMA  plan-1  H31  0.020
 XMA  plan-1  H37  0.020
 XMA  plan-1  H26  0.020
 XMA  plan-2  C15  0.020
 XMA  plan-2  O16  0.020
 XMA  plan-2  C17  0.020
 XMA  plan-2  C19  0.020
 XMA  plan-2  N24  0.020
 XMA  plan-2  C25  0.020
 XMA  plan-3  C1   0.020
 XMA  plan-3  C2   0.020
 XMA  plan-3  C3   0.020
 XMA  plan-3  C4   0.020
 XMA  plan-3  C5   0.020
 XMA  plan-3  C6   0.020
 XMA  plan-3  C8   0.020
 XMA  plan-3  C9   0.020
 XMA  plan-3  C10  0.020
 XMA  plan-3  C11  0.020
 XMA  plan-3  S12  0.020
 XMA  plan-3  H1   0.020
 XMA  plan-3  H4   0.020
 XMA  plan-3  H5   0.020
 XMA  plan-3  H8   0.020
 XMA  plan-3  H9   0.020
 XMA  plan-3  H10  0.020
 XMA  plan-3  CL7  0.020

