# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  8 00:28:06 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: 6-chloro-N-[(2S)-3-(1,1-dioxidothiomorpholin-4-yl)-3-oxo-2-{[(1-pyridin-4-ylpiperidin-4-yl)methyl]amino}propyl]naphthalene-2-sulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc2cc(ccc2c1)[S](=O)(=O)NC[C@H](NCC3CCN(CC3)c4ccncc4)C(=O)N5CC[S](=O)(=O)CC5
#
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
 XMB  XMB  6-chloro-N-[(2S)-3-(1,1-dioxidothiomorpholin-4-yl)-3-oxo-2-{[(1-pyridin-4-ylpiperidin-4-yl)methyl]amino}propyl]naphthalene-2-sulfonamide  ligand  75  41  .  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_XMB
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
 XMB  C1    C   C     0   0.576  -0.1003  -1.9484  -2.4635
 XMB  O2    O   O     0  -0.470   0.9706  -2.4253  -2.7991
 XMB  N3    N   NT    0  -0.458  -1.2377  -2.6867  -2.4240
 XMB  C4    C   CH2   0  -0.345  -1.1810  -4.1172  -2.6670
 XMB  C5    C   CH2   0  -0.607  -1.3039  -4.9064  -1.3672
 XMB  S6    S   S     0   1.211  -2.8560  -4.5379  -0.5557
 XMB  O7    O   OS    0  -0.668  -2.8408  -5.0415   0.8146
 XMB  O8    O   OS    0  -0.681  -3.9388  -4.9592  -1.4461
 XMB  C9    C   CH2   0  -0.350  -2.5245  -2.2216  -1.9471
 XMB  C10   C   CH2   0  -0.611  -2.8253  -2.7457  -0.5459
 XMB  C11   C   CR16  0  -0.277  -1.0249   2.3356   0.0404
 XMB  C12   C   CR6   0  -0.226  -1.9736   2.0302  -0.8981
 XMB  C13   C   CR66  0   0.117  -2.1926   0.9060   1.6370
 XMB  C14   C   CR16  0  -0.302  -3.1656   0.6380   0.6466
 XMB  C15   C   CR16  0  -0.271  -3.0665   1.1905  -0.5999
 XMB  C16   C   CR66  0   0.134  -1.1191   1.7819   1.3326
 XMB  C17   C   CR16  0  -0.306  -0.1574   2.0644   2.3300
 XMB  C18   C   CR16  0  -0.268  -2.2717   0.3268   2.9231
 XMB  C19   C   CR16  0  -0.207  -0.2462   1.4964   3.5679
 XMB  C20   C   CR6   0  -0.037  -1.3143   0.6202   3.8515
 XMB  CL21  CL  CL    0  -0.108  -1.3978  -0.0868   5.4262
 XMB  S22   S   S     0   1.377  -1.7534   2.6303  -2.5545
 XMB  O23   O   OS    0  -0.650  -2.9640   2.3209  -3.2958
 XMB  N24   N   NC1   0  -0.699  -0.5311   1.7564  -3.2257
 XMB  C25   C   CH1   0  -0.236  -0.1828  -0.4524  -2.1226
 XMB  C26   C   CH2   0  -0.323  -0.6481   0.3151  -3.3770
 XMB  N27   N   NH1   0  -0.596   1.0691   0.0952  -1.6763
 XMB  O28   O   OS    0  -0.652  -1.2628   3.9956  -2.4856
 XMB  C29   C   CH2   0  -0.253   1.4932  -0.3278  -0.3526
 XMB  C30   C   CR16  0  -0.077   8.7846   1.9133   1.6517
 XMB  N31   N   NT    0  -0.510   5.1946   1.1579   1.3475
 XMB  C32   C   CR6   0   0.478   6.4216   1.4622   1.8714
 XMB  C33   C   CR16  0  -0.415   7.5623   1.6562   1.0663
 XMB  C34   C   CH2   0  -0.303   4.0510   1.0000   2.2312
 XMB  C35   C   CR16  0  -0.429   6.6512   1.5785   3.2560
 XMB  C36   C   CH2   0  -0.302   4.8399   1.6050   0.0063
 XMB  C37   C   CH1   0  -0.258   2.5506   0.5997   0.2286
 XMB  C38   C   CH2   0  -0.432   2.9757   0.1220   1.6095
 XMB  N39   N   N     0  -0.434   8.9986   2.0079   2.9621
 XMB  C40   C   CR16  0  -0.077   7.9246   1.8389   3.7258
 XMB  C41   C   CH2   0  -0.436   3.7952   0.7115  -0.6413
 XMB  H41   H   HCH2  0   0.284  -1.9793  -4.3966  -3.3568
 XMB  H42   H   HCH2  0   0.305  -0.2378  -4.3734  -3.1401
 XMB  H51   H   HCH2  0   0.332  -1.3021  -5.9818  -1.5553
 XMB  H52   H   HCH2  0   0.311  -0.4992  -4.6701  -0.6698
 XMB  H91   H   HCH2  0   0.281  -2.5843  -1.1380  -1.9285
 XMB  H92   H   HCH2  0   0.300  -3.2982  -2.5474  -2.6445
 XMB  H101  H   HCH2  0   0.333  -3.8090  -2.4242  -0.1984
 XMB  H102  H   HCH2  0   0.301  -2.0690  -2.4304   0.1751
 XMB  H14   H   HCR6  0   0.281  -4.0025  -0.0055   0.8871
 XMB  H15   H   HCR6  0   0.303  -3.8246   0.9916  -1.3451
 XMB  H17   H   HCR6  0   0.277   0.6560   2.7422   2.1047
 XMB  H18   H   HCR6  0   0.288  -3.0907  -0.3401   3.1592
 XMB  H19   H   HCR6  0   0.291   0.4917   1.7141   4.3277
 XMB  H24   H   HNC1  0   0.410   0.3679   2.0078  -2.8194
 XMB  H25   H   HCH1  0   0.249  -0.9009  -0.2918  -1.3165
 XMB  H261  H   HCH2  0   0.280  -1.6696   0.0541  -3.6548
 XMB  H262  H   HCH2  0   0.288  -0.0191   0.0330  -4.2240
 XMB  H27   H   HNH1  0   0.357   1.7919  -0.1174  -2.3550
 XMB  H291  H   HCH2  0   0.227   0.6221  -0.3096   0.3098
 XMB  H292  H   HCH2  0   0.213   1.8701  -1.3606  -0.3401
 XMB  H30   H   HCR6  0   0.255   9.6490   2.0496   1.0098
 XMB  H33   H   HCR6  0   0.271   7.5260   1.5933  -0.0107
 XMB  H341  H   HCH2  0   0.221   3.6310   1.9807   2.4972
 XMB  H342  H   HCH2  0   0.259   4.3675   0.5255   3.1572
 XMB  H35   H   HCR6  0   0.271   5.8571   1.4876   3.9814
 XMB  H361  H   HCH2  0   0.227   4.4580   2.6344   0.0535
 XMB  H362  H   HCH2  0   0.264   5.7184   1.6237  -0.6307
 XMB  H37   H   HCH1  0   0.216   2.1090   1.6018   0.3163
 XMB  H381  H   HCH2  0   0.243   2.1208   0.0993   2.2900
 XMB  H382  H   HCH2  0   0.228   3.3519  -0.9037   1.5368
 XMB  H40   H   HCR6  0   0.255   8.0748   1.9236   4.7974
 XMB  H411  H   HCH2  0   0.225   4.2198  -0.2832  -0.8165
 XMB  H412  H   HCH2  0   0.242   3.5566   1.1388  -1.6178
 XMB  H11   H   HCR6  0   0.292  -0.1940   2.9918  -0.1882

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
 XMB  C1   O2    double    1.219  0.020  1.219
 XMB  C1   N3    single    1.357  0.020  1.357
 XMB  C1   C25   single    1.537  0.020  1.537
 XMB  N3   C4    single    1.452  0.020  1.452
 XMB  N3   C9    single    1.449  0.020  1.449
 XMB  C4   C5    single    1.526  0.020  1.526
 XMB  C4   H41   single    0.970  0.020  1.090
 XMB  C4   H42   single    0.970  0.020  1.090
 XMB  C5   S6    single    1.790  0.020  1.790
 XMB  C5   H51   single    0.970  0.020  1.090
 XMB  C5   H52   single    0.970  0.020  1.090
 XMB  S6   O7    double    1.460  0.020  1.460
 XMB  S6   O8    double    1.464  0.020  1.464
 XMB  S6   C10   single    1.792  0.020  1.792
 XMB  C9   C10   single    1.526  0.020  1.526
 XMB  C9   H91   single    0.970  0.020  1.090
 XMB  C9   H92   single    0.970  0.020  1.090
 XMB  C10  H101  single    0.970  0.020  1.090
 XMB  C10  H102  single    0.970  0.020  1.090
 XMB  C11  C12   aromatic  1.369  0.020  1.369
 XMB  C11  C16   aromatic  1.409  0.020  1.409
 XMB  C11  H11   single    0.930  0.020  1.080
 XMB  C12  C15   aromatic  1.410  0.020  1.410
 XMB  C12  S22   single    1.775  0.020  1.775
 XMB  C13  C14   aromatic  1.414  0.020  1.414
 XMB  C13  C16   aromatic  1.418  0.020  1.418
 XMB  C13  C18   aromatic  1.413  0.020  1.413
 XMB  C14  C15   aromatic  1.367  0.020  1.367
 XMB  C14  H14   single    0.930  0.020  1.080
 XMB  C15  H15   single    0.930  0.020  1.080
 XMB  C16  C17   aromatic  1.414  0.020  1.414
 XMB  C17  C19   aromatic  1.365  0.020  1.365
 XMB  C17  H17   single    0.930  0.020  1.080
 XMB  C18  C20   aromatic  1.366  0.020  1.366
 XMB  C18  H18   single    0.930  0.020  1.080
 XMB  C19  C20   aromatic  1.410  0.020  1.410
 XMB  C19  H19   single    0.930  0.020  1.080
 XMB  C20  CL21  single    1.728  0.020  1.728
 XMB  S22  O23   double    1.453  0.020  1.453
 XMB  S22  N24   single    1.646  0.020  1.646
 XMB  S22  O28   double    1.452  0.020  1.452
 XMB  N24  C26   single    1.454  0.020  1.454
 XMB  N24  H24   single    0.890  0.020  1.040
 XMB  C25  C26   single    1.542  0.020  1.542
 XMB  C25  N27   single    1.437  0.020  1.437
 XMB  C25  H25   single    0.970  0.020  1.090
 XMB  C26  H261  single    0.970  0.020  1.090
 XMB  C26  H262  single    0.970  0.020  1.090
 XMB  N27  C29   single    1.453  0.020  1.453
 XMB  N27  H27   single    0.890  0.020  1.040
 XMB  C29  C37   single    1.522  0.020  1.522
 XMB  C29  H291  single    0.970  0.020  1.090
 XMB  C29  H292  single    0.970  0.020  1.090
 XMB  C30  C33   aromatic  1.379  0.020  1.379
 XMB  C30  N39   aromatic  1.331  0.020  1.331
 XMB  C30  H30   single    0.930  0.020  1.080
 XMB  N31  C32   single    1.368  0.020  1.368
 XMB  N31  C34   single    1.454  0.020  1.454
 XMB  N31  C36   single    1.458  0.020  1.458
 XMB  C32  C33   aromatic  1.410  0.020  1.410
 XMB  C32  C35   aromatic  1.408  0.020  1.408
 XMB  C33  H33   single    0.930  0.020  1.080
 XMB  C34  C38   single    1.521  0.020  1.521
 XMB  C34  H341  single    0.970  0.020  1.090
 XMB  C34  H342  single    0.970  0.020  1.090
 XMB  C35  C40   aromatic  1.382  0.020  1.382
 XMB  C35  H35   single    0.930  0.020  1.080
 XMB  C36  C41   single    1.520  0.020  1.520
 XMB  C36  H361  single    0.970  0.020  1.090
 XMB  C36  H362  single    0.970  0.020  1.090
 XMB  C37  C38   single    1.522  0.020  1.522
 XMB  C37  C41   single    1.523  0.020  1.523
 XMB  C37  H37   single    0.970  0.020  1.090
 XMB  C38  H381  single    0.970  0.020  1.090
 XMB  C38  H382  single    0.970  0.020  1.090
 XMB  N39  C40   aromatic  1.329  0.020  1.329
 XMB  C40  H40   single    0.930  0.020  1.080
 XMB  C41  H411  single    0.970  0.020  1.090
 XMB  C41  H412  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
 XMB  C25   C1   N3    118.58  3.000
 XMB  C25   C1   O2    119.28  3.000
 XMB  N3    C1   O2    122.11  3.000
 XMB  C9    N3   C4    113.95  3.000
 XMB  C9    N3   C1    125.41  3.000
 XMB  C4    N3   C1    119.90  3.000
 XMB  H42   C4   H41   107.43  3.000
 XMB  H42   C4   C5    108.61  3.000
 XMB  H41   C4   C5    110.31  3.000
 XMB  H42   C4   N3    109.83  3.000
 XMB  H41   C4   N3    109.23  3.000
 XMB  C5    C4   N3    111.34  3.000
 XMB  H52   C5   H51   108.80  3.000
 XMB  H52   C5   S6    107.77  3.000
 XMB  H51   C5   S6    106.40  3.000
 XMB  H52   C5   C4    111.92  3.000
 XMB  H51   C5   C4    111.27  3.000
 XMB  S6    C5   C4    110.46  3.000
 XMB  C10   S6   O8    107.69  3.000
 XMB  C10   S6   O7    109.85  3.000
 XMB  O8    S6   O7    118.64  3.000
 XMB  C10   S6   C5    101.16  3.000
 XMB  O8    S6   C5    107.84  3.000
 XMB  O7    S6   C5    110.22  3.000
 XMB  H92   C9   H91   105.66  3.000
 XMB  H92   C9   C10   110.15  3.000
 XMB  H91   C9   C10   108.44  3.000
 XMB  H92   C9   N3    108.87  3.000
 XMB  H91   C9   N3    112.03  3.000
 XMB  C10   C9   N3    111.53  3.000
 XMB  H102  C10  H101  109.21  3.000
 XMB  H102  C10  C9    111.76  3.000
 XMB  H101  C10  C9    111.64  3.000
 XMB  H102  C10  S6    107.72  3.000
 XMB  H101  C10  S6    106.31  3.000
 XMB  C9    C10  S6    109.98  3.000
 XMB  H11   C11  C16   118.88  3.000
 XMB  H11   C11  C12   121.47  3.000
 XMB  C16   C11  C12   119.65  3.000
 XMB  S22   C12  C15   119.65  3.000
 XMB  S22   C12  C11   118.57  3.000
 XMB  C15   C12  C11   121.66  3.000
 XMB  C18   C13  C16   119.40  3.000
 XMB  C18   C13  C14   121.42  3.000
 XMB  C16   C13  C14   119.17  3.000
 XMB  H14   C14  C15   119.92  3.000
 XMB  H14   C14  C13   119.27  3.000
 XMB  C15   C14  C13   120.81  3.000
 XMB  H15   C15  C14   120.21  3.000
 XMB  H15   C15  C12   120.47  3.000
 XMB  C14   C15  C12   119.32  3.000
 XMB  C17   C16  C13   119.12  3.000
 XMB  C17   C16  C11   121.53  3.000
 XMB  C13   C16  C11   119.35  3.000
 XMB  H17   C17  C19   119.89  3.000
 XMB  H17   C17  C16   119.29  3.000
 XMB  C19   C17  C16   120.82  3.000
 XMB  H18   C18  C20   120.97  3.000
 XMB  H18   C18  C13   119.59  3.000
 XMB  C20   C18  C13   119.44  3.000
 XMB  H19   C19  C20   120.04  3.000
 XMB  H19   C19  C17   120.60  3.000
 XMB  C20   C19  C17   119.36  3.000
 XMB  CL21  C20  C19   118.30  3.000
 XMB  CL21  C20  C18   119.85  3.000
 XMB  C19   C20  C18   121.85  3.000
 XMB  O28   S22  N24   105.53  3.000
 XMB  O28   S22  O23   120.39  3.000
 XMB  N24   S22  O23   107.32  3.000
 XMB  O28   S22  C12   108.38  3.000
 XMB  N24   S22  C12   107.05  3.000
 XMB  O23   S22  C12   107.49  3.000
 XMB  H24   N24  C26   110.94  3.000
 XMB  H24   N24  S22   111.23  3.000
 XMB  C26   N24  S22   120.61  3.000
 XMB  H25   C25  N27   106.72  3.000
 XMB  H25   C25  C26   109.21  3.000
 XMB  N27   C25  C26   109.00  3.000
 XMB  H25   C25  C1    110.03  3.000
 XMB  N27   C25  C1    113.14  3.000
 XMB  C26   C25  C1    108.67  3.000
 XMB  H262  C26  H261  106.27  3.000
 XMB  H262  C26  C25   109.18  3.000
 XMB  H261  C26  C25   111.76  3.000
 XMB  H262  C26  N24   106.89  3.000
 XMB  H261  C26  N24   109.83  3.000
 XMB  C25   C26  N24   112.60  3.000
 XMB  H27   N27  C29   109.92  3.000
 XMB  H27   N27  C25   109.46  3.000
 XMB  C29   N27  C25   115.22  3.000
 XMB  H292  C29  H291  106.35  3.000
 XMB  H292  C29  C37   109.27  3.000
 XMB  H291  C29  C37   108.16  3.000
 XMB  H292  C29  N27   112.58  3.000
 XMB  H291  C29  N27   108.32  3.000
 XMB  C37   C29  N27   111.92  3.000
 XMB  H30   C30  N39   116.44  3.000
 XMB  H30   C30  C33   118.56  3.000
 XMB  N39   C30  C33   125.00  3.000
 XMB  C36   N31  C34   113.65  3.000
 XMB  C36   N31  C32   120.15  3.000
 XMB  C34   N31  C32   119.79  3.000
 XMB  C35   C32  C33   114.72  3.000
 XMB  C35   C32  N31   122.75  3.000
 XMB  C33   C32  N31   122.51  3.000
 XMB  H33   C33  C32   122.32  3.000
 XMB  H33   C33  C30   117.65  3.000
 XMB  C32   C33  C30   120.02  3.000
 XMB  H342  C34  H341  107.11  3.000
 XMB  H342  C34  C38   107.57  3.000
 XMB  H341  C34  C38   110.10  3.000
 XMB  H342  C34  N31   109.63  3.000
 XMB  H341  C34  N31   110.53  3.000
 XMB  C38   C34  N31   111.74  3.000
 XMB  H35   C35  C40   117.73  3.000
 XMB  H35   C35  C32   122.26  3.000
 XMB  C40   C35  C32   120.00  3.000
 XMB  H362  C36  H361  106.89  3.000
 XMB  H362  C36  C41   108.45  3.000
 XMB  H361  C36  C41   109.28  3.000
 XMB  H362  C36  N31   110.39  3.000
 XMB  H361  C36  N31   109.41  3.000
 XMB  C41   C36  N31   112.28  3.000
 XMB  H37   C37  C41   107.90  3.000
 XMB  H37   C37  C38   109.04  3.000
 XMB  C41   C37  C38   108.25  3.000
 XMB  H37   C37  C29   107.89  3.000
 XMB  C41   C37  C29   113.23  3.000
 XMB  C38   C37  C29   110.45  3.000
 XMB  H382  C38  H381  106.89  3.000
 XMB  H382  C38  C37   109.25  3.000
 XMB  H381  C38  C37   110.67  3.000
 XMB  H382  C38  C34   108.97  3.000
 XMB  H381  C38  C34   108.09  3.000
 XMB  C37   C38  C34   112.78  3.000
 XMB  C40   N39  C30   115.26  3.000
 XMB  H40   C40  N39   116.46  3.000
 XMB  H40   C40  C35   118.54  3.000
 XMB  N39   C40  C35   124.99  3.000
 XMB  H412  C41  H411  107.27  3.000
 XMB  H412  C41  C37   111.16  3.000
 XMB  H411  C41  C37   109.97  3.000
 XMB  H412  C41  C36   107.52  3.000
 XMB  H411  C41  C36   109.61  3.000
 XMB  C37   C41  C36   111.20  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
 XMB  CONST_01  C14   C15  C12  C11     0.00   0.0  0
 XMB  CONST_02  C14   C13  C16  C11     0.00   0.0  0
 XMB  CONST_03  C18   C13  C16  C11   180.00   0.0  0
 XMB  CONST_04  C19   C17  C16  C11   180.00   0.0  0
 XMB  CONST_05  C13   C16  C11  C12     0.00   0.0  0
 XMB  CONST_06  C17   C16  C11  C12   180.00   0.0  0
 XMB  CONST_07  C13   C14  C15  C12     0.00   0.0  0
 XMB  CONST_08  C19   C17  C16  C13     0.00   0.0  0
 XMB  CONST_09  C19   C20  C18  C13     0.00   0.0  0
 XMB  CONST_10  C17   C16  C13  C14   180.00   0.0  0
 XMB  CONST_11  C20   C18  C13  C14   180.00   0.0  0
 XMB  CONST_12  C16   C11  C12  C15     0.00   0.0  0
 XMB  CONST_13  C16   C13  C14  C15     0.00   0.0  0
 XMB  CONST_14  C18   C13  C14  C15   180.00   0.0  0
 XMB  CONST_15  C20   C18  C13  C16     0.00   0.0  0
 XMB  CONST_16  C20   C19  C17  C16     0.00   0.0  0
 XMB  CONST_17  C18   C13  C16  C17     0.00   0.0  0
 XMB  CONST_18  C18   C20  C19  C17     0.00   0.0  0
 XMB  CONST_19  C35   C32  C33  C30     0.00   0.0  0
 XMB  CONST_20  C35   C40  N39  C30     0.00   0.0  0
 XMB  CONST_21  N39   C30  C33  C32     0.00   0.0  0
 XMB  CONST_22  N39   C40  C35  C32     0.00   0.0  0
 XMB  CONST_23  C40   N39  C30  C33     0.00   0.0  0
 XMB  CONST_24  C40   C35  C32  C33     0.00   0.0  0
 XMB  CONST_25  N31   C32  C33  C30   180.00   0.0  0
 XMB  CONST_26  C40   C35  C32  N31   180.00   0.0  0
 XMB  CONST_27  CL21  C20  C18  C13   180.00   0.0  0
 XMB  CONST_28  S22   C12  C15  C14   180.00   0.0  0
 XMB  CONST_29  S22   C12  C11  C16   180.00   0.0  0
 XMB  CONST_30  CL21  C20  C19  C17   180.00   0.0  0
 XMB  CONST_31  H15   C15  C12  C11   180.00   0.0  0
 XMB  CONST_32  H17   C17  C16  C11     0.00   0.0  0
 XMB  CONST_33  H14   C14  C15  C12   180.00   0.0  0
 XMB  CONST_34  H11   C11  C16  C13   180.00   0.0  0
 XMB  CONST_35  H18   C18  C13  C14     0.00   0.0  0
 XMB  CONST_36  H19   C19  C17  C16   180.00   0.0  0
 XMB  CONST_37  H40   C40  N39  C30   180.00   0.0  0
 XMB  CONST_38  H33   C33  C32  N31     0.00   0.0  0
 XMB  CONST_39  H35   C35  C32  N31     0.00   0.0  0
 XMB  CONST_40  H30   C30  C33  C32   180.00   0.0  0
 XMB  CONST_41  C4    N3   C1   O2      0.00   0.0  0
 XMB  CONST_42  C9    N3   C1   O2    180.00   0.0  0
 XMB  CONST_43  C25   C1   N3   C4    180.00   0.0  0
 XMB  CONST_44  C25   C1   N3   C9      0.00   0.0  0
 XMB  Var_01    S6    C5   C4   N3     59.74  30.0  1
 XMB  Var_02    S6    C10  C9   N3    -60.31  30.0  1
 XMB  Var_03    C10   C9   N3   C4     67.45  30.0  1
 XMB  Var_04    C10   S6   C5   C4    -50.75  30.0  1
 XMB  Var_05    C9    N3   C4   C5    -66.93  30.0  1
 XMB  Var_06    C9    C10  S6   C5     50.80  30.0  1
 XMB  Var_07    C37   C38  C34  N31   -53.52  30.0  1
 XMB  Var_08    C37   C41  C36  N31    55.68  30.0  1
 XMB  Var_09    C38   C34  N31  C32  -155.69  30.0  1
 XMB  Var_10    C41   C36  N31  C32   154.12  30.0  1
 XMB  Var_11    C34   N31  C32  C33  -178.61  30.0  2
 XMB  Var_12    O23   S22  C12  C11  -172.78  30.0  2
 XMB  Var_13    C26   N24  S22  C12    61.14  30.0  3
 XMB  Var_14    C37   C29  N27  C25  -161.68  30.0  3
 XMB  Var_15    C25   C26  N24  S22   -87.18  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
 XMB  chir_01  C25  C1   C26  N27  positiv
 XMB  chir_02  C37  C29  C38  C41  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
 XMB  plan-1  C30   0.020
 XMB  plan-1  N31   0.020
 XMB  plan-1  C32   0.020
 XMB  plan-1  C33   0.020
 XMB  plan-1  C35   0.020
 XMB  plan-1  N39   0.020
 XMB  plan-1  C40   0.020
 XMB  plan-1  H30   0.020
 XMB  plan-1  H33   0.020
 XMB  plan-1  H35   0.020
 XMB  plan-1  H40   0.020
 XMB  plan-2  C1    0.020
 XMB  plan-2  O2    0.020
 XMB  plan-2  N3    0.020
 XMB  plan-2  C4    0.020
 XMB  plan-2  C9    0.020
 XMB  plan-2  C25   0.020
 XMB  plan-3  C11   0.020
 XMB  plan-3  C12   0.020
 XMB  plan-3  C13   0.020
 XMB  plan-3  C14   0.020
 XMB  plan-3  C15   0.020
 XMB  plan-3  C16   0.020
 XMB  plan-3  C17   0.020
 XMB  plan-3  C18   0.020
 XMB  plan-3  C19   0.020
 XMB  plan-3  C20   0.020
 XMB  plan-3  CL21  0.020
 XMB  plan-3  S22   0.020
 XMB  plan-3  H14   0.020
 XMB  plan-3  H15   0.020
 XMB  plan-3  H17   0.020
 XMB  plan-3  H18   0.020
 XMB  plan-3  H19   0.020
 XMB  plan-3  H11   0.020

