# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Aug  4 18:21:26 2022
#   Inital geometry file: a 167 line input string
#   Ligand name: (1-{[2-(3,5-dichlorophenyl)-6-{[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy}pyridin-4-yl]methyl}piperidin-4-yl)acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ncc(Oc3cc(CN4CCC(CC4)CC(O)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2
#
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
 XTA  XTA  "(1-{[2-(3,5-dichlorophenyl)-6-{[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy}pyridin-4-yl]methyl}piperidin-4-yl)acetic acid"  ligand  70  39  .  2022-08-11  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XTA
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
 XTA  C10  C   CR16   0  -0.053  -67.1507  -34.3772   99.6777
 XTA  C11  C   CR6    0   0.179  -66.8586  -35.6992   99.3948
 XTA  C13  C   CR6    0   0.527  -64.7292  -36.1571   98.5395
 XTA  C14  C   CR16   0  -0.451  -63.4472  -36.6553   98.7747
 XTA  C15  C   CR6    0   0.211  -62.5403  -36.5989   97.7373
 XTA  C16  C   CH2    0  -0.332  -61.1226  -37.0667   97.9215
 XTA  C18  C   CH2    0  -0.278  -59.2653  -38.1755   96.9095
 XTA  C19  C   CH2    0  -0.418  -58.8092  -39.0777   95.7756
 XTA  C20  C   CH1    0  -0.223  -59.5059  -40.4341   95.8280
 XTA  C21  C   CH2    0  -0.543  -59.0802  -41.3342   94.6750
 XTA  C22  C   C      0   0.397  -59.6712  -42.7579   94.7108
 XTA  C25  C   CH2    0  -0.422  -61.0122  -40.1977   95.8590
 XTA  C26  C   CH2    0  -0.277  -61.4069  -39.2541   96.9830
 XTA  C27  C   CR16   0  -0.395  -62.9535  -36.0624   96.5141
 XTA  C28  C   CR6    0   0.272  -64.2522  -35.6034   96.3865
 XTA  C30  C   CR6    0   0.059  -64.7632  -34.9949   95.1370
 XTA  C31  C   CR16   0  -0.235  -65.8906  -34.1763   95.1904
 XTA  C32  C   CR6    0  -0.025  -66.3645  -33.5894   94.0318
 XTA  C34  C   CR16   0  -0.185  -65.7556  -33.7944   92.8039
 XTA  C03  C   CH2    0  -0.279  -72.9387  -34.7798   99.2822
 XTA  C04  C   CH2    0  -0.302  -71.6786  -34.9920   98.4629
 XTA  C06  C   CH2    0  -0.302  -70.8883  -32.8175   99.1923
 XTA  C07  C   CH2    0  -0.280  -72.1651  -32.6520   99.9963
 XTA  C08  C   CR6    0   0.643  -69.3304  -34.7167   99.1343
 XTA  C35  C   CR6    0  -0.024  -64.6435  -34.6200   92.7693
 XTA  C37  C   CR16   0  -0.275  -64.1415  -35.2217   93.9105
 XTA  C38  C   CR16   0  -0.054  -67.9124  -36.4848   98.9662
 XTA  N02  N   NT     0  -0.412  -73.2634  -33.3714   99.3834
 XTA  N05  N   NT     0  -0.501  -70.5838  -34.2231   99.0180
 XTA  N09  N   N      0  -0.464  -68.3669  -33.8839   99.5520
 XTA  N17  N   NT     0  -0.415  -60.7064  -37.9828   96.8833
 XTA  N29  N   N      0  -0.483  -65.1234  -35.6554   97.4014
 XTA  N39  N   N      0  -0.463  -69.1354  -36.0088   98.8364
 XTA  O12  O   O2     0  -0.514  -65.6000  -36.2132   99.5735
 XTA  O23  O   OC    -1  -0.613  -59.7006  -43.3218   95.8254
 XTA  O24  O   O      0  -0.613  -60.0440  -43.2437   93.6234
 XTA  CL3  CL  CL     0  -0.110  -67.7564  -32.5652   94.1150
 XTA  CL6  CL  CL     0  -0.108  -63.8663  -34.9084   91.2511
 XTA  H51  H   HCR6   0   0.280  -66.3739  -33.6986  100.0187
 XTA  H52  H   HCR6   0   0.276  -63.1791  -37.0673   99.7391
 XTA  H53  H   HCH2   0   0.221  -61.0082  -37.4944   98.9313
 XTA  H54  H   HCH2   0   0.262  -60.4717  -36.1873   97.8842
 XTA  H55  H   HCH2   0   0.184  -58.9406  -38.6114   97.8713
 XTA  H56  H   HCH2   0   0.233  -58.7827  -37.1982   96.8273
 XTA  H57  H   HCH2   0   0.224  -57.7241  -39.2013   95.8299
 XTA  H58  H   HCH2   0   0.206  -59.0278  -38.5917   94.8187
 XTA  H59  H   HCH1   0   0.197  -59.2210  -40.9204   96.7683
 XTA  H60  H   HCH2   0   0.217  -57.9866  -41.4278   94.6970
 XTA  H61  H   HCH2   0   0.190  -59.3224  -40.8497   93.7238
 XTA  H64  H   HCH2   0   0.205  -61.3321  -39.7715   94.9014
 XTA  H63  H   HCH2   0   0.228  -61.5473  -41.1411   95.9868
 XTA  H66  H   HCH2   0   0.236  -62.4836  -39.0712   96.9471
 XTA  H65  H   HCH2   0   0.186  -61.2008  -39.7375   97.9550
 XTA  H67  H   HCR6   0   0.262  -62.2481  -35.9964   95.6977
 XTA  H68  H   HCR6   0   0.283  -66.3847  -33.9989   96.1352
 XTA  H69  H   HCR6   0   0.302  -66.1356  -33.3295   91.9050
 XTA  H42  H   HCH3   0   0.233  -74.7437  -32.1014  100.1288
 XTA  H40  H   HCH3   0   0.233  -75.3160  -33.6847   99.6032
 XTA  H41  H   HCH3   0   0.192  -74.4576  -33.5239  101.1441
 XTA  H43  H   HCH2   0   0.241  -73.7638  -35.3050   98.7955
 XTA  H44  H   HCH2   0   0.194  -72.8029  -35.2377  100.2779
 XTA  H45  H   HCH2   0   0.229  -71.8583  -34.6803   97.4268
 XTA  H46  H   HCH2   0   0.268  -71.4207  -36.0466   98.4529
 XTA  H48  H   HCH2   0   0.268  -70.0673  -32.3221   99.7011
 XTA  H47  H   HCH2   0   0.229  -71.0093  -32.3437   98.2106
 XTA  H50  H   HCH2   0   0.194  -71.9860  -32.9889  101.0326
 XTA  H49  H   HCH2   0   0.241  -72.4122  -31.5887  100.0412
 XTA  H70  H   HCR6   0   0.282  -63.2829  -35.8742   93.8315
 XTA  H71  H   HCR6   0   0.280  -67.7607  -37.5328   98.7239
 XTA  C01  C   CH3    0  -0.516  -74.4985  -33.1642  100.1042

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
 XTA  CL6  C35  single    1.730  0.020  1.730
 XTA  C34  C35  aromatic  1.385  0.020  1.385
 XTA  C34  C32  aromatic  1.386  0.020  1.386
 XTA  C35  C37  aromatic  1.384  0.020  1.384
 XTA  CL3  C32  single    1.730  0.020  1.730
 XTA  C32  C31  aromatic  1.383  0.020  1.383
 XTA  C37  C30  aromatic  1.394  0.020  1.394
 XTA  O24  C22  deloc     1.248  0.020  1.248
 XTA  C31  C30  aromatic  1.394  0.020  1.394
 XTA  C30  C28  single    1.481  0.020  1.481
 XTA  C21  C22  single    1.542  0.020  1.542
 XTA  C21  C20  single    1.523  0.020  1.523
 XTA  C22  O23  deloc     1.249  0.020  1.249
 XTA  C28  C27  aromatic  1.383  0.020  1.383
 XTA  C28  N29  aromatic  1.338  0.020  1.338
 XTA  C19  C20  single    1.526  0.020  1.526
 XTA  C19  C18  single    1.519  0.020  1.519
 XTA  C25  C20  single    1.525  0.020  1.525
 XTA  C25  C26  single    1.520  0.020  1.520
 XTA  C27  C15  aromatic  1.398  0.020  1.398
 XTA  N29  C13  aromatic  1.305  0.020  1.305
 XTA  N17  C18  single    1.454  0.020  1.454
 XTA  N17  C26  single    1.455  0.020  1.455
 XTA  N17  C16  single    1.446  0.020  1.446
 XTA  C15  C16  single    1.504  0.020  1.504
 XTA  C15  C14  aromatic  1.379  0.020  1.379
 XTA  C13  C14  aromatic  1.395  0.020  1.395
 XTA  C13  O12  single    1.353  0.020  1.353
 XTA  O12  C11  single    1.371  0.020  1.371
 XTA  C11  C38  aromatic  1.383  0.020  1.383
 XTA  C11  C10  aromatic  1.383  0.020  1.383
 XTA  C38  N39  aromatic  1.319  0.020  1.319
 XTA  C10  N09  aromatic  1.318  0.020  1.318
 XTA  N39  C08  aromatic  1.340  0.020  1.340
 XTA  N09  C08  aromatic  1.340  0.020  1.340
 XTA  C08  N05  single    1.352  0.020  1.352
 XTA  C04  N05  single    1.448  0.020  1.448
 XTA  C04  C03  single    1.518  0.020  1.518
 XTA  N05  C06  single    1.449  0.020  1.449
 XTA  C06  C07  single    1.518  0.020  1.518
 XTA  N02  C03  single    1.449  0.020  1.449
 XTA  N02  C07  single    1.449  0.020  1.449
 XTA  N02  C01  single    1.445  0.020  1.445
 XTA  C10  H51  single    0.930  0.020  1.080
 XTA  C14  H52  single    0.930  0.020  1.080
 XTA  C16  H53  single    0.970  0.020  1.090
 XTA  C16  H54  single    0.970  0.020  1.090
 XTA  C18  H55  single    0.970  0.020  1.090
 XTA  C18  H56  single    0.970  0.020  1.090
 XTA  C19  H57  single    0.970  0.020  1.090
 XTA  C19  H58  single    0.970  0.020  1.090
 XTA  C20  H59  single    0.970  0.020  1.090
 XTA  C21  H60  single    0.970  0.020  1.090
 XTA  C21  H61  single    0.970  0.020  1.090
 XTA  C25  H64  single    0.970  0.020  1.090
 XTA  C25  H63  single    0.970  0.020  1.090
 XTA  C26  H66  single    0.970  0.020  1.090
 XTA  C26  H65  single    0.970  0.020  1.090
 XTA  C27  H67  single    0.930  0.020  1.080
 XTA  C31  H68  single    0.930  0.020  1.080
 XTA  C34  H69  single    0.930  0.020  1.080
 XTA  C01  H42  single    0.970  0.020  1.090
 XTA  C01  H40  single    0.970  0.020  1.090
 XTA  C01  H41  single    0.970  0.020  1.090
 XTA  C03  H43  single    0.970  0.020  1.090
 XTA  C03  H44  single    0.970  0.020  1.090
 XTA  C04  H45  single    0.970  0.020  1.090
 XTA  C04  H46  single    0.970  0.020  1.090
 XTA  C06  H48  single    0.970  0.020  1.090
 XTA  C06  H47  single    0.970  0.020  1.090
 XTA  C07  H50  single    0.970  0.020  1.090
 XTA  C07  H49  single    0.970  0.020  1.090
 XTA  C37  H70  single    0.930  0.020  1.080
 XTA  C38  H71  single    0.930  0.020  1.080

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
 XTA  H51  C10  N09  117.11  3.000
 XTA  H51  C10  C11  120.68  3.000
 XTA  N09  C10  C11  122.21  3.000
 XTA  O12  C11  C38  121.80  3.000
 XTA  C38  C11  C10  116.46  3.000
 XTA  O12  C11  C10  121.70  3.000
 XTA  O12  C13  N29  119.21  3.000
 XTA  O12  C13  C14  116.60  3.000
 XTA  N29  C13  C14  124.19  3.000
 XTA  H52  C14  C15  121.53  3.000
 XTA  H52  C14  C13  120.91  3.000
 XTA  C15  C14  C13  117.57  3.000
 XTA  C27  C15  C16  120.33  3.000
 XTA  C16  C15  C14  120.99  3.000
 XTA  C27  C15  C14  118.65  3.000
 XTA  H54  C16  H53  106.33  3.000
 XTA  H54  C16  N17  108.26  3.000
 XTA  H53  C16  N17  112.46  3.000
 XTA  H54  C16  C15  107.84  3.000
 XTA  H53  C16  C15  109.30  3.000
 XTA  N17  C16  C15  112.36  3.000
 XTA  H56  C18  H55  106.77  3.000
 XTA  H56  C18  N17  108.52  3.000
 XTA  H55  C18  N17  111.05  3.000
 XTA  H56  C18  C19  110.02  3.000
 XTA  H55  C18  C19  109.11  3.000
 XTA  N17  C18  C19  111.27  3.000
 XTA  H58  C19  H57  106.95  3.000
 XTA  H58  C19  C20  109.47  3.000
 XTA  H57  C19  C20  110.55  3.000
 XTA  H58  C19  C18  109.19  3.000
 XTA  H57  C19  C18  109.15  3.000
 XTA  C20  C19  C18  111.43  3.000
 XTA  H59  C20  C25  107.94  3.000
 XTA  H59  C20  C21  108.33  3.000
 XTA  C25  C20  C21  112.52  3.000
 XTA  H59  C20  C19  107.76  3.000
 XTA  C25  C20  C19  108.29  3.000
 XTA  C21  C20  C19  111.82  3.000
 XTA  H61  C21  H60  106.00  3.000
 XTA  H61  C21  C22  110.12  3.000
 XTA  H60  C21  C22  107.61  3.000
 XTA  H61  C21  C20  109.53  3.000
 XTA  H60  C21  C20  108.28  3.000
 XTA  C22  C21  C20  114.89  3.000
 XTA  O24  C22  O23  126.48  3.000
 XTA  O23  C22  C21  116.51  3.000
 XTA  O24  C22  C21  116.98  3.000
 XTA  H63  C25  H64  107.17  3.000
 XTA  H63  C25  C26  108.81  3.000
 XTA  H64  C25  C26  109.21  3.000
 XTA  H63  C25  C20  110.63  3.000
 XTA  H64  C25  C20  109.32  3.000
 XTA  C26  C25  C20  111.58  3.000
 XTA  H65  C26  H66  106.62  3.000
 XTA  H65  C26  N17  110.66  3.000
 XTA  H66  C26  N17  109.02  3.000
 XTA  H65  C26  C25  109.30  3.000
 XTA  H66  C26  C25  109.60  3.000
 XTA  N17  C26  C25  111.51  3.000
 XTA  H67  C27  C28  121.52  3.000
 XTA  H67  C27  C15  119.43  3.000
 XTA  C28  C27  C15  119.04  3.000
 XTA  N29  C28  C30  115.54  3.000
 XTA  N29  C28  C27  121.89  3.000
 XTA  C30  C28  C27  122.55  3.000
 XTA  C37  C30  C31  119.34  3.000
 XTA  C31  C30  C28  119.21  3.000
 XTA  C37  C30  C28  121.45  3.000
 XTA  H68  C31  C32  120.41  3.000
 XTA  H68  C31  C30  119.97  3.000
 XTA  C32  C31  C30  119.62  3.000
 XTA  CL3  C32  C34  118.92  3.000
 XTA  CL3  C32  C31  119.13  3.000
 XTA  C34  C32  C31  121.95  3.000
 XTA  H69  C34  C35  121.18  3.000
 XTA  H69  C34  C32  121.24  3.000
 XTA  C35  C34  C32  117.58  3.000
 XTA  H44  C03  H43  107.17  3.000
 XTA  H44  C03  N02  111.57  3.000
 XTA  H43  C03  N02  109.22  3.000
 XTA  H44  C03  C04  109.06  3.000
 XTA  H43  C03  C04  108.62  3.000
 XTA  N02  C03  C04  111.08  3.000
 XTA  H46  C04  H45  107.83  3.000
 XTA  H46  C04  N05  109.85  3.000
 XTA  H45  C04  N05  109.58  3.000
 XTA  H46  C04  C03  109.75  3.000
 XTA  H45  C04  C03  109.52  3.000
 XTA  N05  C04  C03  110.27  3.000
 XTA  H47  C06  H48  107.81  3.000
 XTA  H47  C06  N05  109.55  3.000
 XTA  H48  C06  N05  109.89  3.000
 XTA  H47  C06  C07  109.52  3.000
 XTA  H48  C06  C07  109.77  3.000
 XTA  N05  C06  C07  110.26  3.000
 XTA  H49  C07  H50  107.15  3.000
 XTA  H49  C07  N02  109.22  3.000
 XTA  H50  C07  N02  111.62  3.000
 XTA  H49  C07  C06  108.55  3.000
 XTA  H50  C07  C06  109.11  3.000
 XTA  N02  C07  C06  111.07  3.000
 XTA  N39  C08  N09  124.31  3.000
 XTA  N09  C08  N05  117.80  3.000
 XTA  N39  C08  N05  117.89  3.000
 XTA  CL6  C35  C37  119.22  3.000
 XTA  C37  C35  C34  121.97  3.000
 XTA  CL6  C35  C34  118.81  3.000
 XTA  H70  C37  C35  119.34  3.000
 XTA  H70  C37  C30  121.11  3.000
 XTA  C35  C37  C30  119.54  3.000
 XTA  H71  C38  N39  117.12  3.000
 XTA  H71  C38  C11  120.72  3.000
 XTA  N39  C38  C11  122.16  3.000
 XTA  C07  N02  C03  110.02  3.000
 XTA  C07  N02  C01  111.45  3.000
 XTA  C03  N02  C01  111.46  3.000
 XTA  C08  N05  C06  122.59  3.000
 XTA  C06  N05  C04  113.72  3.000
 XTA  C08  N05  C04  122.67  3.000
 XTA  C08  N09  C10  117.41  3.000
 XTA  C26  N17  C18  111.10  3.000
 XTA  C26  N17  C16  111.46  3.000
 XTA  C18  N17  C16  110.88  3.000
 XTA  C28  N29  C13  118.66  3.000
 XTA  C38  N39  C08  117.46  3.000
 XTA  C13  O12  C11  118.40  3.000
 XTA  H41  C01  H40  107.80  3.000
 XTA  H41  C01  H42  107.77  3.000
 XTA  H40  C01  H42  107.86  3.000
 XTA  H41  C01  N02  113.11  3.000
 XTA  H40  C01  N02  110.06  3.000
 XTA  H42  C01  N02  110.07  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
 XTA  CONST_01  N39  C38  C11  C10     0.00   0.0  0
 XTA  CONST_02  N39  C08  N09  C10     0.00   0.0  0
 XTA  CONST_03  C08  N39  C38  C11     0.00   0.0  0
 XTA  CONST_04  C08  N09  C10  C11     0.00   0.0  0
 XTA  CONST_05  C30  C28  N29  C13   180.00   0.0  0
 XTA  CONST_06  C27  C28  N29  C13     0.00   0.0  0
 XTA  CONST_07  C27  C15  C14  C13     0.00   0.0  0
 XTA  CONST_08  C28  C27  C15  C14     0.00   0.0  0
 XTA  CONST_09  C28  N29  C13  C14     0.00   0.0  0
 XTA  CONST_10  C30  C28  C27  C15   180.00   0.0  0
 XTA  CONST_11  N29  C28  C27  C15     0.00   0.0  0
 XTA  CONST_12  N29  C13  C14  C15     0.00   0.0  0
 XTA  CONST_15  C35  C37  C30  C28   180.00   0.0  0
 XTA  CONST_16  C32  C31  C30  C28   180.00   0.0  0
 XTA  CONST_17  C34  C35  C37  C30     0.00   0.0  0
 XTA  CONST_18  C34  C32  C31  C30     0.00   0.0  0
 XTA  CONST_19  C35  C34  C32  C31     0.00   0.0  0
 XTA  CONST_20  C35  C37  C30  C31     0.00   0.0  0
 XTA  CONST_22  C37  C35  C34  C32     0.00   0.0  0
 XTA  CONST_23  C37  C30  C31  C32     0.00   0.0  0
 XTA  CONST_25  N09  C10  C11  C38     0.00   0.0  0
 XTA  CONST_26  N09  C08  N39  C38     0.00   0.0  0
 XTA  CONST_27  N05  C08  N09  C10   180.00   0.0  0
 XTA  CONST_28  N05  C08  N39  C38   180.00   0.0  0
 XTA  CONST_29  C16  C15  C14  C13   180.00   0.0  0
 XTA  CONST_30  O12  C13  C14  C15   180.00   0.0  0
 XTA  CONST_31  C28  C27  C15  C16   180.00   0.0  0
 XTA  CONST_32  O12  C13  N29  C28   180.00   0.0  0
 XTA  CONST_33  CL6  C35  C37  C30   180.00   0.0  0
 XTA  CONST_34  CL3  C32  C31  C30   180.00   0.0  0
 XTA  CONST_35  CL6  C35  C34  C32   180.00   0.0  0
 XTA  CONST_36  CL3  C32  C34  C35   180.00   0.0  0
 XTA  CONST_37  O12  C11  C10  N09   180.00   0.0  0
 XTA  CONST_38  O12  C11  C38  N39   180.00   0.0  0
 XTA  CONST_39  H71  C38  C11  C10   180.00   0.0  0
 XTA  CONST_40  H67  C27  C15  C14   180.00   0.0  0
 XTA  CONST_41  H52  C14  C15  C27   180.00   0.0  0
 XTA  CONST_42  H70  C37  C30  C28     0.00   0.0  0
 XTA  CONST_43  H68  C31  C30  C28     0.00   0.0  0
 XTA  CONST_44  H67  C27  C28  C30     0.00   0.0  0
 XTA  CONST_45  H69  C34  C32  C31   180.00   0.0  0
 XTA  CONST_46  H70  C37  C30  C31   180.00   0.0  0
 XTA  CONST_47  H70  C37  C35  C34   180.00   0.0  0
 XTA  CONST_48  H68  C31  C32  C34   180.00   0.0  0
 XTA  CONST_49  H71  C38  N39  C08   180.00   0.0  0
 XTA  CONST_50  H51  C10  N09  C08   180.00   0.0  0
 XTA  CONST_51  H69  C34  C35  C37   180.00   0.0  0
 XTA  CONST_52  H68  C31  C30  C37   180.00   0.0  0
 XTA  CONST_53  H51  C10  C11  C38   180.00   0.0  0
 XTA  CONST_54  H67  C27  C28  N29   180.00   0.0  0
 XTA  CONST_55  H52  C14  C13  N29   180.00   0.0  0
 XTA  Var_01    C25  C26  N17  C18   -58.12  30.0  1
 XTA  Var_02    C26  N17  C18  C19    58.53  30.0  1
 XTA  Var_03    N17  C18  C19  C20   -57.46  30.0  1
 XTA  Var_04    N17  C26  C25  C20    56.59  30.0  1
 XTA  Var_05    C08  N05  C04  C03   138.04  30.0  1
 XTA  Var_06    C06  N05  C04  C03   -53.21  30.0  1
 XTA  Var_07    C06  C07  N02  C03    58.77  30.0  1
 XTA  Var_08    N39  C08  N05  C04    -6.34  30.0  3
 XTA  Var_09    N09  C08  N05  C04   174.27  30.0  3
 XTA  Var_10    C07  C06  N05  C04    53.22  30.0  1
 XTA  Var_11    C07  N02  C03  C04   -58.76  30.0  1
 XTA  Var_12    N39  C08  N05  C06  -174.11  30.0  3
 XTA  Var_13    N09  C08  N05  C06     6.50  30.0  3
 XTA  Var_14    C08  N05  C06  C07  -138.02  30.0  1
 XTA  Var_15    N05  C04  C03  N02    55.32  30.0  1
 XTA  Var_16    N05  C06  C07  N02   -55.34  30.0  1
 XTA  Var_17    C13  O12  C11  C10   -90.20  30.0  1
 XTA  Var_18    N29  C13  O12  C11    -1.98  30.0  2
 XTA  Var_19    C14  C13  O12  C11   178.18  30.0  2
 XTA  Var_20    C38  C11  O12  C13    92.03  30.0  2
 XTA  Var_21    N17  C16  C15  C14   129.82  30.0  2
 XTA  Var_22    C18  N17  C16  C15   166.98  30.0  1
 XTA  Var_23    C26  N17  C16  C15   -68.69  30.0  1
 XTA  Var_24    C19  C18  N17  C16  -176.94  30.0  1
 XTA  Var_25    C25  C26  N17  C16   177.68  30.0  1
 XTA  Var_26    N17  C16  C15  C27   -51.93  30.0  2
 XTA  Var_27    C04  C03  N02  C01   177.08  30.0  1
 XTA  Var_28    C06  C07  N02  C01  -177.07  30.0  1
 XTA  Var_29    H66  C26  N17  C18  -179.27  30.0  1
 XTA  Var_30    H65  C26  N17  C18    63.77  30.0  1
 XTA  Var_31    H55  C18  C19  C20    65.42  30.0  1
 XTA  Var_32    H56  C18  C19  C20  -177.77  30.0  1
 XTA  Var_33    H66  C26  C25  C20   177.40  30.0  1
 XTA  Var_34    H65  C26  C25  C20   -66.08  30.0  1
 XTA  Var_35    H55  C18  N17  C26   -63.22  30.0  1
 XTA  Var_36    H56  C18  N17  C26   179.72  30.0  1
 XTA  Var_37    H50  C07  N02  C03   -63.23  30.0  1
 XTA  Var_38    H49  C07  N02  C03   178.46  30.0  1
 XTA  Var_39    H48  C06  N05  C04   174.35  30.0  1
 XTA  Var_40    H47  C06  N05  C04   -67.38  30.0  1
 XTA  Var_41    H45  C04  N05  C06    67.41  30.0  1
 XTA  Var_42    H46  C04  N05  C06  -174.30  30.0  1
 XTA  Var_43    H43  C03  N02  C07  -178.55  30.0  1
 XTA  Var_44    H44  C03  N02  C07    63.16  30.0  1
 XTA  Var_45    H45  C04  N05  C08  -101.34  30.0  1
 XTA  Var_46    H46  C04  N05  C08    16.95  30.0  1
 XTA  Var_47    H48  C06  N05  C08   -16.89  30.0  1
 XTA  Var_48    H47  C06  N05  C08   101.38  30.0  1
 XTA  Var_49    H45  C04  C03  N02   -65.33  30.0  1
 XTA  Var_50    H46  C04  C03  N02   176.47  30.0  1
 XTA  Var_51    H48  C06  C07  N02  -176.55  30.0  1
 XTA  Var_52    H47  C06  C07  N02    65.27  30.0  1
 XTA  Var_53    H43  C03  C04  N05   175.47  30.0  1
 XTA  Var_54    H44  C03  C04  N05   -68.04  30.0  1
 XTA  Var_55    H50  C07  C06  N05    68.11  30.0  1
 XTA  Var_56    H49  C07  C06  N05  -175.43  30.0  1
 XTA  Var_57    H57  C19  C18  N17  -179.83  30.0  1
 XTA  Var_58    H58  C19  C18  N17    63.58  30.0  1
 XTA  Var_59    H64  C25  C26  N17   -64.38  30.0  1
 XTA  Var_60    H63  C25  C26  N17   178.94  30.0  1
 XTA  Var_61    H53  C16  C15  C14     4.24  30.0  2
 XTA  Var_62    H54  C16  C15  C14  -110.95  30.0  2
 XTA  Var_63    H55  C18  N17  C16    61.31  30.0  1
 XTA  Var_64    H56  C18  N17  C16   -55.75  30.0  1
 XTA  Var_65    H66  C26  N17  C16    56.53  30.0  1
 XTA  Var_66    H65  C26  N17  C16   -60.43  30.0  1
 XTA  Var_67    H53  C16  N17  C18   -69.18  30.0  3
 XTA  Var_68    H54  C16  N17  C18    48.00  30.0  3
 XTA  Var_69    H53  C16  N17  C26    55.15  30.0  3
 XTA  Var_70    H54  C16  N17  C26   172.32  30.0  3
 XTA  Var_71    H53  C16  C15  C27  -177.51  30.0  2
 XTA  Var_72    H54  C16  C15  C27    67.30  30.0  2
 XTA  Var_73    H43  C03  N02  C01    57.29  30.0  1
 XTA  Var_74    H44  C03  N02  C01   -61.00  30.0  1
 XTA  Var_75    H50  C07  N02  C01    60.93  30.0  1
 XTA  Var_76    H49  C07  N02  C01   -57.37  30.0  1
 XTA  Var_77    H42  C01  N02  C03  -177.51  30.0  3
 XTA  Var_78    H40  C01  N02  C03   -58.76  30.0  3
 XTA  Var_79    H41  C01  N02  C03    61.88  30.0  3
 XTA  Var_80    H42  C01  N02  C07    59.15  30.0  3
 XTA  Var_81    H40  C01  N02  C07   177.90  30.0  3
 XTA  Var_82    H41  C01  N02  C07   -61.46  30.0  3
 XTA  Var_83    O24  C22  C21  C20   139.54  30.0  3
 XTA  Var_84    O23  C22  C21  C20   -42.03  30.0  3
 XTA  Var_85    H60  C21  C22  O23    78.64  30.0  3
 XTA  Var_86    H61  C21  C22  O23  -166.26  30.0  3
 XTA  Var_87    H60  C21  C22  O24   -99.80  30.0  3
 XTA  Var_88    H61  C21  C22  O24    15.30  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
 XTA  chir_01  C20  C21  C19  C25  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
 XTA  plan-1  C10  0.020
 XTA  plan-1  C11  0.020
 XTA  plan-1  C08  0.020
 XTA  plan-1  C38  0.020
 XTA  plan-1  N05  0.020
 XTA  plan-1  N09  0.020
 XTA  plan-1  N39  0.020
 XTA  plan-1  O12  0.020
 XTA  plan-1  H51  0.020
 XTA  plan-1  H71  0.020
 XTA  plan-2  C13  0.020
 XTA  plan-2  C14  0.020
 XTA  plan-2  C15  0.020
 XTA  plan-2  C16  0.020
 XTA  plan-2  C27  0.020
 XTA  plan-2  C28  0.020
 XTA  plan-2  C30  0.020
 XTA  plan-2  N29  0.020
 XTA  plan-2  O12  0.020
 XTA  plan-2  H52  0.020
 XTA  plan-2  H67  0.020
 XTA  plan-3  C28  0.020
 XTA  plan-3  C30  0.020
 XTA  plan-3  C31  0.020
 XTA  plan-3  C32  0.020
 XTA  plan-3  C34  0.020
 XTA  plan-3  C35  0.020
 XTA  plan-3  C37  0.020
 XTA  plan-3  CL3  0.020
 XTA  plan-3  CL6  0.020
 XTA  plan-3  H68  0.020
 XTA  plan-3  H69  0.020
 XTA  plan-3  H70  0.020
 XTA  plan-4  C21  0.020
 XTA  plan-4  C22  0.020
 XTA  plan-4  O23  0.020
 XTA  plan-4  O24  0.020

