# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 15:33:24 2022
#   Inital geometry file: a 164 line input string
#   Ligand name: 5-methoxy-2-methyl-~{N}-[[4-[4-[4-(trifluoromethyloxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccn2nc(C)c(C(=O)NCc3ccc(cc3)N4CCC(CC4)c5ccc(OC(F)(F)F)cc5)c2c1
#
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
 HV0  HV0  "5-methoxy-2-methyl-~{N}-[[4-[4-[4-(trifluoromethyloxy)phenyl]piperidin-1-yl]phenyl]methyl]pyrazolo[1,5-a]pyridine-3-carboxamide"
  ligand  68  39  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HV0
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
 HV0  C10  C  CR5   0  -0.411  197.3995  220.0285  232.5182
 HV0  C11  C  C     0   0.482  198.3277  219.9877  231.3871
 HV0  C15  C  CR6   0   0.069  200.3871  221.6136  229.6278
 HV0  C17  C  CR16  0  -0.355  200.5210  222.5630  227.3968
 HV0  C18  C  CR6   0   0.383  200.1435  223.8348  227.8611
 HV0  C19  C  CR16  0  -0.345  199.8728  223.9513  229.2383
 HV0  C20  C  CR16  0  -0.280  200.0046  222.8689  230.0906
 HV0  N21  N  NT    0  -0.512  200.0321  224.9118  227.0182
 HV0  C22  C  CH2   0  -0.305  200.1714  224.7419  225.5861
 HV0  C01  C  CH3   0  -0.799  198.5674  221.5136  234.3449
 HV0  C02  C  CR5   0   0.331  197.4762  220.6714  233.7777
 HV0  C05  C  CR16  0   0.043  194.3664  219.2794  234.1153
 HV0  C06  C  CR16  0  -0.452  193.6372  218.5125  233.2725
 HV0  C07  C  CR6   0   0.503  194.1623  218.1682  231.9948
 HV0  C08  C  CR16  0  -0.557  195.4038  218.6162  231.6152
 HV0  C09  C  CR56  0   0.630  196.1412  219.4120  232.5140
 HV0  C14  C  CH2   0  -0.349  200.5845  220.4443  230.5612
 HV0  C16  C  CR16  0  -0.292  200.6279  221.4879  228.2659
 HV0  C23  C  CH2   0  -0.468  199.5512  225.9124  224.8357
 HV0  C24  C  CH1   0  -0.310  200.1404  227.2842  225.2255
 HV0  C25  C  CH2   0  -0.451  200.8477  227.1752  226.5826
 HV0  C26  C  CH2   0  -0.291  200.0946  226.2672  227.5398
 HV0  C27  C  CR6   0   0.161  201.0772  227.8813  224.2069
 HV0  C28  C  CR16  0  -0.322  200.9791  229.2286  223.8710
 HV0  C29  C  CR16  0  -0.280  201.8691  229.8206  222.9858
 HV0  C30  C  CR6   0   0.292  202.8699  229.0480  222.4267
 HV0  C31  C  CR16  0  -0.281  202.9879  227.7011  222.7250
 HV0  C32  C  CR16  0  -0.311  202.0915  227.1297  223.6150
 HV0  C34  C  CT    0   1.070  204.8891  230.1255  221.9638
 HV0  C39  C  CH3   0  -0.441  193.8136  217.0085  229.9631
 HV0  F35  F  F     0  -0.300  204.7155  231.0118  222.9458
 HV0  F36  F  F     0  -0.300  205.7064  229.1826  222.4403
 HV0  F37  F  F     0  -0.278  205.5004  230.7309  220.9568
 HV0  N03  N  N     0  -0.323  196.3870  220.4781  234.4948
 HV0  N04  N  N     0  -0.428  195.5915  219.7114  233.7304
 HV0  N13  N  NH1   0  -0.666  199.6028  220.3651  231.6173
 HV0  O12  O  O     0  -0.495  197.9623  219.6200  230.2732
 HV0  O33  O  O2    0  -0.522  203.7366  229.6281  221.5032
 HV0  O38  O  O2    0  -0.456  193.3626  217.4068  231.2449
 HV0  H1   H  HCR6  0   0.258  200.7493  222.4007  226.3526
 HV0  H2   H  HCR6  0   0.258  199.5379  224.8924  229.6533
 HV0  H3   H  HCR6  0   0.244  199.7863  223.0131  231.1431
 HV0  H4   H  HCH2  0   0.248  199.6462  223.8347  225.2808
 HV0  H5   H  HCH2  0   0.222  201.2214  224.6030  225.2914
 HV0  H6   H  HCH3  0   0.272  198.2250  222.0101  235.2505
 HV0  H7   H  HCH3  0   0.259  199.4416  220.9162  234.6133
 HV0  H8   H  HCH3  0   0.265  198.8909  222.2802  233.6400
 HV0  H9   H  HCR6  0   0.317  194.0365  219.5812  235.0983
 HV0  H10  H  HCR6  0   0.290  192.6592  218.1644  233.5728
 HV0  H11  H  HCR6  0   0.294  195.8413  218.3884  230.6565
 HV0  H12  H  HCH2  0   0.248  200.5991  219.5152  229.9869
 HV0  H13  H  HCH2  0   0.260  201.5570  220.5173  231.0515
 HV0  H14  H  HCR6  0   0.239  200.9215  220.5250  227.8618
 HV0  H15  H  HCH2  0   0.252  198.4792  225.9151  225.0433
 HV0  H16  H  HCH2  0   0.252  199.6511  225.7307  223.7642
 HV0  H17  H  HCH1  0   0.257  199.3075  227.9821  225.3444
 HV0  H18  H  HCH2  0   0.239  201.8610  226.7841  226.4510
 HV0  H19  H  HCH2  0   0.255  200.9526  228.1650  227.0306
 HV0  H20  H  HCH2  0   0.245  200.6236  226.2650  228.4941
 HV0  H21  H  HCH2  0   0.221  199.0941  226.6745  227.7357
 HV0  H22  H  HCR6  0   0.258  200.1938  229.8329  224.3092
 HV0  H23  H  HCR6  0   0.275  201.7719  230.8674  222.7284
 HV0  H24  H  HCR6  0   0.275  203.7597  227.0985  222.2640
 HV0  H25  H  HCR6  0   0.263  202.1966  226.0770  223.8478
 HV0  H26  H  HCH3  0   0.265  193.0226  216.3987  229.5350
 HV0  H27  H  HCH3  0   0.235  193.9911  217.8678  229.3120
 HV0  H28  H  HCH3  0   0.235  194.7277  216.4128  230.0240
 HV0  H29  H  HNH1  0   0.413  199.9088  220.5641  232.5528

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
 HV0  F36  C34  single    1.336  0.020  1.336
 HV0  F37  C34  single    1.325  0.020  1.325
 HV0  C34  F35  single    1.334  0.020  1.334
 HV0  C34  O33  single    1.337  0.020  1.337
 HV0  C31  C32  aromatic  1.386  0.020  1.386
 HV0  C31  C30  aromatic  1.385  0.020  1.385
 HV0  O33  C30  single    1.393  0.020  1.393
 HV0  C32  C27  aromatic  1.394  0.020  1.394
 HV0  C30  C29  aromatic  1.382  0.020  1.382
 HV0  C23  C24  single    1.543  0.020  1.543
 HV0  C23  C22  single    1.522  0.020  1.522
 HV0  C27  C24  single    1.507  0.020  1.507
 HV0  C27  C28  aromatic  1.392  0.020  1.392
 HV0  C29  C28  aromatic  1.388  0.020  1.388
 HV0  C24  C25  single    1.534  0.020  1.534
 HV0  C22  N21  single    1.449  0.020  1.449
 HV0  C25  C26  single    1.519  0.020  1.519
 HV0  N21  C26  single    1.454  0.020  1.454
 HV0  N21  C18  single    1.372  0.020  1.372
 HV0  C17  C18  aromatic  1.405  0.020  1.405
 HV0  C17  C16  aromatic  1.387  0.020  1.387
 HV0  C18  C19  aromatic  1.408  0.020  1.408
 HV0  C16  C15  aromatic  1.389  0.020  1.389
 HV0  C19  C20  aromatic  1.384  0.020  1.384
 HV0  C15  C20  aromatic  1.391  0.020  1.391
 HV0  C15  C14  single    1.509  0.020  1.509
 HV0  C14  N13  single    1.444  0.020  1.444
 HV0  O12  C11  double    1.229  0.020  1.229
 HV0  N13  C11  single    1.350  0.020  1.350
 HV0  C11  C10  single    1.464  0.020  1.464
 HV0  C39  O38  single    1.416  0.020  1.416
 HV0  C10  C09  aromatic  1.401  0.020  1.401
 HV0  C10  C02  aromatic  1.416  0.020  1.416
 HV0  C08  C09  aromatic  1.409  0.020  1.409
 HV0  C08  C07  aromatic  1.373  0.020  1.373
 HV0  C09  N04  aromatic  1.368  0.020  1.368
 HV0  O38  C07  single    1.335  0.020  1.335
 HV0  C01  C02  single    1.491  0.020  1.491
 HV0  C02  N03  aromatic  1.318  0.020  1.318
 HV0  C07  C06  aromatic  1.424  0.020  1.424
 HV0  N04  N03  aromatic  1.343  0.020  1.343
 HV0  N04  C05  aromatic  1.355  0.020  1.355
 HV0  C06  C05  aromatic  1.353  0.020  1.353
 HV0  C17  H1   single    0.930  0.020  1.080
 HV0  C19  H2   single    0.930  0.020  1.080
 HV0  C20  H3   single    0.930  0.020  1.080
 HV0  C22  H4   single    0.970  0.020  1.090
 HV0  C22  H5   single    0.970  0.020  1.090
 HV0  C01  H6   single    0.970  0.020  1.090
 HV0  C01  H7   single    0.970  0.020  1.090
 HV0  C01  H8   single    0.970  0.020  1.090
 HV0  C05  H9   single    0.930  0.020  1.080
 HV0  C06  H10  single    0.930  0.020  1.080
 HV0  C08  H11  single    0.930  0.020  1.080
 HV0  C14  H12  single    0.970  0.020  1.090
 HV0  C14  H13  single    0.970  0.020  1.090
 HV0  C16  H14  single    0.930  0.020  1.080
 HV0  C23  H15  single    0.970  0.020  1.090
 HV0  C23  H16  single    0.970  0.020  1.090
 HV0  C24  H17  single    0.970  0.020  1.090
 HV0  C25  H18  single    0.970  0.020  1.090
 HV0  C25  H19  single    0.970  0.020  1.090
 HV0  C26  H20  single    0.970  0.020  1.090
 HV0  C26  H21  single    0.970  0.020  1.090
 HV0  C28  H22  single    0.930  0.020  1.080
 HV0  C29  H23  single    0.930  0.020  1.080
 HV0  C31  H24  single    0.930  0.020  1.080
 HV0  C32  H25  single    0.930  0.020  1.080
 HV0  C39  H26  single    0.970  0.020  1.090
 HV0  C39  H27  single    0.970  0.020  1.090
 HV0  C39  H28  single    0.970  0.020  1.090
 HV0  N13  H29  single    0.860  0.020  1.020

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
 HV0  C09  C10  C02  104.54  3.000
 HV0  C02  C10  C11  131.73  3.000
 HV0  C09  C10  C11  123.70  3.000
 HV0  O12  C11  N13  121.29  3.000
 HV0  N13  C11  C10  117.35  3.000
 HV0  O12  C11  C10  121.36  3.000
 HV0  C16  C15  C14  120.92  3.000
 HV0  C14  C15  C20  121.95  3.000
 HV0  C16  C15  C20  117.10  3.000
 HV0  H1   C17  C16  118.21  3.000
 HV0  H1   C17  C18  120.77  3.000
 HV0  C16  C17  C18  121.01  3.000
 HV0  N21  C18  C19  121.34  3.000
 HV0  C19  C18  C17  116.71  3.000
 HV0  N21  C18  C17  121.94  3.000
 HV0  H2   C19  C20  118.28  3.000
 HV0  H2   C19  C18  120.44  3.000
 HV0  C20  C19  C18  121.27  3.000
 HV0  H3   C20  C19  118.32  3.000
 HV0  H3   C20  C15  119.88  3.000
 HV0  C19  C20  C15  121.80  3.000
 HV0  C26  N21  C22  117.38  3.000
 HV0  C26  N21  C18  120.53  3.000
 HV0  C22  N21  C18  120.49  3.000
 HV0  H5   C22  H4   106.23  3.000
 HV0  H5   C22  C23  110.74  3.000
 HV0  H4   C22  C23  107.76  3.000
 HV0  H5   C22  N21  111.81  3.000
 HV0  H4   C22  N21  109.12  3.000
 HV0  C23  C22  N21  110.97  3.000
 HV0  H8   C01  H7   107.81  3.000
 HV0  H8   C01  H6   108.10  3.000
 HV0  H7   C01  H6   107.27  3.000
 HV0  H8   C01  C02  111.62  3.000
 HV0  H7   C01  C02  111.74  3.000
 HV0  H6   C01  C02  110.13  3.000
 HV0  N03  C02  C01  118.73  3.000
 HV0  N03  C02  C10  111.86  3.000
 HV0  C01  C02  C10  129.39  3.000
 HV0  H9   C05  N04  116.48  3.000
 HV0  H9   C05  C06  124.11  3.000
 HV0  N04  C05  C06  119.41  3.000
 HV0  H10  C06  C07  120.35  3.000
 HV0  H10  C06  C05  119.82  3.000
 HV0  C07  C06  C05  119.83  3.000
 HV0  O38  C07  C08  124.92  3.000
 HV0  O38  C07  C06  114.91  3.000
 HV0  C08  C07  C06  120.17  3.000
 HV0  H11  C08  C09  118.31  3.000
 HV0  H11  C08  C07  122.93  3.000
 HV0  C09  C08  C07  118.76  3.000
 HV0  N04  C09  C08  118.72  3.000
 HV0  N04  C09  C10  105.18  3.000
 HV0  C08  C09  C10  136.10  3.000
 HV0  H13  C14  H12  106.33  3.000
 HV0  H13  C14  N13  106.31  3.000
 HV0  H12  C14  N13  110.30  3.000
 HV0  H13  C14  C15  110.03  3.000
 HV0  H12  C14  C15  109.61  3.000
 HV0  N13  C14  C15  113.95  3.000
 HV0  H14  C16  C17  118.40  3.000
 HV0  H14  C16  C15  119.51  3.000
 HV0  C17  C16  C15  122.08  3.000
 HV0  H16  C23  H15  106.08  3.000
 HV0  H16  C23  C24  111.16  3.000
 HV0  H15  C23  C24  108.94  3.000
 HV0  H16  C23  C22  108.58  3.000
 HV0  H15  C23  C22  107.95  3.000
 HV0  C24  C23  C22  113.80  3.000
 HV0  H17  C24  C27  107.11  3.000
 HV0  H17  C24  C25  107.48  3.000
 HV0  C27  C24  C25  109.84  3.000
 HV0  H17  C24  C23  107.71  3.000
 HV0  C25  C24  C23  109.65  3.000
 HV0  C27  C24  C23  114.76  3.000
 HV0  H19  C25  H18  106.53  3.000
 HV0  H19  C25  C26  109.34  3.000
 HV0  H18  C25  C26  108.74  3.000
 HV0  H19  C25  C24  110.05  3.000
 HV0  H18  C25  C24  110.24  3.000
 HV0  C26  C25  C24  111.80  3.000
 HV0  H21  C26  H20  106.65  3.000
 HV0  H21  C26  C25  110.03  3.000
 HV0  H20  C26  C25  108.18  3.000
 HV0  H21  C26  N21  111.76  3.000
 HV0  H20  C26  N21  109.43  3.000
 HV0  C25  C26  N21  110.64  3.000
 HV0  C32  C27  C28  118.07  3.000
 HV0  C28  C27  C24  120.18  3.000
 HV0  C32  C27  C24  121.70  3.000
 HV0  H22  C28  C29  119.00  3.000
 HV0  H22  C28  C27  119.56  3.000
 HV0  C29  C28  C27  121.44  3.000
 HV0  H23  C29  C30  120.62  3.000
 HV0  H23  C29  C28  120.44  3.000
 HV0  C30  C29  C28  118.94  3.000
 HV0  O33  C30  C31  119.66  3.000
 HV0  O33  C30  C29  119.07  3.000
 HV0  C31  C30  C29  121.21  3.000
 HV0  H24  C31  C32  120.33  3.000
 HV0  H24  C31  C30  120.71  3.000
 HV0  C32  C31  C30  118.95  3.000
 HV0  H25  C32  C31  118.41  3.000
 HV0  H25  C32  C27  120.21  3.000
 HV0  C31  C32  C27  121.38  3.000
 HV0  O33  C34  F37  107.81  3.000
 HV0  O33  C34  F36  112.81  3.000
 HV0  F37  C34  F36  108.15  3.000
 HV0  O33  C34  F35  112.87  3.000
 HV0  F37  C34  F35  108.42  3.000
 HV0  F36  C34  F35  106.62  3.000
 HV0  H28  C39  H27  109.03  3.000
 HV0  H28  C39  H26  108.96  3.000
 HV0  H27  C39  H26  108.96  3.000
 HV0  H28  C39  O38  111.67  3.000
 HV0  H27  C39  O38  111.71  3.000
 HV0  H26  C39  O38  106.41  3.000
 HV0  N04  N03  C02  105.28  3.000
 HV0  N03  N04  C09  113.13  3.000
 HV0  N03  N04  C05  123.76  3.000
 HV0  C09  N04  C05  123.11  3.000
 HV0  H29  N13  C14  117.60  3.000
 HV0  H29  N13  C11  120.15  3.000
 HV0  C14  N13  C11  122.20  3.000
 HV0  C34  O33  C30  117.56  3.000
 HV0  C39  O38  C07  118.57  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
 HV0  CONST_01  C07  C08  C09  C10   180.00   0.0  0
 HV0  CONST_02  N03  N04  C09  C10     0.00   0.0  0
 HV0  CONST_03  C05  N04  C09  C10   180.00   0.0  0
 HV0  CONST_04  N04  N03  C02  C10     0.00   0.0  0
 HV0  CONST_05  C18  C17  C16  C15     0.00   0.0  0
 HV0  CONST_06  C18  C19  C20  C15     0.00   0.0  0
 HV0  CONST_07  C20  C19  C18  C17     0.00   0.0  0
 HV0  CONST_08  C20  C15  C16  C17     0.00   0.0  0
 HV0  CONST_09  C16  C17  C18  C19     0.00   0.0  0
 HV0  CONST_10  C16  C15  C20  C19     0.00   0.0  0
 HV0  CONST_11  C08  C09  C10  C02   180.00   0.0  0
 HV0  CONST_12  N04  C09  C10  C02     0.00   0.0  0
 HV0  CONST_13  C09  N04  N03  C02     0.00   0.0  0
 HV0  CONST_14  C05  N04  N03  C02   180.00   0.0  0
 HV0  CONST_15  C08  C09  N04  C05     0.00   0.0  0
 HV0  CONST_16  C08  C07  C06  C05     0.00   0.0  0
 HV0  CONST_17  C09  C08  C07  C06     0.00   0.0  0
 HV0  CONST_18  C09  N04  C05  C06     0.00   0.0  0
 HV0  CONST_19  N03  N04  C05  C06   180.00   0.0  0
 HV0  CONST_20  N04  C09  C08  C07     0.00   0.0  0
 HV0  CONST_21  N04  C05  C06  C07     0.00   0.0  0
 HV0  CONST_22  N03  N04  C09  C08   180.00   0.0  0
 HV0  CONST_23  N03  C02  C10  C09     0.00   0.0  0
 HV0  CONST_24  C30  C31  C32  C27     0.00   0.0  0
 HV0  CONST_25  C30  C29  C28  C27     0.00   0.0  0
 HV0  CONST_26  C31  C32  C27  C28     0.00   0.0  0
 HV0  CONST_27  C31  C30  C29  C28     0.00   0.0  0
 HV0  CONST_28  C32  C31  C30  C29     0.00   0.0  0
 HV0  CONST_29  C32  C27  C28  C29     0.00   0.0  0
 HV0  CONST_30  N21  C18  C19  C20   180.00   0.0  0
 HV0  CONST_31  C16  C17  C18  N21   180.00   0.0  0
 HV0  CONST_32  C31  C32  C27  C24   180.00   0.0  0
 HV0  CONST_33  C29  C28  C27  C24   180.00   0.0  0
 HV0  CONST_34  C08  C09  C10  C11     0.00   0.0  0
 HV0  CONST_35  N04  C09  C10  C11   180.00   0.0  0
 HV0  CONST_36  N03  C02  C10  C11   180.00   0.0  0
 HV0  CONST_37  C14  C15  C16  C17   180.00   0.0  0
 HV0  CONST_38  C14  C15  C20  C19   180.00   0.0  0
 HV0  CONST_39  C09  C10  C02  C01   180.00   0.0  0
 HV0  CONST_40  N04  N03  C02  C01   180.00   0.0  0
 HV0  CONST_41  O38  C07  C06  C05   180.00   0.0  0
 HV0  CONST_42  O38  C07  C08  C09   180.00   0.0  0
 HV0  CONST_43  O33  C30  C29  C28   180.00   0.0  0
 HV0  CONST_44  O33  C30  C31  C32   180.00   0.0  0
 HV0  CONST_45  H11  C08  C09  C10     0.00   0.0  0
 HV0  CONST_46  H1   C17  C16  C15   180.00   0.0  0
 HV0  CONST_47  H2   C19  C20  C15   180.00   0.0  0
 HV0  CONST_48  H2   C19  C18  C17   180.00   0.0  0
 HV0  CONST_49  H14  C16  C17  C18   180.00   0.0  0
 HV0  CONST_50  H3   C20  C19  C18   180.00   0.0  0
 HV0  CONST_51  H1   C17  C18  C19   180.00   0.0  0
 HV0  CONST_52  H14  C16  C15  C20   180.00   0.0  0
 HV0  CONST_53  H1   C17  C18  N21     0.00   0.0  0
 HV0  CONST_54  H2   C19  C18  N21     0.00   0.0  0
 HV0  CONST_55  H11  C08  C07  C06   180.00   0.0  0
 HV0  CONST_56  H9   C05  C06  C07   180.00   0.0  0
 HV0  CONST_57  H10  C06  C07  C08   180.00   0.0  0
 HV0  CONST_58  H9   C05  N04  C09   180.00   0.0  0
 HV0  CONST_59  H3   C20  C15  C16   180.00   0.0  0
 HV0  CONST_60  H25  C32  C27  C24     0.00   0.0  0
 HV0  CONST_61  H22  C28  C27  C24     0.00   0.0  0
 HV0  CONST_62  H24  C31  C32  C27   180.00   0.0  0
 HV0  CONST_63  H23  C29  C28  C27   180.00   0.0  0
 HV0  CONST_64  H25  C32  C27  C28   180.00   0.0  0
 HV0  CONST_65  H24  C31  C30  C29   180.00   0.0  0
 HV0  CONST_66  H25  C32  C31  C30   180.00   0.0  0
 HV0  CONST_67  H22  C28  C29  C30   180.00   0.0  0
 HV0  CONST_68  H23  C29  C30  C31   180.00   0.0  0
 HV0  CONST_69  H22  C28  C27  C32   180.00   0.0  0
 HV0  CONST_70  H9   C05  N04  N03     0.00   0.0  0
 HV0  CONST_71  H11  C08  C09  N04   180.00   0.0  0
 HV0  CONST_72  H10  C06  C05  N04   180.00   0.0  0
 HV0  CONST_73  C14  N13  C11  C10   180.00   0.0  0
 HV0  CONST_74  H29  N13  C11  C10     0.00   0.0  0
 HV0  CONST_75  O12  C11  N13  C14     0.00   0.0  0
 HV0  CONST_76  H29  N13  C11  O12   180.00   0.0  0
 HV0  Var_01    C22  N21  C18  C17     6.28  30.0  2
 HV0  Var_02    C26  N21  C18  C17  -158.90  30.0  2
 HV0  Var_03    C23  C22  N21  C18   160.34  30.0  1
 HV0  Var_04    C25  C26  N21  C18   142.19  30.0  1
 HV0  Var_05    C22  N21  C18  C19  -173.21  30.0  2
 HV0  Var_06    C26  N21  C18  C19    21.61  30.0  2
 HV0  Var_07    C24  C23  C22  N21    57.29  30.0  1
 HV0  Var_08    C24  C25  C26  N21    62.45  30.0  1
 HV0  Var_09    C25  C26  N21  C22   -23.43  30.0  1
 HV0  Var_10    C26  N21  C22  C23   -34.04  30.0  1
 HV0  Var_11    H4   C22  N21  C18    41.73  30.0  1
 HV0  Var_12    H5   C22  N21  C18   -75.49  30.0  1
 HV0  Var_13    H20  C26  N21  C18    23.09  30.0  1
 HV0  Var_14    H21  C26  N21  C18   -94.82  30.0  1
 HV0  Var_15    H15  C23  C22  N21   -63.75  30.0  1
 HV0  Var_16    H16  C23  C22  N21  -178.33  30.0  1
 HV0  Var_17    H18  C25  C26  N21   -59.49  30.0  1
 HV0  Var_18    H19  C25  C26  N21  -175.43  30.0  1
 HV0  Var_19    H20  C26  N21  C22  -142.53  30.0  1
 HV0  Var_20    H21  C26  N21  C22    99.56  30.0  1
 HV0  Var_21    H4   C22  C23  C24   176.71  30.0  1
 HV0  Var_22    H5   C22  C23  C24   -67.49  30.0  1
 HV0  Var_23    H20  C26  C25  C24  -177.68  30.0  1
 HV0  Var_24    H21  C26  C25  C24   -61.54  30.0  1
 HV0  Var_25    H4   C22  N21  C26  -152.64  30.0  1
 HV0  Var_26    H5   C22  N21  C26    90.14  30.0  1
 HV0  Var_27    N13  C14  C15  C20    39.84  30.0  2
 HV0  Var_28    O12  C11  C10  C02  -163.78  30.0  2
 HV0  Var_29    N13  C11  C10  C02    16.48  30.0  2
 HV0  Var_30    C39  O38  C07  C06  -179.45  30.0  3
 HV0  Var_31    C39  O38  C07  C08     0.65  30.0  3
 HV0  Var_32    O12  C11  C10  C09    13.72  30.0  2
 HV0  Var_33    N13  C11  C10  C09  -166.02  30.0  2
 HV0  Var_34    N13  C14  C15  C16  -142.44  30.0  2
 HV0  Var_35    C34  O33  C30  C29    93.84  30.0  2
 HV0  Var_36    C34  O33  C30  C31   -88.90  30.0  2
 HV0  Var_37    H6   C01  C02  C10   168.85  30.0  2
 HV0  Var_38    H7   C01  C02  C10   -72.04  30.0  2
 HV0  Var_39    H8   C01  C02  C10    48.77  30.0  2
 HV0  Var_40    H12  C14  C15  C20   163.97  30.0  2
 HV0  Var_41    H13  C14  C15  C20   -79.44  30.0  2
 HV0  Var_42    H12  C14  C15  C16   -18.30  30.0  2
 HV0  Var_43    H13  C14  C15  C16    98.28  30.0  2
 HV0  Var_44    H6   C01  C02  N03    -9.81  30.0  2
 HV0  Var_45    H7   C01  C02  N03   109.31  30.0  2
 HV0  Var_46    H8   C01  C02  N03  -129.88  30.0  2
 HV0  Var_47    H11  C08  C07  O38     0.34  30.0  1
 HV0  Var_48    H10  C06  C07  O38    -0.12  30.0  1
 HV0  Var_49    C15  C14  N13  C11    72.79  30.0  1
 HV0  Var_50    F36  C34  O33  C30    66.25  30.0  3
 HV0  Var_51    F37  C34  O33  C30  -174.41  30.0  3
 HV0  Var_52    F35  C34  O33  C30   -54.69  30.0  3
 HV0  Var_53    H29  N13  C14  C15  -109.81  30.0  3
 HV0  Var_54    H26  C39  O38  C07   179.59  30.0  3
 HV0  Var_55    H27  C39  O38  C07   -61.60  30.0  3
 HV0  Var_56    H28  C39  O38  C07    60.80  30.0  3
 HV0  Var_57    H12  C14  N13  C11   -50.97  30.0  1
 HV0  Var_58    H13  C14  N13  C11  -165.84  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
 HV0  chir_01  C24  C23  C27  C25  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
 HV0  plan-1  C15  0.020
 HV0  plan-1  C17  0.020
 HV0  plan-1  C18  0.020
 HV0  plan-1  C19  0.020
 HV0  plan-1  C20  0.020
 HV0  plan-1  N21  0.020
 HV0  plan-1  C14  0.020
 HV0  plan-1  C16  0.020
 HV0  plan-1  H1   0.020
 HV0  plan-1  H2   0.020
 HV0  plan-1  H3   0.020
 HV0  plan-1  H14  0.020
 HV0  plan-2  C10  0.020
 HV0  plan-2  C11  0.020
 HV0  plan-2  C01  0.020
 HV0  plan-2  C02  0.020
 HV0  plan-2  C05  0.020
 HV0  plan-2  C08  0.020
 HV0  plan-2  C09  0.020
 HV0  plan-2  N03  0.020
 HV0  plan-2  N04  0.020
 HV0  plan-3  C24  0.020
 HV0  plan-3  C27  0.020
 HV0  plan-3  C28  0.020
 HV0  plan-3  C29  0.020
 HV0  plan-3  C30  0.020
 HV0  plan-3  C31  0.020
 HV0  plan-3  C32  0.020
 HV0  plan-3  O33  0.020
 HV0  plan-3  H22  0.020
 HV0  plan-3  H23  0.020
 HV0  plan-3  H24  0.020
 HV0  plan-3  H25  0.020
 HV0  plan-4  C10  0.020
 HV0  plan-4  C11  0.020
 HV0  plan-4  C14  0.020
 HV0  plan-4  N13  0.020
 HV0  plan-4  O12  0.020
 HV0  plan-4  H29  0.020

