# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 23:43:12 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: 8-[(3-methylpyridin-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccnc1CN2CCC3(CC2)N(C(=O)N(c4ccc(cc4)c5ccccc5)C3=O)c6ncccn6
#
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
 J2H  J2H  8-[(3-methylpyridin-2-yl)methyl]-3-(4-phenylphenyl)-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione  ligand  66  38  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_J2H
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
 J2H  C10   C  CR16  0  -0.239   9.1176  -0.3513  -1.0493
 J2H  C11   C  CR16  0  -0.264   9.6235  -1.4474  -0.3631
 J2H  C12   C  CR16  0  -0.240   8.7685  -2.2316   0.4003
 J2H  C13   C  CR16  0  -0.308   7.4188  -1.9217   0.4771
 J2H  C14   C  CR16  0  -0.316   4.7768  -0.0136  -1.2478
 J2H  C36   C  CH2   0  -0.298  -3.1326   0.3262   1.5818
 J2H  C37   C  CH2   0  -0.432  -1.6557  -0.0370   1.5935
 J2H  C24   C  CR5   0  -0.044  -0.9641   0.1933   0.2426
 J2H  C25   C  CH2   0  -0.410  -1.8322  -0.3550  -0.8989
 J2H  C16   C  CR5   0   0.733   0.8347   1.6919  -0.0018
 J2H  C15   C  CR16  0  -0.251   3.4261   0.2846  -1.1836
 J2H  C02   C  CR5   0   0.578   0.3761  -0.5345   0.2334
 J2H  C04   C  CR6   0   0.308   2.7426   0.1141   0.0111
 J2H  C05   C  CR16  0  -0.250   3.4039  -0.3565   1.1356
 J2H  C06   C  CR16  0  -0.316   4.7526  -0.6615   1.0601
 J2H  C07   C  CR6   0   0.097   5.4614  -0.4950  -0.1305
 J2H  C08   C  CR6   0   0.089   6.8987  -0.8225  -0.2087
 J2H  C09   C  CR16  0  -0.308   7.7677  -0.0418  -0.9729
 J2H  C18   C  CR6   0   0.527  -1.2947   2.7384   0.2412
 J2H  C20   C  CR16  0  -0.016  -2.8099   4.1972  -0.5588
 J2H  C21   C  CR16  0  -0.328  -2.7476   4.9203   0.6188
 J2H  C22   C  CR16  0  -0.016  -1.8780   4.4470   1.5866
 J2H  C26   C  CH2   0  -0.301  -3.3092  -0.0136  -0.7746
 J2H  C29   C  CR6   0   0.198  -5.9710  -1.3018  -0.1949
 J2H  C31   C  CR16  0  -0.091  -7.2858  -1.7697  -2.0115
 J2H  C32   C  CR16  0  -0.320  -7.2780  -3.1259  -1.7412
 J2H  C33   C  CR16  0  -0.193  -6.5767  -3.5642  -0.6274
 J2H  C34   C  CR6   0   0.031  -5.9031  -2.6534   0.1757
 J2H  C35   C  CH3   0  -0.739  -5.1533  -3.1040   1.3921
 J2H  N03   N  NR5   0  -0.680   1.3584   0.4032   0.0807
 J2H  N17   N  NR5   0  -0.615  -0.5170   1.5768   0.0484
 J2H  N19   N  N     0  -0.378  -2.0738   3.1088  -0.7560
 J2H  N23   N  N     0  -0.379  -1.1533   3.3501   1.4037
 J2H  N27   N  NT    0  -0.407  -3.8195  -0.3901   0.5289
 J2H  N30   N  N     0  -0.414  -6.6481  -0.8807  -1.2576
 J2H  O38   O  O     0  -0.457   1.4851   2.7019  -0.1097
 J2H  H101  H  HCR6  0   0.259   9.7763   0.2692  -1.6428
 J2H  H111  H  HCR6  0   0.259  10.6765  -1.6897  -0.4234
 J2H  H121  H  HCR6  0   0.259   9.1513  -3.0930   0.9318
 J2H  H131  H  HCR6  0   0.257   6.7616  -2.5553   1.0598
 J2H  H141  H  HCR6  0   0.264   5.2954   0.1056  -2.1904
 J2H  H361  H  HCH2  0   0.257  -3.5563   0.0326   2.5448
 J2H  H362  H  HCH2  0   0.202  -3.2761   1.4166   1.5047
 J2H  H371  H  HCH2  0   0.263  -1.1357   0.5093   2.3824
 J2H  H372  H  HCH2  0   0.263  -1.5774  -1.1011   1.8278
 J2H  H252  H  HCH2  0   0.260  -1.4448  -0.0049  -1.8570
 J2H  H251  H  HCH2  0   0.253  -1.7368  -1.4427  -0.8850
 J2H  H151  H  HCR6  0   0.274   2.9049   0.6336  -2.0652
 J2H  H051  H  HCR6  0   0.273   2.8727  -0.4720   2.0714
 J2H  H061  H  HCR6  0   0.264   5.2605  -1.0116   1.9492
 J2H  H091  H  HCR6  0   0.257   7.3925   0.8283  -1.4975
 J2H  H201  H  HCR6  0   0.292  -3.4598   4.5004  -1.3706
 J2H  H211  H  HCR6  0   0.295  -3.3424   5.8080   0.7732
 J2H  H221  H  HCR6  0   0.292  -1.7641   4.9562   2.5360
 J2H  H261  H  HCH2  0   0.213  -3.4832   1.0507  -0.9875
 J2H  H262  H  HCH2  0   0.255  -3.8410  -0.5735  -1.5459
 J2H  H282  H  HCH2  0   0.223  -5.6094   0.7411   0.2909
 J2H  H281  H  HCH2  0   0.251  -5.5457  -0.3582   1.6675
 J2H  H311  H  HCR6  0   0.257  -7.8251  -1.3802  -2.8680
 J2H  H321  H  HCR6  0   0.266  -7.8090  -3.8185  -2.3798
 J2H  H331  H  HCR6  0   0.262  -6.5567  -4.6183  -0.3770
 J2H  H352  H  HCH3  0   0.258  -4.0923  -2.8735   1.3052
 J2H  H353  H  HCH3  0   0.242  -5.5116  -2.5983   2.2913
 J2H  H351  H  HCH3  0   0.246  -5.2674  -4.1761   1.5457
 J2H  O01   O  O     0  -0.412   0.5446  -1.7222   0.3377
 J2H  C28   C  CH2   0  -0.353  -5.2600  -0.2509   0.6166

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
 J2H  C33  C32   aromatic  1.387  0.020  1.387
 J2H  C33  C34   aromatic  1.389  0.020  1.389
 J2H  C32  C31   aromatic  1.383  0.020  1.383
 J2H  C35  C34   single    1.498  0.020  1.498
 J2H  C34  C29   aromatic  1.403  0.020  1.403
 J2H  C31  N30   aromatic  1.329  0.020  1.329
 J2H  C29  N30   aromatic  1.329  0.020  1.329
 J2H  C29  C28   single    1.506  0.020  1.506
 J2H  C22  C21   aromatic  1.385  0.020  1.385
 J2H  C22  N23   aromatic  1.327  0.020  1.327
 J2H  C21  C20   aromatic  1.383  0.020  1.383
 J2H  N23  C18   aromatic  1.321  0.020  1.321
 J2H  C28  N27   single    1.450  0.020  1.450
 J2H  C20  N19   aromatic  1.329  0.020  1.329
 J2H  C37  C36   single    1.521  0.020  1.521
 J2H  C37  C24   single    1.535  0.020  1.535
 J2H  C36  N27   single    1.447  0.020  1.447
 J2H  C18  N19   aromatic  1.319  0.020  1.319
 J2H  C18  N17   single    1.411  0.020  1.411
 J2H  N27  C26   single    1.450  0.020  1.450
 J2H  N17  C24   single    1.467  0.020  1.467
 J2H  N17  C16   single    1.357  0.020  1.357
 J2H  C24  C25   single    1.535  0.020  1.535
 J2H  C24  C02   single    1.525  0.020  1.525
 J2H  C26  C25   single    1.521  0.020  1.521
 J2H  C16  O38   double    1.206  0.020  1.206
 J2H  C16  N03   single    1.393  0.020  1.393
 J2H  C02  N03   single    1.367  0.020  1.367
 J2H  C02  O01   double    1.204  0.020  1.204
 J2H  N03  C04   single    1.416  0.020  1.416
 J2H  C15  C04   aromatic  1.387  0.020  1.387
 J2H  C15  C14   aromatic  1.385  0.020  1.385
 J2H  C04  C05   aromatic  1.387  0.020  1.387
 J2H  C14  C07   aromatic  1.396  0.020  1.396
 J2H  C05  C06   aromatic  1.385  0.020  1.385
 J2H  C07  C06   aromatic  1.396  0.020  1.396
 J2H  C07  C08   single    1.476  0.020  1.476
 J2H  C09  C08   aromatic  1.396  0.020  1.396
 J2H  C09  C10   aromatic  1.387  0.020  1.387
 J2H  C08  C13   aromatic  1.396  0.020  1.396
 J2H  C10  C11   aromatic  1.389  0.020  1.389
 J2H  C13  C12   aromatic  1.387  0.020  1.387
 J2H  C11  C12   aromatic  1.389  0.020  1.389
 J2H  C10  H101  single    0.930  0.020  1.080
 J2H  C11  H111  single    0.930  0.020  1.080
 J2H  C12  H121  single    0.930  0.020  1.080
 J2H  C13  H131  single    0.930  0.020  1.080
 J2H  C14  H141  single    0.930  0.020  1.080
 J2H  C36  H361  single    0.970  0.020  1.090
 J2H  C36  H362  single    0.970  0.020  1.090
 J2H  C37  H371  single    0.970  0.020  1.090
 J2H  C37  H372  single    0.970  0.020  1.090
 J2H  C25  H252  single    0.970  0.020  1.090
 J2H  C25  H251  single    0.970  0.020  1.090
 J2H  C15  H151  single    0.930  0.020  1.080
 J2H  C05  H051  single    0.930  0.020  1.080
 J2H  C06  H061  single    0.930  0.020  1.080
 J2H  C09  H091  single    0.930  0.020  1.080
 J2H  C20  H201  single    0.930  0.020  1.080
 J2H  C21  H211  single    0.930  0.020  1.080
 J2H  C22  H221  single    0.930  0.020  1.080
 J2H  C26  H261  single    0.970  0.020  1.090
 J2H  C26  H262  single    0.970  0.020  1.090
 J2H  C28  H282  single    0.970  0.020  1.090
 J2H  C28  H281  single    0.970  0.020  1.090
 J2H  C31  H311  single    0.930  0.020  1.080
 J2H  C32  H321  single    0.930  0.020  1.080
 J2H  C33  H331  single    0.930  0.020  1.080
 J2H  C35  H352  single    0.970  0.020  1.090
 J2H  C35  H353  single    0.970  0.020  1.090
 J2H  C35  H351  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
 J2H  H101  C10  C09   119.65  3.000
 J2H  H101  C10  C11   120.12  3.000
 J2H  C09   C10  C11   120.23  3.000
 J2H  H111  C11  C12   120.22  3.000
 J2H  H111  C11  C10   120.24  3.000
 J2H  C12   C11  C10   119.54  3.000
 J2H  H121  C12  C13   119.67  3.000
 J2H  H121  C12  C11   120.10  3.000
 J2H  C13   C12  C11   120.23  3.000
 J2H  H131  C13  C08   119.93  3.000
 J2H  H131  C13  C12   119.31  3.000
 J2H  C08   C13  C12   120.74  3.000
 J2H  H141  C14  C07   120.00  3.000
 J2H  H141  C14  C15   118.94  3.000
 J2H  C07   C14  C15   121.03  3.000
 J2H  H362  C36  H361  106.08  3.000
 J2H  H362  C36  N27   112.15  3.000
 J2H  H361  C36  N27   108.93  3.000
 J2H  H362  C36  C37   111.29  3.000
 J2H  H361  C36  C37   107.80  3.000
 J2H  N27   C36  C37   110.39  3.000
 J2H  H372  C37  H371  107.36  3.000
 J2H  H372  C37  C24   107.61  3.000
 J2H  H371  C37  C24   110.26  3.000
 J2H  H372  C37  C36   107.69  3.000
 J2H  H371  C37  C36   110.41  3.000
 J2H  C24   C37  C36   113.26  3.000
 J2H  N17   C24  C02   100.45  3.000
 J2H  C02   C24  C25   108.78  3.000
 J2H  N17   C24  C25   114.25  3.000
 J2H  C02   C24  C37   109.25  3.000
 J2H  C25   C24  C37   110.24  3.000
 J2H  N17   C24  C37   113.29  3.000
 J2H  H251  C25  H252  107.44  3.000
 J2H  H251  C25  C26   107.90  3.000
 J2H  H252  C25  C26   110.15  3.000
 J2H  H251  C25  C24   107.27  3.000
 J2H  H252  C25  C24   109.72  3.000
 J2H  C26   C25  C24   114.09  3.000
 J2H  O38   C16  N17   127.68  3.000
 J2H  O38   C16  N03   125.24  3.000
 J2H  N17   C16  N03   107.07  3.000
 J2H  H151  C15  C04   120.27  3.000
 J2H  H151  C15  C14   120.11  3.000
 J2H  C04   C15  C14   119.61  3.000
 J2H  O01   C02  N03   125.87  3.000
 J2H  O01   C02  C24   126.38  3.000
 J2H  N03   C02  C24   107.75  3.000
 J2H  N03   C04  C05   119.71  3.000
 J2H  C05   C04  C15   120.35  3.000
 J2H  N03   C04  C15   119.94  3.000
 J2H  H051  C05  C06   120.11  3.000
 J2H  H051  C05  C04   120.22  3.000
 J2H  C06   C05  C04   119.66  3.000
 J2H  H061  C06  C07   120.07  3.000
 J2H  H061  C06  C05   118.92  3.000
 J2H  C07   C06  C05   120.99  3.000
 J2H  C08   C07  C06   120.88  3.000
 J2H  C08   C07  C14   120.77  3.000
 J2H  C06   C07  C14   118.35  3.000
 J2H  C09   C08  C07   120.73  3.000
 J2H  C09   C08  C13   118.51  3.000
 J2H  C07   C08  C13   120.75  3.000
 J2H  H091  C09  C08   119.92  3.000
 J2H  H091  C09  C10   119.32  3.000
 J2H  C08   C09  C10   120.75  3.000
 J2H  N23   C18  N19   126.77  3.000
 J2H  N19   C18  N17   116.97  3.000
 J2H  N23   C18  N17   116.25  3.000
 J2H  H201  C20  N19   116.78  3.000
 J2H  H201  C20  C21   121.24  3.000
 J2H  N19   C20  C21   121.98  3.000
 J2H  H211  C21  C22   121.81  3.000
 J2H  H211  C21  C20   121.78  3.000
 J2H  C22   C21  C20   116.40  3.000
 J2H  H221  C22  N23   116.86  3.000
 J2H  H221  C22  C21   121.20  3.000
 J2H  N23   C22  C21   121.95  3.000
 J2H  H262  C26  H261  106.42  3.000
 J2H  H262  C26  N27   109.32  3.000
 J2H  H261  C26  N27   111.71  3.000
 J2H  H262  C26  C25   107.47  3.000
 J2H  H261  C26  C25   110.80  3.000
 J2H  N27   C26  C25   110.92  3.000
 J2H  N30   C29  C34   122.77  3.000
 J2H  N30   C29  C28   116.77  3.000
 J2H  C34   C29  C28   120.46  3.000
 J2H  H311  C31  N30   116.52  3.000
 J2H  H311  C31  C32   120.63  3.000
 J2H  N30   C31  C32   122.85  3.000
 J2H  H321  C32  C33   121.34  3.000
 J2H  H321  C32  C31   120.65  3.000
 J2H  C33   C32  C31   118.01  3.000
 J2H  H331  C33  C34   119.70  3.000
 J2H  H331  C33  C32   120.14  3.000
 J2H  C34   C33  C32   120.16  3.000
 J2H  C35   C34  C33   121.00  3.000
 J2H  C35   C34  C29   121.89  3.000
 J2H  C33   C34  C29   117.10  3.000
 J2H  H351  C35  H353  107.78  3.000
 J2H  H351  C35  H352  108.77  3.000
 J2H  H353  C35  H352  106.69  3.000
 J2H  H351  C35  C34   110.99  3.000
 J2H  H353  C35  C34   111.40  3.000
 J2H  H352  C35  C34   111.04  3.000
 J2H  C04   N03  C02   124.62  3.000
 J2H  C04   N03  C16   123.60  3.000
 J2H  C02   N03  C16   111.78  3.000
 J2H  C18   N17  C16   118.95  3.000
 J2H  C16   N17  C24   112.85  3.000
 J2H  C18   N17  C24   126.18  3.000
 J2H  C20   N19  C18   116.44  3.000
 J2H  C22   N23  C18   116.45  3.000
 J2H  C28   N27  C26   112.28  3.000
 J2H  C26   N27  C36   111.02  3.000
 J2H  C28   N27  C36   112.34  3.000
 J2H  C31   N30  C29   119.11  3.000
 J2H  H281  C28  H282  106.83  3.000
 J2H  H281  C28  N27   107.94  3.000
 J2H  H282  C28  N27   112.58  3.000
 J2H  H281  C28  C29   109.02  3.000
 J2H  H282  C28  C29   108.63  3.000
 J2H  N27   C28  C29   111.68  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
 J2H  CONST_01  C07   C08  C09  C10   180.00   0.0  0
 J2H  CONST_02  C13   C08  C09  C10     0.00   0.0  0
 J2H  CONST_03  C13   C12  C11  C10     0.00   0.0  0
 J2H  CONST_04  C08   C09  C10  C11     0.00   0.0  0
 J2H  CONST_05  C08   C13  C12  C11     0.00   0.0  0
 J2H  CONST_06  C07   C08  C13  C12   180.00   0.0  0
 J2H  CONST_07  C09   C08  C13  C12     0.00   0.0  0
 J2H  CONST_08  C09   C10  C11  C12     0.00   0.0  0
 J2H  CONST_11  C05   C04  C15  C14     0.00   0.0  0
 J2H  CONST_12  C05   C06  C07  C14     0.00   0.0  0
 J2H  CONST_14  C06   C05  C04  C15     0.00   0.0  0
 J2H  CONST_15  C06   C07  C14  C15     0.00   0.0  0
 J2H  CONST_16  C08   C07  C14  C15   180.00   0.0  0
 J2H  CONST_17  C07   C14  C15  C04     0.00   0.0  0
 J2H  CONST_18  C07   C06  C05  C04     0.00   0.0  0
 J2H  CONST_19  C08   C07  C06  C05   180.00   0.0  0
 J2H  CONST_21  C21   C22  N23  C18     0.00   0.0  0
 J2H  CONST_22  C21   C20  N19  C18     0.00   0.0  0
 J2H  CONST_23  N23   C22  C21  C20     0.00   0.0  0
 J2H  CONST_24  N23   C18  N19  C20     0.00   0.0  0
 J2H  CONST_25  N19   C20  C21  C22     0.00   0.0  0
 J2H  CONST_26  N19   C18  N23  C22     0.00   0.0  0
 J2H  CONST_27  C32   C33  C34  C29     0.00   0.0  0
 J2H  CONST_28  C32   C31  N30  C29     0.00   0.0  0
 J2H  CONST_29  C34   C33  C32  C31     0.00   0.0  0
 J2H  CONST_30  C34   C29  N30  C31     0.00   0.0  0
 J2H  CONST_31  N30   C31  C32  C33     0.00   0.0  0
 J2H  CONST_32  N30   C29  C34  C33     0.00   0.0  0
 J2H  CONST_33  N03   C04  C15  C14   180.00   0.0  0
 J2H  CONST_34  N03   C04  C05  C06   180.00   0.0  0
 J2H  CONST_35  N17   C18  N19  C20   180.00   0.0  0
 J2H  CONST_36  N17   C18  N23  C22   180.00   0.0  0
 J2H  CONST_37  N03   C16  N17  C24     0.00   0.0  0
 J2H  CONST_38  C16   N03  C02  C24     0.00   0.0  0
 J2H  CONST_39  C04   N03  C02  C24   180.00   0.0  0
 J2H  CONST_40  C02   C24  N17  C16     0.00   0.0  0
 J2H  CONST_41  C18   N17  C24  C02   180.00   0.0  0
 J2H  CONST_42  N17   C16  N03  C02     0.00   0.0  0
 J2H  CONST_43  N17   C16  N03  C04   180.00   0.0  0
 J2H  CONST_44  N03   C16  N17  C18   180.00   0.0  0
 J2H  CONST_45  N17   C24  C02  N03     0.00   0.0  0
 J2H  CONST_46  C33   C34  C29  C28   180.00   0.0  0
 J2H  CONST_47  C31   N30  C29  C28   180.00   0.0  0
 J2H  CONST_48  C35   C34  C33  C32   180.00   0.0  0
 J2H  CONST_49  N30   C29  C34  C35   180.00   0.0  0
 J2H  CONST_50  O38   C16  N17  C24   180.00   0.0  0
 J2H  CONST_51  O38   C16  N03  C02   180.00   0.0  0
 J2H  CONST_52  O38   C16  N03  C04     0.00   0.0  0
 J2H  CONST_53  O38   C16  N17  C18     0.00   0.0  0
 J2H  CONST_54  H121  C12  C11  C10   180.00   0.0  0
 J2H  CONST_55  H091  C09  C10  C11   180.00   0.0  0
 J2H  CONST_56  H131  C13  C12  C11   180.00   0.0  0
 J2H  CONST_57  H101  C10  C11  C12   180.00   0.0  0
 J2H  CONST_58  H111  C11  C12  C13   180.00   0.0  0
 J2H  CONST_59  H061  C06  C07  C14   180.00   0.0  0
 J2H  CONST_60  H051  C05  C04  C15   180.00   0.0  0
 J2H  CONST_61  H141  C14  C15  C04   180.00   0.0  0
 J2H  CONST_62  H151  C15  C04  C05   180.00   0.0  0
 J2H  CONST_63  H221  C22  N23  C18   180.00   0.0  0
 J2H  CONST_64  H201  C20  N19  C18   180.00   0.0  0
 J2H  CONST_65  H331  C33  C34  C29   180.00   0.0  0
 J2H  CONST_66  H311  C31  N30  C29   180.00   0.0  0
 J2H  CONST_67  H321  C32  C33  C34   180.00   0.0  0
 J2H  CONST_68  H211  C21  C20  N19   180.00   0.0  0
 J2H  Var_01    N17   C24  C37  C36    84.13  30.0  1
 J2H  Var_02    C25   C26  N27  C36    61.32  30.0  1
 J2H  Var_03    C26   N27  C36  C37   -62.96  30.0  1
 J2H  Var_04    C18   N17  C24  C37   -49.82  30.0  3
 J2H  Var_05    C26   C25  C24  C37    43.92  30.0  1
 J2H  Var_06    N03   C02  C24  C37  -118.18  30.0  3
 J2H  Var_07    N27   C36  C37  C24    55.33  30.0  1
 J2H  Var_08    N23   C18  N17  C24    97.28  30.0  2
 J2H  Var_09    N27   C26  C25  C24   -52.21  30.0  1
 J2H  Var_10    C15   C04  N03  C16   -69.25  30.0  2
 J2H  Var_11    C29   C28  N27  C36  -162.83  30.0  3
 J2H  Var_12    N27   C28  C29  C34    67.09  30.0  2
 J2H  Var_13    H352  C35  C34  C29   -62.36  30.0  2

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
 J2H  plan-1  C14   0.020
 J2H  plan-1  C15   0.020
 J2H  plan-1  C04   0.020
 J2H  plan-1  C05   0.020
 J2H  plan-1  C06   0.020
 J2H  plan-1  C07   0.020
 J2H  plan-1  C08   0.020
 J2H  plan-1  N03   0.020
 J2H  plan-1  H141  0.020
 J2H  plan-1  H151  0.020
 J2H  plan-1  H051  0.020
 J2H  plan-1  H061  0.020
 J2H  plan-2  C10   0.020
 J2H  plan-2  C11   0.020
 J2H  plan-2  C12   0.020
 J2H  plan-2  C13   0.020
 J2H  plan-2  C07   0.020
 J2H  plan-2  C08   0.020
 J2H  plan-2  C09   0.020
 J2H  plan-2  H101  0.020
 J2H  plan-2  H111  0.020
 J2H  plan-2  H121  0.020
 J2H  plan-2  H131  0.020
 J2H  plan-2  H091  0.020
 J2H  plan-3  C18   0.020
 J2H  plan-3  C20   0.020
 J2H  plan-3  C21   0.020
 J2H  plan-3  C22   0.020
 J2H  plan-3  N17   0.020
 J2H  plan-3  N19   0.020
 J2H  plan-3  N23   0.020
 J2H  plan-3  H201  0.020
 J2H  plan-3  H211  0.020
 J2H  plan-3  H221  0.020
 J2H  plan-4  C29   0.020
 J2H  plan-4  C31   0.020
 J2H  plan-4  C32   0.020
 J2H  plan-4  C33   0.020
 J2H  plan-4  C34   0.020
 J2H  plan-4  C35   0.020
 J2H  plan-4  N30   0.020
 J2H  plan-4  H311  0.020
 J2H  plan-4  H321  0.020
 J2H  plan-4  H331  0.020
 J2H  plan-4  C28   0.020
 J2H  plan-5  C24   0.020
 J2H  plan-5  C16   0.020
 J2H  plan-5  C02   0.020
 J2H  plan-5  C04   0.020
 J2H  plan-5  C18   0.020
 J2H  plan-5  N03   0.020
 J2H  plan-5  N17   0.020
 J2H  plan-5  O38   0.020
 J2H  plan-5  O01   0.020

