# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Aug  3 14:56:46 2022
#   Inital geometry file: a 178 line input string
#   Ligand name: 2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(3-methyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-~{N}-(3-fluorophenyl)ethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCn1cc(cn1)c2cc(Nc3[nH]nc(C)c3)nc(Nc4ccc(CC(=O)Nc5cccc(F)c5)cc4)n2
#
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
 VJH  VJH  "2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(3-methyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-~{N}-(3-fluorophenyl)ethanamide"
  ligand  72  41  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_VJH
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
 VJH  C11   C  CR6   0   0.335  27.8948  12.7931   9.3909
 VJH  C12   C  CR16  0  -0.314  28.2159  12.5601   8.0540
 VJH  C13   C  CR16  0  -0.304  28.5322  11.2838   7.6159
 VJH  C16   C  C     0   0.554  30.2765   8.4130   8.3567
 VJH  C18   C  CR6   0   0.397  31.6862   6.3568   8.3295
 VJH  C19   C  CR16  0  -0.327  32.9074   6.9058   8.7287
 VJH  C22   C  CR6   0   0.538  32.7323   4.2035   8.2230
 VJH  C26   C  CR16  0  -0.292  28.2046  10.4439   9.8211
 VJH  C29   C  CR6   0   0.276  25.8684  16.3653  11.7714
 VJH  C30   C  CR5   0  -0.175  25.8648  17.8111  11.9273
 VJH  C31   C  CR15  0   0.029  25.1760  18.5898  12.8394
 VJH  C34   C  CH2   0  -0.276  25.9153  21.2450  14.5760
 VJH  C36   C  CH3   0  -0.515  28.1000  21.2241  15.5336
 VJH  C37   C  CH3   0  -0.524  27.6795  22.5691  13.6084
 VJH  N35   N  NT    0  -0.399  27.3325  21.3545  14.3141
 VJH  C02   C  CR5   0   0.253  24.2300   9.7973  12.2452
 VJH  C05   C  CR5   0   0.625  24.2146  11.9447  12.7455
 VJH  C07   C  CR6   0   0.593  25.1190  14.1709  12.2387
 VJH  C09   C  CR6   0   0.582  26.7388  14.5572  10.7156
 VJH  C14   C  CR6   0   0.146  28.5181  10.2018   8.4872
 VJH  C20   C  CR16  0  -0.229  34.0148   6.0803   8.8654
 VJH  C21   C  CR16  0  -0.425  33.9523   4.7174   8.6172
 VJH  C24   C  CR16  0  -0.508  31.6072   4.9842   8.0751
 VJH  C27   C  CR16  0  -0.283  27.9106  11.7173  10.2795
 VJH  C39   C  CR15  0  -0.062  26.5717  18.7515  11.1503
 VJH  C40   C  CR16  0  -0.511  25.0284  15.5429  12.5026
 VJH  C41   C  CR15  0  -0.528  24.7417  11.0474  11.8386
 VJH  F23   F  F     0  -0.315  32.6276   2.8888   7.9739
 VJH  N03   N  N     0  -0.303  23.4544   9.9139  13.3041
 VJH  N04   N  NR15  0  -0.523  23.4580  11.2211  13.5954
 VJH  N08   N  N     0  -0.514  25.9704  13.6779  11.3499
 VJH  N10   N  NH1   0  -0.765  27.6284  14.1044   9.7877
 VJH  N17   N  NH1   0  -0.750  30.5097   7.0862   8.1592
 VJH  N28   N  N     0  -0.525  26.7295  15.8765  10.8737
 VJH  N32   N  NR5   0  -0.259  25.4832  19.8647  12.5725
 VJH  N38   N  N     0  -0.266  26.3319  19.9814  11.5507
 VJH  O25   O  O     0  -0.442  31.1112   9.2031   8.7464
 VJH  H121  H  HCR6  0   0.263  28.2134  13.3846   7.3507
 VJH  H131  H  HCR6  0   0.251  28.7774  11.1316   6.5715
 VJH  H152  H  HCH2  0   0.305  28.7317   8.7442   6.9328
 VJH  H151  H  HCH2  0   0.291  28.1566   8.0891   8.4464
 VJH  H191  H  HCR6  0   0.283  33.0032   7.9586   8.9324
 VJH  H261  H  HCR6  0   0.249  28.1974   9.6220  10.5281
 VJH  H311  H  HCR5  0   0.295  24.5026  18.3272  13.6406
 VJH  H332  H  HCH2  0   0.275  25.1175  21.8832  12.6486
 VJH  H331  H  HCH2  0   0.279  24.0314  20.9068  13.6182
 VJH  H341  H  HCH2  0   0.243  25.7554  20.3940  15.2433
 VJH  H342  H  HCH2  0   0.209  25.5100  22.1295  15.0973
 VJH  H362  H  HCH3  0   0.232  27.8723  20.2748  16.0200
 VJH  H363  H  HCH3  0   0.232  29.1664  21.2332  15.3038
 VJH  H361  H  HCH3  0   0.192  27.9090  22.0290  16.2608
 VJH  H372  H  HCH3  0   0.235  27.1968  22.6072  12.6325
 VJH  H371  H  HCH3  0   0.192  27.4052  23.4824  14.1595
 VJH  H373  H  HCH3  0   0.234  28.7557  22.5968  13.4342
 VJH  H013  H  HCH3  0   0.243  24.0087   7.6726  12.1672
 VJH  H012  H  HCH3  0   0.243  24.1067   8.4469  10.5858
 VJH  H011  H  HCH3  0   0.242  25.5560   8.2637  11.5575
 VJH  H201  H  HCR6  0   0.268  34.9546   6.5175   9.1760
 VJH  H211  H  HCR6  0   0.277  34.8186   4.0792   8.7263
 VJH  H241  H  HCR6  0   0.290  30.6735   4.5299   7.7650
 VJH  H271  H  HCR6  0   0.272  27.6919  11.8685  11.3254
 VJH  H391  H  HCR5  0   0.259  27.2277  18.5619  10.3149
 VJH  H401  H  HCR6  0   0.270  24.3267  15.9328  13.2268
 VJH  H411  H  HCR5  0   0.277  25.3984  11.2539  11.0149
 VJH  H041  H  HNR5  0   0.414  22.9238  11.5618  14.3794
 VJH  H061  H  HNH1  0   0.421  23.6807  13.7257  13.5854
 VJH  H101  H  HNH1  0   0.402  28.0476  14.8362   9.2342
 VJH  H171  H  HNH1  0   0.424  29.7173   6.5445   7.8455
 VJH  C15   C  CH2   0  -0.703  28.8498   8.8189   8.0183
 VJH  N06   N  NH1   0  -0.779  24.3031  13.3103  12.9081
 VJH  C33   C  CH2   0  -0.337  25.0738  21.0317  13.3247
 VJH  C01   C  CH3   0  -0.735  24.4871   8.4751  11.6079

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
 VJH  C20  C19   aromatic  1.388  0.020  1.388
 VJH  C20  C21   aromatic  1.387  0.020  1.387
 VJH  C19  C18   aromatic  1.397  0.020  1.397
 VJH  C21  C22   aromatic  1.381  0.020  1.381
 VJH  C18  N17   single    1.395  0.020  1.395
 VJH  C18  C24   aromatic  1.398  0.020  1.398
 VJH  C22  C24   aromatic  1.377  0.020  1.377
 VJH  C22  F23   single    1.342  0.020  1.342
 VJH  N17  C16   single    1.362  0.020  1.362
 VJH  C13  C12   aromatic  1.386  0.020  1.386
 VJH  C13  C14   aromatic  1.389  0.020  1.389
 VJH  C12  C11   aromatic  1.395  0.020  1.395
 VJH  C16  C15   single    1.521  0.020  1.521
 VJH  C16  O25   double    1.214  0.020  1.214
 VJH  C15  C14   single    1.497  0.020  1.497
 VJH  C14  C26   aromatic  1.391  0.020  1.391
 VJH  C01  C02   single    1.490  0.020  1.490
 VJH  C11  N10   single    1.396  0.020  1.396
 VJH  C11  C27   aromatic  1.395  0.020  1.395
 VJH  N10  C09   single    1.363  0.020  1.363
 VJH  C02  C41   aromatic  1.411  0.020  1.411
 VJH  C02  N03   aromatic  1.318  0.020  1.318
 VJH  C26  C27   aromatic  1.385  0.020  1.385
 VJH  C41  C05   aromatic  1.380  0.020  1.380
 VJH  C09  N08   aromatic  1.329  0.020  1.329
 VJH  C09  N28   aromatic  1.329  0.020  1.329
 VJH  N08  C07   aromatic  1.326  0.020  1.326
 VJH  N28  C29   aromatic  1.337  0.020  1.337
 VJH  N03  N04   aromatic  1.339  0.020  1.339
 VJH  C05  N06   single    1.378  0.020  1.378
 VJH  C05  N04   aromatic  1.348  0.020  1.348
 VJH  C07  N06   single    1.362  0.020  1.362
 VJH  C07  C40   aromatic  1.400  0.020  1.400
 VJH  C29  C40   aromatic  1.384  0.020  1.384
 VJH  C29  C30   single    1.454  0.020  1.454
 VJH  C30  C39   aromatic  1.410  0.020  1.410
 VJH  C30  C31   aromatic  1.383  0.020  1.383
 VJH  C39  N38   aromatic  1.316  0.020  1.316
 VJH  C31  N32   aromatic  1.338  0.020  1.338
 VJH  N38  N32   aromatic  1.333  0.020  1.333
 VJH  N32  C33   single    1.447  0.020  1.447
 VJH  N35  C37   single    1.447  0.020  1.447
 VJH  N35  C36   single    1.447  0.020  1.447
 VJH  N35  C34   single    1.445  0.020  1.445
 VJH  C33  C34   single    1.523  0.020  1.523
 VJH  C12  H121  single    0.930  0.020  1.080
 VJH  C13  H131  single    0.930  0.020  1.080
 VJH  C15  H152  single    0.970  0.020  1.090
 VJH  C15  H151  single    0.970  0.020  1.090
 VJH  C19  H191  single    0.930  0.020  1.080
 VJH  C26  H261  single    0.930  0.020  1.080
 VJH  C31  H311  single    0.930  0.020  1.080
 VJH  C33  H332  single    0.970  0.020  1.090
 VJH  C33  H331  single    0.970  0.020  1.090
 VJH  C34  H341  single    0.970  0.020  1.090
 VJH  C34  H342  single    0.970  0.020  1.090
 VJH  C36  H362  single    0.970  0.020  1.090
 VJH  C36  H363  single    0.970  0.020  1.090
 VJH  C36  H361  single    0.970  0.020  1.090
 VJH  C37  H372  single    0.970  0.020  1.090
 VJH  C37  H371  single    0.970  0.020  1.090
 VJH  C37  H373  single    0.970  0.020  1.090
 VJH  C01  H013  single    0.970  0.020  1.090
 VJH  C01  H012  single    0.970  0.020  1.090
 VJH  C01  H011  single    0.970  0.020  1.090
 VJH  C20  H201  single    0.930  0.020  1.080
 VJH  C21  H211  single    0.930  0.020  1.080
 VJH  C24  H241  single    0.930  0.020  1.080
 VJH  C27  H271  single    0.930  0.020  1.080
 VJH  C39  H391  single    0.930  0.020  1.080
 VJH  C40  H401  single    0.930  0.020  1.080
 VJH  C41  H411  single    0.930  0.020  1.080
 VJH  N04  H041  single    0.860  0.020  1.020
 VJH  N06  H061  single    0.860  0.020  1.020
 VJH  N10  H101  single    0.860  0.020  1.020
 VJH  N17  H171  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
 VJH  N10   C11  C27   123.06  3.000
 VJH  C27   C11  C12   118.62  3.000
 VJH  N10   C11  C12   118.26  3.000
 VJH  H121  C12  C13   119.73  3.000
 VJH  H121  C12  C11   119.64  3.000
 VJH  C13   C12  C11   120.62  3.000
 VJH  H131  C13  C14   119.83  3.000
 VJH  H131  C13  C12   119.06  3.000
 VJH  C14   C13  C12   121.11  3.000
 VJH  O25   C16  N17   124.27  3.000
 VJH  O25   C16  C15   122.87  3.000
 VJH  N17   C16  C15   112.85  3.000
 VJH  N17   C18  C24   116.33  3.000
 VJH  C24   C18  C19   119.15  3.000
 VJH  N17   C18  C19   124.52  3.000
 VJH  H191  C19  C20   119.47  3.000
 VJH  H191  C19  C18   121.07  3.000
 VJH  C20   C19  C18   119.46  3.000
 VJH  F23   C22  C24   118.14  3.000
 VJH  F23   C22  C21   119.10  3.000
 VJH  C24   C22  C21   122.77  3.000
 VJH  H261  C26  C27   118.67  3.000
 VJH  H261  C26  C14   119.65  3.000
 VJH  C27   C26  C14   121.67  3.000
 VJH  N28   C29  C40   121.90  3.000
 VJH  C40   C29  C30   122.18  3.000
 VJH  N28   C29  C30   115.92  3.000
 VJH  C39   C30  C31   103.75  3.000
 VJH  C31   C30  C29   129.17  3.000
 VJH  C39   C30  C29   127.07  3.000
 VJH  H311  C31  N32   121.55  3.000
 VJH  H311  C31  C30   131.57  3.000
 VJH  N32   C31  C30   106.89  3.000
 VJH  H342  C34  H341  106.37  3.000
 VJH  H342  C34  N35   112.64  3.000
 VJH  H341  C34  N35   108.23  3.000
 VJH  H342  C34  C33   107.31  3.000
 VJH  H341  C34  C33   108.16  3.000
 VJH  N35   C34  C33   113.80  3.000
 VJH  H361  C36  H363  107.61  3.000
 VJH  H361  C36  H362  107.78  3.000
 VJH  H363  C36  H362  107.77  3.000
 VJH  H361  C36  N35   113.50  3.000
 VJH  H363  C36  N35   109.89  3.000
 VJH  H362  C36  N35   110.09  3.000
 VJH  H373  C37  H371  107.74  3.000
 VJH  H373  C37  H372  107.05  3.000
 VJH  H371  C37  H372  107.99  3.000
 VJH  H373  C37  N35   109.62  3.000
 VJH  H371  C37  N35   113.10  3.000
 VJH  H372  C37  N35   111.10  3.000
 VJH  C37   N35  C36   111.07  3.000
 VJH  C36   N35  C34   111.14  3.000
 VJH  C37   N35  C34   112.77  3.000
 VJH  N03   C02  C41   111.51  3.000
 VJH  N03   C02  C01   121.58  3.000
 VJH  C41   C02  C01   126.90  3.000
 VJH  N06   C05  N04   119.57  3.000
 VJH  N04   C05  C41   106.23  3.000
 VJH  N06   C05  C41   134.20  3.000
 VJH  N08   C07  N06   118.63  3.000
 VJH  N06   C07  C40   119.20  3.000
 VJH  N08   C07  C40   122.16  3.000
 VJH  N28   C09  N10   114.55  3.000
 VJH  N28   C09  N08   126.60  3.000
 VJH  N10   C09  N08   118.85  3.000
 VJH  C26   C14  C15   120.72  3.000
 VJH  C26   C14  C13   117.90  3.000
 VJH  C15   C14  C13   121.37  3.000
 VJH  H201  C20  C21   119.19  3.000
 VJH  H201  C20  C19   118.74  3.000
 VJH  C21   C20  C19   122.07  3.000
 VJH  H211  C21  C20   121.72  3.000
 VJH  H211  C21  C22   121.11  3.000
 VJH  C20   C21  C22   117.17  3.000
 VJH  H241  C24  C22   119.80  3.000
 VJH  H241  C24  C18   120.81  3.000
 VJH  C22   C24  C18   119.39  3.000
 VJH  H271  C27  C26   119.51  3.000
 VJH  H271  C27  C11   120.45  3.000
 VJH  C26   C27  C11   120.03  3.000
 VJH  H391  C39  N38   120.72  3.000
 VJH  H391  C39  C30   127.90  3.000
 VJH  N38   C39  C30   111.37  3.000
 VJH  H401  C40  C07   121.44  3.000
 VJH  H401  C40  C29   122.23  3.000
 VJH  C07   C40  C29   116.31  3.000
 VJH  H411  C41  C05   127.78  3.000
 VJH  H411  C41  C02   127.85  3.000
 VJH  C05   C41  C02   104.37  3.000
 VJH  N04   N03  C02   105.05  3.000
 VJH  H041  N04  N03   119.84  3.000
 VJH  H041  N04  C05   127.31  3.000
 VJH  N03   N04  C05   112.84  3.000
 VJH  C09   N08  C07   116.44  3.000
 VJH  H101  N10  C09   113.81  3.000
 VJH  H101  N10  C11   116.51  3.000
 VJH  C09   N10  C11   129.07  3.000
 VJH  H171  N17  C18   114.79  3.000
 VJH  H171  N17  C16   115.69  3.000
 VJH  C18   N17  C16   129.52  3.000
 VJH  C09   N28  C29   116.58  3.000
 VJH  N38   N32  C33   120.51  3.000
 VJH  C33   N32  C31   126.83  3.000
 VJH  N38   N32  C31   112.48  3.000
 VJH  N32   N38  C39   105.51  3.000
 VJH  H151  C15  H152  105.92  3.000
 VJH  H151  C15  C14   110.69  3.000
 VJH  H152  C15  C14   110.47  3.000
 VJH  H151  C15  C16   109.22  3.000
 VJH  H152  C15  C16   107.67  3.000
 VJH  C14   C15  C16   112.61  3.000
 VJH  H061  N06  C07   116.05  3.000
 VJH  H061  N06  C05   116.58  3.000
 VJH  C07   N06  C05   127.36  3.000
 VJH  H331  C33  H332  107.18  3.000
 VJH  H331  C33  N32   108.54  3.000
 VJH  H332  C33  N32   107.26  3.000
 VJH  H331  C33  C34   108.85  3.000
 VJH  H332  C33  C34   112.25  3.000
 VJH  N32   C33  C34   112.56  3.000
 VJH  H011  C01  H012  107.06  3.000
 VJH  H011  C01  H013  108.14  3.000
 VJH  H012  C01  H013  108.00  3.000
 VJH  H011  C01  C02   111.15  3.000
 VJH  H012  C01  C02   111.32  3.000
 VJH  H013  C01  C02   111.01  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
 VJH  CONST_01  C14   C13  C12  C11     0.00   0.0  0
 VJH  CONST_02  C14   C26  C27  C11     0.00   0.0  0
 VJH  CONST_03  C26   C14  C13  C12     0.00   0.0  0
 VJH  CONST_04  C26   C27  C11  C12     0.00   0.0  0
 VJH  CONST_05  C27   C11  C12  C13     0.00   0.0  0
 VJH  CONST_06  C27   C26  C14  C13     0.00   0.0  0
 VJH  CONST_07  C21   C20  C19  C18     0.00   0.0  0
 VJH  CONST_08  C21   C22  C24  C18     0.00   0.0  0
 VJH  CONST_09  C22   C21  C20  C19     0.00   0.0  0
 VJH  CONST_10  C22   C24  C18  C19     0.00   0.0  0
 VJH  CONST_11  N08   C09  N28  C29     0.00   0.0  0
 VJH  CONST_12  N08   C07  C40  C29     0.00   0.0  0
 VJH  CONST_13  N38   C39  C30  C29   180.00   0.0  0
 VJH  CONST_14  N32   C31  C30  C29   180.00   0.0  0
 VJH  CONST_15  C09   N28  C29  C30   180.00   0.0  0
 VJH  CONST_16  C07   C40  C29  C30   180.00   0.0  0
 VJH  CONST_17  N32   N38  C39  C30     0.00   0.0  0
 VJH  CONST_18  N38   N32  C31  C30     0.00   0.0  0
 VJH  CONST_19  N28   C29  C30  C31   180.00   0.0  0
 VJH  CONST_20  C40   C29  C30  C31     0.00   0.0  0
 VJH  CONST_21  N38   C39  C30  C31     0.00   0.0  0
 VJH  CONST_22  C39   N38  N32  C31     0.00   0.0  0
 VJH  CONST_23  N04   C05  C41  C02     0.00   0.0  0
 VJH  CONST_24  C05   N04  N03  C02     0.00   0.0  0
 VJH  CONST_25  N03   C02  C41  C05     0.00   0.0  0
 VJH  CONST_26  N28   C09  N08  C07     0.00   0.0  0
 VJH  CONST_27  N28   C29  C40  C07     0.00   0.0  0
 VJH  CONST_28  C40   C07  N08  C09     0.00   0.0  0
 VJH  CONST_29  C40   C29  N28  C09     0.00   0.0  0
 VJH  CONST_30  C24   C18  C19  C20     0.00   0.0  0
 VJH  CONST_31  C24   C22  C21  C20     0.00   0.0  0
 VJH  CONST_32  N28   C29  C30  C39     0.00   0.0  0
 VJH  CONST_33  C40   C29  C30  C39   180.00   0.0  0
 VJH  CONST_34  N32   C31  C30  C39     0.00   0.0  0
 VJH  CONST_35  N04   N03  C02  C41     0.00   0.0  0
 VJH  CONST_36  N03   N04  C05  C41     0.00   0.0  0
 VJH  CONST_37  C15   C14  C13  C12   180.00   0.0  0
 VJH  CONST_38  N10   C11  C12  C13   180.00   0.0  0
 VJH  CONST_39  C27   C26  C14  C15   180.00   0.0  0
 VJH  CONST_40  F23   C22  C24  C18   180.00   0.0  0
 VJH  CONST_41  N17   C18  C24  C22   180.00   0.0  0
 VJH  CONST_42  N10   C11  C27  C26   180.00   0.0  0
 VJH  CONST_43  N10   C09  N28  C29   180.00   0.0  0
 VJH  CONST_44  N06   C07  C40  C29   180.00   0.0  0
 VJH  CONST_45  C33   N32  C31  C30   180.00   0.0  0
 VJH  CONST_46  C39   N38  N32  C33   180.00   0.0  0
 VJH  CONST_47  C05   C41  C02  C01   180.00   0.0  0
 VJH  CONST_48  N04   N03  C02  C01   180.00   0.0  0
 VJH  CONST_49  N06   C05  C41  C02   180.00   0.0  0
 VJH  CONST_50  N10   C09  N08  C07   180.00   0.0  0
 VJH  CONST_51  N06   C07  N08  C09   180.00   0.0  0
 VJH  CONST_52  N17   C18  C19  C20   180.00   0.0  0
 VJH  CONST_53  F23   C22  C21  C20   180.00   0.0  0
 VJH  CONST_54  N06   C05  N04  N03   180.00   0.0  0
 VJH  CONST_55  H131  C13  C12  C11   180.00   0.0  0
 VJH  CONST_56  H261  C26  C27  C11   180.00   0.0  0
 VJH  CONST_57  H271  C27  C11  C12   180.00   0.0  0
 VJH  CONST_58  H261  C26  C14  C13   180.00   0.0  0
 VJH  CONST_59  H201  C20  C19  C18   180.00   0.0  0
 VJH  CONST_60  H211  C21  C20  C19   180.00   0.0  0
 VJH  CONST_61  H241  C24  C18  C19   180.00   0.0  0
 VJH  CONST_62  H201  C20  C21  C22   180.00   0.0  0
 VJH  CONST_63  H131  C13  C14  C26   180.00   0.0  0
 VJH  CONST_64  H391  C39  C30  C29     0.00   0.0  0
 VJH  CONST_65  H311  C31  C30  C29     0.00   0.0  0
 VJH  CONST_66  H401  C40  C29  C30     0.00   0.0  0
 VJH  CONST_67  H391  C39  C30  C31   180.00   0.0  0
 VJH  CONST_68  H041  N04  N03  C02   180.00   0.0  0
 VJH  CONST_69  H121  C12  C13  C14   180.00   0.0  0
 VJH  CONST_70  H271  C27  C26  C14   180.00   0.0  0
 VJH  CONST_71  H191  C19  C20  C21   180.00   0.0  0
 VJH  CONST_72  H241  C24  C22  C21   180.00   0.0  0
 VJH  CONST_73  H191  C19  C18  C24   180.00   0.0  0
 VJH  CONST_74  H211  C21  C22  C24   180.00   0.0  0
 VJH  CONST_75  H121  C12  C11  C27   180.00   0.0  0
 VJH  CONST_76  H311  C31  C30  C39   180.00   0.0  0
 VJH  CONST_77  H041  N04  C05  C41   180.00   0.0  0
 VJH  CONST_78  H411  C41  C02  N03   180.00   0.0  0
 VJH  CONST_79  H411  C41  C05  N04   180.00   0.0  0
 VJH  CONST_80  H401  C40  C07  N08   180.00   0.0  0
 VJH  CONST_81  H401  C40  C29  N28   180.00   0.0  0
 VJH  CONST_82  H391  C39  N38  N32   180.00   0.0  0
 VJH  CONST_83  H311  C31  N32  N38   180.00   0.0  0
 VJH  CONST_84  C19   C18  N17  C16     0.00   0.0  0
 VJH  CONST_85  C24   C18  N17  C16   180.00   0.0  0
 VJH  CONST_86  H171  N17  C18  C19   180.00   0.0  0
 VJH  CONST_87  H171  N17  C18  C24     0.00   0.0  0
 VJH  CONST_88  C18   N17  C16  C15   180.00   0.0  0
 VJH  CONST_89  O25   C16  N17  C18     0.00   0.0  0
 VJH  CONST_90  H171  N17  C16  C15     0.00   0.0  0
 VJH  CONST_91  H171  N17  C16  O25   180.00   0.0  0
 VJH  Var_01    N08   C09  N10  C11    -1.35  30.0  2
 VJH  Var_02    N28   C09  N10  C11   179.48  30.0  2
 VJH  Var_03    C09   N10  C11  C12   144.99  30.0  2
 VJH  Var_04    N08   C07  N06  C05    -2.29  30.0  3
 VJH  Var_05    C40   C07  N06  C05   177.33  30.0  3
 VJH  Var_06    C41   C05  N06  C07    -8.32  30.0  2
 VJH  Var_07    N04   C05  N06  C07   172.66  30.0  2
 VJH  Var_08    C27   C11  N10  C09   -37.85  30.0  2
 VJH  Var_09    C16   C15  C14  C13   100.05  30.0  1
 VJH  Var_10    C26   C14  C15  C16   -78.97  30.0  2
 VJH  Var_11    C34   C33  N32  C31    79.59  30.0  2
 VJH  Var_12    N38   N32  C33  C34   -95.11  30.0  2
 VJH  Var_13    H101  N10  C11  C12   -25.44  30.0  2
 VJH  Var_14    H152  C15  C14  C13   -20.38  30.0  1
 VJH  Var_15    H151  C15  C14  C13  -137.37  30.0  1
 VJH  Var_16    H152  C15  C14  C26   160.60  30.0  1
 VJH  Var_17    H151  C15  C14  C26    43.61  30.0  1
 VJH  Var_18    H332  C33  N32  C31  -156.46  30.0  2
 VJH  Var_19    H331  C33  N32  C31   -40.97  30.0  2
 VJH  Var_20    H101  N10  C11  C27   151.73  30.0  2
 VJH  Var_21    H061  N06  C07  C40    -1.28  30.0  2
 VJH  Var_22    H013  C01  C02  C41   176.72  30.0  2
 VJH  Var_23    H012  C01  C02  C41   -62.94  30.0  2
 VJH  Var_24    H011  C01  C02  C41    56.31  30.0  2
 VJH  Var_25    H061  N06  C05  C41   170.29  30.0  2
 VJH  Var_26    H013  C01  C02  N03    -3.40  30.0  2
 VJH  Var_27    H012  C01  C02  N03   116.94  30.0  2
 VJH  Var_28    H011  C01  C02  N03  -123.81  30.0  2
 VJH  Var_29    H061  N06  C05  N04    -8.73  30.0  2
 VJH  Var_30    H101  N10  C09  N08   169.29  30.0  2
 VJH  Var_31    H061  N06  C07  N08   179.10  30.0  2
 VJH  Var_32    H101  N10  C09  N28    -9.88  30.0  2
 VJH  Var_33    H332  C33  N32  N38    28.83  30.0  2
 VJH  Var_34    H331  C33  N32  N38   144.33  30.0  2
 VJH  Var_35    N32   C33  C34  N35    56.59  30.0  1
 VJH  Var_36    N17   C16  C15  C14   168.63  30.0  1
 VJH  Var_37    O25   C16  C15  C14   -12.13  30.0  1
 VJH  Var_38    H341  C34  C33  N32   -63.71  30.0  3
 VJH  Var_39    H342  C34  C33  N32  -178.10  30.0  3
 VJH  Var_40    C37   N35  C34  C33    68.67  30.0  1
 VJH  Var_41    C36   N35  C34  C33  -165.85  30.0  1
 VJH  Var_42    H372  C37  N35  C34   -61.62  30.0  3
 VJH  Var_43    H371  C37  N35  C34    60.02  30.0  3
 VJH  Var_44    H373  C37  N35  C34  -179.74  30.0  3
 VJH  Var_45    H362  C36  N35  C34    57.14  30.0  3
 VJH  Var_46    H363  C36  N35  C34   175.69  30.0  3
 VJH  Var_47    H361  C36  N35  C34   -63.77  30.0  3
 VJH  Var_48    H372  C37  N35  C36   172.86  30.0  3
 VJH  Var_49    H371  C37  N35  C36   -65.50  30.0  3
 VJH  Var_50    H373  C37  N35  C36    54.74  30.0  3
 VJH  Var_51    H341  C34  N35  C36   -45.58  30.0  3
 VJH  Var_52    H342  C34  N35  C36    71.73  30.0  3
 VJH  Var_53    H362  C36  N35  C37  -176.44  30.0  3
 VJH  Var_54    H363  C36  N35  C37   -57.89  30.0  3
 VJH  Var_55    H361  C36  N35  C37    62.65  30.0  3
 VJH  Var_56    H341  C34  N35  C37  -171.06  30.0  3
 VJH  Var_57    H342  C34  N35  C37   -53.75  30.0  3
 VJH  Var_58    H332  C33  C34  N35   -64.54  30.0  1
 VJH  Var_59    H331  C33  C34  N35   176.98  30.0  1
 VJH  Var_60    H152  C15  C16  N17   -69.34  30.0  3
 VJH  Var_61    H151  C15  C16  N17    45.24  30.0  3
 VJH  Var_62    H152  C15  C16  O25   109.90  30.0  3
 VJH  Var_63    H151  C15  C16  O25  -135.52  30.0  3

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
 VJH  plan-1  C29   0.020
 VJH  plan-1  C30   0.020
 VJH  plan-1  C31   0.020
 VJH  plan-1  C39   0.020
 VJH  plan-1  N32   0.020
 VJH  plan-1  N38   0.020
 VJH  plan-1  H311  0.020
 VJH  plan-1  H391  0.020
 VJH  plan-1  C33   0.020
 VJH  plan-2  C02   0.020
 VJH  plan-2  C05   0.020
 VJH  plan-2  C41   0.020
 VJH  plan-2  N03   0.020
 VJH  plan-2  N04   0.020
 VJH  plan-2  H411  0.020
 VJH  plan-2  H041  0.020
 VJH  plan-2  N06   0.020
 VJH  plan-2  C01   0.020
 VJH  plan-3  C11   0.020
 VJH  plan-3  C12   0.020
 VJH  plan-3  C13   0.020
 VJH  plan-3  C26   0.020
 VJH  plan-3  C14   0.020
 VJH  plan-3  C27   0.020
 VJH  plan-3  N10   0.020
 VJH  plan-3  H121  0.020
 VJH  plan-3  H131  0.020
 VJH  plan-3  H261  0.020
 VJH  plan-3  H271  0.020
 VJH  plan-3  C15   0.020
 VJH  plan-4  C29   0.020
 VJH  plan-4  C30   0.020
 VJH  plan-4  C07   0.020
 VJH  plan-4  C09   0.020
 VJH  plan-4  C40   0.020
 VJH  plan-4  N08   0.020
 VJH  plan-4  N10   0.020
 VJH  plan-4  N28   0.020
 VJH  plan-4  H401  0.020
 VJH  plan-4  N06   0.020
 VJH  plan-5  C18   0.020
 VJH  plan-5  C19   0.020
 VJH  plan-5  C22   0.020
 VJH  plan-5  C20   0.020
 VJH  plan-5  C21   0.020
 VJH  plan-5  C24   0.020
 VJH  plan-5  F23   0.020
 VJH  plan-5  N17   0.020
 VJH  plan-5  H191  0.020
 VJH  plan-5  H201  0.020
 VJH  plan-5  H211  0.020
 VJH  plan-5  H241  0.020
 VJH  plan-6  C16   0.020
 VJH  plan-6  C18   0.020
 VJH  plan-6  N17   0.020
 VJH  plan-6  O25   0.020
 VJH  plan-6  H171  0.020
 VJH  plan-6  C15   0.020

