# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 03:48:00 2022
#   Inital geometry file: a 224 line input string
#   Ligand name: (2R)-4-(butyl{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}carbamoyl)-1-(2,2-diphenylpropanoyl)piperazine-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCN(Cc1ccc(cc1)c2ccccc2c3[nH]nnn3)C(=O)N4CCN([C@H](C4)C(O)=O)C(=O)C(C)(c5ccccc5)c6ccccc6
#
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
 V0J  V0J  '(2R)-4-(butyl{[2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}carbamoyl)-1-(2,2-diphenylpropanoyl)piperazine-2-carboxylic acid'  ligand  90  50  .  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_V0J
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
 V0J  C1   C  CT     0  -0.359  32.3575  72.4019  13.9859
 V0J  C2   C  CR6    0   0.157  33.1336  72.5921  12.6832
 V0J  C3   C  CR6    0   0.159  32.9412  71.3729  14.9673
 V0J  C41  C  CR6    0   0.025  36.3566  78.9506  24.2382
 V0J  C42  C  CR16   0  -0.295  35.7722  80.5189  22.5194
 V0J  C43  C  CR5    0   0.386  36.6714  77.5957  24.6940
 V0J  C44  C  CR16   0  -0.257  36.1896  79.9520  25.1933
 V0J  C45  C  CR16   0  -0.231  35.5952  81.5097  23.4728
 V0J  C48  C  CR16   0  -0.253  35.8144  81.2301  24.8139
 V0J  C12  C  CR16   0  -0.242  34.0016  73.9998  10.9082
 V0J  C13  C  CR16   0  -0.242  34.0778  71.6231  10.6665
 V0J  C14  C  CR16   0  -0.245  32.6662  70.1703  17.0581
 V0J  C15  C  CR16   0  -0.246  34.5991  69.7672  15.7113
 V0J  C16  C  CH1    0  -0.263  33.0088  75.6519  15.9473
 V0J  C17  C  CH2    0  -0.327  34.6420  74.0630  15.0255
 V0J  C18  C  CR16   0  -0.268  34.3583  72.8866  10.1643
 V0J  C19  C  CR16   0  -0.266  33.8604  69.4934  16.8513
 V0J  C20  C  CH2    0  -0.295  34.2232  76.5578  15.8170
 V0J  C21  C  C      0   0.445  32.6416  75.4362  17.4460
 V0J  C22  C  CH2    0  -0.307  35.4606  74.4771  16.2353
 V0J  C26  C  C      0   0.720  36.4769  76.7005  16.6586
 V0J  C29  C  CH2    0  -0.451  37.1696  75.4197  18.6293
 V0J  C30  C  CH2    0  -0.271  38.7721  76.8178  17.3917
 V0J  C4   C  C      0   0.582  32.1707  73.7353  14.7621
 V0J  C5   C  CH3    0  -0.615  30.9637  71.9001  13.5531
 V0J  C6   C  CR16   0  -0.316  33.3918  73.8528  12.1484
 V0J  C7   C  CR16   0  -0.310  33.4647  71.4816  11.9019
 V0J  C8   C  CR16   0  -0.282  32.2169  71.0959  16.1292
 V0J  C9   C  CR16   0  -0.333  34.1456  70.6970  14.7833
 V0J  N10  N  NT     0  -0.436  33.2454  74.4145  15.2123
 V0J  O11  O  O      0  -0.483  31.0387  74.1541  14.9657
 V0J  N23  N  NT     0  -0.490  35.3840  75.9213  16.4160
 V0J  O24  O  O      0  -0.605  32.3890  76.4904  18.0636
 V0J  O25  O  OC    -1  -0.576  32.6328  74.2783  17.8911
 V0J  N27  N  NT     0  -0.493  37.4974  76.1089  17.3816
 V0J  O28  O  O      0  -0.509  36.5453  77.8520  16.2484
 V0J  C31  C  CR6    0   0.139  36.8960  76.3767  19.7637
 V0J  C32  C  CH2    0  -0.420  39.5327  76.6802  16.0810
 V0J  C33  C  CR16   0  -0.299  35.6667  77.0256  19.8617
 V0J  C34  C  CR16   0  -0.291  37.8753  76.6658  20.7087
 V0J  C35  C  CH2    0  -0.425  40.8843  77.3827  16.1308
 V0J  C36  C  CR16   0  -0.283  35.4294  77.9432  20.8729
 V0J  C37  C  CR16   0  -0.280  37.6392  77.5799  21.7240
 V0J  C38  C  CH3    0  -0.658  41.6834  77.2035  14.8484
 V0J  C39  C  CR6    0   0.031  36.4108  78.2292  21.8200
 V0J  C40  C  CR6    0   0.115  36.1655  79.2316  22.8789
 V0J  N46  N  NR15   0  -0.461  37.6448  77.2743  25.5498
 V0J  N47  N  N      0  -0.321  36.0444  76.4815  24.3922
 V0J  N49  N  N      0  -0.076  37.6191  75.9725  25.7677
 V0J  N50  N  N      0  -0.148  36.6566  75.5124  25.0688
 V0J  H1   H  HCR6   0   0.264  35.6277  80.7506  21.4717
 V0J  H2   H  HCR6   0   0.271  36.3285  79.7238  26.2429
 V0J  H3   H  HCR6   0   0.267  35.2963  82.5032  23.1654
 V0J  H4   H  HCR6   0   0.267  35.6837  81.9987  25.5636
 V0J  H5   H  HCR6   0   0.254  34.1926  74.9947  10.5267
 V0J  H6   H  HCR6   0   0.253  34.3287  70.7403  10.0925
 V0J  H7   H  HCR6   0   0.254  32.0797  69.9810  17.9480
 V0J  H8   H  HCR6   0   0.253  35.5392  69.2600  15.5359
 V0J  H9   H  HCH1   0   0.264  32.1769  76.1815  15.4778
 V0J  H10  H  HCH2   0   0.285  34.7610  72.9934  14.8968
 V0J  H11  H  HCH2   0   0.250  35.0492  74.5407  14.1293
 V0J  H12  H  HCR6   0   0.253  34.8378  73.0002   9.2007
 V0J  H13  H  HCR6   0   0.253  34.2123  68.7677  17.5730
 V0J  H14  H  HCH2   0   0.238  34.3972  76.8023  14.7626
 V0J  H15  H  HCH2   0   0.259  34.0055  77.4903  16.3314
 V0J  H16  H  HCH2   0   0.245  35.0958  73.9349  17.1103
 V0J  H17  H  HCH2   0   0.264  36.4965  74.1817  16.0686
 V0J  H18  H  HCH2   0   0.281  36.3105  74.7678  18.4882
 V0J  H19  H  HCH2   0   0.270  38.0072  74.7675  18.8813
 V0J  H20  H  HCH2   0   0.238  39.3751  76.3758  18.1867
 V0J  H21  H  HCH2   0   0.222  38.6476  77.8734  17.6523
 V0J  H22  H  HCH3   0   0.241  30.2836  71.7730  14.3921
 V0J  H23  H  HCH3   0   0.238  30.5049  72.5909  12.8468
 V0J  H24  H  HCH3   0   0.236  31.0655  70.9343  13.0590
 V0J  H25  H  HCR6   0   0.264  33.1155  74.7513  12.6851
 V0J  H26  H  HCR6   0   0.268  33.2334  70.4836  12.2520
 V0J  H27  H  HCR6   0   0.253  31.2863  71.6125  16.3281
 V0J  H28  H  HCR6   0   0.273  34.7626  70.8932  13.9170
 V0J  H30  H  HCH2   0   0.222  38.9441  77.0882  15.2553
 V0J  H31  H  HCH2   0   0.213  39.6790  75.6169  15.8674
 V0J  H32  H  HCR6   0   0.262  34.8774  76.8099  19.1504
 V0J  H33  H  HCR6   0   0.254  38.8387  76.1725  20.6514
 V0J  H34  H  HCH2   0   0.213  41.4622  76.9999  16.9777
 V0J  H35  H  HCH2   0   0.215  40.7332  78.4489  16.3244
 V0J  H36  H  HCR6   0   0.252  34.4633  78.4289  20.9377
 V0J  H37  H  HCR6   0   0.255  38.4254  77.7986  22.4367
 V0J  H38  H  HCH3   0   0.226  42.6442  77.7165  14.9008
 V0J  H39  H  HCH3   0   0.216  41.8820  76.1482  14.6530
 V0J  H40  H  HCH3   0   0.216  41.1426  77.6011  13.9877
 V0J  H41  H  HNR5   0   0.450  38.3445  77.8624  25.9838

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
 V0J  C18  C12  aromatic  1.386  0.020  1.386
 V0J  C18  C13  aromatic  1.388  0.020  1.388
 V0J  C12  C6   aromatic  1.390  0.020  1.390
 V0J  C13  C7   aromatic  1.386  0.020  1.386
 V0J  C6   C2   aromatic  1.394  0.020  1.394
 V0J  C7   C2   aromatic  1.398  0.020  1.398
 V0J  C2   C1   single    1.528  0.020  1.528
 V0J  C5   C1   single    1.543  0.020  1.543
 V0J  C1   C4   single    1.554  0.020  1.554
 V0J  C1   C3   single    1.537  0.020  1.537
 V0J  O11  C4   double    1.224  0.020  1.224
 V0J  C4   N10  single    1.349  0.020  1.349
 V0J  C38  C35  single    1.522  0.020  1.522
 V0J  C20  C16  single    1.521  0.020  1.521
 V0J  C20  N23  single    1.453  0.020  1.453
 V0J  N10  C16  single    1.459  0.020  1.459
 V0J  N10  C17  single    1.452  0.020  1.452
 V0J  C9   C3   aromatic  1.393  0.020  1.393
 V0J  C9   C15  aromatic  1.390  0.020  1.390
 V0J  C3   C8   aromatic  1.397  0.020  1.397
 V0J  O28  C26  double    1.224  0.020  1.224
 V0J  C16  C21  single    1.558  0.020  1.558
 V0J  C17  C22  single    1.518  0.020  1.518
 V0J  C32  C35  single    1.524  0.020  1.524
 V0J  C32  C30  single    1.522  0.020  1.522
 V0J  N23  C26  single    1.364  0.020  1.364
 V0J  N23  C22  single    1.458  0.020  1.458
 V0J  C26  N27  single    1.383  0.020  1.383
 V0J  C15  C19  aromatic  1.386  0.020  1.386
 V0J  C8   C14  aromatic  1.386  0.020  1.386
 V0J  N27  C30  single    1.459  0.020  1.459
 V0J  N27  C29  single    1.463  0.020  1.463
 V0J  C21  O24  deloc     1.248  0.020  1.248
 V0J  C21  O25  deloc     1.241  0.020  1.241
 V0J  C19  C14  aromatic  1.388  0.020  1.388
 V0J  C29  C31  single    1.509  0.020  1.509
 V0J  C31  C33  aromatic  1.393  0.020  1.393
 V0J  C31  C34  aromatic  1.391  0.020  1.391
 V0J  C33  C36  aromatic  1.386  0.020  1.386
 V0J  C34  C37  aromatic  1.386  0.020  1.386
 V0J  C36  C39  aromatic  1.394  0.020  1.394
 V0J  C37  C39  aromatic  1.393  0.020  1.393
 V0J  C39  C40  single    1.479  0.020  1.479
 V0J  C42  C40  aromatic  1.393  0.020  1.393
 V0J  C42  C45  aromatic  1.386  0.020  1.386
 V0J  C40  C41  aromatic  1.401  0.020  1.401
 V0J  N47  N50  aromatic  1.331  0.020  1.331
 V0J  N47  C43  aromatic  1.314  0.020  1.314
 V0J  C45  C48  aromatic  1.387  0.020  1.387
 V0J  C41  C43  single    1.464  0.020  1.464
 V0J  C41  C44  aromatic  1.394  0.020  1.394
 V0J  N50  N49  aromatic  1.275  0.020  1.275
 V0J  C43  N46  aromatic  1.335  0.020  1.335
 V0J  C48  C44  aromatic  1.385  0.020  1.385
 V0J  N49  N46  aromatic  1.320  0.020  1.320
 V0J  C42  H1   single    0.930  0.020  1.080
 V0J  C44  H2   single    0.930  0.020  1.080
 V0J  C45  H3   single    0.930  0.020  1.080
 V0J  C48  H4   single    0.930  0.020  1.080
 V0J  C12  H5   single    0.930  0.020  1.080
 V0J  C13  H6   single    0.930  0.020  1.080
 V0J  C14  H7   single    0.930  0.020  1.080
 V0J  C15  H8   single    0.930  0.020  1.080
 V0J  C16  H9   single    0.970  0.020  1.090
 V0J  C17  H10  single    0.970  0.020  1.090
 V0J  C17  H11  single    0.970  0.020  1.090
 V0J  C18  H12  single    0.930  0.020  1.080
 V0J  C19  H13  single    0.930  0.020  1.080
 V0J  C20  H14  single    0.970  0.020  1.090
 V0J  C20  H15  single    0.970  0.020  1.090
 V0J  C22  H16  single    0.970  0.020  1.090
 V0J  C22  H17  single    0.970  0.020  1.090
 V0J  C29  H18  single    0.970  0.020  1.090
 V0J  C29  H19  single    0.970  0.020  1.090
 V0J  C30  H20  single    0.970  0.020  1.090
 V0J  C30  H21  single    0.970  0.020  1.090
 V0J  C5   H22  single    0.970  0.020  1.090
 V0J  C5   H23  single    0.970  0.020  1.090
 V0J  C5   H24  single    0.970  0.020  1.090
 V0J  C6   H25  single    0.930  0.020  1.080
 V0J  C7   H26  single    0.930  0.020  1.080
 V0J  C8   H27  single    0.930  0.020  1.080
 V0J  C9   H28  single    0.930  0.020  1.080
 V0J  C32  H30  single    0.970  0.020  1.090
 V0J  C32  H31  single    0.970  0.020  1.090
 V0J  C33  H32  single    0.930  0.020  1.080
 V0J  C34  H33  single    0.930  0.020  1.080
 V0J  C35  H34  single    0.970  0.020  1.090
 V0J  C35  H35  single    0.970  0.020  1.090
 V0J  C36  H36  single    0.930  0.020  1.080
 V0J  C37  H37  single    0.930  0.020  1.080
 V0J  C38  H38  single    0.970  0.020  1.090
 V0J  C38  H39  single    0.970  0.020  1.090
 V0J  C38  H40  single    0.970  0.020  1.090
 V0J  N46  H41  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
 V0J  C5   C1   C4   108.08  3.000
 V0J  C4   C1   C3   107.52  3.000
 V0J  C5   C1   C3   107.72  3.000
 V0J  C3   C1   C2   115.77  3.000
 V0J  C4   C1   C2   112.33  3.000
 V0J  C5   C1   C2   105.07  3.000
 V0J  C7   C2   C6   117.41  3.000
 V0J  C7   C2   C1   119.86  3.000
 V0J  C6   C2   C1   122.26  3.000
 V0J  C9   C3   C8   117.50  3.000
 V0J  C8   C3   C1   117.84  3.000
 V0J  C9   C3   C1   124.66  3.000
 V0J  C40  C41  C44  120.29  3.000
 V0J  C44  C41  C43  118.51  3.000
 V0J  C40  C41  C43  121.13  3.000
 V0J  H1   C42  C40  119.02  3.000
 V0J  H1   C42  C45  119.70  3.000
 V0J  C40  C42  C45  121.26  3.000
 V0J  N47  C43  N46  106.92  3.000
 V0J  N46  C43  C41  125.39  3.000
 V0J  N47  C43  C41  127.66  3.000
 V0J  H2   C44  C48  119.65  3.000
 V0J  H2   C44  C41  119.82  3.000
 V0J  C48  C44  C41  120.51  3.000
 V0J  H3   C45  C48  120.22  3.000
 V0J  H3   C45  C42  119.74  3.000
 V0J  C48  C45  C42  120.03  3.000
 V0J  H4   C48  C45  120.51  3.000
 V0J  H4   C48  C44  119.90  3.000
 V0J  C45  C48  C44  119.58  3.000
 V0J  H5   C12  C6   119.29  3.000
 V0J  H5   C12  C18  120.24  3.000
 V0J  C6   C12  C18  120.47  3.000
 V0J  H6   C13  C7   119.47  3.000
 V0J  H6   C13  C18  120.23  3.000
 V0J  C7   C13  C18  120.30  3.000
 V0J  H7   C14  C8   119.47  3.000
 V0J  H7   C14  C19  120.22  3.000
 V0J  C8   C14  C19  120.31  3.000
 V0J  H8   C15  C9   119.25  3.000
 V0J  H8   C15  C19  120.25  3.000
 V0J  C9   C15  C19  120.50  3.000
 V0J  H9   C16  N10  108.56  3.000
 V0J  H9   C16  C21  107.52  3.000
 V0J  N10  C16  C21  113.92  3.000
 V0J  H9   C16  C20  106.41  3.000
 V0J  C21  C16  C20  110.68  3.000
 V0J  N10  C16  C20  109.43  3.000
 V0J  H11  C17  H10  107.02  3.000
 V0J  H11  C17  N10  110.95  3.000
 V0J  H10  C17  N10  111.08  3.000
 V0J  H11  C17  C22  109.45  3.000
 V0J  H10  C17  C22  107.73  3.000
 V0J  N10  C17  C22  110.49  3.000
 V0J  H12  C18  C13  120.47  3.000
 V0J  H12  C18  C12  120.52  3.000
 V0J  C13  C18  C12  119.01  3.000
 V0J  H13  C19  C15  120.51  3.000
 V0J  H13  C19  C14  120.49  3.000
 V0J  C15  C19  C14  119.00  3.000
 V0J  H15  C20  H14  107.20  3.000
 V0J  H15  C20  N23  109.92  3.000
 V0J  H14  C20  N23  111.55  3.000
 V0J  H15  C20  C16  108.09  3.000
 V0J  H14  C20  C16  110.00  3.000
 V0J  N23  C20  C16  109.99  3.000
 V0J  O25  C21  O24  127.57  3.000
 V0J  O25  C21  C16  118.43  3.000
 V0J  O24  C21  C16  114.01  3.000
 V0J  H17  C22  H16  107.79  3.000
 V0J  H17  C22  N23  109.72  3.000
 V0J  H16  C22  N23  112.03  3.000
 V0J  H17  C22  C17  108.46  3.000
 V0J  H16  C22  C17  108.84  3.000
 V0J  N23  C22  C17  109.92  3.000
 V0J  O28  C26  N27  122.42  3.000
 V0J  N27  C26  N23  116.09  3.000
 V0J  O28  C26  N23  121.49  3.000
 V0J  H19  C29  H18  106.14  3.000
 V0J  H19  C29  C31  110.16  3.000
 V0J  H18  C29  C31  109.54  3.000
 V0J  H19  C29  N27  107.86  3.000
 V0J  H18  C29  N27  110.41  3.000
 V0J  C31  C29  N27  112.52  3.000
 V0J  H21  C30  H20  106.27  3.000
 V0J  H21  C30  C32  110.44  3.000
 V0J  H20  C30  C32  108.34  3.000
 V0J  H21  C30  N27  111.78  3.000
 V0J  H20  C30  N27  106.93  3.000
 V0J  C32  C30  N27  112.76  3.000
 V0J  O11  C4   N10  120.61  3.000
 V0J  N10  C4   C1   120.20  3.000
 V0J  O11  C4   C1   119.19  3.000
 V0J  H24  C5   H23  107.90  3.000
 V0J  H24  C5   H22  107.73  3.000
 V0J  H23  C5   H22  108.12  3.000
 V0J  H24  C5   C1   109.33  3.000
 V0J  H23  C5   C1   110.86  3.000
 V0J  H22  C5   C1   112.74  3.000
 V0J  H25  C6   C12  117.82  3.000
 V0J  H25  C6   C2   120.89  3.000
 V0J  C12  C6   C2   121.29  3.000
 V0J  H26  C7   C13  118.47  3.000
 V0J  H26  C7   C2   120.07  3.000
 V0J  C13  C7   C2   121.46  3.000
 V0J  H27  C8   C14  118.30  3.000
 V0J  H27  C8   C3   120.25  3.000
 V0J  C14  C8   C3   121.45  3.000
 V0J  H28  C9   C15  118.04  3.000
 V0J  H28  C9   C3   120.73  3.000
 V0J  C15  C9   C3   121.23  3.000
 V0J  C4   N10  C17  126.98  3.000
 V0J  C17  N10  C16  115.22  3.000
 V0J  C4   N10  C16  117.79  3.000
 V0J  C26  N23  C22  123.09  3.000
 V0J  C22  N23  C20  115.14  3.000
 V0J  C26  N23  C20  117.60  3.000
 V0J  C30  N27  C29  114.77  3.000
 V0J  C29  N27  C26  118.82  3.000
 V0J  C30  N27  C26  116.13  3.000
 V0J  C34  C31  C33  118.45  3.000
 V0J  C34  C31  C29  120.98  3.000
 V0J  C33  C31  C29  120.54  3.000
 V0J  H31  C32  H30  106.69  3.000
 V0J  H31  C32  C35  109.61  3.000
 V0J  H30  C32  C35  109.28  3.000
 V0J  H31  C32  C30  108.83  3.000
 V0J  H30  C32  C30  110.35  3.000
 V0J  C35  C32  C30  111.93  3.000
 V0J  H32  C33  C36  119.06  3.000
 V0J  H32  C33  C31  120.22  3.000
 V0J  C36  C33  C31  120.71  3.000
 V0J  H33  C34  C37  119.35  3.000
 V0J  H33  C34  C31  119.68  3.000
 V0J  C37  C34  C31  120.97  3.000
 V0J  H35  C35  H34  106.08  3.000
 V0J  H35  C35  C38  109.66  3.000
 V0J  H34  C35  C38  109.49  3.000
 V0J  H35  C35  C32  109.42  3.000
 V0J  H34  C35  C32  109.41  3.000
 V0J  C38  C35  C32  112.57  3.000
 V0J  H36  C36  C39  119.69  3.000
 V0J  H36  C36  C33  119.56  3.000
 V0J  C39  C36  C33  120.74  3.000
 V0J  H37  C37  C39  120.03  3.000
 V0J  H37  C37  C34  119.43  3.000
 V0J  C39  C37  C34  120.54  3.000
 V0J  H40  C38  H39  107.53  3.000
 V0J  H40  C38  H38  107.64  3.000
 V0J  H39  C38  H38  107.64  3.000
 V0J  H40  C38  C35  111.19  3.000
 V0J  H39  C38  C35  111.12  3.000
 V0J  H38  C38  C35  111.52  3.000
 V0J  C40  C39  C37  120.78  3.000
 V0J  C40  C39  C36  120.60  3.000
 V0J  C37  C39  C36  118.59  3.000
 V0J  C39  C40  C42  119.24  3.000
 V0J  C42  C40  C41  118.30  3.000
 V0J  C39  C40  C41  122.43  3.000
 V0J  H41  N46  N49  121.05  3.000
 V0J  H41  N46  C43  129.72  3.000
 V0J  N49  N46  C43  109.20  3.000
 V0J  N50  N47  C43  106.34  3.000
 V0J  N50  N49  N46  106.26  3.000
 V0J  N49  N50  N47  111.28  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
 V0J  CONST_01  C18  C12  C6   C2      0.00   0.0  0
 V0J  CONST_02  C18  C13  C7   C2      0.00   0.0  0
 V0J  CONST_03  C19  C15  C9   C3      0.00   0.0  0
 V0J  CONST_04  C19  C14  C8   C3      0.00   0.0  0
 V0J  CONST_07  C45  C42  C40  C41     0.00   0.0  0
 V0J  CONST_08  N50  N47  C43  C41   180.00   0.0  0
 V0J  CONST_09  N49  N46  C43  C41   180.00   0.0  0
 V0J  CONST_10  C45  C48  C44  C41     0.00   0.0  0
 V0J  CONST_13  C43  C41  C40  C42   180.00   0.0  0
 V0J  CONST_14  C44  C41  C40  C42     0.00   0.0  0
 V0J  CONST_15  C44  C48  C45  C42     0.00   0.0  0
 V0J  CONST_16  N49  N50  N47  C43     0.00   0.0  0
 V0J  CONST_17  C39  C40  C41  C43     0.00   0.0  0
 V0J  CONST_18  C48  C44  C41  C43   180.00   0.0  0
 V0J  CONST_19  N50  N49  N46  C43     0.00   0.0  0
 V0J  CONST_20  C39  C40  C41  C44   180.00   0.0  0
 V0J  CONST_23  C39  C40  C42  C45   180.00   0.0  0
 V0J  CONST_24  C40  C42  C45  C48     0.00   0.0  0
 V0J  CONST_25  C40  C41  C44  C48     0.00   0.0  0
 V0J  CONST_26  C7   C13  C18  C12     0.00   0.0  0
 V0J  CONST_27  C7   C2   C6   C12     0.00   0.0  0
 V0J  CONST_28  C6   C12  C18  C13     0.00   0.0  0
 V0J  CONST_29  C6   C2   C7   C13     0.00   0.0  0
 V0J  CONST_30  C9   C3   C8   C14     0.00   0.0  0
 V0J  CONST_31  C9   C15  C19  C14     0.00   0.0  0
 V0J  CONST_32  C8   C3   C9   C15     0.00   0.0  0
 V0J  CONST_33  C8   C14  C19  C15     0.00   0.0  0
 V0J  CONST_34  C39  C36  C33  C31     0.00   0.0  0
 V0J  CONST_35  C39  C37  C34  C31     0.00   0.0  0
 V0J  CONST_36  C37  C34  C31  C33     0.00   0.0  0
 V0J  CONST_37  C37  C39  C36  C33     0.00   0.0  0
 V0J  CONST_38  C40  C39  C36  C33   180.00   0.0  0
 V0J  CONST_39  C36  C33  C31  C34     0.00   0.0  0
 V0J  CONST_40  C36  C39  C37  C34     0.00   0.0  0
 V0J  CONST_41  C40  C39  C37  C34   180.00   0.0  0
 V0J  CONST_44  N50  N47  C43  N46     0.00   0.0  0
 V0J  CONST_45  N47  N50  N49  N46     0.00   0.0  0
 V0J  CONST_46  N49  N46  C43  N47     0.00   0.0  0
 V0J  CONST_47  C12  C6   C2   C1    180.00   0.0  0
 V0J  CONST_48  C13  C7   C2   C1    180.00   0.0  0
 V0J  CONST_49  C15  C9   C3   C1    180.00   0.0  0
 V0J  CONST_50  C14  C8   C3   C1    180.00   0.0  0
 V0J  CONST_51  C36  C33  C31  C29   180.00   0.0  0
 V0J  CONST_52  C37  C34  C31  C29   180.00   0.0  0
 V0J  CONST_53  H5   C12  C6   C2    180.00   0.0  0
 V0J  CONST_54  H6   C13  C7   C2    180.00   0.0  0
 V0J  CONST_55  H8   C15  C9   C3    180.00   0.0  0
 V0J  CONST_56  H7   C14  C8   C3    180.00   0.0  0
 V0J  CONST_57  H1   C42  C40  C41   180.00   0.0  0
 V0J  CONST_58  H41  N46  C43  C41     0.00   0.0  0
 V0J  CONST_59  H4   C48  C44  C41   180.00   0.0  0
 V0J  CONST_60  H2   C44  C41  C43     0.00   0.0  0
 V0J  CONST_61  H3   C45  C48  C44   180.00   0.0  0
 V0J  CONST_62  H25  C6   C12  C18   180.00   0.0  0
 V0J  CONST_63  H26  C7   C13  C18   180.00   0.0  0
 V0J  CONST_64  H28  C9   C15  C19   180.00   0.0  0
 V0J  CONST_65  H27  C8   C14  C19   180.00   0.0  0
 V0J  CONST_66  H12  C18  C12  C6    180.00   0.0  0
 V0J  CONST_67  H13  C19  C14  C8    180.00   0.0  0
 V0J  CONST_68  H36  C36  C33  C31   180.00   0.0  0
 V0J  CONST_69  H37  C37  C34  C31   180.00   0.0  0
 V0J  CONST_70  H33  C34  C31  C33   180.00   0.0  0
 V0J  CONST_71  H32  C33  C31  C34   180.00   0.0  0
 V0J  CONST_72  C16  N10  C4   C1    180.00   0.0  0
 V0J  CONST_73  C17  N10  C4   C1      0.00   0.0  0
 V0J  CONST_74  O11  C4   N10  C16     0.00   0.0  0
 V0J  CONST_75  O11  C4   N10  C17   180.00   0.0  0
 V0J  CONST_76  O28  C26  N23  C20     0.00   0.0  0
 V0J  CONST_78  N27  C26  N23  C20   180.00   0.0  0
 V0J  CONST_81  N23  C26  N27  C30   180.00   0.0  0
 V0J  CONST_83  O28  C26  N27  C30     0.00   0.0  0
 V0J  Var_01    C22  N23  C20  C16    36.61  30.0  1
 V0J  Var_02    C22  C17  N10  C16    34.95  30.0  1
 V0J  Var_03    C20  N23  C22  C17    22.81  30.0  1
 V0J  Var_04    N23  C22  C17  N10   -61.11  30.0  1
 V0J  Var_05    C9   C3   C1   C2      4.58  30.0  2
 V0J  Var_06    C6   C2   C1   C3   -136.04  30.0  2
 V0J  Var_07    N10  C4   C1   C2    -62.11  30.0  3
 V0J  Var_08    C33  C31  C29  N27    78.67  30.0  2
 V0J  Var_09    C31  C29  N27  C26   -75.94  30.0  3
 V0J  Var_10    H22  C5   C1   C2   -176.92  30.0  3
 V0J  Var_11    C32  C30  N27  C26   -75.07  30.0  3
 V0J  Var_12    C38  C35  C32  C30   177.52  30.0  3
 V0J  Var_13    C35  C32  C30  N27  -177.81  30.0  2
 V0J  Var_14    H38  C38  C35  C32   179.72  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
 V0J  chir_01  C16  C20  N10  C21  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
 V0J  plan-1  C41  0.020
 V0J  plan-1  C43  0.020
 V0J  plan-1  N46  0.020
 V0J  plan-1  N47  0.020
 V0J  plan-1  N49  0.020
 V0J  plan-1  N50  0.020
 V0J  plan-1  H41  0.020
 V0J  plan-2  C16  0.020
 V0J  plan-2  C21  0.020
 V0J  plan-2  O24  0.020
 V0J  plan-2  O25  0.020
 V0J  plan-3  C41  0.020
 V0J  plan-3  C42  0.020
 V0J  plan-3  C43  0.020
 V0J  plan-3  C44  0.020
 V0J  plan-3  C45  0.020
 V0J  plan-3  C48  0.020
 V0J  plan-3  C39  0.020
 V0J  plan-3  C40  0.020
 V0J  plan-3  H1   0.020
 V0J  plan-3  H2   0.020
 V0J  plan-3  H3   0.020
 V0J  plan-3  H4   0.020
 V0J  plan-4  C1   0.020
 V0J  plan-4  C2   0.020
 V0J  plan-4  C12  0.020
 V0J  plan-4  C13  0.020
 V0J  plan-4  C18  0.020
 V0J  plan-4  C6   0.020
 V0J  plan-4  C7   0.020
 V0J  plan-4  H5   0.020
 V0J  plan-4  H6   0.020
 V0J  plan-4  H12  0.020
 V0J  plan-4  H25  0.020
 V0J  plan-4  H26  0.020
 V0J  plan-5  C1   0.020
 V0J  plan-5  C3   0.020
 V0J  plan-5  C14  0.020
 V0J  plan-5  C15  0.020
 V0J  plan-5  C19  0.020
 V0J  plan-5  C8   0.020
 V0J  plan-5  C9   0.020
 V0J  plan-5  H7   0.020
 V0J  plan-5  H8   0.020
 V0J  plan-5  H13  0.020
 V0J  plan-5  H27  0.020
 V0J  plan-5  H28  0.020
 V0J  plan-6  C29  0.020
 V0J  plan-6  C31  0.020
 V0J  plan-6  C33  0.020
 V0J  plan-6  C34  0.020
 V0J  plan-6  C36  0.020
 V0J  plan-6  C37  0.020
 V0J  plan-6  C39  0.020
 V0J  plan-6  C40  0.020
 V0J  plan-6  H32  0.020
 V0J  plan-6  H33  0.020
 V0J  plan-6  H36  0.020
 V0J  plan-6  H37  0.020
 V0J  plan-7  C20  0.020
 V0J  plan-7  C22  0.020
 V0J  plan-7  C26  0.020
 V0J  plan-7  C29  0.020
 V0J  plan-7  C30  0.020
 V0J  plan-7  N23  0.020
 V0J  plan-7  N27  0.020
 V0J  plan-7  O28  0.020
 V0J  plan-8  C1   0.020
 V0J  plan-8  C16  0.020
 V0J  plan-8  C17  0.020
 V0J  plan-8  C4   0.020
 V0J  plan-8  N10  0.020
 V0J  plan-8  O11  0.020

