# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  3 17:51:00 2021
#   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  91  50  .  2022-08-11  2022-11-18
;
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  -0.364  32.4011  72.4467  14.2206
 V0J  C2   C  CR6   0   0.147  32.9963  72.3303  12.8188
 V0J  C3   C  CR6   0   0.160  33.2099  71.7670  15.3379
 V0J  C41  C  CR6   0   0.025  36.2513  78.3646  24.3089
 V0J  C42  C  CR16  0  -0.299  35.7257  80.2058  22.8648
 V0J  C43  C  CR5   0   0.380  36.5395  76.9500  24.5477
 V0J  C44  C  CR16  0  -0.258  36.0855  79.1986  25.4132
 V0J  C45  C  CR16  0  -0.231  35.5496  81.0300  23.9657
 V0J  C48  C  CR16  0  -0.255  35.7389  80.5291  25.2454
 V0J  C12  C  CR16  0  -0.244  33.5967  73.2663  10.6642
 V0J  C13  C  CR16  0  -0.245  33.7332  70.9025  11.0002
 V0J  C14  C  CR16  0  -0.244  33.3632  71.2124  17.6938
 V0J  C15  C  CR16  0  -0.244  35.1312  70.5783  16.2142
 V0J  C16  C  CH1   0  -0.223  32.9666  76.0757  15.2931
 V0J  C17  C  CH2   0  -0.351  34.6572  74.4617  14.5431
 V0J  C18  C  CR16  0  -0.267  33.9013  72.0068  10.1746
 V0J  C19  C  CR16  0  -0.268  34.5932  70.6019  17.4911
 V0J  C20  C  CH2   0  -0.334  34.2159  76.9480  15.2284
 V0J  C21  C  C     0   0.563  32.4215  76.0858  16.7149
 V0J  C22  C  CH2   0  -0.292  35.4876  74.9023  15.7330
 V0J  C26  C  C     0   0.729  36.3879  77.1570  16.2093
 V0J  C29  C  CH2   0  -0.439  37.0660  75.8040  18.1889
 V0J  C30  C  CH2   0  -0.298  38.6315  77.3604  17.1016
 V0J  C4   C  C     0   0.609  32.1956  73.9138  14.6592
 V0J  C5   C  CH3   0  -0.615  31.0180  71.7701  14.1438
 V0J  C6   C  CR16  0  -0.310  33.1452  73.4243  11.9695
 V0J  C7   C  CR16  0  -0.303  33.2784  71.0637  12.2992
 V0J  C8   C  CR16  0  -0.266  32.6831  71.7854  16.6309
 V0J  C9   C  CR16  0  -0.332  34.4471  71.1550  15.1511
 V0J  N10  N  NT    0  -0.460  33.2561  74.7438  14.7949
 V0J  O11  O  O     0  -0.473  31.0780  74.3272  14.9313
 V0J  N23  N  NT    0  -0.510  35.3006  76.3368  15.9776
 V0J  O24  O  O     0  -0.446  31.7868  77.0140  17.1500
 V0J  O25  O  OH1   0  -0.569  32.7624  75.0270  17.4239
 V0J  N27  N  NT    0  -0.486  37.3402  76.6889  17.0666
 V0J  O28  O  O     0  -0.515  36.4796  78.2478  15.6599
 V0J  C31  C  CR6   0   0.146  36.8095  76.5702  19.4636
 V0J  C32  C  CH2   0  -0.408  39.6568  76.6802  16.2041
 V0J  C33  C  CR16  0  -0.281  35.6172  77.2700  19.6321
 V0J  C34  C  CR16  0  -0.292  37.7556  76.6199  20.4808
 V0J  C35  C  CH2   0  -0.427  41.0208  77.3552  16.2736
 V0J  C36  C  CR16  0  -0.282  35.3799  78.0022  20.7831
 V0J  C37  C  CR16  0  -0.280  37.5218  77.3523  21.6354
 V0J  C38  C  CH3   0  -0.659  42.0533  76.6807  15.3812
 V0J  C39  C  CR6   0   0.041  36.3293  78.0502  21.8037
 V0J  C40  C  CR6   0   0.116  36.0885  78.8684  23.0113
 V0J  N46  N  NR15  0  -0.461  37.5049  76.4886  25.3466
 V0J  N47  N  N     0  -0.317  35.8946  75.9049  24.0824
 V0J  N49  N  N     0  -0.077  37.4567  75.1697  25.3678
 V0J  N50  N  N     0  -0.150  36.4889  74.8355  24.6072
 V0J  H1   H  HCR6  0   0.266  35.6037  80.6121  21.8688
 V0J  H2   H  HCR6  0   0.273  36.2018  78.7980  26.4124
 V0J  H3   H  HCR6  0   0.269  35.2752  82.0665  23.8210
 V0J  H4   H  HCR6  0   0.270  35.6075  81.1655  26.1098
 V0J  H5   H  HCR6  0   0.258  33.7046  74.1379  10.0319
 V0J  H6   H  HCR6  0   0.257  33.9503  69.9084  10.6316
 V0J  H7   H  HCR6  0   0.255  32.9288  71.2472  18.6846
 V0J  H8   H  HCR6  0   0.255  36.0907  70.1108  16.0342
 V0J  H9   H  HCH1  0   0.314  32.2109  76.5600  14.6699
 V0J  H10  H  HCH2  0   0.298  34.8193  73.4028  14.3897
 V0J  H11  H  HCH2  0   0.269  34.9885  74.9620  13.6297
 V0J  H12  H  HCR6  0   0.257  34.2564  71.8831   9.1598
 V0J  H13  H  HCR6  0   0.255  35.1257  70.1531  18.3196
 V0J  H14  H  HCH2  0   0.267  34.4728  77.1207  14.1783
 V0J  H15  H  HCH2  0   0.287  33.9722  77.9201  15.6527
 V0J  H16  H  HCH2  0   0.249  35.1846  74.3028  16.5941
 V0J  H17  H  HCH2  0   0.268  36.5369  74.6861  15.5276
 V0J  H18  H  HCH2  0   0.279  36.2101  75.1681  17.9840
 V0J  H19  H  HCH2  0   0.271  37.9172  75.1316  18.3175
 V0J  H20  H  HCH2  0   0.241  38.9889  77.3652  18.1337
 V0J  H21  H  HCH2  0   0.249  38.5148  78.4057  16.8190
 V0J  H22  H  HCH3  0   0.243  30.4675  71.8312  15.0800
 V0J  H23  H  HCH3  0   0.242  30.4084  72.2204  13.3613
 V0J  H24  H  HCH3  0   0.241  31.1495  70.7165  13.9015
 V0J  H25  H  HCR6  0   0.259  32.9072  74.4254  12.3033
 V0J  H26  H  HCR6  0   0.269  33.1354  70.1811  12.9101
 V0J  H27  H  HCR6  0   0.251  31.7315  72.2626  16.8271
 V0J  H28  H  HCR6  0   0.269  34.9078  71.1267  14.1727
 V0J  H29  H  HOH1  0   0.483  32.4035  75.0960  18.3215
 V0J  H30  H  HCH2  0   0.219  39.2945  76.6890  15.1714
 V0J  H31  H  HCH2  0   0.216  39.7545  75.6279  16.4916
 V0J  H32  H  HCR6  0   0.244  34.8577  77.2374  18.8597
 V0J  H33  H  HCR6  0   0.258  38.6932  76.0866  20.3742
 V0J  H34  H  HCH2  0   0.216  41.3745  77.3536  17.3093
 V0J  H35  H  HCH2  0   0.216  40.9197  78.4068  15.9886
 V0J  H36  H  HCR6  0   0.257  34.4405  78.5296  20.8958
 V0J  H37  H  HCR6  0   0.255  38.2903  77.3947  22.3974
 V0J  H38  H  HCH3  0   0.227  43.0218  77.1781  15.4434
 V0J  H39  H  HCH3  0   0.217  42.1981  75.6370  15.6662
 V0J  H40  H  HCH3  0   0.217  41.7408  76.6963  14.3355
 V0J  H41  H  HNR5  0   0.452  38.2138  76.9927  25.8621

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  1.385  0.020  1.385
 V0J  C18  C13  aromatic  1.389  0.020  1.389
 V0J  C12  C6   aromatic  1.390  0.020  1.390
 V0J  C13  C7   aromatic  1.386  0.020  1.386
 V0J  C6   C2   aromatic  1.393  0.020  1.393
 V0J  C7   C2   aromatic  1.398  0.020  1.398
 V0J  C2   C1   single    1.527  0.020  1.527
 V0J  C5   C1   single    1.542  0.020  1.542
 V0J  C1   C4   single    1.545  0.020  1.545
 V0J  C1   C3   single    1.538  0.020  1.538
 V0J  O11  C4   double    1.222  0.020  1.222
 V0J  C4   N10  single    1.354  0.020  1.354
 V0J  C38  C35  single    1.522  0.020  1.522
 V0J  C20  C16  single    1.525  0.020  1.525
 V0J  C20  N23  single    1.453  0.020  1.453
 V0J  N10  C16  single    1.451  0.020  1.451
 V0J  N10  C17  single    1.451  0.020  1.451
 V0J  C9   C3   aromatic  1.393  0.020  1.393
 V0J  C9   C15  aromatic  1.389  0.020  1.389
 V0J  C3   C8   aromatic  1.396  0.020  1.396
 V0J  O28  C26  double    1.225  0.020  1.225
 V0J  C16  C21  single    1.523  0.020  1.523
 V0J  C17  C22  single    1.516  0.020  1.516
 V0J  C32  C35  single    1.524  0.020  1.524
 V0J  C32  C30  single    1.523  0.020  1.523
 V0J  N23  C26  single    1.381  0.020  1.381
 V0J  N23  C22  single    1.467  0.020  1.467
 V0J  C26  N27  single    1.364  0.020  1.364
 V0J  C15  C19  aromatic  1.386  0.020  1.386
 V0J  C8   C14  aromatic  1.386  0.020  1.386
 V0J  N27  C30  single    1.456  0.020  1.456
 V0J  N27  C29  single    1.455  0.020  1.455
 V0J  C21  O24  double    1.206  0.020  1.206
 V0J  C21  O25  single    1.319  0.020  1.319
 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  1.390  0.020  1.390
 V0J  C33  C36  aromatic  1.385  0.020  1.385
 V0J  C34  C37  aromatic  1.387  0.020  1.387
 V0J  C36  C39  aromatic  1.395  0.020  1.395
 V0J  C37  C39  aromatic  1.392  0.020  1.392
 V0J  C39  C40  single    1.478  0.020  1.478
 V0J  C42  C40  aromatic  1.394  0.020  1.394
 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  1.313  0.020  1.313
 V0J  C45  C48  aromatic  1.387  0.020  1.387
 V0J  C41  C43  single    1.463  0.020  1.463
 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  O25  H29  single    0.850  0.020  0.980
 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   108.15  3.000
 V0J  C4   C1   C3   106.46  3.000
 V0J  C5   C1   C3   108.31  3.000
 V0J  C3   C1   C2   115.35  3.000
 V0J  C4   C1   C2   112.62  3.000
 V0J  C5   C1   C2   105.69  3.000
 V0J  C7   C2   C6   117.61  3.000
 V0J  C7   C2   C1   119.27  3.000
 V0J  C6   C2   C1   122.78  3.000
 V0J  C9   C3   C8   117.72  3.000
 V0J  C8   C3   C1   117.94  3.000
 V0J  C9   C3   C1   124.33  3.000
 V0J  C40  C41  C44  120.31  3.000
 V0J  C44  C41  C43  118.20  3.000
 V0J  C40  C41  C43  121.43  3.000
 V0J  H1   C42  C40  119.09  3.000
 V0J  H1   C42  C45  119.55  3.000
 V0J  C40  C42  C45  121.34  3.000
 V0J  N47  C43  N46  106.98  3.000
 V0J  N46  C43  C41  125.03  3.000
 V0J  N47  C43  C41  127.94  3.000
 V0J  H2   C44  C48  119.61  3.000
 V0J  H2   C44  C41  119.80  3.000
 V0J  C48  C44  C41  120.57  3.000
 V0J  H3   C45  C48  120.25  3.000
 V0J  H3   C45  C42  119.71  3.000
 V0J  C48  C45  C42  120.04  3.000
 V0J  H4   C48  C45  120.55  3.000
 V0J  H4   C48  C44  119.93  3.000
 V0J  C45  C48  C44  119.52  3.000
 V0J  H5   C12  C6   119.30  3.000
 V0J  H5   C12  C18  120.25  3.000
 V0J  C6   C12  C18  120.44  3.000
 V0J  H6   C13  C7   119.47  3.000
 V0J  H6   C13  C18  120.24  3.000
 V0J  C7   C13  C18  120.29  3.000
 V0J  H7   C14  C8   119.46  3.000
 V0J  H7   C14  C19  120.23  3.000
 V0J  C8   C14  C19  120.31  3.000
 V0J  H8   C15  C9   119.24  3.000
 V0J  H8   C15  C19  120.31  3.000
 V0J  C9   C15  C19  120.44  3.000
 V0J  H9   C16  N10  110.42  3.000
 V0J  H9   C16  C21  106.39  3.000
 V0J  N10  C16  C21  113.45  3.000
 V0J  H9   C16  C20  106.78  3.000
 V0J  C21  C16  C20  109.21  3.000
 V0J  N10  C16  C20  110.30  3.000
 V0J  H11  C17  H10  106.50  3.000
 V0J  H11  C17  N10  110.41  3.000
 V0J  H10  C17  N10  111.06  3.000
 V0J  H11  C17  C22  110.90  3.000
 V0J  H10  C17  C22  108.27  3.000
 V0J  N10  C17  C22  109.64  3.000
 V0J  H12  C18  C13  120.41  3.000
 V0J  H12  C18  C12  120.50  3.000
 V0J  C13  C18  C12  119.09  3.000
 V0J  H13  C19  C15  120.48  3.000
 V0J  H13  C19  C14  120.44  3.000
 V0J  C15  C19  C14  119.08  3.000
 V0J  H15  C20  H14  106.59  3.000
 V0J  H15  C20  N23  109.99  3.000
 V0J  H14  C20  N23  112.69  3.000
 V0J  H15  C20  C16  108.12  3.000
 V0J  H14  C20  C16  108.85  3.000
 V0J  N23  C20  C16  110.43  3.000
 V0J  O25  C21  O24  124.06  3.000
 V0J  O25  C21  C16  113.83  3.000
 V0J  O24  C21  C16  122.04  3.000
 V0J  H17  C22  H16  107.85  3.000
 V0J  H17  C22  N23  110.36  3.000
 V0J  H16  C22  N23  111.71  3.000
 V0J  H17  C22  C17  108.75  3.000
 V0J  H16  C22  C17  107.89  3.000
 V0J  N23  C22  C17  110.19  3.000
 V0J  O28  C26  N27  122.36  3.000
 V0J  N27  C26  N23  116.81  3.000
 V0J  O28  C26  N23  120.83  3.000
 V0J  H19  C29  H18  106.02  3.000
 V0J  H19  C29  C31  110.21  3.000
 V0J  H18  C29  C31  108.83  3.000
 V0J  H19  C29  N27  108.56  3.000
 V0J  H18  C29  N27  111.05  3.000
 V0J  C31  C29  N27  112.01  3.000
 V0J  H21  C30  H20  106.03  3.000
 V0J  H21  C30  C32  110.36  3.000
 V0J  H20  C30  C32  109.79  3.000
 V0J  H21  C30  N27  109.96  3.000
 V0J  H20  C30  N27  108.36  3.000
 V0J  C32  C30  N27  112.14  3.000
 V0J  O11  C4   N10  119.12  3.000
 V0J  N10  C4   C1   120.44  3.000
 V0J  O11  C4   C1   120.40  3.000
 V0J  H24  C5   H23  107.92  3.000
 V0J  H24  C5   H22  107.87  3.000
 V0J  H23  C5   H22  108.16  3.000
 V0J  H24  C5   C1   109.11  3.000
 V0J  H23  C5   C1   110.89  3.000
 V0J  H22  C5   C1   112.74  3.000
 V0J  H25  C6   C12  117.80  3.000
 V0J  H25  C6   C2   121.01  3.000
 V0J  C12  C6   C2   121.19  3.000
 V0J  H26  C7   C13  118.51  3.000
 V0J  H26  C7   C2   120.14  3.000
 V0J  C13  C7   C2   121.34  3.000
 V0J  H27  C8   C14  118.33  3.000
 V0J  H27  C8   C3   120.36  3.000
 V0J  C14  C8   C3   121.31  3.000
 V0J  H28  C9   C15  118.12  3.000
 V0J  H28  C9   C3   120.73  3.000
 V0J  C15  C9   C3   121.14  3.000
 V0J  C4   N10  C17  128.31  3.000
 V0J  C17  N10  C16  115.51  3.000
 V0J  C4   N10  C16  116.16  3.000
 V0J  C26  N23  C22  120.54  3.000
 V0J  C22  N23  C20  114.86  3.000
 V0J  C26  N23  C20  115.10  3.000
 V0J  H29  O25  C21  110.18  3.000
 V0J  C30  N27  C29  115.41  3.000
 V0J  C29  N27  C26  124.18  3.000
 V0J  C30  N27  C26  118.42  3.000
 V0J  C34  C31  C33  118.43  3.000
 V0J  C34  C31  C29  121.37  3.000
 V0J  C33  C31  C29  120.18  3.000
 V0J  H31  C32  H30  106.56  3.000
 V0J  H31  C32  C35  109.50  3.000
 V0J  H30  C32  C35  109.63  3.000
 V0J  H31  C32  C30  109.54  3.000
 V0J  H30  C32  C30  109.24  3.000
 V0J  C35  C32  C30  112.20  3.000
 V0J  H32  C33  C36  119.23  3.000
 V0J  H32  C33  C31  119.91  3.000
 V0J  C36  C33  C31  120.86  3.000
 V0J  H33  C34  C37  119.17  3.000
 V0J  H33  C34  C31  119.94  3.000
 V0J  C37  C34  C31  120.88  3.000
 V0J  H35  C35  H34  106.13  3.000
 V0J  H35  C35  C38  109.62  3.000
 V0J  H34  C35  C38  109.57  3.000
 V0J  H35  C35  C32  109.34  3.000
 V0J  H34  C35  C32  109.38  3.000
 V0J  C38  C35  C32  112.59  3.000
 V0J  H36  C36  C39  119.83  3.000
 V0J  H36  C36  C33  119.51  3.000
 V0J  C39  C36  C33  120.66  3.000
 V0J  H37  C37  C39  120.21  3.000
 V0J  H37  C37  C34  119.12  3.000
 V0J  C39  C37  C34  120.65  3.000
 V0J  H40  C38  H39  107.57  3.000
 V0J  H40  C38  H38  107.60  3.000
 V0J  H39  C38  H38  107.66  3.000
 V0J  H40  C38  C35  111.17  3.000
 V0J  H39  C38  C35  111.13  3.000
 V0J  H38  C38  C35  111.52  3.000
 V0J  C40  C39  C37  121.05  3.000
 V0J  C40  C39  C36  120.39  3.000
 V0J  C37  C39  C36  118.52  3.000
 V0J  C39  C40  C42  119.19  3.000
 V0J  C42  C40  C41  118.20  3.000
 V0J  C39  C40  C41  122.58  3.000
 V0J  H41  N46  N49  121.03  3.000
 V0J  H41  N46  C43  129.76  3.000
 V0J  N49  N46  C43  109.18  3.000
 V0J  N50  N47  C43  106.28  3.000
 V0J  N50  N49  N46  106.26  3.000
 V0J  N49  N50  N47  111.31  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_82  H29  O25  C21  C16   180.00   0.0  0
 V0J  CONST_84  O28  C26  N27  C30     0.00   0.0  0
 V0J  Var_01    C22  N23  C20  C16    45.64  30.0  1
 V0J  Var_02    C22  C17  N10  C16    47.75  30.0  1
 V0J  Var_03    C20  N23  C22  C17    10.89  30.0  1
 V0J  Var_04    N23  C22  C17  N10   -58.79  30.0  1
 V0J  Var_05    C9   C3   C1   C2      4.24  30.0  2
 V0J  Var_06    C6   C2   C1   C3   -131.37  30.0  3
 V0J  Var_07    N10  C4   C1   C2    -62.99  30.0  3
 V0J  Var_08    C33  C31  C29  N27    72.63  30.0  2
 V0J  Var_09    C31  C29  N27  C26   -92.05  30.0  3
 V0J  Var_10    H22  C5   C1   C2   -177.21  30.0  3
 V0J  Var_11    C32  C30  N27  C26   -95.18  30.0  3
 V0J  Var_12    C38  C35  C32  C30   179.91  30.0  3
 V0J  Var_13    C35  C32  C30  N27  -178.18  30.0  1
 V0J  Var_14    H38  C38  C35  C32   179.94  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-2  H29  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

