# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 18:53:04 2020
#   Inital geometry file: a 186 line input string
#   Ligand name: 1-benzyl-N-(5-{5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-indol-2-yl}-6-oxo-1,6-dihydropyridin-3-yl)-1H-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CC(C)(C)COc1ccc2[nH]c(cc2c1)C3=CC(=CNC3=O)NC(=O)c4cnn(Cc5ccccc5)c4
#
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
 5CV  5CV  1-benzyl-N-(5-{5-[3-(dimethylamino)-2,2-dimethylpropoxy]-1H-indol-2-yl}-6-oxo-1,6-dihydropyridin-3-yl)-1H-pyrazole-4-carboxamide  ligand  74  40  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_5CV
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
 5CV  C4   C  CR6   0   0.224    2.5916   2.9875  -0.5242
 5CV  C5   C  CR16  0   0.009    2.5684   4.3434  -0.6002
 5CV  C8   C  CR5   0   0.390   -1.1097   2.2508  -0.5180
 5CV  C10  C  CR15  0  -0.453   -2.3702   2.6140  -0.9347
 5CV  C15  C  CR6   0   0.389   -5.1487   0.0756  -0.5022
 5CV  C22  C  CH3   0  -0.524  -10.3891  -2.8263   1.7565
 5CV  C26  C  CR5   0  -0.305    5.4721   0.8394   0.4353
 5CV  C23  C  CH3   0  -0.522   -8.4632  -4.1645   1.2850
 5CV  C18  C  CH2   0  -0.139   -7.1058  -1.2936  -0.3941
 5CV  C16  C  CR16  0  -0.470   -4.5976   1.2871  -0.8888
 5CV  C2   C  CR6   0  -0.212    0.1542   2.9700  -0.5679
 5CV  C12  C  CR56  0   0.328   -2.4421   0.4970  -0.1006
 5CV  C11  C  CR56  0   0.102   -3.2332   1.5089  -0.6839
 5CV  N21  N  NT    0  -0.406   -9.1257  -2.8993   1.0569
 5CV  C20  C  CH2   0  -0.261   -9.2284  -2.5507  -0.3535
 5CV  C19  C  CT    0  -0.125   -8.5923  -1.1995  -0.7230
 5CV  C39  C  CH3   0  -0.652   -9.2475  -0.0664   0.0652
 5CV  C40  C  CH3   0  -0.647   -8.7993  -0.9779  -2.2216
 5CV  O17  O  O2    0  -0.486   -6.4758  -0.0723  -0.7240
 5CV  C14  C  CR16  0  -0.402   -4.3451  -0.9208   0.0861
 5CV  C13  C  CR16  0  -0.300   -2.9905  -0.7173   0.2897
 5CV  N9   N  NR15  0  -0.761   -1.1609   0.9685  -0.0259
 5CV  C3   C  CR16  0  -0.196    1.3532   2.3077  -0.5226
 5CV  C1   C  CR6   0   0.521    0.1382   4.4197  -0.6805
 5CV  N6   N  NR16  0  -0.660    1.3902   4.9940  -0.6927
 5CV  N24  N  NH1   0  -0.772    3.8134   2.2942  -0.4846
 5CV  C25  C  C     0   0.488    4.1313   1.4250   0.5098
 5CV  O27  O  O     0  -0.470    3.3513   1.1442   1.4067
 5CV  C28  C  CR15  0   0.101    6.0067  -0.0145   1.3818
 5CV  C31  C  CR15  0  -0.063    6.5053   0.9821  -0.5145
 5CV  N30  N  N     0  -0.261    7.5647   0.2822  -0.1736
 5CV  N29  N  NR5   0  -0.263    7.2449  -0.3078   0.9786
 5CV  C32  C  CH2   0  -0.410    8.1895  -1.2092   1.6134
 5CV  C33  C  CR6   0   0.134    8.3299  -2.4956   0.8457
 5CV  C34  C  CR16  0  -0.290    9.3420  -2.6481  -0.0960
 5CV  C35  C  CR16  0  -0.243    9.4552  -3.8261  -0.8224
 5CV  C36  C  CR16  0  -0.261    8.5534  -4.8612  -0.6142
 5CV  C37  C  CR16  0  -0.242    7.5402  -4.7155   0.3253
 5CV  C38  C  CR16  0  -0.291    7.4304  -3.5376   1.0509
 5CV  H1   H  HCR6  0   0.325    3.4581   4.9562  -0.6072
 5CV  H2   H  HCR5  0   0.249   -2.6460   3.5499  -1.3869
 5CV  H3   H  HCH3  0   0.228  -10.2355  -2.9993   2.8233
 5CV  H4   H  HCH3  0   0.235  -10.8312  -1.8360   1.6461
 5CV  H5   H  HCH3  0   0.192  -11.1281  -3.5625   1.4030
 5CV  H6   H  HCH3  0   0.194   -9.0059  -5.0292   0.8722
 5CV  H7   H  HCH3  0   0.229   -7.4665  -4.1575   0.8414
 5CV  H8   H  HCH3  0   0.228   -8.3426  -4.3327   2.3566
 5CV  H9   H  HCH2  0   0.223   -6.9874  -1.5156   0.6730
 5CV  H10  H  HCH2  0   0.212   -6.6541  -2.1196  -0.9617
 5CV  H11  H  HCR6  0   0.247   -5.2236   2.0477  -1.3404
 5CV  H13  H  HCH2  0   0.227   -8.7537  -3.3306  -0.9602
 5CV  H14  H  HCH2  0   0.225  -10.2792  -2.5298  -0.6720
 5CV  H15  H  HCH3  0   0.232   -8.8497   0.9060  -0.2260
 5CV  H16  H  HCH3  0   0.221  -10.3243  -0.0457  -0.1171
 5CV  H17  H  HCH3  0   0.228   -9.0918  -0.1859   1.1385
 5CV  H18  H  HCH3  0   0.221   -8.3515  -1.7817  -2.8113
 5CV  H19  H  HCH3  0   0.225   -9.8643  -0.9476  -2.4618
 5CV  H20  H  HCH3  0   0.234   -8.3629  -0.0360  -2.5539
 5CV  H21  H  HCR6  0   0.271   -4.7719  -1.8657   0.3928
 5CV  H22  H  HCR6  0   0.263   -2.3868  -1.4938   0.7421
 5CV  H23  H  HNR5  0   0.408   -0.4127   0.5032   0.4600
 5CV  H24  H  HCR6  0   0.277    1.3733   1.2256  -0.5127
 5CV  H25  H  HNR6  0   0.430    1.4128   6.0026  -0.7649
 5CV  H26  H  HNH1  0   0.414    4.5192   2.5593  -1.1529
 5CV  H27  H  HCR5  0   0.307    5.5911  -0.4085   2.2949
 5CV  H28  H  HCR5  0   0.268    6.5197   1.5634  -1.4249
 5CV  H29  H  HCH2  0   0.292    9.1457  -0.6930   1.6926
 5CV  H30  H  HCH2  0   0.290    7.8291  -1.3922   2.6249
 5CV  H31  H  HCR6  0   0.256   10.0495  -1.8446  -0.2611
 5CV  H32  H  HCR6  0   0.259   10.2485  -3.9350  -1.5504
 5CV  H33  H  HCR6  0   0.259    8.6419  -5.7806  -1.1784
 5CV  H34  H  HCR6  0   0.259    6.8389  -5.5216   0.4974
 5CV  H35  H  HCR6  0   0.255    6.6434  -3.4328   1.7886
 5CV  O7   O  O     0  -0.483   -0.8594   5.1267  -0.7649

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
 5CV  C32  N29  single    1.452  0.020  1.452
 5CV  C32  C33  single    1.505  0.020  1.505
 5CV  C38  C33  aromatic  1.392  0.020  1.392
 5CV  C38  C37  aromatic  1.388  0.020  1.388
 5CV  N30  N29  aromatic  1.333  0.020  1.333
 5CV  N30  C31  aromatic  1.315  0.020  1.315
 5CV  N29  C28  aromatic  1.335  0.020  1.335
 5CV  C33  C34  aromatic  1.391  0.020  1.391
 5CV  C37  C36  aromatic  1.389  0.020  1.389
 5CV  C28  C26  aromatic  1.382  0.020  1.382
 5CV  C31  C26  aromatic  1.411  0.020  1.411
 5CV  C26  C25  single    1.465  0.020  1.465
 5CV  C34  C35  aromatic  1.389  0.020  1.389
 5CV  C36  C35  aromatic  1.388  0.020  1.388
 5CV  C25  O27  double    1.221  0.020  1.221
 5CV  C25  N24  single    1.358  0.020  1.358
 5CV  N24  C4   single    1.405  0.020  1.405
 5CV  C23  N21  single    1.446  0.020  1.446
 5CV  C4   C3   single    1.413  0.020  1.413
 5CV  C4   C5   double    1.358  0.020  1.358
 5CV  C22  N21  single    1.446  0.020  1.446
 5CV  N21  C20  single    1.456  0.020  1.456
 5CV  C3   C2   double    1.371  0.020  1.371
 5CV  C5   N6   single    1.349  0.020  1.349
 5CV  C10  C8   aromatic  1.376  0.020  1.376
 5CV  C10  C11  aromatic  1.424  0.020  1.424
 5CV  C2   C8   single    1.455  0.020  1.455
 5CV  C2   C1   single    1.454  0.020  1.454
 5CV  C16  C11  aromatic  1.397  0.020  1.397
 5CV  C16  C15  aromatic  1.386  0.020  1.386
 5CV  C8   N9   aromatic  1.374  0.020  1.374
 5CV  C11  C12  aromatic  1.411  0.020  1.411
 5CV  C18  O17  single    1.413  0.020  1.413
 5CV  C18  C19  single    1.525  0.020  1.525
 5CV  N6   C1   single    1.377  0.020  1.377
 5CV  C20  C19  single    1.539  0.020  1.539
 5CV  C1   O7   double    1.226  0.020  1.226
 5CV  O17  C15  single    1.354  0.020  1.354
 5CV  C15  C14  aromatic  1.409  0.020  1.409
 5CV  N9   C12  aromatic  1.367  0.020  1.367
 5CV  C12  C13  aromatic  1.388  0.020  1.388
 5CV  C19  C40  single    1.529  0.020  1.529
 5CV  C19  C39  single    1.528  0.020  1.528
 5CV  C14  C13  aromatic  1.385  0.020  1.385
 5CV  C5   H1   single    0.930  0.020  1.080
 5CV  C10  H2   single    0.930  0.020  1.080
 5CV  C22  H3   single    0.970  0.020  1.090
 5CV  C22  H4   single    0.970  0.020  1.090
 5CV  C22  H5   single    0.970  0.020  1.090
 5CV  C23  H6   single    0.970  0.020  1.090
 5CV  C23  H7   single    0.970  0.020  1.090
 5CV  C23  H8   single    0.970  0.020  1.090
 5CV  C18  H9   single    0.970  0.020  1.090
 5CV  C18  H10  single    0.970  0.020  1.090
 5CV  C16  H11  single    0.930  0.020  1.080
 5CV  C20  H13  single    0.970  0.020  1.090
 5CV  C20  H14  single    0.970  0.020  1.090
 5CV  C39  H15  single    0.970  0.020  1.090
 5CV  C39  H16  single    0.970  0.020  1.090
 5CV  C39  H17  single    0.970  0.020  1.090
 5CV  C40  H18  single    0.970  0.020  1.090
 5CV  C40  H19  single    0.970  0.020  1.090
 5CV  C40  H20  single    0.970  0.020  1.090
 5CV  C14  H21  single    0.930  0.020  1.080
 5CV  C13  H22  single    0.930  0.020  1.080
 5CV  N9   H23  single    0.860  0.020  1.020
 5CV  C3   H24  single    0.930  0.020  1.080
 5CV  N6   H25  single    0.860  0.020  1.020
 5CV  N24  H26  single    0.860  0.020  1.020
 5CV  C28  H27  single    0.930  0.020  1.080
 5CV  C31  H28  single    0.930  0.020  1.080
 5CV  C32  H29  single    0.970  0.020  1.090
 5CV  C32  H30  single    0.970  0.020  1.090
 5CV  C34  H31  single    0.930  0.020  1.080
 5CV  C35  H32  single    0.930  0.020  1.080
 5CV  C36  H33  single    0.930  0.020  1.080
 5CV  C37  H34  single    0.930  0.020  1.080
 5CV  C38  H35  single    0.930  0.020  1.080

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
 5CV  N24  C4   C3   121.65  3.000
 5CV  C3   C4   C5   117.74  3.000
 5CV  N24  C4   C5   120.59  3.000
 5CV  H1   C5   N6   116.44  3.000
 5CV  H1   C5   C4   123.54  3.000
 5CV  N6   C5   C4   120.02  3.000
 5CV  N9   C8   C2   120.39  3.000
 5CV  N9   C8   C10  108.69  3.000
 5CV  C2   C8   C10  130.89  3.000
 5CV  H2   C10  C11  126.43  3.000
 5CV  H2   C10  C8   126.29  3.000
 5CV  C11  C10  C8   107.27  3.000
 5CV  C14  C15  O17  123.39  3.000
 5CV  C14  C15  C16  120.53  3.000
 5CV  O17  C15  C16  116.08  3.000
 5CV  H5   C22  H4   107.62  3.000
 5CV  H5   C22  H3   107.59  3.000
 5CV  H4   C22  H3   107.46  3.000
 5CV  H5   C22  N21  113.40  3.000
 5CV  H4   C22  N21  110.56  3.000
 5CV  H3   C22  N21  109.99  3.000
 5CV  C31  C26  C28  103.91  3.000
 5CV  C31  C26  C25  131.62  3.000
 5CV  C28  C26  C25  124.47  3.000
 5CV  H8   C23  H7   107.41  3.000
 5CV  H8   C23  H6   107.55  3.000
 5CV  H7   C23  H6   107.63  3.000
 5CV  H8   C23  N21  109.89  3.000
 5CV  H7   C23  N21  110.41  3.000
 5CV  H6   C23  N21  113.71  3.000
 5CV  H10  C18  H9   107.82  3.000
 5CV  H10  C18  O17  110.22  3.000
 5CV  H9   C18  O17  110.74  3.000
 5CV  H10  C18  C19  109.60  3.000
 5CV  H9   C18  C19  109.12  3.000
 5CV  O17  C18  C19  109.32  3.000
 5CV  H11  C16  C11  120.91  3.000
 5CV  H11  C16  C15  120.00  3.000
 5CV  C11  C16  C15  119.08  3.000
 5CV  C1   C2   C3   119.60  3.000
 5CV  C1   C2   C8   119.07  3.000
 5CV  C3   C2   C8   121.33  3.000
 5CV  N9   C12  C13  131.03  3.000
 5CV  C13  C12  C11  121.47  3.000
 5CV  N9   C12  C11  107.50  3.000
 5CV  C12  C11  C16  119.63  3.000
 5CV  C12  C11  C10  106.83  3.000
 5CV  C16  C11  C10  133.54  3.000
 5CV  C20  N21  C23  113.23  3.000
 5CV  C20  N21  C22  113.25  3.000
 5CV  C23  N21  C22  111.60  3.000
 5CV  H14  C20  H13  105.51  3.000
 5CV  H14  C20  C19  108.02  3.000
 5CV  H13  C20  C19  108.23  3.000
 5CV  H14  C20  N21  110.67  3.000
 5CV  H13  C20  N21  109.58  3.000
 5CV  C19  C20  N21  114.43  3.000
 5CV  C40  C19  C39  109.88  3.000
 5CV  C39  C19  C20  110.50  3.000
 5CV  C40  C19  C20  107.86  3.000
 5CV  C39  C19  C18  110.64  3.000
 5CV  C40  C19  C18  110.62  3.000
 5CV  C20  C19  C18  107.28  3.000
 5CV  H17  C39  H16  107.87  3.000
 5CV  H17  C39  H15  107.97  3.000
 5CV  H16  C39  H15  107.35  3.000
 5CV  H17  C39  C19  111.41  3.000
 5CV  H16  C39  C19  110.53  3.000
 5CV  H15  C39  C19  111.54  3.000
 5CV  H20  C40  H19  107.42  3.000
 5CV  H20  C40  H18  107.88  3.000
 5CV  H19  C40  H18  107.53  3.000
 5CV  H20  C40  C19  111.71  3.000
 5CV  H19  C40  C19  110.58  3.000
 5CV  H18  C40  C19  111.52  3.000
 5CV  C18  O17  C15  119.55  3.000
 5CV  H21  C14  C13  118.22  3.000
 5CV  H21  C14  C15  120.75  3.000
 5CV  C13  C14  C15  121.02  3.000
 5CV  H22  C13  C14  120.10  3.000
 5CV  H22  C13  C12  121.64  3.000
 5CV  C14  C13  C12  118.27  3.000
 5CV  H23  N9   C12  124.31  3.000
 5CV  H23  N9   C8   125.21  3.000
 5CV  C12  N9   C8   109.70  3.000
 5CV  H24  C3   C2   119.98  3.000
 5CV  H24  C3   C4   117.70  3.000
 5CV  C2   C3   C4   122.30  3.000
 5CV  N6   C1   O7   119.91  3.000
 5CV  O7   C1   C2   126.11  3.000
 5CV  N6   C1   C2   113.97  3.000
 5CV  H25  N6   C1   115.89  3.000
 5CV  H25  N6   C5   117.80  3.000
 5CV  C1   N6   C5   126.30  3.000
 5CV  H26  N24  C25  119.34  3.000
 5CV  H26  N24  C4   117.43  3.000
 5CV  C25  N24  C4   122.66  3.000
 5CV  O27  C25  N24  122.36  3.000
 5CV  N24  C25  C26  115.64  3.000
 5CV  O27  C25  C26  122.00  3.000
 5CV  H27  C28  N29  122.22  3.000
 5CV  H27  C28  C26  131.06  3.000
 5CV  N29  C28  C26  106.72  3.000
 5CV  H28  C31  N30  119.62  3.000
 5CV  H28  C31  C26  129.17  3.000
 5CV  N30  C31  C26  111.21  3.000
 5CV  N29  N30  C31  105.45  3.000
 5CV  C32  N29  N30  119.77  3.000
 5CV  N30  N29  C28  112.72  3.000
 5CV  C32  N29  C28  127.44  3.000
 5CV  H30  C32  H29  107.61  3.000
 5CV  H30  C32  C33  111.17  3.000
 5CV  H29  C32  C33  111.12  3.000
 5CV  H30  C32  N29  107.16  3.000
 5CV  H29  C32  N29  107.98  3.000
 5CV  C33  C32  N29  111.62  3.000
 5CV  C38  C33  C34  119.22  3.000
 5CV  C34  C33  C32  120.47  3.000
 5CV  C38  C33  C32  120.30  3.000
 5CV  H31  C34  C35  119.75  3.000
 5CV  H31  C34  C33  119.81  3.000
 5CV  C35  C34  C33  120.43  3.000
 5CV  H32  C35  C36  120.13  3.000
 5CV  H32  C35  C34  119.80  3.000
 5CV  C36  C35  C34  120.07  3.000
 5CV  H33  C36  C37  120.08  3.000
 5CV  H33  C36  C35  120.13  3.000
 5CV  C37  C36  C35  119.79  3.000
 5CV  H34  C37  C38  119.85  3.000
 5CV  H34  C37  C36  120.14  3.000
 5CV  C38  C37  C36  120.02  3.000
 5CV  H35  C38  C37  119.70  3.000
 5CV  H35  C38  C33  119.82  3.000
 5CV  C37  C38  C33  120.48  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
 5CV  CONST_01  C16  C11  C10  C8    180.00   0.0  0
 5CV  CONST_02  C12  C11  C10  C8      0.00   0.0  0
 5CV  CONST_03  C11  C12  N9   C8      0.00   0.0  0
 5CV  CONST_04  C13  C12  N9   C8    180.00   0.0  0
 5CV  CONST_05  C12  N9   C8   C10     0.00   0.0  0
 5CV  CONST_06  C15  C16  C11  C10   180.00   0.0  0
 5CV  CONST_07  N9   C12  C11  C10     0.00   0.0  0
 5CV  CONST_08  C13  C12  C11  C10   180.00   0.0  0
 5CV  CONST_09  C12  C11  C16  C15     0.00   0.0  0
 5CV  CONST_10  C12  C13  C14  C15     0.00   0.0  0
 5CV  CONST_11  N30  N29  C28  C26     0.00   0.0  0
 5CV  CONST_12  N29  N30  C31  C26     0.00   0.0  0
 5CV  CONST_13  N9   C12  C11  C16   180.00   0.0  0
 5CV  CONST_14  C13  C12  C11  C16     0.00   0.0  0
 5CV  CONST_15  C13  C14  C15  C16     0.00   0.0  0
 5CV  CONST_16  N9   C8   C10  C11     0.00   0.0  0
 5CV  CONST_17  C14  C15  C16  C11     0.00   0.0  0
 5CV  CONST_18  C14  C13  C12  C11     0.00   0.0  0
 5CV  CONST_19  N9   C12  C13  C14   180.00   0.0  0
 5CV  CONST_20  C31  N30  N29  C28     0.00   0.0  0
 5CV  CONST_21  N30  C31  C26  C28     0.00   0.0  0
 5CV  CONST_22  N29  C28  C26  C31     0.00   0.0  0
 5CV  CONST_23  C36  C37  C38  C33     0.00   0.0  0
 5CV  CONST_24  C36  C35  C34  C33     0.00   0.0  0
 5CV  CONST_25  C37  C38  C33  C34     0.00   0.0  0
 5CV  CONST_26  C37  C36  C35  C34     0.00   0.0  0
 5CV  CONST_27  C38  C33  C34  C35     0.00   0.0  0
 5CV  CONST_28  C38  C37  C36  C35     0.00   0.0  0
 5CV  CONST_29  C11  C10  C8   C2    180.00   0.0  0
 5CV  CONST_30  C12  N9   C8   C2    180.00   0.0  0
 5CV  CONST_31  C2   C1   N6   C5      0.00   0.0  0
 5CV  CONST_32  C32  N29  C28  C26   180.00   0.0  0
 5CV  CONST_33  O17  C15  C16  C11   180.00   0.0  0
 5CV  CONST_34  C13  C14  C15  O17   180.00   0.0  0
 5CV  CONST_35  N29  C28  C26  C25   180.00   0.0  0
 5CV  CONST_36  N30  C31  C26  C25   180.00   0.0  0
 5CV  CONST_37  C32  N29  N30  C31   180.00   0.0  0
 5CV  CONST_38  C37  C38  C33  C32   180.00   0.0  0
 5CV  CONST_39  C35  C34  C33  C32   180.00   0.0  0
 5CV  CONST_40  O7   C1   N6   C5    180.00   0.0  0
 5CV  CONST_41  H23  N9   C8   C10   180.00   0.0  0
 5CV  CONST_42  H11  C16  C11  C10     0.00   0.0  0
 5CV  CONST_43  H22  C13  C14  C15   180.00   0.0  0
 5CV  CONST_44  H2   C10  C11  C16     0.00   0.0  0
 5CV  CONST_45  H21  C14  C15  C16   180.00   0.0  0
 5CV  CONST_46  H28  C31  C26  C28   180.00   0.0  0
 5CV  CONST_47  H27  C28  C26  C31   180.00   0.0  0
 5CV  CONST_48  H34  C37  C38  C33   180.00   0.0  0
 5CV  CONST_49  H32  C35  C34  C33   180.00   0.0  0
 5CV  CONST_50  H35  C38  C33  C34   180.00   0.0  0
 5CV  CONST_51  H33  C36  C35  C34   180.00   0.0  0
 5CV  CONST_52  H31  C34  C35  C36   180.00   0.0  0
 5CV  CONST_53  H25  N6   C1   C2    180.00   0.0  0
 5CV  CONST_54  C26  C25  N24  C4    180.00   0.0  0
 5CV  CONST_55  O27  C25  N24  C4      0.00   0.0  0
 5CV  CONST_56  H26  N24  C25  C26     0.00   0.0  0
 5CV  Var_01    C3   C2   C8   C10  -157.92  30.0  3
 5CV  Var_02    C33  C32  N29  C28   106.09  30.0  2
 5CV  Var_03    C38  C33  C32  N29   -84.49  30.0  2
 5CV  Var_04    C25  N24  C4   C5    124.36  30.0  2
 5CV  Var_05    C16  C15  O17  C18   178.15  30.0  2
 5CV  Var_06    C28  C26  C25  N24   176.80  30.0  2
 5CV  Var_07    C19  C18  O17  C15   179.36  30.0  2
 5CV  Var_08    C19  C20  N21  C22   108.82  30.0  3
 5CV  Var_09    N21  C20  C19  C18    61.48  30.0  2
 5CV  Var_10    O17  C18  C19  C20   179.73  30.0  1
 5CV  Var_11    H6   C23  N21  C22    65.16  30.0  3
 5CV  Var_12    H3   C22  N21  C23    56.44  30.0  3
 5CV  Var_13    H18  C40  C19  C18    58.30  30.0  3
 5CV  Var_14    H15  C39  C19  C18    64.68  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
 5CV  plan-1  C26  0.020
 5CV  plan-1  C25  0.020
 5CV  plan-1  C28  0.020
 5CV  plan-1  C31  0.020
 5CV  plan-1  N30  0.020
 5CV  plan-1  N29  0.020
 5CV  plan-1  C32  0.020
 5CV  plan-1  H27  0.020
 5CV  plan-1  H28  0.020
 5CV  plan-2  C4   0.020
 5CV  plan-2  C5   0.020
 5CV  plan-2  C8   0.020
 5CV  plan-2  C2   0.020
 5CV  plan-2  C3   0.020
 5CV  plan-2  C1   0.020
 5CV  plan-2  N6   0.020
 5CV  plan-2  N24  0.020
 5CV  plan-2  H1   0.020
 5CV  plan-2  H24  0.020
 5CV  plan-2  H25  0.020
 5CV  plan-2  O7   0.020
 5CV  plan-3  C32  0.020
 5CV  plan-3  C33  0.020
 5CV  plan-3  C34  0.020
 5CV  plan-3  C35  0.020
 5CV  plan-3  C36  0.020
 5CV  plan-3  C37  0.020
 5CV  plan-3  C38  0.020
 5CV  plan-3  H31  0.020
 5CV  plan-3  H32  0.020
 5CV  plan-3  H33  0.020
 5CV  plan-3  H34  0.020
 5CV  plan-3  H35  0.020
 5CV  plan-4  C8   0.020
 5CV  plan-4  C10  0.020
 5CV  plan-4  C15  0.020
 5CV  plan-4  C16  0.020
 5CV  plan-4  C2   0.020
 5CV  plan-4  C12  0.020
 5CV  plan-4  C11  0.020
 5CV  plan-4  O17  0.020
 5CV  plan-4  C14  0.020
 5CV  plan-4  C13  0.020
 5CV  plan-4  N9   0.020
 5CV  plan-4  H2   0.020
 5CV  plan-4  H11  0.020
 5CV  plan-4  H21  0.020
 5CV  plan-4  H22  0.020
 5CV  plan-4  H23  0.020
 5CV  plan-5  C4   0.020
 5CV  plan-5  C26  0.020
 5CV  plan-5  N24  0.020
 5CV  plan-5  C25  0.020
 5CV  plan-5  O27  0.020
 5CV  plan-5  H26  0.020

