# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 22:06:24 2021
#   Inital geometry file: a 178 line input string
#   Ligand name: N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)-4-{[4-(dimethylamino)butanoyl]amino}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)CCCC(=O)Nc1ccc(cc1)C(=O)Nc2cccc(Nc3ncc(Cl)c(n3)c4c[nH]c5ccccc45)c2
#
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
 V0G  V0G  N-(3-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}phenyl)-4-{[4-(dimethylamino)butanoyl]amino}benzamide  ligand  71  41  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V0G
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
 V0G  C13   C   CR16  0  -0.255  119.7228  97.9043  79.6907
 V0G  C15   C   CR6   0   0.382  120.5319  98.0246  77.4285
 V0G  C17   C   C     0   0.555  122.7871  98.6559  76.5742
 V0G  C20   C   CH2   0  -0.312  125.3890  97.0848  75.8005
 V0G  C22   C   CH3   0  -0.517  125.2081  95.9936  73.6347
 V0G  C26   C   CR16  0  -0.284  118.2705  97.3047  77.8909
 V0G  C28   C   CR16  0  -0.338  114.9759  96.2970  81.8754
 V0G  C02   C   CR6   0  -0.217  109.8939  90.7180  80.7985
 V0G  C03   C   CR16  0   0.013  110.4126  90.8410  79.5196
 V0G  C05   C   CR6   0   0.593  111.7900  92.4790  80.2117
 V0G  C07   C   CR6   0   0.393  113.4578  94.3131  80.5890
 V0G  C08   C   CR16  0  -0.480  114.6017  94.8434  79.9924
 V0G  C09   C   CR6   0   0.408  115.3627  95.8281  80.6182
 V0G  C12   C   CR6   0  -0.060  118.4802  97.4456  79.2628
 V0G  C14   C   CR16  0  -0.303  120.7446  98.1850  78.8004
 V0G  C18   C   CH2   0  -0.600  123.5159  98.8080  75.2578
 V0G  C19   C   CH2   0  -0.444  125.0055  98.4976  75.3448
 V0G  C23   C   CH3   0  -0.518  123.5597  95.5055  75.3194
 V0G  C25   C   CR16  0  -0.336  119.2762  97.5914  76.9906
 V0G  C29   C   CR16  0  -0.238  113.8344  95.7645  82.4548
 V0G  C30   C   CR16  0  -0.322  113.0658  94.7883  81.8422
 V0G  C32   C   CR6   0   0.353  110.4009  91.5648  81.7916
 V0G  C33   C   CR5   0  -0.064  109.9900  91.5698  83.1827
 V0G  C34   C   CR15  0  -0.038  108.7541  91.2463  83.7013
 V0G  C36   C   CR56  0   0.353  109.9823  91.8748  85.4487
 V0G  C37   C   CR16  0  -0.299  110.4361  92.1689  86.7316
 V0G  C38   C   CR16  0  -0.282  111.7469  92.5839  86.8595
 V0G  C39   C   CR16  0  -0.262  112.5828  92.6924  85.7374
 V0G  C40   C   CR16  0  -0.366  112.1252  92.3973  84.4676
 V0G  C41   C   CR56  0   0.065  110.7969  91.9864  84.3043
 V0G  N04   N   N     0  -0.458  111.3484  91.7128  79.2072
 V0G  N10   N   NH1   0  -0.770  116.4819  96.2786  79.9122
 V0G  N16   N   NH1   0  -0.749  121.4876  98.2631  76.4464
 V0G  N21   N   NT    0  -0.398  124.9047  95.9489  75.0431
 V0G  N31   N   N     0  -0.499  111.3596  92.4337  81.4605
 V0G  N35   N   NR15  0  -0.676  108.7528  91.4353  85.0370
 V0G  O24   O   O     0  -0.459  123.3170  98.8905  77.6439
 V0G  O27   O   O     0  -0.462  117.4806  97.6893  81.3916
 V0G  H1    H   HCR6  0   0.264  119.9101  98.0377  80.7477
 V0G  H2    H   HCH2  0   0.229  125.0916  96.9407  76.8418
 V0G  H3    H   HCH2  0   0.231  126.4839  97.0439  75.7957
 V0G  H4    H   HCH3  0   0.230  126.2586  96.2512  73.4862
 V0G  H5    H   HCH3  0   0.230  125.0410  95.0113  73.1870
 V0G  H6    H   HCH3  0   0.193  124.6050  96.7168  73.0643
 V0G  H7    H   HCR6  0   0.265  117.3121  96.9953  77.4929
 V0G  H8    H   HCR6  0   0.277  115.5407  97.0509  82.3957
 V0G  H9    H   HCR6  0   0.293  110.0523  90.1971  78.7244
 V0G  H10   H   HCR6  0   0.280  114.9027  94.4780  79.0160
 V0G  H11   H   HCR6  0   0.287  121.6931  98.5245  79.1802
 V0G  H12   H   HCH2  0   0.295  123.3894  99.8516  74.9493
 V0G  H13   H   HCH2  0   0.256  123.0437  98.2138  74.4733
 V0G  H14   H   HCH2  0   0.239  125.4397  98.6980  74.3624
 V0G  H15   H   HCH2  0   0.235  125.4837  99.2029  76.0284
 V0G  H16   H   HCH3  0   0.233  123.4329  94.4767  74.9730
 V0G  H17   H   HCH3  0   0.230  123.3759  95.5113  76.3946
 V0G  H18   H   HCH3  0   0.185  122.7641  96.0964  74.8428
 V0G  H19   H   HCR6  0   0.280  119.0847  97.4791  75.9302
 V0G  H20   H   HCR6  0   0.258  113.5298  96.1277  83.4280
 V0G  H21   H   HCR6  0   0.286  112.1866  94.4049  82.3310
 V0G  H22   H   HCR5  0   0.294  107.8541  90.9267  83.2052
 V0G  H23   H   HCR6  0   0.265  109.7872  92.0717  87.5925
 V0G  H24   H   HCR6  0   0.254  112.1369  92.8240  87.8398
 V0G  H25   H   HCR6  0   0.249  113.6075  93.0140  85.8717
 V0G  H26   H   HCR6  0   0.253  112.7829  92.4846  83.6156
 V0G  H27   H   HNH1  0   0.411  113.0664  93.2449  78.8958
 V0G  H28   H   HNH1  0   0.423  116.6169  95.8294  79.0201
 V0G  H29   H   HNH1  0   0.418  121.1690  98.1055  75.5023
 V0G  H31   H   HNR5  0   0.420  107.9592  91.2707  85.6349
 V0G  C11   C   C     0   0.532  117.4399  97.1638  80.2918
 V0G  N06   N   NH1   0  -0.780  112.7690  93.3551  79.8535
 V0G  CL01  CL  CL    0  -0.123  108.7057  89.5012  81.0891

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
 V0G  C23  N21   single    1.443  0.020  1.443
 V0G  C18  C19   single    1.524  0.020  1.524
 V0G  C18  C17   single    1.512  0.020  1.512
 V0G  N21  C20   single    1.449  0.020  1.449
 V0G  N21  C22   single    1.441  0.020  1.441
 V0G  C19  C20   single    1.533  0.020  1.533
 V0G  C17  N16   single    1.363  0.020  1.363
 V0G  C17  O24   double    1.217  0.020  1.217
 V0G  N16  C15   single    1.391  0.020  1.391
 V0G  C25  C15   aromatic  1.399  0.020  1.399
 V0G  C25  C26   aromatic  1.380  0.020  1.380
 V0G  C15  C14   aromatic  1.398  0.020  1.398
 V0G  C26  C12   aromatic  1.395  0.020  1.395
 V0G  C14  C13   aromatic  1.384  0.020  1.384
 V0G  C12  C13   aromatic  1.392  0.020  1.392
 V0G  C12  C11   single    1.490  0.020  1.490
 V0G  N10  C11   single    1.358  0.020  1.358
 V0G  N10  C09   single    1.398  0.020  1.398
 V0G  C11  O27   double    1.220  0.020  1.220
 V0G  C08  C09   aromatic  1.393  0.020  1.393
 V0G  C08  C07   aromatic  1.395  0.020  1.395
 V0G  N04  C03   aromatic  1.317  0.020  1.317
 V0G  N04  C05   aromatic  1.338  0.020  1.338
 V0G  N06  C07   single    1.390  0.020  1.390
 V0G  N06  C05   single    1.362  0.020  1.362
 V0G  C09  C28   aromatic  1.396  0.020  1.396
 V0G  C03  C02   aromatic  1.386  0.020  1.386
 V0G  C07  C30   aromatic  1.396  0.020  1.396
 V0G  C05  N31   aromatic  1.322  0.020  1.322
 V0G  C28  C29   aromatic  1.386  0.020  1.386
 V0G  C02  CL01  single    1.725  0.020  1.725
 V0G  C02  C32   aromatic  1.400  0.020  1.400
 V0G  C30  C29   aromatic  1.385  0.020  1.385
 V0G  N31  C32   aromatic  1.336  0.020  1.336
 V0G  C32  C33   single    1.450  0.020  1.450
 V0G  C33  C41   aromatic  1.443  0.020  1.443
 V0G  C33  C34   aromatic  1.379  0.020  1.379
 V0G  C40  C41   aromatic  1.400  0.020  1.400
 V0G  C40  C39   aromatic  1.382  0.020  1.382
 V0G  C41  C36   aromatic  1.409  0.020  1.409
 V0G  C34  N35   aromatic  1.349  0.020  1.349
 V0G  C39  C38   aromatic  1.403  0.020  1.403
 V0G  C36  N35   aromatic  1.369  0.020  1.369
 V0G  C36  C37   aromatic  1.392  0.020  1.392
 V0G  C38  C37   aromatic  1.381  0.020  1.381
 V0G  C13  H1    single    0.930  0.020  1.080
 V0G  C20  H2    single    0.970  0.020  1.090
 V0G  C20  H3    single    0.970  0.020  1.090
 V0G  C22  H4    single    0.970  0.020  1.090
 V0G  C22  H5    single    0.970  0.020  1.090
 V0G  C22  H6    single    0.970  0.020  1.090
 V0G  C26  H7    single    0.930  0.020  1.080
 V0G  C28  H8    single    0.930  0.020  1.080
 V0G  C03  H9    single    0.930  0.020  1.080
 V0G  C08  H10   single    0.930  0.020  1.080
 V0G  C14  H11   single    0.930  0.020  1.080
 V0G  C18  H12   single    0.970  0.020  1.090
 V0G  C18  H13   single    0.970  0.020  1.090
 V0G  C19  H14   single    0.970  0.020  1.090
 V0G  C19  H15   single    0.970  0.020  1.090
 V0G  C23  H16   single    0.970  0.020  1.090
 V0G  C23  H17   single    0.970  0.020  1.090
 V0G  C23  H18   single    0.970  0.020  1.090
 V0G  C25  H19   single    0.930  0.020  1.080
 V0G  C29  H20   single    0.930  0.020  1.080
 V0G  C30  H21   single    0.930  0.020  1.080
 V0G  C34  H22   single    0.930  0.020  1.080
 V0G  C37  H23   single    0.930  0.020  1.080
 V0G  C38  H24   single    0.930  0.020  1.080
 V0G  C39  H25   single    0.930  0.020  1.080
 V0G  C40  H26   single    0.930  0.020  1.080
 V0G  N06  H27   single    0.860  0.020  1.020
 V0G  N10  H28   single    0.860  0.020  1.020
 V0G  N16  H29   single    0.860  0.020  1.020
 V0G  N35  H31   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
 V0G  H1    C13  C14  118.40  3.000
 V0G  H1    C13  C12  119.71  3.000
 V0G  C14   C13  C12  121.88  3.000
 V0G  N16   C15  C25  116.68  3.000
 V0G  C25   C15  C14  118.66  3.000
 V0G  N16   C15  C14  124.67  3.000
 V0G  O24   C17  N16  123.58  3.000
 V0G  O24   C17  C18  122.41  3.000
 V0G  N16   C17  C18  114.00  3.000
 V0G  H3    C20  H2   105.74  3.000
 V0G  H3    C20  N21  107.61  3.000
 V0G  H2    C20  N21  107.70  3.000
 V0G  H3    C20  C19  106.44  3.000
 V0G  H2    C20  C19  109.68  3.000
 V0G  N21   C20  C19  118.91  3.000
 V0G  H6    C22  H5   107.13  3.000
 V0G  H6    C22  H4   107.55  3.000
 V0G  H5    C22  H4   107.68  3.000
 V0G  H6    C22  N21  114.28  3.000
 V0G  H5    C22  N21  109.90  3.000
 V0G  H4    C22  N21  110.04  3.000
 V0G  H7    C26  C25  117.68  3.000
 V0G  H7    C26  C12  121.56  3.000
 V0G  C25   C26  C12  120.73  3.000
 V0G  H8    C28  C29  119.94  3.000
 V0G  H8    C28  C09  121.68  3.000
 V0G  C29   C28  C09  118.38  3.000
 V0G  CL01  C02  C32  123.81  3.000
 V0G  C32   C02  C03  117.74  3.000
 V0G  CL01  C02  C03  118.42  3.000
 V0G  H9    C03  N04  117.08  3.000
 V0G  H9    C03  C02  119.97  3.000
 V0G  N04   C03  C02  122.95  3.000
 V0G  N31   C05  N06  120.31  3.000
 V0G  N31   C05  N04  125.60  3.000
 V0G  N06   C05  N04  114.09  3.000
 V0G  N06   C07  C30  124.76  3.000
 V0G  C30   C07  C08  118.99  3.000
 V0G  N06   C07  C08  116.23  3.000
 V0G  H10   C08  C09  119.39  3.000
 V0G  H10   C08  C07  118.97  3.000
 V0G  C09   C08  C07  121.64  3.000
 V0G  N10   C09  C08  115.99  3.000
 V0G  C08   C09  C28  119.37  3.000
 V0G  N10   C09  C28  124.63  3.000
 V0G  C11   C12  C26  123.72  3.000
 V0G  C11   C12  C13  118.24  3.000
 V0G  C26   C12  C13  118.02  3.000
 V0G  H11   C14  C15  121.10  3.000
 V0G  H11   C14  C13  119.18  3.000
 V0G  C15   C14  C13  119.72  3.000
 V0G  H13   C18  H12  105.44  3.000
 V0G  H13   C18  C19  110.67  3.000
 V0G  H12   C18  C19  108.84  3.000
 V0G  H13   C18  C17  111.24  3.000
 V0G  H12   C18  C17  106.58  3.000
 V0G  C19   C18  C17  113.63  3.000
 V0G  H15   C19  H14  105.68  3.000
 V0G  H15   C19  C18  109.39  3.000
 V0G  H14   C19  C18  107.45  3.000
 V0G  H15   C19  C20  107.42  3.000
 V0G  H14   C19  C20  109.68  3.000
 V0G  C18   C19  C20  116.69  3.000
 V0G  H18   C23  H17  107.61  3.000
 V0G  H18   C23  H16  106.54  3.000
 V0G  H17   C23  H16  107.33  3.000
 V0G  H18   C23  N21  115.23  3.000
 V0G  H17   C23  N21  110.13  3.000
 V0G  H16   C23  N21  109.68  3.000
 V0G  H19   C25  C26  119.22  3.000
 V0G  H19   C25  C15  119.82  3.000
 V0G  C26   C25  C15  120.96  3.000
 V0G  H20   C29  C30  118.55  3.000
 V0G  H20   C29  C28  118.59  3.000
 V0G  C30   C29  C28  122.86  3.000
 V0G  H21   C30  C29  120.22  3.000
 V0G  H21   C30  C07  121.04  3.000
 V0G  C29   C30  C07  118.75  3.000
 V0G  N31   C32  C33  116.03  3.000
 V0G  C33   C32  C02  125.43  3.000
 V0G  N31   C32  C02  118.53  3.000
 V0G  C41   C33  C34  106.05  3.000
 V0G  C34   C33  C32  127.87  3.000
 V0G  C41   C33  C32  126.02  3.000
 V0G  H22   C34  N35  119.82  3.000
 V0G  H22   C34  C33  130.23  3.000
 V0G  N35   C34  C33  109.90  3.000
 V0G  N35   C36  C41  107.48  3.000
 V0G  N35   C36  C37  129.62  3.000
 V0G  C41   C36  C37  122.90  3.000
 V0G  H23   C37  C38  121.49  3.000
 V0G  H23   C37  C36  121.23  3.000
 V0G  C38   C37  C36  117.28  3.000
 V0G  H24   C38  C39  119.51  3.000
 V0G  H24   C38  C37  119.52  3.000
 V0G  C39   C38  C37  120.97  3.000
 V0G  H25   C39  C40  119.42  3.000
 V0G  H25   C39  C38  119.18  3.000
 V0G  C40   C39  C38  121.40  3.000
 V0G  H26   C40  C41  120.63  3.000
 V0G  H26   C40  C39  120.41  3.000
 V0G  C41   C40  C39  118.96  3.000
 V0G  C40   C41  C36  118.49  3.000
 V0G  C36   C41  C33  106.57  3.000
 V0G  C40   C41  C33  134.90  3.000
 V0G  C05   N04  C03  115.82  3.000
 V0G  H28   N10  C11  116.32  3.000
 V0G  H28   N10  C09  114.24  3.000
 V0G  C11   N10  C09  129.31  3.000
 V0G  H29   N16  C17  115.70  3.000
 V0G  H29   N16  C15  114.64  3.000
 V0G  C17   N16  C15  129.65  3.000
 V0G  C23   N21  C22  113.13  3.000
 V0G  C22   N21  C20  114.60  3.000
 V0G  C23   N21  C20  116.90  3.000
 V0G  C32   N31  C05  119.36  3.000
 V0G  H31   N35  C36  125.56  3.000
 V0G  H31   N35  C34  124.45  3.000
 V0G  C36   N35  C34  109.99  3.000
 V0G  O27   C11  N10  123.80  3.000
 V0G  O27   C11  C12  121.19  3.000
 V0G  N10   C11  C12  115.00  3.000
 V0G  H27   N06  C07  115.56  3.000
 V0G  H27   N06  C05  113.04  3.000
 V0G  C07   N06  C05  131.33  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
 V0G  CONST_01  C25   C15  C14  C13     0.00   0.0  0
 V0G  CONST_02  C25   C26  C12  C13     0.00   0.0  0
 V0G  CONST_03  C12   C26  C25  C15     0.00   0.0  0
 V0G  CONST_04  C12   C13  C14  C15     0.00   0.0  0
 V0G  CONST_05  C14   C15  C25  C26     0.00   0.0  0
 V0G  CONST_06  C14   C13  C12  C26     0.00   0.0  0
 V0G  CONST_07  C07   C08  C09  C28     0.00   0.0  0
 V0G  CONST_08  C07   C30  C29  C28     0.00   0.0  0
 V0G  CONST_09  C05   N04  C03  C02     0.00   0.0  0
 V0G  CONST_10  C05   N31  C32  C02     0.00   0.0  0
 V0G  CONST_13  N31   C05  N04  C03     0.00   0.0  0
 V0G  CONST_14  N31   C32  C02  C03     0.00   0.0  0
 V0G  CONST_15  C33   C32  C02  C03   180.00   0.0  0
 V0G  CONST_16  C33   C32  N31  C05   180.00   0.0  0
 V0G  CONST_17  C29   C28  C09  C08     0.00   0.0  0
 V0G  CONST_18  C29   C30  C07  C08     0.00   0.0  0
 V0G  CONST_19  C30   C07  C08  C09     0.00   0.0  0
 V0G  CONST_20  C30   C29  C28  C09     0.00   0.0  0
 V0G  CONST_21  N04   C03  C02  C32     0.00   0.0  0
 V0G  CONST_22  N04   C05  N31  C32     0.00   0.0  0
 V0G  CONST_23  C40   C41  C33  C32     0.00   0.0  0
 V0G  CONST_24  C36   C41  C33  C32   180.00   0.0  0
 V0G  CONST_25  N35   C34  C33  C32   180.00   0.0  0
 V0G  CONST_26  C39   C40  C41  C33   180.00   0.0  0
 V0G  CONST_27  N35   C36  C41  C33     0.00   0.0  0
 V0G  CONST_28  C37   C36  C41  C33   180.00   0.0  0
 V0G  CONST_29  C36   N35  C34  C33     0.00   0.0  0
 V0G  CONST_31  C40   C41  C33  C34   180.00   0.0  0
 V0G  CONST_32  C36   C41  C33  C34     0.00   0.0  0
 V0G  CONST_33  C41   C36  N35  C34     0.00   0.0  0
 V0G  CONST_34  C37   C36  N35  C34   180.00   0.0  0
 V0G  CONST_35  C39   C40  C41  C36     0.00   0.0  0
 V0G  CONST_36  C39   C38  C37  C36     0.00   0.0  0
 V0G  CONST_37  C40   C41  C36  C37     0.00   0.0  0
 V0G  CONST_38  C40   C39  C38  C37     0.00   0.0  0
 V0G  CONST_39  C41   C40  C39  C38     0.00   0.0  0
 V0G  CONST_40  C41   C36  C37  C38     0.00   0.0  0
 V0G  CONST_41  N35   C36  C37  C38   180.00   0.0  0
 V0G  CONST_42  N35   C36  C41  C40   180.00   0.0  0
 V0G  CONST_44  N35   C34  C33  C41     0.00   0.0  0
 V0G  CONST_45  N16   C15  C14  C13   180.00   0.0  0
 V0G  CONST_46  N16   C15  C25  C26   180.00   0.0  0
 V0G  CONST_47  N06   C05  N04  C03   180.00   0.0  0
 V0G  CONST_48  N10   C09  C08  C07   180.00   0.0  0
 V0G  CONST_49  N06   C07  C08  C09   180.00   0.0  0
 V0G  CONST_50  C25   C26  C12  C11   180.00   0.0  0
 V0G  CONST_51  C14   C13  C12  C11   180.00   0.0  0
 V0G  CONST_52  N10   C09  C28  C29   180.00   0.0  0
 V0G  CONST_53  N06   C07  C30  C29   180.00   0.0  0
 V0G  CONST_54  N06   C05  N31  C32   180.00   0.0  0
 V0G  CONST_55  CL01  C02  C32  C33     0.00   0.0  0
 V0G  CONST_56  CL01  C02  C03  N04   180.00   0.0  0
 V0G  CONST_57  CL01  C02  C32  N31   180.00   0.0  0
 V0G  CONST_58  H7    C26  C12  C13   180.00   0.0  0
 V0G  CONST_59  H1    C13  C14  C15   180.00   0.0  0
 V0G  CONST_60  H10   C08  C09  C28   180.00   0.0  0
 V0G  CONST_61  H21   C30  C29  C28   180.00   0.0  0
 V0G  CONST_62  H9    C03  N04  C05   180.00   0.0  0
 V0G  CONST_63  H20   C29  C30  C07   180.00   0.0  0
 V0G  CONST_64  H8    C28  C09  C08   180.00   0.0  0
 V0G  CONST_65  H19   C25  C26  C12   180.00   0.0  0
 V0G  CONST_66  H11   C14  C13  C12   180.00   0.0  0
 V0G  CONST_67  H22   C34  C33  C32     0.00   0.0  0
 V0G  CONST_68  H26   C40  C41  C33     0.00   0.0  0
 V0G  CONST_69  H31   N35  C34  C33   180.00   0.0  0
 V0G  CONST_70  H24   C38  C37  C36   180.00   0.0  0
 V0G  CONST_71  H25   C39  C38  C37   180.00   0.0  0
 V0G  CONST_72  H23   C37  C38  C39   180.00   0.0  0
 V0G  CONST_73  C12   C11  N10  C09   180.00   0.0  0
 V0G  CONST_74  C25   C15  N16  C17   180.00   0.0  0
 V0G  CONST_75  C14   C15  N16  C17     0.00   0.0  0
 V0G  CONST_76  C11   N10  C09  C28     0.00   0.0  0
 V0G  CONST_77  C11   N10  C09  C08   180.00   0.0  0
 V0G  CONST_78  H28   N10  C09  C28   180.00   0.0  0
 V0G  CONST_79  H29   N16  C15  C14   180.00   0.0  0
 V0G  CONST_80  C18   C17  N16  C15   180.00   0.0  0
 V0G  CONST_81  O24   C17  N16  C15     0.00   0.0  0
 V0G  CONST_82  O27   C11  N10  C09     0.00   0.0  0
 V0G  Var_01    C08   C07  N06  C05   166.44  30.0  2
 V0G  Var_02    N04   C05  N06  C07   178.97  30.0  2
 V0G  Var_03    N10   C11  C12  C13  -156.14  30.0  2
 V0G  Var_04    C20   C19  C18  C17    59.87  30.0  3
 V0G  Var_05    C19   C20  N21  C22    54.02  30.0  3
 V0G  Var_06    N21   C20  C19  C18    58.04  30.0  3
 V0G  Var_07    N16   C17  C18  C19  -148.70  30.0  3
 V0G  Var_08    H16   C23  N21  C20  -160.24  30.0  3
 V0G  Var_09    H4    C22  N21  C20    47.39  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
 V0G  plan-1  C28   0.020
 V0G  plan-1  C07   0.020
 V0G  plan-1  C08   0.020
 V0G  plan-1  C09   0.020
 V0G  plan-1  C29   0.020
 V0G  plan-1  C30   0.020
 V0G  plan-1  N10   0.020
 V0G  plan-1  H8    0.020
 V0G  plan-1  H10   0.020
 V0G  plan-1  H20   0.020
 V0G  plan-1  H21   0.020
 V0G  plan-1  N06   0.020
 V0G  plan-2  C13   0.020
 V0G  plan-2  C15   0.020
 V0G  plan-2  C26   0.020
 V0G  plan-2  C12   0.020
 V0G  plan-2  C14   0.020
 V0G  plan-2  C25   0.020
 V0G  plan-2  N16   0.020
 V0G  plan-2  H1    0.020
 V0G  plan-2  H7    0.020
 V0G  plan-2  H11   0.020
 V0G  plan-2  H19   0.020
 V0G  plan-2  C11   0.020
 V0G  plan-3  C02   0.020
 V0G  plan-3  C03   0.020
 V0G  plan-3  C05   0.020
 V0G  plan-3  C32   0.020
 V0G  plan-3  C33   0.020
 V0G  plan-3  N04   0.020
 V0G  plan-3  N31   0.020
 V0G  plan-3  H9    0.020
 V0G  plan-3  N06   0.020
 V0G  plan-3  CL01  0.020
 V0G  plan-4  C32   0.020
 V0G  plan-4  C33   0.020
 V0G  plan-4  C34   0.020
 V0G  plan-4  C36   0.020
 V0G  plan-4  C37   0.020
 V0G  plan-4  C38   0.020
 V0G  plan-4  C39   0.020
 V0G  plan-4  C40   0.020
 V0G  plan-4  C41   0.020
 V0G  plan-4  N35   0.020
 V0G  plan-4  H22   0.020
 V0G  plan-4  H23   0.020
 V0G  plan-4  H24   0.020
 V0G  plan-4  H25   0.020
 V0G  plan-4  H26   0.020
 V0G  plan-4  H31   0.020
 V0G  plan-5  C15   0.020
 V0G  plan-5  C17   0.020
 V0G  plan-5  C18   0.020
 V0G  plan-5  N16   0.020
 V0G  plan-5  O24   0.020
 V0G  plan-5  H29   0.020
 V0G  plan-6  C09   0.020
 V0G  plan-6  C12   0.020
 V0G  plan-6  N10   0.020
 V0G  plan-6  O27   0.020
 V0G  plan-6  H28   0.020
 V0G  plan-6  C11   0.020

