# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 31 06:10:03 2021
#   Inital geometry file: a 214 line input string
#   Ligand name: 3-[2-[(~{Z})-[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC1=C(C)C(=O)N\C1=C/c2[nH]c(\C=C3/N=C(\C=C4/NC(=O)C(=C4C)C=C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
#
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
 BVX  BVX  '3-[2-[(~{Z})-[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-5-[(~{Z})-(3-ethyl-4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid'  ligand  79  43  .  2022-03-15  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BVX
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
 BVX  CHA  C  C1    0  -0.482  -17.7790   6.7091  29.4540
 BVX  NA   N  N     0  -0.568  -18.7337   6.9850  27.2520
 BVX  C1A  C  CR5   0   0.295  -17.7727   6.4787  28.0990
 BVX  C2A  C  CR5   0   0.117  -16.8169   5.6993  27.3502
 BVX  C3A  C  CR5   0  -0.095  -17.2281   5.7392  26.0480
 BVX  C4A  C  CR5   0   0.318  -18.4417   6.5403  26.0486
 BVX  CMA  C  CH3   0  -0.772  -16.5085   5.1710  24.8686
 BVX  CAA  C  CH2   0  -0.570  -15.5860   5.0616  27.9015
 BVX  CBA  C  CH2   0  -0.554  -14.4446   6.0810  28.0222
 BVX  CGA  C  C     0   0.537  -13.1927   5.5515  28.6680
 BVX  O1A  O  OH1   0  -0.590  -12.8622   4.3431  28.2272
 BVX  O2A  O  O     0  -0.446  -12.5373   6.1554  29.4812
 BVX  CHB  C  C1    0  -0.431  -19.2660   6.9394  24.9262
 BVX  NB   N  NR15  0  -0.769  -19.3789   4.8515  23.6564
 BVX  C1B  C  CR5   0   0.416  -19.6347   6.1923  23.8690
 BVX  C2B  C  CR5   0   0.018  -20.4308   6.6443  22.7296
 BVX  C3B  C  CR5   0  -0.085  -20.6298   5.5896  21.9009
 BVX  C4B  C  CR5   0   0.516  -19.9792   4.4006  22.5106
 BVX  CMB  C  CH3   0  -0.768  -20.8615   8.0551  22.5547
 BVX  OB   O  O     0  -0.444  -19.9610   3.2504  22.1196
 BVX  CAB  C  C1    0  -0.250  -21.3448   5.5996  20.6413
 BVX  CBB  C  C2    0  -0.532  -21.5246   4.5716  19.8077
 BVX  NC   N  NR15  0  -0.784  -21.3926   9.6979  27.5892
 BVX  C1C  C  CR5   0   0.516  -22.0881  10.2149  26.5223
 BVX  C2C  C  CR5   0  -0.108  -23.3964  10.6460  27.0531
 BVX  C3C  C  CR5   0   0.080  -23.4027  10.4287  28.3842
 BVX  C4C  C  CR5   0   0.435  -22.1252   9.8196  28.7575
 BVX  OC   O  O     0  -0.442  -21.6731  10.2927  25.3819
 BVX  CAC  C  CH2   0  -0.552  -24.4794  10.7506  29.3641
 BVX  CBC  C  CH3   0  -0.657  -24.2286  12.0793  30.0800
 BVX  ND   N  NR15  0  -0.759  -19.7933   8.0501  29.4932
 BVX  C1D  C  CR5   0   0.405  -20.5772   8.7138  30.3651
 BVX  C2D  C  CR5   0  -0.040  -20.0139   8.5678  31.6489
 BVX  C3D  C  CR5   0   0.040  -18.8606   7.7918  31.5059
 BVX  C4D  C  CR5   0   0.363  -18.7418   7.4705  30.1396
 BVX  CAD  C  CH2   0  -0.560  -17.9269   7.3377  32.5791
 BVX  CBD  C  CH2   0  -0.544  -18.1655   5.8781  32.9989
 BVX  CGD  C  C     0   0.536  -19.5661   5.6368  33.4895
 BVX  O1D  O  OH1   0  -0.589  -19.8347   6.3371  34.5872
 BVX  O2D  O  O     0  -0.441  -20.3670   4.9041  32.9649
 BVX  H1   H  H     0   0.269  -16.9845   6.2733  30.0490
 BVX  H4   H  HCH3  0   0.253  -15.4288   5.2108  25.0160
 BVX  H5   H  HCH3  0   0.243  -16.7603   4.1237  24.6840
 BVX  H6   H  HCH3  0   0.252  -16.7320   5.7243  23.9567
 BVX  H7   H  HCH2  0   0.261  -15.7976   4.6303  28.8832
 BVX  H8   H  HCH2  0   0.269  -15.2829   4.2313  27.2631
 BVX  H9   H  HCH2  0   0.286  -14.1742   6.4445  27.0255
 BVX  H10  H  HCH2  0   0.272  -14.7689   6.9522  28.5909
 BVX  H11  H  HOH1  0   0.483  -12.0471   4.0439  28.6579
 BVX  H12  H  H     0   0.266  -19.6768   7.9412  24.9821
 BVX  H13  H  HNR5  0   0.412  -18.9851   4.2280  24.3430
 BVX  H14  H  HCH3  0   0.264  -21.2979   8.4593  23.4678
 BVX  H15  H  HCH3  0   0.265  -20.0096   8.6887  22.2996
 BVX  H16  H  HCH3  0   0.264  -21.5998   8.1584  21.7629
 BVX  H17  H  H     0   0.252  -21.7695   6.5572  20.3603
 BVX  H18  H  H     0   0.247  -22.0812   4.7132  18.8913
 BVX  H19  H  H     0   0.253  -21.1380   3.5819  19.9982
 BVX  H20  H  HNR5  0   0.403  -20.3963   9.5507  27.5398
 BVX  H21  H  HCH3  0   0.249  -25.3752  11.3828  26.7046
 BVX  H22  H  HCH3  0   0.255  -24.1198  12.1990  25.7799
 BVX  H23  H  HCH3  0   0.253  -24.6357  10.5887  25.3143
 BVX  H24  H  HCH2  0   0.259  -25.4392  10.7953  28.8469
 BVX  H25  H  HCH2  0   0.253  -24.5702   9.9470  30.0982
 BVX  H26  H  HCH3  0   0.240  -25.0265  12.2827  30.7940
 BVX  H27  H  HCH3  0   0.227  -23.2861  12.0709  30.6284
 BVX  H28  H  HCH3  0   0.233  -24.1922  12.9049  29.3695
 BVX  H29  H  H     0   0.272  -22.4445   9.6560  30.8057
 BVX  H30  H  HNR5  0   0.418  -19.9415   7.8464  28.5059
 BVX  H31  H  HCH3  0   0.249  -21.4581   8.6235  33.2400
 BVX  H32  H  HCH3  0   0.254  -19.8512   9.1518  33.7084
 BVX  H33  H  HCH3  0   0.245  -20.8730  10.2038  32.7442
 BVX  H34  H  HCH2  0   0.271  -16.8923   7.4185  32.2403
 BVX  H35  H  HCH2  0   0.271  -18.0081   7.9910  33.4481
 BVX  H36  H  HCH2  0   0.262  -17.9793   5.2075  32.1611
 BVX  H37  H  HCH2  0   0.284  -17.4598   5.6180  33.7920
 BVX  H38  H  HOH1  0   0.480  -20.7497   6.1814  34.8652
 BVX  CMD  C  CH3   0  -0.758  -20.5753   9.1658  32.8961
 BVX  CHD  C  C1    0  -0.459  -21.7633   9.4233  29.9976
 BVX  CMC  C  CH3   0  -0.733  -24.4379  11.2313  26.1733

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
 BVX  CBB  CAB  double    1.336  0.020  1.336
 BVX  CAB  C3B  single    1.448  0.020  1.448
 BVX  C3B  C4B  single    1.486  0.020  1.486
 BVX  C3B  C2B  double    1.356  0.020  1.356
 BVX  OB   C4B  double    1.215  0.020  1.215
 BVX  CMB  C2B  single    1.485  0.020  1.485
 BVX  C4B  NB   single    1.370  0.020  1.370
 BVX  C2B  C1B  single    1.462  0.020  1.462
 BVX  NB   C1B  single    1.381  0.020  1.381
 BVX  C1B  CHB  double    1.346  0.020  1.346
 BVX  CHB  C4A  single    1.449  0.020  1.449
 BVX  CMA  C3A  single    1.494  0.020  1.494
 BVX  C4A  C3A  single    1.454  0.020  1.454
 BVX  C4A  NA   double    1.316  0.020  1.316
 BVX  C3A  C2A  double    1.366  0.020  1.366
 BVX  OC   C1C  double    1.216  0.020  1.216
 BVX  NA   C1A  single    1.377  0.020  1.377
 BVX  C2A  C1A  single    1.443  0.020  1.443
 BVX  C2A  CAA  single    1.492  0.020  1.492
 BVX  C1C  NC   single    1.374  0.020  1.374
 BVX  C1C  C2C  single    1.476  0.020  1.476
 BVX  C1A  CHA  double    1.374  0.020  1.374
 BVX  CBA  CAA  single    1.535  0.020  1.535
 BVX  CBA  CGA  single    1.505  0.020  1.505
 BVX  CMC  C2C  single    1.484  0.020  1.484
 BVX  NC   C4C  single    1.384  0.020  1.384
 BVX  C2C  C3C  double    1.349  0.020  1.349
 BVX  CGA  O2A  double    1.206  0.020  1.206
 BVX  CGA  O1A  single    1.328  0.020  1.328
 BVX  CHA  C4D  single    1.406  0.020  1.406
 BVX  ND   C4D  aromatic  1.364  0.020  1.364
 BVX  ND   C1D  aromatic  1.347  0.020  1.347
 BVX  C4C  C3C  single    1.464  0.020  1.464
 BVX  C4C  CHD  double    1.351  0.020  1.351
 BVX  C3C  CAC  single    1.491  0.020  1.491
 BVX  C4D  C3D  aromatic  1.409  0.020  1.409
 BVX  C1D  CHD  single    1.430  0.020  1.430
 BVX  C1D  C2D  aromatic  1.409  0.020  1.409
 BVX  CAC  CBC  single    1.530  0.020  1.530
 BVX  C3D  C2D  aromatic  1.397  0.020  1.397
 BVX  C3D  CAD  single    1.493  0.020  1.493
 BVX  C2D  CMD  single    1.493  0.020  1.493
 BVX  CAD  CBD  single    1.537  0.020  1.537
 BVX  O2D  CGD  double    1.206  0.020  1.206
 BVX  CBD  CGD  single    1.504  0.020  1.504
 BVX  CGD  O1D  single    1.330  0.020  1.330
 BVX  CHA  H1   single    0.930  0.020  1.080
 BVX  CMA  H4   single    0.970  0.020  1.090
 BVX  CMA  H5   single    0.970  0.020  1.090
 BVX  CMA  H6   single    0.970  0.020  1.090
 BVX  CAA  H7   single    0.970  0.020  1.090
 BVX  CAA  H8   single    0.970  0.020  1.090
 BVX  CBA  H9   single    0.970  0.020  1.090
 BVX  CBA  H10  single    0.970  0.020  1.090
 BVX  O1A  H11  single    0.850  0.020  0.980
 BVX  CHB  H12  single    0.930  0.020  1.080
 BVX  CMB  H14  single    0.970  0.020  1.090
 BVX  CMB  H15  single    0.970  0.020  1.090
 BVX  CMB  H16  single    0.970  0.020  1.090
 BVX  CAB  H17  single    0.930  0.020  1.080
 BVX  CBB  H18  single    0.930  0.020  1.080
 BVX  CBB  H19  single    0.930  0.020  1.080
 BVX  NC   H20  single    0.860  0.020  1.020
 BVX  CMC  H21  single    0.970  0.020  1.090
 BVX  CMC  H22  single    0.970  0.020  1.090
 BVX  CMC  H23  single    0.970  0.020  1.090
 BVX  CAC  H24  single    0.970  0.020  1.090
 BVX  CAC  H25  single    0.970  0.020  1.090
 BVX  CBC  H26  single    0.970  0.020  1.090
 BVX  CBC  H27  single    0.970  0.020  1.090
 BVX  CBC  H28  single    0.970  0.020  1.090
 BVX  CHD  H29  single    0.930  0.020  1.080
 BVX  ND   H30  single    0.860  0.020  1.020
 BVX  CMD  H31  single    0.970  0.020  1.090
 BVX  CMD  H32  single    0.970  0.020  1.090
 BVX  CMD  H33  single    0.970  0.020  1.090
 BVX  CAD  H34  single    0.970  0.020  1.090
 BVX  CAD  H35  single    0.970  0.020  1.090
 BVX  CBD  H36  single    0.970  0.020  1.090
 BVX  CBD  H37  single    0.970  0.020  1.090
 BVX  O1D  H38  single    0.850  0.020  0.980
 BVX  NB   H13  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
 BVX  H1   CHA  C4D  116.88  3.000
 BVX  H1   CHA  C1A  118.05  3.000
 BVX  C4D  CHA  C1A  125.07  3.000
 BVX  C4A  NA   C1A  106.47  3.000
 BVX  C2A  C1A  NA   109.97  3.000
 BVX  C2A  C1A  CHA  127.25  3.000
 BVX  NA   C1A  CHA  122.78  3.000
 BVX  CAA  C2A  C3A  127.81  3.000
 BVX  CAA  C2A  C1A  125.85  3.000
 BVX  C3A  C2A  C1A  106.23  3.000
 BVX  CMA  C3A  C4A  127.73  3.000
 BVX  C4A  C3A  C2A  105.48  3.000
 BVX  CMA  C3A  C2A  126.61  3.000
 BVX  CHB  C4A  C3A  128.78  3.000
 BVX  C3A  C4A  NA   111.82  3.000
 BVX  CHB  C4A  NA   119.30  3.000
 BVX  H6   CMA  H5   107.34  3.000
 BVX  H6   CMA  H4   107.32  3.000
 BVX  H5   CMA  H4   106.61  3.000
 BVX  H6   CMA  C3A  111.63  3.000
 BVX  H5   CMA  C3A  112.76  3.000
 BVX  H4   CMA  C3A  110.88  3.000
 BVX  H8   CAA  H7   106.21  3.000
 BVX  H8   CAA  CBA  110.18  3.000
 BVX  H7   CAA  CBA  109.59  3.000
 BVX  H8   CAA  C2A  109.79  3.000
 BVX  H7   CAA  C2A  109.93  3.000
 BVX  CBA  CAA  C2A  111.02  3.000
 BVX  H10  CBA  H9   106.45  3.000
 BVX  H10  CBA  CGA  107.75  3.000
 BVX  H9   CBA  CGA  107.58  3.000
 BVX  H10  CBA  CAA  110.53  3.000
 BVX  H9   CBA  CAA  109.42  3.000
 BVX  CGA  CBA  CAA  114.75  3.000
 BVX  O2A  CGA  O1A  122.96  3.000
 BVX  O1A  CGA  CBA  112.62  3.000
 BVX  O2A  CGA  CBA  124.40  3.000
 BVX  H11  O1A  CGA  110.03  3.000
 BVX  H12  CHB  C1B  116.72  3.000
 BVX  H12  CHB  C4A  115.48  3.000
 BVX  C1B  CHB  C4A  127.70  3.000
 BVX  H13  NB   C4B  122.52  3.000
 BVX  H13  NB   C1B  124.62  3.000
 BVX  C4B  NB   C1B  111.53  3.000
 BVX  C2B  C1B  NB   106.32  3.000
 BVX  NB   C1B  CHB  127.51  3.000
 BVX  C2B  C1B  CHB  126.14  3.000
 BVX  CMB  C2B  C3B  128.62  3.000
 BVX  CMB  C2B  C1B  122.92  3.000
 BVX  C3B  C2B  C1B  108.41  3.000
 BVX  CAB  C3B  C4B  125.34  3.000
 BVX  C4B  C3B  C2B  107.89  3.000
 BVX  CAB  C3B  C2B  126.77  3.000
 BVX  OB   C4B  C3B  129.19  3.000
 BVX  OB   C4B  NB   125.05  3.000
 BVX  C3B  C4B  NB   105.76  3.000
 BVX  H16  CMB  H15  107.73  3.000
 BVX  H16  CMB  H14  107.63  3.000
 BVX  H15  CMB  H14  107.03  3.000
 BVX  H16  CMB  C2B  111.89  3.000
 BVX  H15  CMB  C2B  110.64  3.000
 BVX  H14  CMB  C2B  111.70  3.000
 BVX  H17  CAB  CBB  117.72  3.000
 BVX  H17  CAB  C3B  115.13  3.000
 BVX  CBB  CAB  C3B  127.15  3.000
 BVX  H19  CBB  H18  116.99  3.000
 BVX  H19  CBB  CAB  123.18  3.000
 BVX  H18  CBB  CAB  119.83  3.000
 BVX  H20  NC   C4C  125.24  3.000
 BVX  H20  NC   C1C  121.12  3.000
 BVX  C4C  NC   C1C  110.75  3.000
 BVX  OC   C1C  C2C  128.38  3.000
 BVX  C2C  C1C  NC   106.21  3.000
 BVX  OC   C1C  NC   125.41  3.000
 BVX  CMC  C2C  C3C  130.20  3.000
 BVX  C3C  C2C  C1C  108.17  3.000
 BVX  CMC  C2C  C1C  121.61  3.000
 BVX  CAC  C3C  C4C  123.54  3.000
 BVX  CAC  C3C  C2C  128.11  3.000
 BVX  C4C  C3C  C2C  108.34  3.000
 BVX  CHD  C4C  C3C  126.15  3.000
 BVX  CHD  C4C  NC   127.37  3.000
 BVX  C3C  C4C  NC   106.45  3.000
 BVX  H25  CAC  H24  106.00  3.000
 BVX  H25  CAC  CBC  109.76  3.000
 BVX  H24  CAC  CBC  109.29  3.000
 BVX  H25  CAC  C3C  110.06  3.000
 BVX  H24  CAC  C3C  109.42  3.000
 BVX  CBC  CAC  C3C  112.12  3.000
 BVX  H28  CBC  H27  107.75  3.000
 BVX  H28  CBC  H26  108.07  3.000
 BVX  H27  CBC  H26  107.74  3.000
 BVX  H28  CBC  CAC  111.00  3.000
 BVX  H27  CBC  CAC  111.74  3.000
 BVX  H26  CBC  CAC  110.40  3.000
 BVX  H30  ND   C4D  119.11  3.000
 BVX  H30  ND   C1D  129.86  3.000
 BVX  C4D  ND   C1D  110.56  3.000
 BVX  C2D  C1D  ND   107.81  3.000
 BVX  C2D  C1D  CHD  128.09  3.000
 BVX  ND   C1D  CHD  124.10  3.000
 BVX  CMD  C2D  C3D  128.19  3.000
 BVX  CMD  C2D  C1D  124.69  3.000
 BVX  C3D  C2D  C1D  107.11  3.000
 BVX  CAD  C3D  C4D  125.10  3.000
 BVX  CAD  C3D  C2D  127.69  3.000
 BVX  C4D  C3D  C2D  107.19  3.000
 BVX  C3D  C4D  ND   107.33  3.000
 BVX  C3D  C4D  CHA  130.86  3.000
 BVX  ND   C4D  CHA  121.81  3.000
 BVX  H35  CAD  H34  105.88  3.000
 BVX  H35  CAD  CBD  109.86  3.000
 BVX  H34  CAD  CBD  107.58  3.000
 BVX  H35  CAD  C3D  110.12  3.000
 BVX  H34  CAD  C3D  110.31  3.000
 BVX  CBD  CAD  C3D  112.83  3.000
 BVX  H37  CBD  H36  107.53  3.000
 BVX  H37  CBD  CGD  109.06  3.000
 BVX  H36  CBD  CGD  108.14  3.000
 BVX  H37  CBD  CAD  108.90  3.000
 BVX  H36  CBD  CAD  110.36  3.000
 BVX  CGD  CBD  CAD  112.71  3.000
 BVX  O2D  CGD  O1D  123.04  3.000
 BVX  O1D  CGD  CBD  111.90  3.000
 BVX  O2D  CGD  CBD  125.06  3.000
 BVX  H38  O1D  CGD  110.06  3.000
 BVX  H33  CMD  H32  107.32  3.000
 BVX  H33  CMD  H31  107.21  3.000
 BVX  H32  CMD  H31  107.25  3.000
 BVX  H33  CMD  C2D  111.57  3.000
 BVX  H32  CMD  C2D  111.61  3.000
 BVX  H31  CMD  C2D  111.62  3.000
 BVX  H29  CHD  C1D  115.90  3.000
 BVX  H29  CHD  C4C  116.98  3.000
 BVX  C1D  CHD  C4C  127.12  3.000
 BVX  H23  CMC  H22  106.93  3.000
 BVX  H23  CMC  H21  108.07  3.000
 BVX  H22  CMC  H21  107.67  3.000
 BVX  H23  CMC  C2C  111.21  3.000
 BVX  H22  CMC  C2C  111.03  3.000
 BVX  H21  CMC  C2C  111.73  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
 BVX  CONST_01  C2D  C3D  C4D  ND      0.00   0.0  0
 BVX  CONST_02  C3D  C2D  C1D  ND      0.00   0.0  0
 BVX  CONST_03  C3D  C4D  ND   C1D     0.00   0.0  0
 BVX  CONST_04  C4D  C3D  C2D  C1D     0.00   0.0  0
 BVX  CONST_05  C4D  ND   C1D  C2D     0.00   0.0  0
 BVX  CONST_06  C3B  C4B  NB   C1B     0.00   0.0  0
 BVX  CONST_07  C4C  NC   C1C  C2C     0.00   0.0  0
 BVX  CONST_08  C1D  ND   C4D  CHA   180.00   0.0  0
 BVX  CONST_09  C2D  C3D  C4D  CHA   180.00   0.0  0
 BVX  CONST_10  C4D  ND   C1D  CHD   180.00   0.0  0
 BVX  CONST_11  C3D  C2D  C1D  CHD   180.00   0.0  0
 BVX  CONST_12  CAD  C3D  C4D  ND    180.00   0.0  0
 BVX  CONST_13  CMD  C2D  C1D  ND    180.00   0.0  0
 BVX  CONST_14  CAD  C3D  C2D  C1D   180.00   0.0  0
 BVX  CONST_15  CMD  C2D  C3D  C4D   180.00   0.0  0
 BVX  CONST_16  OB   C4B  NB   C1B   180.00   0.0  0
 BVX  CONST_17  OC   C1C  NC   C4C   180.00   0.0  0
 BVX  CONST_18  H30  ND   C1D  C2D   180.00   0.0  0
 BVX  CONST_19  H13  NB   C4B  C3B   180.00   0.0  0
 BVX  CONST_21  H18  CBB  CAB  C3B   180.00   0.0  0
 BVX  CONST_22  H19  CBB  CAB  C3B     0.00   0.0  0
 BVX  CONST_23  H11  O1A  CGA  CBA   180.00   0.0  0
 BVX  CONST_24  H38  O1D  CGD  CBD   180.00   0.0  0
 BVX  Var_01    C4D  CHA  C1A  NA      0.07   0.0  2
 BVX  Var_02    C2B  C1B  CHB  C4A  -177.71   0.0  2
 BVX  Var_03    C1D  CHD  C4C  NC     -4.26   0.0  2
 BVX  Var_04    C1B  CHB  C4A  NA   -142.30  30.0  3
 BVX  Var_05    ND   C4D  CHA  C1A     0.78  30.0  2
 BVX  Var_06    ND   C1D  CHD  C4C   -16.85  30.0  2
 BVX  Var_07    CBA  CAA  C2A  C1A   -81.10  30.0  3
 BVX  Var_08    CBB  CAB  C3B  C2B   178.69  30.0  1
 BVX  Var_09    CBC  CAC  C3C  C2C   -96.99  30.0  3
 BVX  Var_10    CBD  CAD  C3D  C2D   100.59  30.0  2
 BVX  Var_11    H4   CMA  C3A  C2A   -31.66  30.0  3
 BVX  Var_12    H14  CMB  C2B  C1B   -48.06  30.0  3
 BVX  Var_13    H21  CMC  C2C  C1C   173.29  30.0  3
 BVX  Var_14    H31  CMD  C2D  C1D    75.26  30.0  2
 BVX  Var_15    CGA  CBA  CAA  C2A   175.57  30.0  2
 BVX  Var_16    CGD  CBD  CAD  C3D   -58.12  30.0  3
 BVX  Var_17    H26  CBC  CAC  C3C  -179.54  30.0  3
 BVX  Var_18    O2A  CGA  CBA  CAA  -137.54  30.0  3
 BVX  Var_19    O2D  CGD  CBD  CAD   116.72  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
 BVX  plan-1  CHA  0.020
 BVX  plan-1  NA   0.020
 BVX  plan-1  C1A  0.020
 BVX  plan-1  C2A  0.020
 BVX  plan-1  C3A  0.020
 BVX  plan-1  C4A  0.020
 BVX  plan-1  CMA  0.020
 BVX  plan-1  CAA  0.020
 BVX  plan-1  CHB  0.020
 BVX  plan-1  C4D  0.020
 BVX  plan-1  H1   0.020
 BVX  plan-2  C3B  0.020
 BVX  plan-2  CAB  0.020
 BVX  plan-2  CBB  0.020
 BVX  plan-2  H17  0.020
 BVX  plan-2  H18  0.020
 BVX  plan-2  H19  0.020
 BVX  plan-3  C4A  0.020
 BVX  plan-3  CHB  0.020
 BVX  plan-3  NB   0.020
 BVX  plan-3  C1B  0.020
 BVX  plan-3  C2B  0.020
 BVX  plan-3  C3B  0.020
 BVX  plan-3  C4B  0.020
 BVX  plan-3  CMB  0.020
 BVX  plan-3  OB   0.020
 BVX  plan-3  CAB  0.020
 BVX  plan-3  H12  0.020
 BVX  plan-3  H13  0.020
 BVX  plan-4  NC   0.020
 BVX  plan-4  C1C  0.020
 BVX  plan-4  C2C  0.020
 BVX  plan-4  C3C  0.020
 BVX  plan-4  C4C  0.020
 BVX  plan-4  OC   0.020
 BVX  plan-4  CAC  0.020
 BVX  plan-4  C1D  0.020
 BVX  plan-4  H20  0.020
 BVX  plan-4  H29  0.020
 BVX  plan-4  CHD  0.020
 BVX  plan-4  CMC  0.020
 BVX  plan-5  CHA  0.020
 BVX  plan-5  ND   0.020
 BVX  plan-5  C1D  0.020
 BVX  plan-5  C2D  0.020
 BVX  plan-5  C3D  0.020
 BVX  plan-5  C4D  0.020
 BVX  plan-5  CAD  0.020
 BVX  plan-5  H30  0.020
 BVX  plan-5  CMD  0.020
 BVX  plan-5  CHD  0.020
 BVX  plan-6  CBA  0.020
 BVX  plan-6  CGA  0.020
 BVX  plan-6  O1A  0.020
 BVX  plan-6  O2A  0.020
 BVX  plan-6  H11  0.020
 BVX  plan-7  CBD  0.020
 BVX  plan-7  CGD  0.020
 BVX  plan-7  O1D  0.020
 BVX  plan-7  O2D  0.020
 BVX  plan-7  H38  0.020

