# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 14:14:15 2022
#   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  77  43  .  2022-03-15  2022-03-15
;
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  -0.489  -17.7516   6.5890  29.3572
 BVX  NA   N  N      0  -0.565  -18.6543   6.9429  27.1478
 BVX  C1A  C  CR5    0   0.266  -17.7091   6.4072  27.9953
 BVX  C2A  C  CR5    0   0.110  -16.7233   5.6696  27.2406
 BVX  C3A  C  CR5    0  -0.097  -17.0994   5.7804  25.9281
 BVX  C4A  C  CR5    0   0.305  -18.3227   6.5590  25.9334
 BVX  CMA  C  CH3    0  -0.772  -16.3302   5.3034  24.7384
 BVX  CAA  C  CH2    0  -0.538  -15.5207   4.9546  27.7672
 BVX  CBA  C  CH2    0  -0.549  -14.3183   5.8597  28.0638
 BVX  CGA  C  C      0   0.414  -14.3523   6.5804  29.4270
 BVX  O1A  O  OC    -1  -0.607  -14.7382   5.9031  30.4080
 BVX  O2A  O  O      0  -0.599  -13.9515   7.7583  29.4539
 BVX  CHB  C  C1     0  -0.429  -19.1468   6.9706  24.8145
 BVX  NB   N  NR15   0  -0.768  -19.1987   4.9038  23.5072
 BVX  C1B  C  CR5    0   0.408  -19.4988   6.2319  23.7462
 BVX  C2B  C  CR5    0   0.018  -20.3292   6.6719  22.6279
 BVX  C3B  C  CR5    0  -0.086  -20.5060   5.6233  21.7861
 BVX  C4B  C  CR5    0   0.509  -19.7981   4.4502  22.3633
 BVX  CMB  C  CH3    0  -0.766  -20.8345   8.0631  22.5025
 BVX  OB   O  O      0  -0.440  -19.7409   3.3091  21.9496
 BVX  CAB  C  C1     0  -0.249  -21.2532   5.6199  20.5450
 BVX  CBB  C  C2     0  -0.532  -21.4514   4.5832  19.7266
 BVX  NC   N  NR15   0  -0.782  -21.4928   9.6291  27.5586
 BVX  C1C  C  CR5    0   0.505  -22.2352  10.1851  26.5453
 BVX  C2C  C  CR5    0  -0.109  -23.4953  10.6412  27.1628
 BVX  C3C  C  CR5    0   0.073  -23.4310  10.3894  28.4866
 BVX  C4C  C  CR5    0   0.430  -22.1506   9.7393  28.7717
 BVX  CAC  C  CH2    0  -0.549  -24.4429  10.7194  29.5312
 BVX  CBC  C  CH3    0  -0.656  -24.1112  12.0220  30.2613
 BVX  ND   N  NR15   0  -0.758  -19.7773   7.9273  29.4173
 BVX  C1D  C  CR5    0   0.399  -20.5502   8.5784  30.3100
 BVX  C2D  C  CR5    0  -0.052  -19.9800   8.3982  31.5874
 BVX  C3D  C  CR5    0   0.063  -18.8327   7.6171  31.4243
 BVX  C4D  C  CR5    0   0.347  -18.7261   7.3279  30.0487
 BVX  CGD  C  C      0   0.406  -19.3070   5.2587  33.4733
 BVX  O1D  O  OC    -1  -0.602  -19.7639   6.0525  34.3214
 BVX  O2D  O  O      0  -0.615  -19.7884   4.1529  33.1534
 BVX  H1   H  H      0   0.289  -16.9574   6.1485  29.9485
 BVX  H4   H  HCH3   0   0.253  -15.2587   5.4283  24.8984
 BVX  H5   H  HCH3   0   0.239  -16.4919   4.2449  24.5195
 BVX  H6   H  HCH3   0   0.246  -16.5900   5.8646  23.8413
 BVX  H7   H  HCH2   0   0.236  -15.7761   4.4059  28.6759
 BVX  H8   H  HCH2   0   0.236  -15.2276   4.1999  27.0342
 BVX  H9   H  HCH2   0   0.229  -13.4199   5.2314  28.0635
 BVX  H10  H  HCH2   0   0.209  -14.1827   6.5805  27.2542
 BVX  H12  H  H      0   0.268  -19.5888   7.9580  24.8927
 BVX  H13  H  HNR5   0   0.413  -18.7576   4.2871  24.1709
 BVX  H14  H  HCH3   0   0.262  -20.0092   8.7697  22.3993
 BVX  H15  H  HCH3   0   0.263  -21.4854   8.1837  21.6402
 BVX  H16  H  HCH3   0   0.261  -21.3985   8.3583  23.3883
 BVX  H17  H  H      0   0.250  -21.6941   6.5717  20.2683
 BVX  H18  H  H      0   0.244  -22.0350   4.7125  18.8253
 BVX  H19  H  H      0   0.251  -21.0548   3.5974  19.9160
 BVX  H20  H  HNR5   0   0.403  -20.5139   9.4234  27.4354
 BVX  H21  H  HCH3   0   0.250  -25.4631  11.4618  26.9513
 BVX  H22  H  HCH3   0   0.252  -24.2379  12.2396  25.9568
 BVX  H23  H  HCH3   0   0.250  -24.8475  10.6579  25.5083
 BVX  H24  H  HCH2   0   0.258  -25.4266  10.8054  29.0675
 BVX  H25  H  HCH2   0   0.251  -24.5214   9.9026  30.2521
 BVX  H26  H  HCH3   0   0.237  -24.8704  12.2428  31.0113
 BVX  H27  H  HCH3   0   0.229  -23.1480  11.9626  30.7685
 BVX  H28  H  HCH3   0   0.231  -24.0711  12.8595  29.5649
 BVX  H29  H  H      0   0.275  -22.3725   9.5545  30.8243
 BVX  H30  H  HNR5   0   0.415  -19.9156   7.7646  28.4226
 BVX  H31  H  HCH3   0   0.240  -21.4154   8.4292  33.1860
 BVX  H32  H  HCH3   0   0.250  -19.8038   8.9277  33.6549
 BVX  H33  H  HCH3   0   0.233  -20.8216  10.0173  32.7204
 BVX  H34  H  HCH2   0   0.230  -16.8447   7.3504  32.1082
 BVX  H35  H  HCH2   0   0.240  -17.9862   7.7357  33.3733
 BVX  H36  H  HCH2   0   0.207  -17.8384   5.0712  31.8818
 BVX  H37  H  HCH2   0   0.228  -17.1644   5.3944  33.4616
 BVX  CMD  C  CH3    0  -0.745  -20.5319   8.9737  32.8486
 BVX  CHD  C  C1     0  -0.455  -21.7337   9.3122  29.9849
 BVX  CMC  C  CH3    0  -0.733  -24.5678  11.2800  26.3602
 BVX  CAD  C  CH2    0  -0.529  -17.8614   7.1531  32.4606
 BVX  OC   O  O      0  -0.442  -21.8889  10.2752  25.3822
 BVX  CBD  C  CH2    0  -0.564  -17.9867   5.6630  32.7877

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    1.449  0.020  1.449
 BVX  C3B  C4B  single    1.487  0.020  1.487
 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    1.369  0.020  1.369
 BVX  C2B  C1B  single    1.461  0.020  1.461
 BVX  NB   C1B  single    1.382  0.020  1.382
 BVX  C1B  CHB  double    1.346  0.020  1.346
 BVX  CHB  C4A  single    1.449  0.020  1.449
 BVX  CMA  C3A  single    1.495  0.020  1.495
 BVX  C4A  C3A  single    1.450  0.020  1.450
 BVX  C4A  NA   double    1.316  0.020  1.316
 BVX  C3A  C2A  double    1.370  0.020  1.370
 BVX  OC   C1C  double    1.217  0.020  1.217
 BVX  NA   C1A  single    1.378  0.020  1.378
 BVX  C2A  C1A  single    1.444  0.020  1.444
 BVX  C2A  CAA  single    1.495  0.020  1.495
 BVX  C1C  NC   single    1.374  0.020  1.374
 BVX  C1C  C2C  single    1.476  0.020  1.476
 BVX  C1A  CHA  double    1.375  0.020  1.375
 BVX  CBA  CAA  single    1.534  0.020  1.534
 BVX  CBA  CGA  single    1.542  0.020  1.542
 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  deloc     1.245  0.020  1.245
 BVX  CGA  O1A  deloc     1.253  0.020  1.253
 BVX  CHA  C4D  single    1.405  0.020  1.405
 BVX  ND   C4D  aromatic  1.365  0.020  1.365
 BVX  ND   C1D  aromatic  1.348  0.020  1.348
 BVX  C4C  C3C  single    1.464  0.020  1.464
 BVX  C4C  CHD  double    1.352  0.020  1.352
 BVX  C3C  CAC  single    1.491  0.020  1.491
 BVX  C4D  C3D  aromatic  1.410  0.020  1.410
 BVX  C1D  CHD  single    1.430  0.020  1.430
 BVX  C1D  C2D  aromatic  1.410  0.020  1.410
 BVX  CAC  CBC  single    1.530  0.020  1.530
 BVX  C3D  C2D  aromatic  1.398  0.020  1.398
 BVX  C3D  CAD  single    1.494  0.020  1.494
 BVX  C2D  CMD  single    1.492  0.020  1.492
 BVX  CAD  CBD  single    1.531  0.020  1.531
 BVX  O2D  CGD  deloc     1.248  0.020  1.248
 BVX  CBD  CGD  single    1.542  0.020  1.542
 BVX  CGD  O1D  deloc     1.248  0.020  1.248
 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  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  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  116.97  3.000
 BVX  H1   CHA  C1A  117.66  3.000
 BVX  C4D  CHA  C1A  125.36  3.000
 BVX  C4A  NA   C1A  106.33  3.000
 BVX  C2A  C1A  NA   110.21  3.000
 BVX  C2A  C1A  CHA  127.33  3.000
 BVX  NA   C1A  CHA  122.46  3.000
 BVX  CAA  C2A  C3A  126.66  3.000
 BVX  CAA  C2A  C1A  127.54  3.000
 BVX  C3A  C2A  C1A  105.78  3.000
 BVX  CMA  C3A  C4A  127.47  3.000
 BVX  C4A  C3A  C2A  105.76  3.000
 BVX  CMA  C3A  C2A  126.54  3.000
 BVX  CHB  C4A  C3A  129.00  3.000
 BVX  C3A  C4A  NA   111.87  3.000
 BVX  CHB  C4A  NA   119.09  3.000
 BVX  H6   CMA  H5   107.38  3.000
 BVX  H6   CMA  H4   107.23  3.000
 BVX  H5   CMA  H4   106.60  3.000
 BVX  H6   CMA  C3A  111.61  3.000
 BVX  H5   CMA  C3A  113.09  3.000
 BVX  H4   CMA  C3A  110.63  3.000
 BVX  H8   CAA  H7   105.91  3.000
 BVX  H8   CAA  CBA  109.10  3.000
 BVX  H7   CAA  CBA  108.60  3.000
 BVX  H8   CAA  C2A  108.06  3.000
 BVX  H7   CAA  C2A  110.20  3.000
 BVX  CBA  CAA  C2A  114.61  3.000
 BVX  H10  CBA  H9   106.04  3.000
 BVX  H10  CBA  CGA  110.45  3.000
 BVX  H9   CBA  CGA  106.62  3.000
 BVX  H10  CBA  CAA  110.09  3.000
 BVX  H9   CBA  CAA  107.71  3.000
 BVX  CGA  CBA  CAA  115.43  3.000
 BVX  O2A  CGA  O1A  126.43  3.000
 BVX  O1A  CGA  CBA  116.50  3.000
 BVX  O2A  CGA  CBA  117.02  3.000
 BVX  H12  CHB  C1B  116.77  3.000
 BVX  H12  CHB  C4A  115.76  3.000
 BVX  C1B  CHB  C4A  127.28  3.000
 BVX  H13  NB   C4B  122.64  3.000
 BVX  H13  NB   C1B  124.69  3.000
 BVX  C4B  NB   C1B  111.58  3.000
 BVX  C2B  C1B  NB   106.28  3.000
 BVX  NB   C1B  CHB  127.43  3.000
 BVX  C2B  C1B  CHB  126.24  3.000
 BVX  CMB  C2B  C3B  128.86  3.000
 BVX  CMB  C2B  C1B  122.69  3.000
 BVX  C3B  C2B  C1B  108.44  3.000
 BVX  CAB  C3B  C4B  125.20  3.000
 BVX  C4B  C3B  C2B  107.88  3.000
 BVX  CAB  C3B  C2B  126.92  3.000
 BVX  OB   C4B  C3B  129.14  3.000
 BVX  OB   C4B  NB   125.11  3.000
 BVX  C3B  C4B  NB   105.75  3.000
 BVX  H16  CMB  H15  107.73  3.000
 BVX  H16  CMB  H14  107.01  3.000
 BVX  H15  CMB  H14  107.82  3.000
 BVX  H16  CMB  C2B  111.15  3.000
 BVX  H15  CMB  C2B  111.99  3.000
 BVX  H14  CMB  C2B  110.93  3.000
 BVX  H17  CAB  CBB  117.67  3.000
 BVX  H17  CAB  C3B  115.22  3.000
 BVX  CBB  CAB  C3B  127.11  3.000
 BVX  H19  CBB  H18  116.98  3.000
 BVX  H19  CBB  CAB  123.16  3.000
 BVX  H18  CBB  CAB  119.87  3.000
 BVX  H20  NC   C4C  125.79  3.000
 BVX  H20  NC   C1C  121.16  3.000
 BVX  C4C  NC   C1C  110.94  3.000
 BVX  OC   C1C  C2C  128.32  3.000
 BVX  C2C  C1C  NC   106.14  3.000
 BVX  OC   C1C  NC   125.53  3.000
 BVX  CMC  C2C  C3C  130.20  3.000
 BVX  C3C  C2C  C1C  108.19  3.000
 BVX  CMC  C2C  C1C  121.59  3.000
 BVX  CAC  C3C  C4C  123.73  3.000
 BVX  CAC  C3C  C2C  127.85  3.000
 BVX  C4C  C3C  C2C  108.40  3.000
 BVX  CHD  C4C  C3C  125.78  3.000
 BVX  CHD  C4C  NC   127.92  3.000
 BVX  C3C  C4C  NC   106.28  3.000
 BVX  H25  CAC  H24  105.94  3.000
 BVX  H25  CAC  CBC  109.71  3.000
 BVX  H24  CAC  CBC  109.35  3.000
 BVX  H25  CAC  C3C  110.22  3.000
 BVX  H24  CAC  C3C  109.36  3.000
 BVX  CBC  CAC  C3C  112.06  3.000
 BVX  H28  CBC  H27  107.86  3.000
 BVX  H28  CBC  H26  108.03  3.000
 BVX  H27  CBC  H26  107.83  3.000
 BVX  H28  CBC  CAC  110.94  3.000
 BVX  H27  CBC  CAC  111.55  3.000
 BVX  H26  CBC  CAC  110.48  3.000
 BVX  H30  ND   C4D  119.13  3.000
 BVX  H30  ND   C1D  130.28  3.000
 BVX  C4D  ND   C1D  110.32  3.000
 BVX  C2D  C1D  ND   107.82  3.000
 BVX  C2D  C1D  CHD  127.31  3.000
 BVX  ND   C1D  CHD  124.87  3.000
 BVX  CMD  C2D  C3D  128.16  3.000
 BVX  CMD  C2D  C1D  124.52  3.000
 BVX  C3D  C2D  C1D  107.32  3.000
 BVX  CAD  C3D  C4D  124.33  3.000
 BVX  CAD  C3D  C2D  128.77  3.000
 BVX  C4D  C3D  C2D  106.89  3.000
 BVX  C3D  C4D  ND   107.64  3.000
 BVX  C3D  C4D  CHA  129.84  3.000
 BVX  ND   C4D  CHA  122.51  3.000
 BVX  O2D  CGD  O1D  126.62  3.000
 BVX  O1D  CGD  CBD  116.67  3.000
 BVX  O2D  CGD  CBD  116.67  3.000
 BVX  H33  CMD  H32  107.79  3.000
 BVX  H33  CMD  H31  107.38  3.000
 BVX  H32  CMD  H31  106.97  3.000
 BVX  H33  CMD  C2D  111.59  3.000
 BVX  H32  CMD  C2D  111.26  3.000
 BVX  H31  CMD  C2D  111.61  3.000
 BVX  H29  CHD  C1D  115.28  3.000
 BVX  H29  CHD  C4C  116.31  3.000
 BVX  C1D  CHD  C4C  128.41  3.000
 BVX  H23  CMC  H22  106.86  3.000
 BVX  H23  CMC  H21  107.97  3.000
 BVX  H22  CMC  H21  107.60  3.000
 BVX  H23  CMC  C2C  111.23  3.000
 BVX  H22  CMC  C2C  111.08  3.000
 BVX  H21  CMC  C2C  111.88  3.000
 BVX  H35  CAD  H34  106.25  3.000
 BVX  H35  CAD  CBD  109.39  3.000
 BVX  H34  CAD  CBD  108.69  3.000
 BVX  H35  CAD  C3D  109.90  3.000
 BVX  H34  CAD  C3D  108.95  3.000
 BVX  CBD  CAD  C3D  113.40  3.000
 BVX  H37  CBD  H36  105.97  3.000
 BVX  H37  CBD  CGD  107.74  3.000
 BVX  H36  CBD  CGD  110.06  3.000
 BVX  H37  CBD  CAD  107.96  3.000
 BVX  H36  CBD  CAD  109.82  3.000
 BVX  CGD  CBD  CAD  114.86  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_20  H20  NC   C1C  C2C   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  Var_01    C4D  CHA  C1A  NA     -0.42   0.0  2
 BVX  Var_02    C2B  C1B  CHB  C4A  -179.83   0.0  2
 BVX  Var_03    C1D  CHD  C4C  NC     -3.77   0.0  2
 BVX  Var_04    C1B  CHB  C4A  NA   -139.95  30.0  3
 BVX  Var_05    ND   C4D  CHA  C1A     1.76  30.0  2
 BVX  Var_06    ND   C1D  CHD  C4C   -15.36  30.0  2
 BVX  Var_07    CBA  CAA  C2A  C1A   -80.33  30.0  3
 BVX  Var_08    CBB  CAB  C3B  C2B  -178.59  30.0  1
 BVX  Var_09    CBC  CAC  C3C  C2C   -97.00  30.0  3
 BVX  Var_10    CBD  CAD  C3D  C2D   106.50  30.0  2
 BVX  Var_11    H4   CMA  C3A  C2A   -35.66  30.0  3
 BVX  Var_12    H14  CMB  C2B  C1B    63.12  30.0  3
 BVX  Var_13    H21  CMC  C2C  C1C   174.21  30.0  3
 BVX  Var_14    H31  CMD  C2D  C1D    75.46  30.0  2
 BVX  Var_15    CGA  CBA  CAA  C2A    82.40  30.0  2
 BVX  Var_16    CGD  CBD  CAD  C3D   -66.36  30.0  3
 BVX  Var_17    H26  CBC  CAC  C3C   179.49  30.0  3
 BVX  Var_18    O2A  CGA  CBA  CAA  -140.42  30.0  3
 BVX  Var_19    O2D  CGD  CBD  CAD   143.39  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
 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  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-4  OC   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  H30  0.020
 BVX  plan-5  CMD  0.020
 BVX  plan-5  CHD  0.020
 BVX  plan-5  CAD  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-7  CGD  0.020
 BVX  plan-7  O1D  0.020
 BVX  plan-7  O2D  0.020
 BVX  plan-7  CBD  0.020

