# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 12:09:06 2022
#   Inital geometry file: a 343 line input string
#   Ligand name: 3-(alpha-D-galactopyranosyloxy)-N-(3-{4-[3-({2-[(3-{4-[3-({[3-(hexopyranosyloxy)-5-nitrophenyl]carbonyl}amino)propyl]piperazin-1-yl}propyl)amino]-3,4-dioxocyclobut-1-en-1-yl}amino)propyl]piperazin-1-yl}propyl)-5-nitrobenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@H](Oc2cc(cc(c2)[N+]([O-])=O)C(=O)NCCCN3CCN(CCCNC4=C(NCCCN5CCN(CCCNC(=O)c6cc(OC7OC(CO)C(O)C(O)C7O)cc(c6)[N+]([O-])=O)CC5)C(=O)C4=O)CC3)[C@H](O)[C@@H](O)[C@H]1O
#
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
 BV1  BV1  "[3-(4-{3-[3-NITRO-5-(GALACTOPYRANOSYLOXY)-BENZOYLAMINO]-PROPYL}-PIPERAZIN-1-YL)-PROPYLAMINO] -2-(3-{4-[3-(3-NITRO-5-[GALACTOPYRANOSYLOXY]-BENZOYLAMINO)-PROPYL]-PIPERAZIN-1-YL} -PROPYL-AMINO)-3,4-DIOXO-CYCLOBUTENE"  ligand  152  80  .  2022-03-15  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BV1
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
 BV1  N9    N  NH1    0  -0.640   9.9696   5.1909  -4.2342
 BV1  C38   C  C      0   0.555  10.6421   4.1518  -4.7367
 BV1  O12   O  O      0  -0.485  10.8803   3.9977  -5.9269
 BV1  C39   C  CR6    0  -0.017  11.1180   3.1435  -3.7280
 BV1  C44   C  CR16   0  -0.368  11.2427   3.4432  -2.3758
 BV1  C40   C  CR16   0  -0.316  11.4568   1.8787  -4.1891
 BV1  C41   C  CR6    0   0.295  11.8868   0.9330  -3.2759
 BV1  N10   N  N      1   0.328  12.2282  -0.4035  -3.7514
 BV1  O15   O  O     -1  -0.370  12.1230  -0.6280  -4.9328
 BV1  O14   O  O      0  -0.369  12.5985  -1.2150  -2.9377
 BV1  C42   C  CR16   0  -0.354  12.0118   1.2080  -1.9231
 BV1  C43   C  CR6    0   0.398  11.6823   2.4780  -1.4779
 BV1  O13   O  O2     0  -0.509  11.7648   2.7432  -0.1484
 BV1  C45   C  CH1    0   0.231  12.8884   3.4853   0.2844
 BV1  O16   O  O2     0  -0.491  12.7902   4.8277  -0.0680
 BV1  C46   C  CH1    0  -0.076  11.7055   5.5345   0.5314
 BV1  C50   C  CH2    0  -0.175  11.6842   6.9226  -0.0825
 BV1  O20   O  OH1    0  -0.651  11.4248   6.8868  -1.4665
 BV1  C47   C  CH1    0  -0.008  11.8381   5.5282   2.0494
 BV1  O17   O  OH1    0  -0.658  12.9296   6.2858   2.5096
 BV1  C48   C  CH1    0   0.032  11.8746   4.0702   2.5143
 BV1  O18   O  OH1    0  -0.666  12.0338   4.0443   3.9064
 BV1  C49   C  CH1    0  -0.036  12.9991   3.3193   1.8042
 BV1  O19   O  OH1    0  -0.662  12.9490   1.9743   2.1949
 BV1  C1    C  CH2    0  -0.192   1.9317   1.9260   2.4819
 BV1  C2    C  CH1    0  -0.020   0.7784   2.8153   2.0437
 BV1  O2    O  O2     0  -0.475  -0.2297   2.7725   3.0384
 BV1  C3    C  CH1    0   0.275  -1.2751   3.6601   2.7836
 BV1  O3    O  O2     0  -0.505  -2.1668   3.5816   3.8546
 BV1  C4    C  CR6    0   0.402  -1.7762   4.2130   4.9958
 BV1  C5    C  CR16   0  -0.374  -1.8540   5.5966   5.0874
 BV1  C6    C  CR6    0  -0.026  -1.4877   6.2448   6.2627
 BV1  C7    C  CR16   0  -0.312  -1.0767   5.4981   7.3591
 BV1  C8    C  CR6    0   0.296  -1.0117   4.1216   7.2414
 BV1  C9    C  CR16   0  -0.354  -1.3410   3.4576   6.0708
 BV1  N1    N  N      1   0.329  -0.5700   3.3362   8.3897
 BV1  O4    O  O     -1  -0.369  -0.3030   3.9258   9.4083
 BV1  O5    O  O      0  -0.368  -0.4977   2.1384   8.2596
 BV1  C10   C  C      0   0.545  -1.4951   7.7407   6.4104
 BV1  O6    O  O      0  -0.474  -1.5164   8.2563   7.5180
 BV1  N2    N  NH1    0  -0.635  -1.4469   8.4374   5.2666
 BV1  C11   C  CH2    0  -0.304  -1.1170   9.8476   5.2161
 BV1  C12   C  CH2    0  -0.475   0.3772  10.1162   5.4376
 BV1  N3    N  NT     0  -0.430   0.8628   8.6407   3.4997
 BV1  C14   C  CH2    0  -0.284   1.2853   9.5944   2.4923
 BV1  C15   C  CH2    0  -0.291   0.7631   9.2020   1.1241
 BV1  N4    N  NT     0  -0.404   1.1940   7.8619   0.7772
 BV1  C16   C  CH2    0  -0.296   0.7682   6.9218   1.7853
 BV1  C17   C  CH2    0  -0.291   1.3062   7.3072   3.1488
 BV1  C18   C  CH2    0  -0.285   0.7908   7.4612  -0.5550
 BV1  C19   C  CH2    0  -0.475   1.5809   8.1637  -1.6528
 BV1  C20   C  CH2    0  -0.315   3.0899   8.0952  -1.4391
 BV1  C21   C  C      0   0.261   3.8157   6.1660  -0.0746
 BV1  C22   C  C      0   0.280   4.2846   6.5357   1.2043
 BV1  N6    N  NH1    0  -0.637   4.7531   7.6076   1.8219
 BV1  C23   C  CH2    0  -0.314   5.4548   8.7081   1.1891
 BV1  C24   C  CH2    0  -0.485   6.9582   8.6333   1.4293
 BV1  N7    N  NT     0  -0.407   7.1317   6.8276  -0.2642
 BV1  C26   C  CH2    0  -0.300   7.6364   7.6463  -1.3484
 BV1  C27   C  CH2    0  -0.293   7.0937   7.1661  -2.6799
 BV1  N8    N  NT     0  -0.435   7.4694   5.7818  -2.8963
 BV1  C28   C  CH2    0  -0.287   6.9425   4.9580  -1.8262
 BV1  C29   C  CH2    0  -0.289   7.4627   5.4368  -0.4852
 BV1  C30   C  CH2    0  -0.280   7.1113   5.2756  -4.2077
 BV1  C31   C  CH2    0  -0.484   7.8785   5.9440  -5.3497
 BV1  C32   C  CH2    0  -0.308   9.3462   6.2313  -5.0193
 BV1  C33   C  C      0   0.222   4.0223   5.2002   1.7227
 BV1  O7    O  OC     0  -0.474   4.0333   4.7075   2.8423
 BV1  C34   C  C      0   0.216   3.6833   4.7690   0.3352
 BV1  O8    O  OC     0  -0.441   3.4118   3.7334  -0.2415
 BV1  C35   C  CH1    0  -0.061  -2.0131   3.3095   1.4954
 BV1  O9    O  OH1    0  -0.664  -2.7224   2.1031   1.5920
 BV1  C36   C  CH1    0   0.017  -0.9871   3.3166   0.3522
 BV1  O10   O  OH1    0  -0.658  -1.5707   3.0116  -0.8824
 BV1  C37   C  CH1    0  -0.049   0.2079   2.4183   0.6801
 BV1  O11   O  OH1    0  -0.679  -0.2494   1.0806   0.6707
 BV1  HN9   H  HNH1   0   0.398   9.6370   5.1772  -3.2801
 BV1  H44   H  HCR6   0   0.270  11.0123   4.4337  -2.0074
 BV1  H40   H  HCR6   0   0.299  11.3759   1.6487  -5.2413
 BV1  H42   H  HCR6   0   0.311  12.3495   0.4618  -1.2173
 BV1  H45   H  HCH1   0   0.264  13.7918   3.1113  -0.2105
 BV1  H46   H  HCH1   0   0.230  10.7532   5.0479   0.2798
 BV1  H501  H  HCH2   0   0.224  12.6132   7.4574   0.1402
 BV1  H502  H  HCH2   0   0.230  10.8706   7.4848   0.3819
 BV1  H20   H  HOH1   0   0.454  12.2321   6.6304  -1.9223
 BV1  H47   H  HCH1   0   0.259  10.9442   6.0015   2.4704
 BV1  H17   H  HOH1   0   0.446  13.7280   6.0320   2.0343
 BV1  H48   H  HCH1   0   0.220  10.9154   3.6173   2.2205
 BV1  H18   H  HOH1   0   0.452  12.0185   3.1245   4.1906
 BV1  H49   H  HCH1   0   0.236  13.9575   3.7712   2.0949
 BV1  H19   H  HOH1   0   0.462  13.8116   1.5741   2.0505
 BV1  HO1   H  HOH1   0   0.453   3.1015   3.1776   3.3807
 BV1  H11A  H  HCH2   0   0.210   2.6185   1.8287   1.6311
 BV1  H12   H  HCH2   0   0.225   1.5513   0.9261   2.7055
 BV1  H3    H  HCH1   0   0.191  -0.8827   4.6898   2.6931
 BV1  H5    H  HCR6   0   0.298  -2.2390   6.1503   4.2392
 BV1  H7    H  HCR6   0   0.302  -0.8060   5.9960   8.2784
 BV1  H9    H  HCR6   0   0.312  -1.2837   2.3820   5.9875
 BV1  HN2   H  HNH1   0   0.400  -1.2193   7.9555   4.4101
 BV1  H111  H  HCH2   0   0.253  -1.4180  10.1983   4.2303
 BV1  H112  H  HCH2   0   0.258  -1.7162  10.3913   5.9449
 BV1  H121  H  HCH2   0   0.243   0.6129  11.0975   5.0196
 BV1  H122  H  HCH2   0   0.245   0.5975  10.1809   6.5052
 BV1  H141  H  HCH2   0   0.201   2.3854   9.6682   2.4495
 BV1  H142  H  HCH2   0   0.242   0.9039  10.5855   2.7451
 BV1  H151  H  HCH2   0   0.197  -0.3378   9.2851   1.1167
 BV1  H152  H  HCH2   0   0.242   1.1452   9.9126   0.3888
 BV1  H161  H  HCH2   0   0.215   1.1424   5.9280   1.5236
 BV1  H162  H  HCH2   0   0.195  -0.3341   6.8448   1.8416
 BV1  H171  H  HCH2   0   0.226   0.9329   6.5976   3.8937
 BV1  H172  H  HCH2   0   0.211   2.4031   7.2243   3.1471
 BV1  H181  H  HCH2   0   0.222  -0.2874   7.6131  -0.7257
 BV1  H182  H  HCH2   0   0.221   0.9579   6.3831  -0.6431
 BV1  H191  H  HCH2   0   0.247   1.3011   9.2169  -1.7357
 BV1  H192  H  HCH2   0   0.250   1.3159   7.7070  -2.6099
 BV1  H201  H  HCH2   0   0.258   3.3615   8.6816  -0.5662
 BV1  H202  H  HCH2   0   0.258   3.6116   8.5230  -2.2967
 BV1  HN6   H  HNH1   0   0.399   4.9271   7.4913   2.8104
 BV1  H231  H  HCH2   0   0.256   5.2559   8.6759   0.1218
 BV1  H232  H  HCH2   0   0.259   5.0572   9.6523   1.5651
 BV1  H241  H  HCH2   0   0.247   7.4283   9.4546   0.8829
 BV1  H242  H  HCH2   0   0.252   7.1770   8.8118   2.4854
 BV1  H261  H  HCH2   0   0.210   8.7393   7.6297  -1.3869
 BV1  H262  H  HCH2   0   0.239   7.3343   8.6844  -1.1982
 BV1  H271  H  HCH2   0   0.208   5.9983   7.2927  -2.6966
 BV1  H272  H  HCH2   0   0.242   7.5058   7.7912  -3.4747
 BV1  H281  H  HCH2   0   0.239   7.2557   3.9230  -1.9824
 BV1  H282  H  HCH2   0   0.201   5.8405   4.9647  -1.8138
 BV1  H291  H  HCH2   0   0.234   7.0202   4.8299   0.3091
 BV1  H292  H  HCH2   0   0.189   8.5550   5.2666  -0.4482
 BV1  H301  H  HCH2   0   0.217   6.0295   5.3574  -4.4018
 BV1  H302  H  HCH2   0   0.234   7.3372   4.2058  -4.2121
 BV1  H311  H  HCH2   0   0.241   7.4078   6.8855  -5.6421
 BV1  H312  H  HCH2   0   0.249   7.8129   5.2885  -6.2208
 BV1  H321  H  HCH2   0   0.250   9.4232   7.1490  -4.4354
 BV1  H322  H  HCH2   0   0.261   9.9164   6.3914  -5.9326
 BV1  H35   H  HCH1   0   0.266  -2.7535   4.0928   1.3052
 BV1  HO9   H  HOH1   0   0.448  -2.0970   1.3759   1.7023
 BV1  H36   H  HCH1   0   0.232  -0.6020   4.3392   0.2611
 BV1  H10   H  HOH1   0   0.445  -1.9284   2.1179  -0.8345
 BV1  H37   H  HCH1   0   0.259   0.9834   2.5743  -0.0794
 BV1  H11   H  HOH1   0   0.470   0.4838   0.4843   0.4926
 BV1  C25   C  CH2    0  -0.287   7.5589   7.2872   1.0381
 BV1  N5    N  NH1    0  -0.636   3.5432   6.7294  -1.2409
 BV1  C13   C  CH2    0  -0.293   1.2660   9.0288   4.8399
 BV1  H2    H  HCH1   0   0.201   1.1571   3.8481   1.9483
 BV1  H131  H  HCH2   0   0.225   2.3193   9.3473   4.8771
 BV1  O1    O  OH1    0  -0.689   2.5866   2.3923   3.6294
 BV1  H132  H  HCH2   0   0.232   1.2085   8.1422   5.4767
 BV1  HN5   H  HNH1   0   0.398   3.2763   6.0798  -1.9677
 BV1  H251  H  HCH2   0   0.213   8.6587   7.3574   1.1159
 BV1  H252  H  HCH2   0   0.232   7.2577   6.5354   1.7724

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
 BV1  N9   C38   single    1.336  0.020  1.336
 BV1  N9   C32   single    1.445  0.020  1.445
 BV1  N9   HN9   single    0.860  0.020  1.020
 BV1  C38  O12   double    1.224  0.020  1.224
 BV1  C38  C39   single    1.503  0.020  1.503
 BV1  C39  C44   aromatic  1.391  0.020  1.391
 BV1  C39  C40   aromatic  1.388  0.020  1.388
 BV1  C44  C43   aromatic  1.390  0.020  1.390
 BV1  C44  H44   single    0.930  0.020  1.080
 BV1  C40  C41   aromatic  1.383  0.020  1.383
 BV1  C40  H40   single    0.930  0.020  1.080
 BV1  C41  N10   single    1.459  0.020  1.459
 BV1  C41  C42   aromatic  1.386  0.020  1.386
 BV1  N10  O15   single    1.207  0.020  1.207
 BV1  N10  O14   double    1.207  0.020  1.207
 BV1  C42  C43   aromatic  1.386  0.020  1.386
 BV1  C42  H42   single    0.930  0.020  1.080
 BV1  C43  O13   single    1.358  0.020  1.358
 BV1  O13  C45   single    1.414  0.020  1.414
 BV1  C45  O16   single    1.391  0.020  1.391
 BV1  C45  C49   single    1.533  0.020  1.533
 BV1  C45  H45   single    0.970  0.020  1.090
 BV1  O16  C46   single    1.427  0.020  1.427
 BV1  C46  C50   single    1.518  0.020  1.518
 BV1  C46  C47   single    1.524  0.020  1.524
 BV1  C46  H46   single    0.970  0.020  1.090
 BV1  C50  O20   single    1.409  0.020  1.409
 BV1  C50  H501  single    0.970  0.020  1.090
 BV1  C50  H502  single    0.970  0.020  1.090
 BV1  O20  H20   single    0.850  0.020  0.980
 BV1  C47  O17   single    1.406  0.020  1.406
 BV1  C47  C48   single    1.531  0.020  1.531
 BV1  C47  H47   single    0.970  0.020  1.090
 BV1  O17  H17   single    0.850  0.020  0.980
 BV1  C48  O18   single    1.401  0.020  1.401
 BV1  C48  C49   single    1.527  0.020  1.527
 BV1  C48  H48   single    0.970  0.020  1.090
 BV1  O18  H18   single    0.850  0.020  0.980
 BV1  C49  O19   single    1.401  0.020  1.401
 BV1  C49  H49   single    0.970  0.020  1.090
 BV1  O19  H19   single    0.850  0.020  0.980
 BV1  O1   C1    single    1.401  0.020  1.401
 BV1  O1   HO1   single    0.850  0.020  0.980
 BV1  C1   C2    single    1.521  0.020  1.521
 BV1  C1   H11A  single    0.970  0.020  1.090
 BV1  C1   H12   single    0.970  0.020  1.090
 BV1  C2   O2    single    1.417  0.020  1.417
 BV1  C2   C37   single    1.530  0.020  1.530
 BV1  C2   H2    single    0.970  0.020  1.090
 BV1  O2   C3    single    1.395  0.020  1.395
 BV1  C3   O3    single    1.396  0.020  1.396
 BV1  C3   C35   single    1.525  0.020  1.525
 BV1  C3   H3    single    0.970  0.020  1.090
 BV1  O3   C4    single    1.361  0.020  1.361
 BV1  C4   C5    aromatic  1.389  0.020  1.389
 BV1  C4   C9    aromatic  1.384  0.020  1.384
 BV1  C5   C6    aromatic  1.391  0.020  1.391
 BV1  C5   H5    single    0.930  0.020  1.080
 BV1  C6   C7    aromatic  1.389  0.020  1.389
 BV1  C6   C10   single    1.503  0.020  1.503
 BV1  C7   C8    aromatic  1.383  0.020  1.383
 BV1  C7   H7    single    0.930  0.020  1.080
 BV1  C8   C9    aromatic  1.385  0.020  1.385
 BV1  C8   N1    single    1.460  0.020  1.460
 BV1  C9   H9    single    0.930  0.020  1.080
 BV1  N1   O4    single    1.207  0.020  1.207
 BV1  N1   O5    double    1.207  0.020  1.207
 BV1  C10  O6    double    1.222  0.020  1.222
 BV1  C10  N2    single    1.340  0.020  1.340
 BV1  N2   C11   single    1.449  0.020  1.449
 BV1  N2   HN2   single    0.890  0.020  1.040
 BV1  C11  C12   single    1.534  0.020  1.534
 BV1  C11  H111  single    0.970  0.020  1.090
 BV1  C11  H112  single    0.970  0.020  1.090
 BV1  C12  C13   single    1.526  0.020  1.526
 BV1  C12  H121  single    0.970  0.020  1.090
 BV1  C12  H122  single    0.970  0.020  1.090
 BV1  C13  N3    single    1.452  0.020  1.452
 BV1  C13  H131  single    0.970  0.020  1.090
 BV1  C13  H132  single    0.970  0.020  1.090
 BV1  N3   C14   single    1.450  0.020  1.450
 BV1  N3   C17   single    1.448  0.020  1.448
 BV1  C14  C15   single    1.516  0.020  1.516
 BV1  C14  H141  single    0.970  0.020  1.090
 BV1  C14  H142  single    0.970  0.020  1.090
 BV1  C15  N4    single    1.450  0.020  1.450
 BV1  C15  H151  single    0.970  0.020  1.090
 BV1  C15  H152  single    0.970  0.020  1.090
 BV1  N4   C16   single    1.443  0.020  1.443
 BV1  N4   C18   single    1.448  0.020  1.448
 BV1  C16  C17   single    1.516  0.020  1.516
 BV1  C16  H161  single    0.970  0.020  1.090
 BV1  C16  H162  single    0.970  0.020  1.090
 BV1  C17  H171  single    0.970  0.020  1.090
 BV1  C17  H172  single    0.970  0.020  1.090
 BV1  C18  C19   single    1.524  0.020  1.524
 BV1  C18  H181  single    0.970  0.020  1.090
 BV1  C18  H182  single    0.970  0.020  1.090
 BV1  C19  C20   single    1.526  0.020  1.526
 BV1  C19  H191  single    0.970  0.020  1.090
 BV1  C19  H192  single    0.970  0.020  1.090
 BV1  C20  N5    single    1.453  0.020  1.453
 BV1  C20  H201  single    0.970  0.020  1.090
 BV1  C20  H202  single    0.970  0.020  1.090
 BV1  N5   C21   single    1.324  0.020  1.324
 BV1  N5   HN5   single    0.890  0.020  1.040
 BV1  C21  C22   aromatic  1.411  0.020  1.411
 BV1  C21  C34   aromatic  1.462  0.020  1.462
 BV1  C22  N6    single    1.323  0.020  1.323
 BV1  C22  C33   aromatic  1.456  0.020  1.456
 BV1  N6   C23   single    1.451  0.020  1.451
 BV1  N6   HN6   single    0.890  0.020  1.040
 BV1  C23  C24   single    1.524  0.020  1.524
 BV1  C23  H231  single    0.970  0.020  1.090
 BV1  C23  H232  single    0.970  0.020  1.090
 BV1  C24  C25   single    1.525  0.020  1.525
 BV1  C24  H241  single    0.970  0.020  1.090
 BV1  C24  H242  single    0.970  0.020  1.090
 BV1  C25  N7    single    1.446  0.020  1.446
 BV1  C25  H251  single    0.970  0.020  1.090
 BV1  C25  H252  single    0.970  0.020  1.090
 BV1  N7   C26   single    1.449  0.020  1.449
 BV1  N7   C29   single    1.447  0.020  1.447
 BV1  C26  C27   single    1.516  0.020  1.516
 BV1  C26  H261  single    0.970  0.020  1.090
 BV1  C26  H262  single    0.970  0.020  1.090
 BV1  C27  N8    single    1.451  0.020  1.451
 BV1  C27  H271  single    0.970  0.020  1.090
 BV1  C27  H272  single    0.970  0.020  1.090
 BV1  N8   C28   single    1.450  0.020  1.450
 BV1  N8   C30   single    1.451  0.020  1.451
 BV1  C28  C29   single    1.516  0.020  1.516
 BV1  C28  H281  single    0.970  0.020  1.090
 BV1  C28  H282  single    0.970  0.020  1.090
 BV1  C29  H291  single    0.970  0.020  1.090
 BV1  C29  H292  single    0.970  0.020  1.090
 BV1  C30  C31   single    1.530  0.020  1.530
 BV1  C30  H301  single    0.970  0.020  1.090
 BV1  C30  H302  single    0.970  0.020  1.090
 BV1  C31  C32   single    1.532  0.020  1.532
 BV1  C31  H311  single    0.970  0.020  1.090
 BV1  C31  H312  single    0.970  0.020  1.090
 BV1  C32  H321  single    0.970  0.020  1.090
 BV1  C32  H322  single    0.970  0.020  1.090
 BV1  C33  O7    double    1.223  0.020  1.223
 BV1  C33  C34   aromatic  1.492  0.020  1.492
 BV1  C34  O8    double    1.216  0.020  1.216
 BV1  C35  O9    single    1.403  0.020  1.403
 BV1  C35  C36   single    1.536  0.020  1.536
 BV1  C35  H35   single    0.970  0.020  1.090
 BV1  O9   HO9   single    0.850  0.020  0.980
 BV1  C36  O10   single    1.399  0.020  1.399
 BV1  C36  C37   single    1.531  0.020  1.531
 BV1  C36  H36   single    0.970  0.020  1.090
 BV1  O10  H10   single    0.850  0.020  0.980
 BV1  C37  O11   single    1.414  0.020  1.414
 BV1  C37  H37   single    0.970  0.020  1.090
 BV1  O11  H11   single    0.850  0.020  0.980

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
 BV1  HN9   N9   C32   112.38  3.000
 BV1  HN9   N9   C38   120.69  3.000
 BV1  C32   N9   C38   124.96  3.000
 BV1  C39   C38  O12   120.43  3.000
 BV1  C39   C38  N9    115.38  3.000
 BV1  O12   C38  N9    124.19  3.000
 BV1  C40   C39  C44   119.83  3.000
 BV1  C40   C39  C38   117.74  3.000
 BV1  C44   C39  C38   122.43  3.000
 BV1  H44   C44  C43   118.90  3.000
 BV1  H44   C44  C39   120.63  3.000
 BV1  C43   C44  C39   120.46  3.000
 BV1  H40   C40  C41   121.39  3.000
 BV1  H40   C40  C39   119.96  3.000
 BV1  C41   C40  C39   118.65  3.000
 BV1  C42   C41  N10   118.60  3.000
 BV1  C42   C41  C40   122.46  3.000
 BV1  N10   C41  C40   118.94  3.000
 BV1  O14   N10  O15   124.15  3.000
 BV1  O14   N10  C41   117.89  3.000
 BV1  O15   N10  C41   117.96  3.000
 BV1  H42   C42  C43   119.81  3.000
 BV1  H42   C42  C41   121.89  3.000
 BV1  C43   C42  C41   118.29  3.000
 BV1  O13   C43  C42   118.62  3.000
 BV1  O13   C43  C44   121.07  3.000
 BV1  C42   C43  C44   120.28  3.000
 BV1  C45   O13  C43   116.75  3.000
 BV1  H45   C45  C49   110.56  3.000
 BV1  H45   C45  O16   105.85  3.000
 BV1  C49   C45  O16   111.14  3.000
 BV1  H45   C45  O13   109.74  3.000
 BV1  C49   C45  O13   107.69  3.000
 BV1  O16   C45  O13   111.88  3.000
 BV1  C46   O16  C45   115.17  3.000
 BV1  H46   C46  C47   107.56  3.000
 BV1  H46   C46  C50   107.47  3.000
 BV1  C47   C46  C50   114.07  3.000
 BV1  H46   C46  O16   110.08  3.000
 BV1  C47   C46  O16   110.51  3.000
 BV1  C50   C46  O16   107.08  3.000
 BV1  H502  C50  H501  107.10  3.000
 BV1  H502  C50  O20   107.07  3.000
 BV1  H501  C50  O20   111.63  3.000
 BV1  H502  C50  C46   108.00  3.000
 BV1  H501  C50  C46   110.64  3.000
 BV1  O20   C50  C46   112.14  3.000
 BV1  H20   O20  C50   108.53  3.000
 BV1  H47   C47  C48   108.32  3.000
 BV1  H47   C47  O17   105.95  3.000
 BV1  C48   C47  O17   113.28  3.000
 BV1  H47   C47  C46   108.07  3.000
 BV1  C48   C47  C46   107.97  3.000
 BV1  O17   C47  C46   113.04  3.000
 BV1  H17   O17  C47   109.88  3.000
 BV1  H48   C48  C49   108.38  3.000
 BV1  H48   C48  O18   110.89  3.000
 BV1  C49   C48  O18   111.66  3.000
 BV1  H48   C48  C47   106.86  3.000
 BV1  C49   C48  C47   110.16  3.000
 BV1  O18   C48  C47   108.78  3.000
 BV1  H18   O18  C48   108.01  3.000
 BV1  H49   C49  O19   110.62  3.000
 BV1  H49   C49  C48   108.48  3.000
 BV1  O19   C49  C48   108.42  3.000
 BV1  H49   C49  C45   106.31  3.000
 BV1  O19   C49  C45   112.20  3.000
 BV1  C48   C49  C45   110.77  3.000
 BV1  H19   O19  C49   109.00  3.000
 BV1  H12   C1   H11A  107.17  3.000
 BV1  H12   C1   C2    109.27  3.000
 BV1  H11A  C1   C2    107.64  3.000
 BV1  H12   C1   O1    107.43  3.000
 BV1  H11A  C1   O1    111.83  3.000
 BV1  C2    C1   O1    113.32  3.000
 BV1  H2    C2   C37   107.07  3.000
 BV1  H2    C2   O2    109.45  3.000
 BV1  C37   C2   O2    110.64  3.000
 BV1  H2    C2   C1    108.16  3.000
 BV1  C37   C2   C1    112.81  3.000
 BV1  O2    C2   C1    108.64  3.000
 BV1  C3    O2   C2    112.69  3.000
 BV1  H3    C3   C35   108.46  3.000
 BV1  H3    C3   O3    109.99  3.000
 BV1  C35   C3   O3    109.02  3.000
 BV1  H3    C3   O2    109.98  3.000
 BV1  C35   C3   O2    111.75  3.000
 BV1  O3    C3   O2    107.63  3.000
 BV1  C4    O3   C3    115.71  3.000
 BV1  C9    C4   C5    120.67  3.000
 BV1  C9    C4   O3    119.22  3.000
 BV1  C5    C4   O3    120.08  3.000
 BV1  H5    C5   C6    121.11  3.000
 BV1  H5    C5   C4    118.51  3.000
 BV1  C6    C5   C4    120.34  3.000
 BV1  C10   C6   C7    117.32  3.000
 BV1  C10   C6   C5    123.05  3.000
 BV1  C7    C6   C5    119.63  3.000
 BV1  H7    C7   C8    121.30  3.000
 BV1  H7    C7   C6    119.89  3.000
 BV1  C8    C7   C6    118.81  3.000
 BV1  N1    C8   C9    118.60  3.000
 BV1  N1    C8   C7    118.87  3.000
 BV1  C9    C8   C7    122.53  3.000
 BV1  H9    C9   C8    121.99  3.000
 BV1  H9    C9   C4    120.01  3.000
 BV1  C8    C9   C4    117.99  3.000
 BV1  O5    N1   O4    124.22  3.000
 BV1  O5    N1   C8    117.86  3.000
 BV1  O4    N1   C8    117.91  3.000
 BV1  N2    C10  O6    123.71  3.000
 BV1  N2    C10  C6    115.67  3.000
 BV1  O6    C10  C6    120.60  3.000
 BV1  HN2   N2   C11   112.58  3.000
 BV1  HN2   N2   C10   118.98  3.000
 BV1  C11   N2   C10   122.94  3.000
 BV1  H112  C11  H111  107.04  3.000
 BV1  H112  C11  C12   110.60  3.000
 BV1  H111  C11  C12   110.10  3.000
 BV1  H112  C11  N2    109.71  3.000
 BV1  H111  C11  N2    106.38  3.000
 BV1  C12   C11  N2    112.77  3.000
 BV1  H122  C12  H121  106.10  3.000
 BV1  H122  C12  C13   107.91  3.000
 BV1  H121  C12  C13   111.38  3.000
 BV1  H122  C12  C11   110.37  3.000
 BV1  H121  C12  C11   108.19  3.000
 BV1  C13   C12  C11   112.70  3.000
 BV1  C17   N3   C14   110.37  3.000
 BV1  C17   N3   C13   112.62  3.000
 BV1  C14   N3   C13   112.61  3.000
 BV1  H142  C14  H141  107.25  3.000
 BV1  H142  C14  C15   108.88  3.000
 BV1  H141  C14  C15   109.01  3.000
 BV1  H142  C14  N3    109.54  3.000
 BV1  H141  C14  N3    111.19  3.000
 BV1  C15   C14  N3    110.88  3.000
 BV1  H152  C15  H151  107.19  3.000
 BV1  H152  C15  N4    109.66  3.000
 BV1  H151  C15  N4    111.37  3.000
 BV1  H152  C15  C14   108.59  3.000
 BV1  H151  C15  C14   109.27  3.000
 BV1  N4    C15  C14   110.66  3.000
 BV1  C18   N4   C16   112.35  3.000
 BV1  C18   N4   C15   113.15  3.000
 BV1  C16   N4   C15   110.33  3.000
 BV1  H162  C16  H161  106.85  3.000
 BV1  H162  C16  C17   109.00  3.000
 BV1  H161  C16  C17   108.96  3.000
 BV1  H162  C16  N4    112.02  3.000
 BV1  H161  C16  N4    108.90  3.000
 BV1  C17   C16  N4    110.99  3.000
 BV1  H172  C17  H171  107.00  3.000
 BV1  H172  C17  C16   109.47  3.000
 BV1  H171  C17  C16   109.05  3.000
 BV1  H172  C17  N3    112.03  3.000
 BV1  H171  C17  N3    109.12  3.000
 BV1  C16   C17  N3    110.08  3.000
 BV1  H182  C18  H181  105.82  3.000
 BV1  H182  C18  C19   108.48  3.000
 BV1  H181  C18  C19   109.40  3.000
 BV1  H182  C18  N4    107.70  3.000
 BV1  H181  C18  N4    112.12  3.000
 BV1  C19   C18  N4    113.00  3.000
 BV1  H192  C19  H191  105.91  3.000
 BV1  H192  C19  C20   110.10  3.000
 BV1  H191  C19  C20   107.88  3.000
 BV1  H192  C19  C18   108.21  3.000
 BV1  H191  C19  C18   111.48  3.000
 BV1  C20   C19  C18   113.03  3.000
 BV1  H202  C20  H201  107.49  3.000
 BV1  H202  C20  N5    109.07  3.000
 BV1  H201  C20  N5    108.66  3.000
 BV1  H202  C20  C19   110.19  3.000
 BV1  H201  C20  C19   109.61  3.000
 BV1  N5    C20  C19   111.71  3.000
 BV1  C34   C21  C22    91.51  3.000
 BV1  C34   C21  N5    129.43  3.000
 BV1  C22   C21  N5    139.06  3.000
 BV1  C33   C22  N6    129.84  3.000
 BV1  C33   C22  C21    91.29  3.000
 BV1  N6    C22  C21   138.85  3.000
 BV1  HN6   N6   C23   115.52  3.000
 BV1  HN6   N6   C22   115.12  3.000
 BV1  C23   N6   C22   125.62  3.000
 BV1  H232  C23  H231  107.31  3.000
 BV1  H232  C23  C24   110.34  3.000
 BV1  H231  C23  C24   109.51  3.000
 BV1  H232  C23  N6    109.26  3.000
 BV1  H231  C23  N6    108.52  3.000
 BV1  C24   C23  N6    111.78  3.000
 BV1  H242  C24  H241  105.92  3.000
 BV1  H242  C24  C25   108.25  3.000
 BV1  H241  C24  C25   111.45  3.000
 BV1  H242  C24  C23   109.98  3.000
 BV1  H241  C24  C23   107.97  3.000
 BV1  C25   C24  C23   113.04  3.000
 BV1  C29   N7   C26   110.44  3.000
 BV1  C29   N7   C25   112.07  3.000
 BV1  C26   N7   C25   113.04  3.000
 BV1  H262  C26  H261  107.20  3.000
 BV1  H262  C26  C27   108.85  3.000
 BV1  H261  C26  C27   108.80  3.000
 BV1  H262  C26  N7    109.76  3.000
 BV1  H261  C26  N7    111.44  3.000
 BV1  C27   C26  N7    110.70  3.000
 BV1  H272  C27  H271  107.35  3.000
 BV1  H272  C27  N8    109.88  3.000
 BV1  H271  C27  N8    111.38  3.000
 BV1  H272  C27  C26   108.83  3.000
 BV1  H271  C27  C26   109.42  3.000
 BV1  N8    C27  C26   109.92  3.000
 BV1  C30   N8   C28   112.30  3.000
 BV1  C30   N8   C27   113.83  3.000
 BV1  C28   N8   C27   109.76  3.000
 BV1  H282  C28  H281  107.09  3.000
 BV1  H282  C28  C29   109.34  3.000
 BV1  H281  C28  C29   109.10  3.000
 BV1  H282  C28  N8    111.61  3.000
 BV1  H281  C28  N8    109.19  3.000
 BV1  C29   C28  N8    110.42  3.000
 BV1  H292  C29  H291  106.86  3.000
 BV1  H292  C29  C28   108.65  3.000
 BV1  H291  C29  C28   109.18  3.000
 BV1  H292  C29  N7    111.64  3.000
 BV1  H291  C29  N7    109.28  3.000
 BV1  C28   C29  N7    111.12  3.000
 BV1  H302  C30  H301  105.95  3.000
 BV1  H302  C30  C31   108.72  3.000
 BV1  H301  C30  C31   109.17  3.000
 BV1  H302  C30  N8    107.10  3.000
 BV1  H301  C30  N8    112.06  3.000
 BV1  C31   C30  N8    113.50  3.000
 BV1  H312  C31  H311  106.14  3.000
 BV1  H312  C31  C32   110.01  3.000
 BV1  H311  C31  C32   108.00  3.000
 BV1  H312  C31  C30   107.64  3.000
 BV1  H311  C31  C30   111.12  3.000
 BV1  C32   C31  C30   113.67  3.000
 BV1  H322  C32  H321  106.77  3.000
 BV1  H322  C32  C31   110.40  3.000
 BV1  H321  C32  C31   109.94  3.000
 BV1  H322  C32  N9    109.62  3.000
 BV1  H321  C32  N9    106.54  3.000
 BV1  C31   C32  N9    113.30  3.000
 BV1  C34   C33  O7    137.46  3.000
 BV1  C34   C33  C22    88.56  3.000
 BV1  O7    C33  C22   133.90  3.000
 BV1  O8    C34  C33   137.55  3.000
 BV1  O8    C34  C21   134.51  3.000
 BV1  C33   C34  C21    87.93  3.000
 BV1  H35   C35  C36   108.61  3.000
 BV1  H35   C35  O9    106.58  3.000
 BV1  C36   C35  O9    113.14  3.000
 BV1  H35   C35  C3    108.04  3.000
 BV1  C36   C35  C3    107.71  3.000
 BV1  O9    C35  C3    112.59  3.000
 BV1  HO9   O9   C35   109.16  3.000
 BV1  H36   C36  C37   106.92  3.000
 BV1  H36   C36  O10   106.05  3.000
 BV1  C37   C36  O10   112.75  3.000
 BV1  H36   C36  C35   107.50  3.000
 BV1  C37   C36  C35   111.06  3.000
 BV1  O10   C36  C35   112.15  3.000
 BV1  H10   O10  C36   108.24  3.000
 BV1  H37   C37  O11   111.03  3.000
 BV1  H37   C37  C36   108.68  3.000
 BV1  O11   C37  C36   107.54  3.000
 BV1  H37   C37  C2    108.46  3.000
 BV1  O11   C37  C2    111.84  3.000
 BV1  C36   C37  C2    109.25  3.000
 BV1  H11   O11  C37   109.96  3.000
 BV1  H252  C25  H251  105.71  3.000
 BV1  H252  C25  N7    107.76  3.000
 BV1  H251  C25  N7    112.20  3.000
 BV1  H252  C25  C24   109.04  3.000
 BV1  H251  C25  C24   108.54  3.000
 BV1  N7    C25  C24   113.29  3.000
 BV1  HN5   N5   C21   114.49  3.000
 BV1  HN5   N5   C20   115.07  3.000
 BV1  C21   N5   C20   125.78  3.000
 BV1  H132  C13  H131  105.38  3.000
 BV1  H132  C13  N3    107.83  3.000
 BV1  H131  C13  N3    111.97  3.000
 BV1  H132  C13  C12   108.60  3.000
 BV1  H131  C13  C12   109.74  3.000
 BV1  N3    C13  C12   112.96  3.000
 BV1  HO1   O1   C1    107.89  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
 BV1  CONST_01  C42  C43  C44  C39     0.00   0.0  0
 BV1  CONST_02  C42  C41  C40  C39     0.00   0.0  0
 BV1  CONST_03  C41  C40  C39  C44     0.00   0.0  0
 BV1  CONST_04  C41  C42  C43  C44     0.00   0.0  0
 BV1  CONST_05  C43  C44  C39  C40     0.00   0.0  0
 BV1  CONST_06  C43  C42  C41  C40     0.00   0.0  0
 BV1  CONST_07  C7   C6   C5   C4      0.00   0.0  0
 BV1  CONST_08  C7   C8   C9   C4      0.00   0.0  0
 BV1  CONST_09  C8   C9   C4   C5      0.00   0.0  0
 BV1  CONST_10  C8   C7   C6   C5      0.00   0.0  0
 BV1  CONST_11  C9   C4   C5   C6      0.00   0.0  0
 BV1  CONST_12  C9   C8   C7   C6      0.00   0.0  0
 BV1  CONST_13  C34  C33  C22  C21     0.00   0.0  0
 BV1  CONST_14  C43  C44  C39  C38   180.00   0.0  0
 BV1  CONST_15  C41  C40  C39  C38   180.00   0.0  0
 BV1  CONST_16  O13  C43  C44  C39   180.00   0.0  0
 BV1  CONST_17  N10  C41  C40  C39   180.00   0.0  0
 BV1  CONST_18  O13  C43  C42  C41   180.00   0.0  0
 BV1  CONST_19  C43  C42  C41  N10   180.00   0.0  0
 BV1  CONST_20  C6   C5   C4   O3    180.00   0.0  0
 BV1  CONST_21  C8   C9   C4   O3    180.00   0.0  0
 BV1  CONST_22  C10  C6   C5   C4    180.00   0.0  0
 BV1  CONST_23  N1   C8   C9   C4    180.00   0.0  0
 BV1  CONST_24  N1   C8   C7   C6    180.00   0.0  0
 BV1  CONST_25  C10  C6   C7   C8    180.00   0.0  0
 BV1  CONST_26  C33  C22  C21  N5    180.00   0.0  0
 BV1  CONST_27  C33  C34  C21  N5    180.00   0.0  0
 BV1  CONST_28  O7   C33  C22  C21   180.00   0.0  0
 BV1  CONST_29  O7   C33  C34  C21   180.00   0.0  0
 BV1  CONST_30  O8   C34  C21  C22   180.00   0.0  0
 BV1  CONST_31  O8   C34  C33  C22   180.00   0.0  0
 BV1  CONST_32  C34  C21  C22  N6    180.00   0.0  0
 BV1  CONST_33  C34  C33  C22  N6    180.00   0.0  0
 BV1  CONST_34  H40  C40  C39  C44   180.00   0.0  0
 BV1  CONST_35  H42  C42  C43  C44   180.00   0.0  0
 BV1  CONST_36  H44  C44  C39  C40   180.00   0.0  0
 BV1  CONST_37  H9   C9   C4   C5    180.00   0.0  0
 BV1  CONST_38  H7   C7   C6   C5    180.00   0.0  0
 BV1  CONST_39  H5   C5   C6   C7    180.00   0.0  0
 BV1  CONST_40  O15  N10  C41  C40     0.00   0.0  0
 BV1  CONST_41  O14  N10  C41  C40   180.00   0.0  0
 BV1  CONST_42  C42  C41  N10  O15   180.00   0.0  0
 BV1  CONST_43  C42  C41  N10  O14     0.00   0.0  0
 BV1  CONST_44  O4   N1   C8   C7      0.00   0.0  0
 BV1  CONST_45  O5   N1   C8   C7    180.00   0.0  0
 BV1  CONST_46  O4   N1   C8   C9    180.00   0.0  0
 BV1  CONST_47  O5   N1   C8   C9      0.00   0.0  0
 BV1  CONST_52  HN6  N6   C22  C21   180.00   0.0  0
 BV1  CONST_53  HN5  N5   C21  C22   180.00   0.0  0
 BV1  CONST_54  C32  N9   C38  C39   180.00   0.0  0
 BV1  CONST_56  HN9  N9   C38  C39     0.00   0.0  0
 BV1  CONST_57  HN2  N2   C10  C6      0.00   0.0  0
 BV1  CONST_58  C32  N9   C38  O12     0.00   0.0  0
 BV1  CONST_59  C11  N2   C10  O6      0.00   0.0  0
 BV1  Var_01    N4   C15  C14  N3    -56.64  30.0  1
 BV1  Var_02    N4   C16  C17  N3     58.11  30.0  1
 BV1  Var_03    C16  C17  N3   C14   -57.44  30.0  1
 BV1  Var_04    C16  N4   C15  C14    56.61  30.0  1
 BV1  Var_05    C17  N3   C14  C15    57.12  30.0  1
 BV1  Var_06    C17  C16  N4   C15   -57.59  30.0  1
 BV1  Var_07    N8   C27  C26  N7    -58.64  30.0  1
 BV1  Var_08    N8   C28  C29  N7     57.00  30.0  1
 BV1  Var_09    C28  C29  N7   C26   -55.93  30.0  1
 BV1  Var_10    C28  N8   C27  C26    59.17  30.0  1
 BV1  Var_11    C29  N7   C26  C27    56.77  30.0  1
 BV1  Var_12    C29  C28  N8   C27   -58.38  30.0  1
 BV1  Var_13    C5   C4   O3   C3     76.11  30.0  2
 BV1  Var_14    C44  C39  C38  N9    -19.68  30.0  2
 BV1  Var_15    O6   C10  C6   C5    160.51  30.0  2
 BV1  Var_16    C14  N3   C13  C12    78.00  30.0  3
 BV1  Var_17    C19  C18  N4   C15    72.60  30.0  3
 BV1  Var_18    C26  N7   C25  C24    67.44  30.0  3
 BV1  Var_19    C31  C30  N8   C27    66.33  30.0  3
 BV1  Var_20    N3   C13  C12  C11    44.97  30.0  3
 BV1  Var_21    C20  C19  C18  N4     50.00  30.0  3
 BV1  Var_22    C21  N5   C20  C19   -99.92  30.0  3
 BV1  Var_23    C24  C23  N6   C22  -102.79  30.0  3
 BV1  Var_24    N7   C25  C24  C23    47.36  30.0  3
 BV1  Var_25    C32  C31  C30  N8     38.53  30.0  3
 BV1  Var_26    C30  C31  C32  N9     37.99  30.0  2
 BV1  Var_27    C31  C32  N9   C38    92.19  30.0  3
 BV1  Var_28    C12  C11  N2   C10    74.44  30.0  3
 BV1  Var_29    C13  C12  C11  N2     35.05  30.0  3
 BV1  Var_30    N5   C20  C19  C18    52.99  30.0  3
 BV1  Var_31    C25  C24  C23  N6     53.15  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
 BV1  chir_01  C45  O13  O16  C49  negativ
 BV1  chir_02  C46  O16  C50  C47  positiv
 BV1  chir_03  C47  O17  C46  C48  negativ
 BV1  chir_04  C48  O18  C49  C47  positiv
 BV1  chir_05  C49  O19  C48  C45  positiv
 BV1  chir_06  C2   C1   O2   C37  positiv
 BV1  chir_07  C3   O3   O2   C35  negativ
 BV1  chir_08  C35  O9   C3   C36  negativ
 BV1  chir_09  C36  O10  C35  C37  negativ
 BV1  chir_10  C37  O11  C2   C36  positiv

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
 BV1  plan-1   C22  0.020
 BV1  plan-1   C33  0.020
 BV1  plan-1   O7   0.020
 BV1  plan-1   C34  0.020
 BV1  plan-2   C21  0.020
 BV1  plan-2   C33  0.020
 BV1  plan-2   C34  0.020
 BV1  plan-2   O8   0.020
 BV1  plan-3   C41  0.020
 BV1  plan-3   N10  0.020
 BV1  plan-3   O15  0.020
 BV1  plan-3   O14  0.020
 BV1  plan-4   C38  0.020
 BV1  plan-4   C39  0.020
 BV1  plan-4   C44  0.020
 BV1  plan-4   C40  0.020
 BV1  plan-4   C41  0.020
 BV1  plan-4   N10  0.020
 BV1  plan-4   C42  0.020
 BV1  plan-4   C43  0.020
 BV1  plan-4   O13  0.020
 BV1  plan-4   H44  0.020
 BV1  plan-4   H40  0.020
 BV1  plan-4   H42  0.020
 BV1  plan-5   N9   0.020
 BV1  plan-5   C38  0.020
 BV1  plan-5   O12  0.020
 BV1  plan-5   C39  0.020
 BV1  plan-5   C32  0.020
 BV1  plan-5   HN9  0.020
 BV1  plan-6   C6   0.020
 BV1  plan-6   C10  0.020
 BV1  plan-6   O6   0.020
 BV1  plan-6   N2   0.020
 BV1  plan-6   C11  0.020
 BV1  plan-6   HN2  0.020
 BV1  plan-7   O3   0.020
 BV1  plan-7   C4   0.020
 BV1  plan-7   C5   0.020
 BV1  plan-7   C6   0.020
 BV1  plan-7   C7   0.020
 BV1  plan-7   C8   0.020
 BV1  plan-7   C9   0.020
 BV1  plan-7   N1   0.020
 BV1  plan-7   C10  0.020
 BV1  plan-7   H5   0.020
 BV1  plan-7   H7   0.020
 BV1  plan-7   H9   0.020
 BV1  plan-8   C8   0.020
 BV1  plan-8   N1   0.020
 BV1  plan-8   O4   0.020
 BV1  plan-8   O5   0.020
 BV1  plan-9   C22  0.020
 BV1  plan-9   N6   0.020
 BV1  plan-9   C23  0.020
 BV1  plan-9   HN6  0.020
 BV1  plan-10  C20  0.020
 BV1  plan-10  C21  0.020
 BV1  plan-10  N5   0.020
 BV1  plan-10  HN5  0.020

