# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 28 09:38:33 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: "[4-[[(2~{R},3~{S})-3-[[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-oxidanyl-4-phenyl-butyl]-(2-methylpropyl)sulfamoyl]phenyl]-oxidanyl-oxidanylidene-boron"
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]2CO[C@H]3OCC[C@@H]23)[S](=O)(=O)c4ccc(cc4)[B](O)=O
#
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
 BVR  BVR  "[4-[[(2~{R},3~{S})-3-[[(3~{a}~{S},4~{R},6~{a}~{R})-2,3,3~{a},4,5,6~{a}-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-oxidanyl-4-phenyl-butyl]-(2-methylpropyl)sulfamoyl]phenyl]-oxidanyl-oxidanylidene-boron"  ligand  76  40  .  2022-07-24  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_BVR
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
 BVR  B01  B  B     0   0.536   3.1318   4.6255  -1.5771
 BVR  C01  C  CH2   0  -0.281   3.3778  -1.6321   2.2440
 BVR  C02  C  CH2   0  -0.340   2.1305  -1.8480   0.0827
 BVR  C03  C  CH1   0   0.001   0.9889  -0.9328   0.5346
 BVR  C04  C  CH1   0  -0.084  -0.2645  -1.1598  -0.3237
 BVR  C06  C  CH1   0   0.033  -4.8721  -0.2762   0.5531
 BVR  C07  C  CH2   0  -0.205  -5.3995  -1.1720   1.6722
 BVR  C08  C  CH1   0   0.336  -7.0172   0.4382   1.3182
 BVR  C09  C  CH1   0  -0.439  -5.6960   0.9887   0.7550
 BVR  C10  C  CH2   0  -0.476  -5.2041   1.9242   1.8616
 BVR  C11  C  CH2   0  -0.174  -6.5090   2.3527   2.5102
 BVR  C12  C  CH2   0  -0.560  -0.0781  -0.7602  -1.8011
 BVR  C13  C  CR6   0   0.144  -1.3465  -0.9363  -2.5860
 BVR  C14  C  CR16  0  -0.311  -2.2447   0.1170  -2.7335
 BVR  C15  C  CR16  0  -0.236  -3.4540  -0.0669  -3.3913
 BVR  C16  C  CR16  0  -0.269  -3.7764  -1.3092  -3.9201
 BVR  C17  C  CR16  0  -0.243  -2.8806  -2.3634  -3.7902
 BVR  C18  C  CR16  0  -0.289  -1.6779  -2.1763  -3.1251
 BVR  C19  C  CR6   0  -0.194   4.3124   0.5657  -0.5393
 BVR  C20  C  CR16  0  -0.205   4.5072   1.5791   0.3893
 BVR  C21  C  CR16  0  -0.298   4.1359   2.8723   0.0624
 BVR  C22  C  CR6   0  -0.091   3.5664   3.1682  -1.1787
 BVR  C23  C  CR16  0  -0.296   3.3920   2.1319  -2.0969
 BVR  C24  C  CR16  0  -0.266   3.7674   0.8314  -1.7888
 BVR  C25  C  CH1   0  -0.258   3.0677  -3.0204   2.8024
 BVR  C26  C  CH3   0  -0.651   4.0735  -4.0547   2.3163
 BVR  C27  C  CH3   0  -0.653   3.0359  -2.9419   4.3245
 BVR  N01  N  N     0  -0.581   3.3803  -1.6083   0.7866
 BVR  N02  N  NH1   0  -0.662  -1.3668  -0.4332   0.2629
 BVR  O01  O  O     0  -0.499  -2.9370  -2.0756   0.0785
 BVR  O02  O  O2    0  -0.491  -3.4931   0.0372   0.6262
 BVR  O03  O  O2    0  -0.497  -6.7890  -0.8980   1.6831
 BVR  O04  O  O2    0  -0.503  -7.3519   1.2114   2.4370
 BVR  O05  O  OH1   0  -0.650   1.3499   0.4240   0.6061
 BVR  O06  O  OS    0  -0.648   4.7523  -1.8857  -1.2980
 BVR  O07  O  OS    0  -0.646   5.8230  -1.0848   0.8266
 BVR  O08  O  OB    0  -0.611   2.8428   4.9227  -2.8626
 BVR  O09  O  OB    0  -0.230   3.0589   5.5514  -0.5876
 BVR  H1   H  HCH2  0   0.253   2.6580  -0.9009   2.6221
 BVR  H2   H  HCH2  0   0.269   4.3553  -1.3175   2.6064
 BVR  H3   H  HCH2  0   0.277   1.8197  -2.8859   0.2362
 BVR  H4   H  HCH2  0   0.272   2.3047  -1.7552  -0.9895
 BVR  H5   H  HCH1  0   0.262   0.7105  -1.2056   1.5568
 BVR  H6   H  HCH1  0   0.275  -0.5080  -2.2230  -0.2752
 BVR  H7   H  HCH1  0   0.265  -5.1012  -0.7217  -0.4195
 BVR  H9   H  HCH2  0   0.217  -4.9206  -0.9204   2.6275
 BVR  H10  H  HCH1  0   0.226  -7.8487   0.4447   0.6070
 BVR  H11  H  HCH1  0   0.287  -5.8514   1.5335  -0.1771
 BVR  H12  H  HCH2  0   0.247  -4.5784   1.4016   2.5883
 BVR  H13  H  HCH2  0   0.261  -4.6322   2.7677   1.4781
 BVR  H14  H  HCH2  0   0.239  -6.3995   2.6407   3.5565
 BVR  H15  H  HCH2  0   0.212  -6.9561   3.1957   1.9709
 BVR  H16  H  HCH2  0   0.244   0.2405   0.2848  -1.8647
 BVR  H17  H  HCH2  0   0.266   0.7160  -1.3618  -2.2484
 BVR  H18  H  HCR6  0   0.249  -1.9955   1.0925  -2.3326
 BVR  H19  H  HCR6  0   0.250  -4.1420   0.7628  -3.4934
 BVR  H20  H  HCR6  0   0.252  -4.7163  -1.4544  -4.4373
 BVR  H21  H  HCR6  0   0.252  -3.1212  -3.3335  -4.2065
 BVR  H22  H  HCR6  0   0.244  -0.9882  -3.0059  -3.0188
 BVR  H23  H  HCR6  0   0.286   4.9410   1.3721   1.3584
 BVR  H24  H  HCR6  0   0.275   4.3020   3.6524   0.7940
 BVR  H25  H  HCR6  0   0.280   2.9655   2.3286  -3.0717
 BVR  H26  H  HCR6  0   0.294   3.6443   0.0492  -2.5255
 BVR  H27  H  HCH1  0   0.228   2.0694  -3.3231   2.4663
 BVR  H28  H  HCH3  0   0.231   3.8477  -5.0383   2.7300
 BVR  H29  H  HCH3  0   0.230   4.0695  -4.1471   1.2295
 BVR  H30  H  HCH3  0   0.217   5.0872  -3.7872   2.6230
 BVR  H31  H  HCH3  0   0.230   2.3111  -2.2038   4.6723
 BVR  H32  H  HCH3  0   0.235   2.7631  -3.9043   4.7588
 BVR  H33  H  HCH3  0   0.219   4.0136  -2.6640   4.7254
 BVR  H34  H  HNH1  0   0.395  -1.2529   0.5648   0.3649
 BVR  H35  H  HOH1  0   0.448   1.6856   0.7265  -0.2441
 BVR  H36  H  H     0   0.501   2.5712   5.8316  -3.0325
 BVR  S01  S  S     0   1.379   4.6806  -1.1076  -0.0714
 BVR  C05  C  C     0   0.770  -2.6212  -0.9259   0.2912
 BVR  H8   H  HCH2  0   0.251  -5.2576  -2.2347   1.4858

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
 BVR  C16  C15  aromatic  1.388  0.020  1.388
 BVR  C16  C17  aromatic  1.389  0.020  1.389
 BVR  C15  C14  aromatic  1.389  0.020  1.389
 BVR  C17  C18  aromatic  1.387  0.020  1.387
 BVR  O09  B01  double    1.357  0.020  1.357
 BVR  C14  C13  aromatic  1.392  0.020  1.392
 BVR  C23  C24  aromatic  1.388  0.020  1.388
 BVR  C23  C22  aromatic  1.395  0.020  1.395
 BVR  B01  C22  single    1.572  0.020  1.572
 BVR  B01  O08  single    1.351  0.020  1.351
 BVR  C18  C13  aromatic  1.392  0.020  1.392
 BVR  C13  C12  single    1.502  0.020  1.502
 BVR  C24  C19  aromatic  1.389  0.020  1.389
 BVR  C22  C21  aromatic  1.397  0.020  1.397
 BVR  O06  S01  double    1.454  0.020  1.454
 BVR  C19  C20  aromatic  1.388  0.020  1.388
 BVR  C19  S01  single    1.776  0.020  1.776
 BVR  C21  C20  aromatic  1.385  0.020  1.385
 BVR  C12  C04  single    1.542  0.020  1.542
 BVR  S01  O07  double    1.453  0.020  1.453
 BVR  S01  N01  single    1.636  0.020  1.636
 BVR  C10  C11  single    1.519  0.020  1.519
 BVR  C10  C09  single    1.530  0.020  1.530
 BVR  C04  N02  single    1.445  0.020  1.445
 BVR  C04  C03  single    1.536  0.020  1.536
 BVR  C11  O04  single    1.421  0.020  1.421
 BVR  N01  C02  single    1.454  0.020  1.454
 BVR  N01  C01  single    1.458  0.020  1.458
 BVR  C02  C03  single    1.531  0.020  1.531
 BVR  N02  C05  single    1.348  0.020  1.348
 BVR  C03  O05  single    1.406  0.020  1.406
 BVR  O01  C05  double    1.211  0.020  1.211
 BVR  C05  O02  single    1.342  0.020  1.342
 BVR  C09  C08  single    1.538  0.020  1.538
 BVR  C09  C06  single    1.523  0.020  1.523
 BVR  O04  C08  single    1.401  0.020  1.401
 BVR  C01  C25  single    1.528  0.020  1.528
 BVR  O02  C06  single    1.416  0.020  1.416
 BVR  C08  O03  single    1.404  0.020  1.404
 BVR  C06  C07  single    1.527  0.020  1.527
 BVR  C26  C25  single    1.522  0.020  1.522
 BVR  C25  C27  single    1.524  0.020  1.524
 BVR  O03  C07  single    1.416  0.020  1.416
 BVR  C01  H1   single    0.970  0.020  1.090
 BVR  C01  H2   single    0.970  0.020  1.090
 BVR  C02  H3   single    0.970  0.020  1.090
 BVR  C02  H4   single    0.970  0.020  1.090
 BVR  C03  H5   single    0.970  0.020  1.090
 BVR  C04  H6   single    0.970  0.020  1.090
 BVR  C06  H7   single    0.970  0.020  1.090
 BVR  C07  H8   single    0.970  0.020  1.090
 BVR  C07  H9   single    0.970  0.020  1.090
 BVR  C08  H10  single    0.970  0.020  1.090
 BVR  C09  H11  single    0.970  0.020  1.090
 BVR  C10  H12  single    0.970  0.020  1.090
 BVR  C10  H13  single    0.970  0.020  1.090
 BVR  C11  H14  single    0.970  0.020  1.090
 BVR  C11  H15  single    0.970  0.020  1.090
 BVR  C12  H16  single    0.970  0.020  1.090
 BVR  C12  H17  single    0.970  0.020  1.090
 BVR  C14  H18  single    0.930  0.020  1.080
 BVR  C15  H19  single    0.930  0.020  1.080
 BVR  C16  H20  single    0.930  0.020  1.080
 BVR  C17  H21  single    0.930  0.020  1.080
 BVR  C18  H22  single    0.930  0.020  1.080
 BVR  C20  H23  single    0.930  0.020  1.080
 BVR  C21  H24  single    0.930  0.020  1.080
 BVR  C23  H25  single    0.930  0.020  1.080
 BVR  C24  H26  single    0.930  0.020  1.080
 BVR  C25  H27  single    0.970  0.020  1.090
 BVR  C26  H28  single    0.970  0.020  1.090
 BVR  C26  H29  single    0.970  0.020  1.090
 BVR  C26  H30  single    0.970  0.020  1.090
 BVR  C27  H31  single    0.970  0.020  1.090
 BVR  C27  H32  single    0.970  0.020  1.090
 BVR  C27  H33  single    0.970  0.020  1.090
 BVR  N02  H34  single    0.890  0.020  1.040
 BVR  O05  H35  single    0.850  0.020  0.980
 BVR  O08  H36  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
 BVR  O09  B01  O08  122.16  3.000
 BVR  O08  B01  C22  120.29  3.000
 BVR  O09  B01  C22  117.55  3.000
 BVR  H2   C01  H1   106.42  3.000
 BVR  H2   C01  N01  109.06  3.000
 BVR  H1   C01  N01  109.63  3.000
 BVR  H2   C01  C25  108.84  3.000
 BVR  H1   C01  C25  110.34  3.000
 BVR  N01  C01  C25  112.37  3.000
 BVR  H4   C02  H3   105.31  3.000
 BVR  H4   C02  N01  108.94  3.000
 BVR  H3   C02  N01  109.43  3.000
 BVR  H4   C02  C03  111.00  3.000
 BVR  H3   C02  C03  108.28  3.000
 BVR  N01  C02  C03  113.54  3.000
 BVR  H5   C03  O05  104.98  3.000
 BVR  H5   C03  C04  106.12  3.000
 BVR  O05  C03  C04  112.38  3.000
 BVR  H5   C03  C02  108.44  3.000
 BVR  O05  C03  C02  113.60  3.000
 BVR  C04  C03  C02  110.80  3.000
 BVR  H6   C04  N02  107.55  3.000
 BVR  H6   C04  C12  108.78  3.000
 BVR  N02  C04  C12  110.54  3.000
 BVR  H6   C04  C03  107.53  3.000
 BVR  N02  C04  C03  108.75  3.000
 BVR  C12  C04  C03  113.48  3.000
 BVR  H7   C06  O02  109.87  3.000
 BVR  H7   C06  C09  110.04  3.000
 BVR  O02  C06  C09  109.65  3.000
 BVR  H7   C06  C07  109.89  3.000
 BVR  O02  C06  C07  115.36  3.000
 BVR  C09  C06  C07  101.72  3.000
 BVR  H9   C07  H8   108.42  3.000
 BVR  H9   C07  O03  112.14  3.000
 BVR  H8   C07  O03  108.55  3.000
 BVR  H9   C07  C06  110.64  3.000
 BVR  H8   C07  C06  113.72  3.000
 BVR  O03  C07  C06  103.35  3.000
 BVR  H10  C08  O04  109.54  3.000
 BVR  H10  C08  O03  107.35  3.000
 BVR  O04  C08  O03  110.89  3.000
 BVR  H10  C08  C09  114.37  3.000
 BVR  O03  C08  C09  107.23  3.000
 BVR  O04  C08  C09  107.47  3.000
 BVR  H11  C09  C10  111.00  3.000
 BVR  H11  C09  C08  111.67  3.000
 BVR  C10  C09  C08  103.31  3.000
 BVR  H11  C09  C06  112.25  3.000
 BVR  C08  C09  C06  102.47  3.000
 BVR  C10  C09  C06  115.45  3.000
 BVR  H13  C10  H12  107.70  3.000
 BVR  H13  C10  C11  112.53  3.000
 BVR  H12  C10  C11  110.06  3.000
 BVR  H13  C10  C09  112.82  3.000
 BVR  H12  C10  C09  111.89  3.000
 BVR  C11  C10  C09  101.84  3.000
 BVR  H15  C11  H14  108.05  3.000
 BVR  H15  C11  O04  110.52  3.000
 BVR  H14  C11  O04  108.73  3.000
 BVR  H15  C11  C10  110.93  3.000
 BVR  H14  C11  C10  113.45  3.000
 BVR  O04  C11  C10  105.13  3.000
 BVR  H17  C12  H16  106.89  3.000
 BVR  H17  C12  C13  109.60  3.000
 BVR  H16  C12  C13  109.12  3.000
 BVR  H17  C12  C04  109.73  3.000
 BVR  H16  C12  C04  109.78  3.000
 BVR  C13  C12  C04  111.61  3.000
 BVR  C18  C13  C14  118.64  3.000
 BVR  C18  C13  C12  120.52  3.000
 BVR  C14  C13  C12  120.77  3.000
 BVR  H18  C14  C15  119.64  3.000
 BVR  H18  C14  C13  119.57  3.000
 BVR  C15  C14  C13  120.79  3.000
 BVR  H19  C15  C16  120.16  3.000
 BVR  H19  C15  C14  119.77  3.000
 BVR  C16  C15  C14  120.08  3.000
 BVR  H20  C16  C17  120.18  3.000
 BVR  H20  C16  C15  120.24  3.000
 BVR  C17  C16  C15  119.58  3.000
 BVR  H21  C17  C18  119.86  3.000
 BVR  H21  C17  C16  120.04  3.000
 BVR  C18  C17  C16  120.10  3.000
 BVR  H22  C18  C17  119.70  3.000
 BVR  H22  C18  C13  119.49  3.000
 BVR  C17  C18  C13  120.81  3.000
 BVR  S01  C19  C24  119.91  3.000
 BVR  S01  C19  C20  118.84  3.000
 BVR  C24  C19  C20  121.14  3.000
 BVR  H23  C20  C21  119.85  3.000
 BVR  H23  C20  C19  121.06  3.000
 BVR  C21  C20  C19  119.09  3.000
 BVR  H24  C21  C22  120.69  3.000
 BVR  H24  C21  C20  118.19  3.000
 BVR  C22  C21  C20  121.12  3.000
 BVR  C23  C22  C21  118.56  3.000
 BVR  C21  C22  B01  122.29  3.000
 BVR  C23  C22  B01  119.15  3.000
 BVR  H25  C23  C24  118.48  3.000
 BVR  H25  C23  C22  120.47  3.000
 BVR  C24  C23  C22  121.05  3.000
 BVR  H26  C24  C23  119.71  3.000
 BVR  H26  C24  C19  121.27  3.000
 BVR  C23  C24  C19  119.01  3.000
 BVR  H27  C25  C27  107.54  3.000
 BVR  H27  C25  C26  108.43  3.000
 BVR  C27  C25  C26  111.57  3.000
 BVR  H27  C25  C01  108.88  3.000
 BVR  C27  C25  C01  108.80  3.000
 BVR  C26  C25  C01  111.50  3.000
 BVR  H30  C26  H29  107.70  3.000
 BVR  H30  C26  H28  107.85  3.000
 BVR  H29  C26  H28  107.50  3.000
 BVR  H30  C26  C25  110.92  3.000
 BVR  H29  C26  C25  111.92  3.000
 BVR  H28  C26  C25  110.78  3.000
 BVR  H33  C27  H32  107.59  3.000
 BVR  H33  C27  H31  107.77  3.000
 BVR  H32  C27  H31  107.69  3.000
 BVR  H33  C27  C25  111.15  3.000
 BVR  H32  C27  C25  110.95  3.000
 BVR  H31  C27  C25  111.52  3.000
 BVR  S01  N01  C02  118.66  3.000
 BVR  C02  N01  C01  118.67  3.000
 BVR  S01  N01  C01  122.05  3.000
 BVR  H34  N02  C05  117.66  3.000
 BVR  H34  N02  C04  116.88  3.000
 BVR  C05  N02  C04  122.32  3.000
 BVR  C06  O02  C05  117.46  3.000
 BVR  C08  O03  C07  109.98  3.000
 BVR  C11  O04  C08  110.05  3.000
 BVR  H35  O05  C03  110.35  3.000
 BVR  H36  O08  B01  115.83  3.000
 BVR  O07  S01  O06  119.39  3.000
 BVR  O07  S01  N01  107.79  3.000
 BVR  O06  S01  N01  108.52  3.000
 BVR  N01  S01  C19  105.17  3.000
 BVR  O07  S01  C19  108.12  3.000
 BVR  O06  S01  C19  106.98  3.000
 BVR  O02  C05  O01  123.77  3.000
 BVR  O02  C05  N02  110.34  3.000
 BVR  O01  C05  N02  125.87  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
 BVR  CONST_01  C16  C15  C14  C13     0.00   0.0  0
 BVR  CONST_02  C16  C17  C18  C13     0.00   0.0  0
 BVR  CONST_03  C17  C16  C15  C14     0.00   0.0  0
 BVR  CONST_04  C17  C18  C13  C14     0.00   0.0  0
 BVR  CONST_05  C18  C17  C16  C15     0.00   0.0  0
 BVR  CONST_06  C18  C13  C14  C15     0.00   0.0  0
 BVR  CONST_07  C22  C23  C24  C19     0.00   0.0  0
 BVR  CONST_08  C22  C21  C20  C19     0.00   0.0  0
 BVR  CONST_09  C23  C24  C19  C20     0.00   0.0  0
 BVR  CONST_10  C23  C22  C21  C20     0.00   0.0  0
 BVR  CONST_11  C24  C23  C22  C21     0.00   0.0  0
 BVR  CONST_12  C24  C19  C20  C21     0.00   0.0  0
 BVR  CONST_13  C24  C23  C22  B01   180.00   0.0  0
 BVR  CONST_14  C20  C21  C22  B01   180.00   0.0  0
 BVR  CONST_15  C15  C14  C13  C12   180.00   0.0  0
 BVR  CONST_16  C17  C18  C13  C12   180.00   0.0  0
 BVR  CONST_17  S01  C19  C20  C21   180.00   0.0  0
 BVR  CONST_18  S01  C19  C24  C23   180.00   0.0  0
 BVR  CONST_19  H19  C15  C14  C13   180.00   0.0  0
 BVR  CONST_20  H21  C17  C18  C13   180.00   0.0  0
 BVR  CONST_21  H20  C16  C15  C14   180.00   0.0  0
 BVR  CONST_22  H22  C18  C13  C14   180.00   0.0  0
 BVR  CONST_23  H18  C14  C15  C16   180.00   0.0  0
 BVR  CONST_24  H25  C23  C24  C19   180.00   0.0  0
 BVR  CONST_25  H24  C21  C20  C19   180.00   0.0  0
 BVR  CONST_26  H26  C24  C19  C20   180.00   0.0  0
 BVR  CONST_27  H23  C20  C21  C22   180.00   0.0  0
 BVR  Var_01    C10  C11  O04  C08   -29.19  30.0  1
 BVR  Var_02    O04  C11  C10  C09    35.13  30.0  1
 BVR  Var_03    H8   C07  O03  C08  -153.52  30.0  1
 BVR  Var_04    C14  C13  C12  C04    92.25  30.0  2
 BVR  Var_05    O06  S01  C19  C20  -164.41  30.0  2
 BVR  Var_06    O09  B01  C22  C21   -13.66  30.0  2
 BVR  Var_07    C19  S01  N01  C01   -99.83  30.0  3
 BVR  Var_08    N02  C05  O02  C06   172.97  30.0  1
 BVR  Var_09    C03  C02  N01  C01    53.53  30.0  3
 BVR  Var_10    C25  C01  N01  C02    66.01  30.0  3
 BVR  Var_11    N01  C01  C25  C26    58.56  30.0  1
 BVR  Var_12    H28  C26  C25  C01   179.39  30.0  3
 BVR  Var_13    H31  C27  C25  C01    56.86  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
 BVR  chir_01  C03  C04  C02  O05  negativ
 BVR  chir_02  C04  N02  C12  C03  negativ
 BVR  chir_03  C06  O02  C07  C09  negativ
 BVR  chir_04  C08  O04  O03  C09  positiv
 BVR  chir_05  C09  C06  C08  C10  negativ

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
 BVR  plan-1  C12  0.020
 BVR  plan-1  C13  0.020
 BVR  plan-1  C14  0.020
 BVR  plan-1  C15  0.020
 BVR  plan-1  C16  0.020
 BVR  plan-1  C17  0.020
 BVR  plan-1  C18  0.020
 BVR  plan-1  H18  0.020
 BVR  plan-1  H19  0.020
 BVR  plan-1  H20  0.020
 BVR  plan-1  H21  0.020
 BVR  plan-1  H22  0.020
 BVR  plan-2  B01  0.020
 BVR  plan-2  C19  0.020
 BVR  plan-2  C20  0.020
 BVR  plan-2  C21  0.020
 BVR  plan-2  C22  0.020
 BVR  plan-2  C23  0.020
 BVR  plan-2  C24  0.020
 BVR  plan-2  H23  0.020
 BVR  plan-2  H24  0.020
 BVR  plan-2  H25  0.020
 BVR  plan-2  H26  0.020
 BVR  plan-2  S01  0.020
 BVR  plan-3  B01  0.020
 BVR  plan-3  C22  0.020
 BVR  plan-3  O08  0.020
 BVR  plan-3  O09  0.020
 BVR  plan-4  N02  0.020
 BVR  plan-4  O01  0.020
 BVR  plan-4  O02  0.020
 BVR  plan-4  C05  0.020

