# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun 28 16:38:14 2020
#   Inital geometry file: a 338 line input string
#   Ligand name: [(3~{R},4~{S},5~{R},6~{R})-3-methoxy-6-[3-[[5-[[7-[(2~{R},3~{R},4~{S},5~{R})-5-methoxy-6,6-dimethyl-4-[(5-methyl-1~{H}-pyrrol-2-yl)carbonyloxy]-3-oxidanyl-oxan-2-yl]oxy-8-methyl-4-oxidanyl-2-oxidanylidene-chromen-3-yl]carbamoyl]-4-methyl-1~{H}-pyrrol-3-yl]carbonylamino]-8-methyl-4-oxidanyl-2-oxidanylidene-chromen-7-yl]oxy-2,2-dimethyl-5-oxidanyl-oxan-4-yl] 5-methyl-1~{H}-pyrrole-2-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CO[C@@H]1[C@@H](OC(=O)c2[nH]c(C)cc2)[C@@H](O)[C@H](Oc3ccc4C(=C(NC(=O)c5[nH]cc(C(=O)NC6=C(O)c7ccc(O[C@@H]8OC(C)(C)[C@H](OC)[C@@H](OC(=O)c9[nH]c(C)cc9)[C@H]8O)c(C)c7OC6=O)c5C)C(=O)Oc4c3C)O)OC1(C)C
#
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
 BHW  BHW  '[(3~{R},4~{S},5~{R},6~{R})-3-methoxy-6-[3-[[5-[[7-[(2~{R},3~{R},4~{S},5~{R})-5-methoxy-6,6-dimethyl-4-[(5-methyl-1~{H}-pyrrol-2-yl)carbonyloxy]-3-oxidanyl-oxan-2-yl]oxy-8-methyl-4-oxidanyl-2-oxidanylidene-chromen-3-yl]carbamoyl]-4-methyl-1~{H}-pyrrol-3-yl]carbonylamino]-8-methyl-4-oxidanyl-2-oxidanylidene-chromen-7-yl]oxy-2,2-dimethyl-5-oxidanyl-oxan-4-yl] 5-methyl-1~{H}-pyrrole-2-carboxylate'  ligand  139  80  .  2022-03-15  2022-03-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BHW
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
 BHW  C1   C  CH3   0  -0.742  -14.5223  -0.4782   5.3089
 BHW  C2   C  CR5   0   0.323  -15.2732  -0.0644   4.0947
 BHW  C3   C  CR15  0  -0.381  -16.4580   0.6427   3.9742
 BHW  C4   C  CR15  0  -0.318  -16.7473   0.7566   2.6050
 BHW  C5   C  CR5   0   0.151  -15.7346   0.1169   1.9178
 BHW  C6   C  C     0   0.571  -15.5917  -0.0380   0.4857
 BHW  C7   C  CH1   0  -0.074  -14.1763  -0.9613  -1.2018
 BHW  N1   N  NR15  0  -0.664  -14.8552  -0.3716   2.8487
 BHW  O2   O  O2    0  -0.498  -14.5080  -0.7601   0.1692
 BHW  O3   O  O2    0  -0.503  -11.4994  -1.9516  -1.2656
 BHW  O4   O  O2    0  -0.490  -13.8547  -2.6530  -2.8370
 BHW  O6   O  OH1   0  -0.569   -5.2361  -0.5270   1.7821
 BHW  O1   O  O     0  -0.451  -16.3700   0.4122  -0.3215
 BHW  C8   C  CH1   0   0.013  -12.9845  -0.0853  -1.5675
 BHW  C9   C  CH1   0   0.268  -11.7213  -0.6245  -0.9045
 BHW  C10  C  CT    0   0.166  -12.5040  -2.8914  -0.8742
 BHW  C11  C  CH1   0   0.065  -13.8674  -2.4477  -1.4467
 BHW  C12  C  CH3   0  -0.410  -15.1203  -2.8965  -3.4056
 BHW  C13  C  CH3   0  -0.700  -12.5515  -3.0548   0.6469
 BHW  C14  C  CH3   0  -0.658  -12.0736  -4.2226  -1.4783
 BHW  O5   O  O2    0  -0.489  -10.6539   0.1199  -1.4177
 BHW  C15  C  CR6   0   0.358   -9.4399   0.0828  -0.8336
 BHW  C16  C  CR6   0  -0.106   -8.4898   0.9251  -1.4187
 BHW  C17  C  CR66  0   0.372   -7.2208   0.9347  -0.8504
 BHW  C18  C  CR66  0  -0.096   -6.8884   0.1477   0.2550
 BHW  C19  C  CR16  0  -0.297   -7.8655  -0.6795   0.8060
 BHW  C20  C  CR16  0  -0.354   -9.1314  -0.7225   0.2666
 BHW  C21  C  CR6   0   0.467   -5.5405   0.2313   0.7483
 BHW  C22  C  CR6   0  -0.090   -4.6420   1.0618   0.1503
 BHW  C23  C  CR6   0   0.523   -5.0138   1.8555  -0.9878
 BHW  O7   O  O     0  -0.474   -6.3020   1.7504  -1.4149
 BHW  O8   O  O     0  -0.433   -4.2909   2.6071  -1.5939
 BHW  N2   N  NH1   0  -0.757   -3.3153   1.1168   0.6128
 BHW  C24  C  C     0   0.496   -2.3303   0.4528  -0.0789
 BHW  O9   O  O     0  -0.452   -2.6014  -0.3160  -0.9825
 BHW  C25  C  CR5   0  -0.151   -0.9597   0.7078   0.3706
 BHW  C26  C  CR15  0  -0.025   -0.5815   1.2545   1.5855
 BHW  N3   N  NR15  0  -0.642    0.7528   1.3130   1.6183
 BHW  C27  C  CR5   0   0.183    1.2792   0.7987   0.4561
 BHW  C28  C  CR5   0   0.018    0.2288   0.4058  -0.3516
 BHW  C29  C  CH3   0  -0.739    0.3115  -0.1583  -1.7305
 BHW  C30  C  C     0   0.517    2.7184   0.7451   0.1945
 BHW  O10  O  O     0  -0.446    3.2139  -0.0220  -0.6087
 BHW  N4   N  NH1   0  -0.758    3.4901   1.6025   0.9439
 BHW  C31  C  CR6   0  -0.090    4.8641   1.7076   0.6578
 BHW  C32  C  CR6   0   0.526    5.2769   2.4676  -0.4893
 BHW  O11  O  O     0  -0.473    6.6129   2.5220  -0.7401
 BHW  C33  C  CR66  0   0.371    7.5473   1.8861   0.0023
 BHW  C34  C  CR66  0  -0.093    7.1757   1.1303   1.1169
 BHW  C35  C  CR6   0   0.471    5.7748   1.0564   1.4329
 BHW  O12  O  OH1   0  -0.568    5.4389   0.3362   2.4836
 BHW  C36  C  CR16  0  -0.298    8.1703   0.4926   1.8566
 BHW  C37  C  CR16  0  -0.350    9.4925   0.6048   1.4905
 BHW  C38  C  CR6   0   0.350    9.8347   1.3550   0.3620
 BHW  C39  C  CR6   0  -0.102    8.8712   2.0166  -0.4035
 BHW  C40  C  CH3   0  -0.707    9.2782   2.8145  -1.6063
 BHW  O13  O  O2    0  -0.491   11.1034   1.5079  -0.0702
 BHW  O14  O  O     0  -0.432    4.5473   3.0642  -1.2419
 BHW  C41  C  CH3   0  -0.705   -8.8569   1.7725  -2.6005
 BHW  O15  O  OH1   0  -0.654  -13.2670   1.2271  -1.1750
 BHW  C42  C  CH1   0   0.270   12.1097   0.6328   0.3551
 BHW  C43  C  CH1   0   0.014   13.2213   0.7016  -0.6868
 BHW  C44  C  CH1   0  -0.075   14.4205  -0.1104  -0.2139
 BHW  C45  C  CH1   0   0.065   14.8192   0.2812   1.2178
 BHW  C46  C  CT    0   0.165   13.6235   0.3482   2.1917
 BHW  O16  O  O2    0  -0.504   12.5600   1.0935   1.5909
 BHW  C47  C  CH3   0  -0.696   13.1532  -1.0475   2.6106
 BHW  C48  C  CH3   0  -0.659   13.9989   1.1179   3.4516
 BHW  O17  O  O2    0  -0.490   15.4172   1.5519   1.1532
 BHW  O18  O  OH1   0  -0.655   12.8105   0.1975  -1.9257
 BHW  O19  O  O2    0  -0.497   14.0942  -1.4964  -0.2632
 BHW  C49  C  CH3   0  -0.409   16.7955   1.5343   0.8619
 BHW  C50  C  C     0   0.570   14.5979  -2.2547  -1.2470
 BHW  C51  C  CR5   0   0.150   14.0593  -3.5977  -1.2204
 BHW  O20  O  O     0  -0.450   15.4171  -1.8729  -2.0492
 BHW  C52  C  CR15  0  -0.317   14.4022  -4.6658  -2.0258
 BHW  N5   N  NR15  0  -0.663   13.0929  -4.0350  -0.3525
 BHW  C53  C  CR5   0   0.322   12.8123  -5.3354  -0.5799
 BHW  C54  C  CR15  0  -0.381   13.6204  -5.7598  -1.6218
 BHW  C55  C  CH3   0  -0.742   11.7822  -6.0739   0.1967
 BHW  H1   H  HCH3  0   0.257  -14.5504  -1.5606   5.4476
 BHW  H2   H  HCH3  0   0.256  -13.4736  -0.1834   5.2538
 BHW  H3   H  HCH3  0   0.258  -14.9558  -0.0175   6.1936
 BHW  H4   H  HCR5  0   0.254  -17.0421   1.0264   4.7959
 BHW  H5   H  HCR5  0   0.260  -17.5983   1.2451   2.1576
 BHW  H6   H  HCH1  0   0.285  -15.0289  -0.6697  -1.8190
 BHW  H7   H  HNR5  0   0.419  -14.0079  -0.8754   2.6409
 BHW  H8   H  HOH1  0   0.488   -4.3103  -0.3816   2.0336
 BHW  H9   H  HCH1  0   0.245  -12.8479  -0.1699  -2.6543
 BHW  H10  H  HCH1  0   0.219  -11.7783  -0.4909   0.1864
 BHW  H11  H  HCH1  0   0.246  -14.6516  -3.0545  -0.9711
 BHW  H12  H  HCH3  0   0.242  -14.9696  -3.0982  -4.4648
 BHW  H13  H  HCH3  0   0.215  -15.6084  -3.7655  -2.9513
 BHW  H14  H  HCH3  0   0.212  -15.7988  -2.0416  -3.3177
 BHW  H15  H  HCH3  0   0.243  -12.8169  -2.1497   1.1866
 BHW  H16  H  HCH3  0   0.251  -13.2835  -3.8164   0.9163
 BHW  H17  H  HCH3  0   0.249  -11.5787  -3.3842   1.0134
 BHW  H18  H  HCH3  0   0.237  -11.1642  -4.5737  -0.9895
 BHW  H19  H  HCH3  0   0.232  -12.8463  -4.9754  -1.3195
 BHW  H20  H  HCH3  0   0.246  -11.8839  -4.1492  -2.5465
 BHW  H21  H  HCR6  0   0.279   -7.6354  -1.3025   1.6587
 BHW  H22  H  HCR6  0   0.295   -9.8577  -1.3899   0.7060
 BHW  H24  H  HCR5  0   0.303   -1.1668   1.5701   2.4342
 BHW  H25  H  HNR5  0   0.425    1.2769   1.5944   2.4322
 BHW  H26  H  HCH3  0   0.244    0.0761  -1.2232  -1.7343
 BHW  H27  H  HCH3  0   0.241   -0.4027   0.3262  -2.3938
 BHW  H28  H  HCH3  0   0.247    1.3055  -0.0385  -2.1498
 BHW  H29  H  HNH1  0   0.414    3.0456   2.4186   1.3415
 BHW  H30  H  HOH1  0   0.487    4.4801   0.3817   2.6224
 BHW  H31  H  HCR6  0   0.280    7.9129  -0.0875   2.7317
 BHW  H32  H  HCR6  0   0.294   10.2455   0.1271   2.0996
 BHW  H33  H  HCH3  0   0.251    9.8237   2.1952  -2.3194
 BHW  H34  H  HCH3  0   0.258    8.4244   3.2377  -2.1265
 BHW  H35  H  HCH3  0   0.256    9.9360   3.6383  -1.3269
 BHW  H36  H  HCH3  0   0.254   -9.5866   2.5357  -2.3242
 BHW  H37  H  HCH3  0   0.255   -7.9959   2.2803  -3.0243
 BHW  H38  H  HCH3  0   0.253   -9.3069   1.1702  -3.3896
 BHW  H39  H  HOH1  0   0.460  -12.6073   1.8141  -1.5581
 BHW  H40  H  HCH1  0   0.218   11.7068  -0.3897   0.4139
 BHW  H41  H  HCH1  0   0.246   13.5495   1.7475  -0.7564
 BHW  H42  H  HCH1  0   0.286   15.2636   0.0800  -0.8817
 BHW  H43  H  HCH1  0   0.247   15.5295  -0.4618   1.6078
 BHW  H44  H  HCH3  0   0.251   13.9752  -1.6006   3.0651
 BHW  H45  H  HCH3  0   0.247   12.3608  -0.9601   3.3543
 BHW  H46  H  HCH3  0   0.241   12.7703  -1.6556   1.7950
 BHW  H47  H  HCH3  0   0.247   14.2332   2.1599   3.2470
 BHW  H48  H  HCH3  0   0.237   13.1751   1.0842   4.1652
 BHW  H49  H  HCH3  0   0.232   14.8671   0.6612   3.9281
 BHW  H50  H  HOH1  0   0.459   12.1814   0.8119  -2.3170
 BHW  H51  H  HCH3  0   0.215   17.3583   0.9562   1.6026
 BHW  H52  H  HCH3  0   0.212   17.0165   1.1242  -0.1294
 BHW  H53  H  HCH3  0   0.241   17.1479   2.5642   0.8854
 BHW  H54  H  HCR5  0   0.261   15.1414  -4.6484  -2.8107
 BHW  H55  H  HNR5  0   0.417   12.6404  -3.4694   0.3474
 BHW  H56  H  HCR5  0   0.254   13.6336  -6.7559  -2.0355
 BHW  H57  H  HCH3  0   0.258   10.7748  -5.7342  -0.0506
 BHW  H58  H  HCH3  0   0.258   11.8369  -7.1376  -0.0242
 BHW  H59  H  HCH3  0   0.256   11.9171  -5.9445   1.2713
 BHW  H23  H  HNH1  0   0.413   -3.0505   1.9276   1.1539

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
 BHW  C54  C52  aromatic  1.404  0.020  1.404
 BHW  C54  C53  aromatic  1.385  0.020  1.385
 BHW  C52  C51  aromatic  1.381  0.020  1.381
 BHW  C53  C55  single    1.486  0.020  1.486
 BHW  C53  N5   aromatic  1.350  0.020  1.350
 BHW  C49  O17  single    1.409  0.020  1.409
 BHW  C51  N5   aromatic  1.370  0.020  1.370
 BHW  C51  C50  single    1.447  0.020  1.447
 BHW  O18  C43  single    1.399  0.020  1.399
 BHW  O19  C50  single    1.340  0.020  1.340
 BHW  O19  C44  single    1.425  0.020  1.425
 BHW  O17  C45  single    1.406  0.020  1.406
 BHW  C45  C44  single    1.537  0.020  1.537
 BHW  C45  C46  single    1.544  0.020  1.544
 BHW  C50  O20  double    1.208  0.020  1.208
 BHW  C47  C46  single    1.531  0.020  1.531
 BHW  C44  C43  single    1.524  0.020  1.524
 BHW  C43  C42  single    1.525  0.020  1.525
 BHW  C46  O16  single    1.431  0.020  1.431
 BHW  C46  C48  single    1.523  0.020  1.523
 BHW  O16  C42  single    1.394  0.020  1.394
 BHW  C42  O13  single    1.400  0.020  1.400
 BHW  O13  C38  single    1.349  0.020  1.349
 BHW  C37  C38  aromatic  1.398  0.020  1.398
 BHW  C37  C36  aromatic  1.377  0.020  1.377
 BHW  C38  C39  aromatic  1.397  0.020  1.397
 BHW  C36  C34  aromatic  1.394  0.020  1.394
 BHW  C39  C40  single    1.500  0.020  1.500
 BHW  C39  C33  aromatic  1.391  0.020  1.391
 BHW  C34  C33  aromatic  1.397  0.020  1.397
 BHW  C34  C35  single    1.438  0.020  1.438
 BHW  C33  O11  single    1.352  0.020  1.352
 BHW  O12  C35  single    1.317  0.020  1.317
 BHW  O11  C32  single    1.360  0.020  1.360
 BHW  C35  C31  double    1.362  0.020  1.362
 BHW  C31  C32  single    1.437  0.020  1.437
 BHW  C31  N4   single    1.407  0.020  1.407
 BHW  C32  O14  double    1.206  0.020  1.206
 BHW  N4   C30  single    1.376  0.020  1.376
 BHW  O10  C30  double    1.216  0.020  1.216
 BHW  C30  C27  single    1.464  0.020  1.464
 BHW  C27  N3   aromatic  1.376  0.020  1.376
 BHW  C27  C28  aromatic  1.382  0.020  1.382
 BHW  N3   C26  aromatic  1.336  0.020  1.336
 BHW  C29  C28  single    1.492  0.020  1.492
 BHW  C28  C25  aromatic  1.423  0.020  1.423
 BHW  C26  C25  aromatic  1.385  0.020  1.385
 BHW  C25  C24  single    1.465  0.020  1.465
 BHW  C24  N2   single    1.375  0.020  1.375
 BHW  C24  O9   double    1.217  0.020  1.217
 BHW  N2   C22  single    1.406  0.020  1.406
 BHW  O8   C23  double    1.206  0.020  1.206
 BHW  C23  C22  single    1.436  0.020  1.436
 BHW  C23  O7   single    1.361  0.020  1.361
 BHW  C22  C21  double    1.362  0.020  1.362
 BHW  O7   C17  single    1.352  0.020  1.352
 BHW  C21  O6   single    1.318  0.020  1.318
 BHW  C21  C18  single    1.438  0.020  1.438
 BHW  C17  C18  aromatic  1.397  0.020  1.397
 BHW  C17  C16  aromatic  1.390  0.020  1.390
 BHW  C18  C19  aromatic  1.394  0.020  1.394
 BHW  C41  C16  single    1.500  0.020  1.500
 BHW  C16  C15  aromatic  1.398  0.020  1.398
 BHW  C19  C20  aromatic  1.377  0.020  1.377
 BHW  C15  C20  aromatic  1.398  0.020  1.398
 BHW  C15  O5   single    1.348  0.020  1.348
 BHW  O5   C9   single    1.399  0.020  1.399
 BHW  C14  C10  single    1.524  0.020  1.524
 BHW  C9   O3   single    1.393  0.020  1.393
 BHW  C9   C8   single    1.525  0.020  1.525
 BHW  O1   C6   double    1.208  0.020  1.208
 BHW  O3   C10  single    1.430  0.020  1.430
 BHW  C10  C11  single    1.544  0.020  1.544
 BHW  C10  C13  single    1.531  0.020  1.531
 BHW  C7   C8   single    1.524  0.020  1.524
 BHW  C7   C11  single    1.538  0.020  1.538
 BHW  C7   O2   single    1.425  0.020  1.425
 BHW  C8   O15  single    1.399  0.020  1.399
 BHW  C6   O2   single    1.340  0.020  1.340
 BHW  C6   C5   single    1.448  0.020  1.448
 BHW  O4   C11  single    1.405  0.020  1.405
 BHW  O4   C12  single    1.409  0.020  1.409
 BHW  N1   C5   aromatic  1.371  0.020  1.371
 BHW  N1   C2   aromatic  1.350  0.020  1.350
 BHW  C5   C4   aromatic  1.381  0.020  1.381
 BHW  C2   C1   single    1.486  0.020  1.486
 BHW  C2   C3   aromatic  1.385  0.020  1.385
 BHW  C4   C3   aromatic  1.404  0.020  1.404
 BHW  C1   H1   single    0.970  0.020  1.090
 BHW  C1   H2   single    0.970  0.020  1.090
 BHW  C1   H3   single    0.970  0.020  1.090
 BHW  C3   H4   single    0.930  0.020  1.080
 BHW  C4   H5   single    0.930  0.020  1.080
 BHW  C7   H6   single    0.970  0.020  1.090
 BHW  N1   H7   single    0.860  0.020  1.020
 BHW  O6   H8   single    0.850  0.020  0.980
 BHW  C8   H9   single    0.970  0.020  1.090
 BHW  C9   H10  single    0.970  0.020  1.090
 BHW  C11  H11  single    0.970  0.020  1.090
 BHW  C12  H12  single    0.970  0.020  1.090
 BHW  C12  H13  single    0.970  0.020  1.090
 BHW  C12  H14  single    0.970  0.020  1.090
 BHW  C13  H15  single    0.970  0.020  1.090
 BHW  C13  H16  single    0.970  0.020  1.090
 BHW  C13  H17  single    0.970  0.020  1.090
 BHW  C14  H18  single    0.970  0.020  1.090
 BHW  C14  H19  single    0.970  0.020  1.090
 BHW  C14  H20  single    0.970  0.020  1.090
 BHW  C19  H21  single    0.930  0.020  1.080
 BHW  C20  H22  single    0.930  0.020  1.080
 BHW  C26  H24  single    0.930  0.020  1.080
 BHW  N3   H25  single    0.860  0.020  1.020
 BHW  C29  H26  single    0.970  0.020  1.090
 BHW  C29  H27  single    0.970  0.020  1.090
 BHW  C29  H28  single    0.970  0.020  1.090
 BHW  N4   H29  single    0.890  0.020  1.040
 BHW  O12  H30  single    0.850  0.020  0.980
 BHW  C36  H31  single    0.930  0.020  1.080
 BHW  C37  H32  single    0.930  0.020  1.080
 BHW  C40  H33  single    0.970  0.020  1.090
 BHW  C40  H34  single    0.970  0.020  1.090
 BHW  C40  H35  single    0.970  0.020  1.090
 BHW  C41  H36  single    0.970  0.020  1.090
 BHW  C41  H37  single    0.970  0.020  1.090
 BHW  C41  H38  single    0.970  0.020  1.090
 BHW  O15  H39  single    0.850  0.020  0.980
 BHW  C42  H40  single    0.970  0.020  1.090
 BHW  C43  H41  single    0.970  0.020  1.090
 BHW  C44  H42  single    0.970  0.020  1.090
 BHW  C45  H43  single    0.970  0.020  1.090
 BHW  C47  H44  single    0.970  0.020  1.090
 BHW  C47  H45  single    0.970  0.020  1.090
 BHW  C47  H46  single    0.970  0.020  1.090
 BHW  C48  H47  single    0.970  0.020  1.090
 BHW  C48  H48  single    0.970  0.020  1.090
 BHW  C48  H49  single    0.970  0.020  1.090
 BHW  O18  H50  single    0.850  0.020  0.980
 BHW  C49  H51  single    0.970  0.020  1.090
 BHW  C49  H52  single    0.970  0.020  1.090
 BHW  C49  H53  single    0.970  0.020  1.090
 BHW  C52  H54  single    0.930  0.020  1.080
 BHW  N5   H55  single    0.860  0.020  1.020
 BHW  C54  H56  single    0.930  0.020  1.080
 BHW  C55  H57  single    0.970  0.020  1.090
 BHW  C55  H58  single    0.970  0.020  1.090
 BHW  C55  H59  single    0.970  0.020  1.090
 BHW  N2   H23  single    0.890  0.020  1.040

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
 BHW  H3   C1   H2   108.05  3.000
 BHW  H3   C1   H1   107.84  3.000
 BHW  H2   C1   H1   107.41  3.000
 BHW  H3   C1   C2   110.20  3.000
 BHW  H2   C1   C2   111.66  3.000
 BHW  H1   C1   C2   111.52  3.000
 BHW  N1   C2   C3   107.50  3.000
 BHW  C3   C2   C1   130.19  3.000
 BHW  N1   C2   C1   122.30  3.000
 BHW  H4   C3   C4   127.05  3.000
 BHW  H4   C3   C2   125.34  3.000
 BHW  C4   C3   C2   107.61  3.000
 BHW  H5   C4   C5   125.60  3.000
 BHW  H5   C4   C3   127.15  3.000
 BHW  C5   C4   C3   107.25  3.000
 BHW  N1   C5   C6   124.79  3.000
 BHW  N1   C5   C4   107.32  3.000
 BHW  C6   C5   C4   127.90  3.000
 BHW  O1   C6   O2   124.32  3.000
 BHW  O2   C6   C5   111.78  3.000
 BHW  O1   C6   C5   123.88  3.000
 BHW  H6   C7   C11  108.96  3.000
 BHW  H6   C7   C8   108.75  3.000
 BHW  C11  C7   C8   111.12  3.000
 BHW  H6   C7   O2   108.93  3.000
 BHW  C11  C7   O2   109.66  3.000
 BHW  C8   C7   O2   109.38  3.000
 BHW  H7   N1   C5   125.29  3.000
 BHW  H7   N1   C2   124.38  3.000
 BHW  C5   N1   C2   110.32  3.000
 BHW  C7   O2   C6   119.44  3.000
 BHW  C10  O3   C9   116.30  3.000
 BHW  C12  O4   C11  114.61  3.000
 BHW  H8   O6   C21  109.73  3.000
 BHW  H9   C8   O15  112.02  3.000
 BHW  H9   C8   C9   107.45  3.000
 BHW  O15  C8   C9   112.14  3.000
 BHW  H9   C8   C7   106.89  3.000
 BHW  O15  C8   C7   108.31  3.000
 BHW  C9   C8   C7   109.89  3.000
 BHW  H10  C9   O5   109.79  3.000
 BHW  H10  C9   C8   110.19  3.000
 BHW  O5   C9   C8   106.52  3.000
 BHW  H10  C9   O3   112.38  3.000
 BHW  C8   C9   O3   110.86  3.000
 BHW  O5   C9   O3   106.87  3.000
 BHW  C14  C10  C13  108.03  3.000
 BHW  C13  C10  C11  111.83  3.000
 BHW  C14  C10  C11  110.70  3.000
 BHW  C13  C10  O3   111.34  3.000
 BHW  C11  C10  O3   109.26  3.000
 BHW  C14  C10  O3   105.50  3.000
 BHW  H11  C11  C10  108.11  3.000
 BHW  H11  C11  O4   110.71  3.000
 BHW  C10  C11  O4   108.47  3.000
 BHW  H11  C11  C7   108.74  3.000
 BHW  O4   C11  C7   107.49  3.000
 BHW  C10  C11  C7   113.34  3.000
 BHW  H14  C12  H13  108.06  3.000
 BHW  H14  C12  H12  107.96  3.000
 BHW  H13  C12  H12  108.55  3.000
 BHW  H14  C12  O4   112.92  3.000
 BHW  H13  C12  O4   111.72  3.000
 BHW  H12  C12  O4   107.48  3.000
 BHW  H17  C13  H16  107.75  3.000
 BHW  H17  C13  H15  107.61  3.000
 BHW  H16  C13  H15  107.17  3.000
 BHW  H17  C13  C10  109.79  3.000
 BHW  H16  C13  C10  109.94  3.000
 BHW  H15  C13  C10  114.35  3.000
 BHW  H20  C14  H19  108.26  3.000
 BHW  H20  C14  H18  108.45  3.000
 BHW  H19  C14  H18  107.66  3.000
 BHW  H20  C14  C10  112.32  3.000
 BHW  H19  C14  C10  110.20  3.000
 BHW  H18  C14  C10  109.82  3.000
 BHW  C15  O5   C9   120.91  3.000
 BHW  C20  C15  C16  121.77  3.000
 BHW  C20  C15  O5   123.76  3.000
 BHW  C16  C15  O5   114.47  3.000
 BHW  C41  C16  C17  122.79  3.000
 BHW  C41  C16  C15  120.26  3.000
 BHW  C17  C16  C15  116.96  3.000
 BHW  O7   C17  C18  120.56  3.000
 BHW  C18  C17  C16  122.46  3.000
 BHW  O7   C17  C16  116.98  3.000
 BHW  C21  C18  C19  123.79  3.000
 BHW  C19  C18  C17  118.70  3.000
 BHW  C21  C18  C17  117.50  3.000
 BHW  H21  C19  C20  119.13  3.000
 BHW  H21  C19  C18  120.31  3.000
 BHW  C20  C19  C18  120.55  3.000
 BHW  H22  C20  C19  118.58  3.000
 BHW  H22  C20  C15  121.86  3.000
 BHW  C19  C20  C15  119.55  3.000
 BHW  C22  C21  C18  120.22  3.000
 BHW  C18  C21  O6   116.89  3.000
 BHW  C22  C21  O6   122.89  3.000
 BHW  N2   C22  C23  118.89  3.000
 BHW  C23  C22  C21  120.94  3.000
 BHW  N2   C22  C21  120.13  3.000
 BHW  O8   C23  O7   117.23  3.000
 BHW  O7   C23  C22  116.80  3.000
 BHW  O8   C23  C22  125.96  3.000
 BHW  C23  O7   C17  123.96  3.000
 BHW  H23  N2   C24  118.00  3.000
 BHW  H23  N2   C22  117.06  3.000
 BHW  C24  N2   C22  119.45  3.000
 BHW  C25  C24  O9   123.12  3.000
 BHW  O9   C24  N2   121.27  3.000
 BHW  C25  C24  N2   115.59  3.000
 BHW  C28  C25  C26  107.51  3.000
 BHW  C26  C25  C24  126.41  3.000
 BHW  C28  C25  C24  126.07  3.000
 BHW  H24  C26  N3   120.67  3.000
 BHW  H24  C26  C25  131.13  3.000
 BHW  N3   C26  C25  108.16  3.000
 BHW  H25  N3   C27  125.98  3.000
 BHW  H25  N3   C26  123.45  3.000
 BHW  C27  N3   C26  110.19  3.000
 BHW  C30  C27  C28  129.23  3.000
 BHW  C28  C27  N3   108.01  3.000
 BHW  C30  C27  N3   122.75  3.000
 BHW  C29  C28  C27  127.26  3.000
 BHW  C29  C28  C25  126.55  3.000
 BHW  C27  C28  C25  106.13  3.000
 BHW  H28  C29  H27  108.44  3.000
 BHW  H28  C29  H26  107.70  3.000
 BHW  H27  C29  H26  106.91  3.000
 BHW  H28  C29  C28  111.47  3.000
 BHW  H27  C29  C28  111.01  3.000
 BHW  H26  C29  C28  111.12  3.000
 BHW  N4   C30  O10  121.62  3.000
 BHW  O10  C30  C27  122.80  3.000
 BHW  N4   C30  C27  115.56  3.000
 BHW  H29  N4   C31  116.68  3.000
 BHW  H29  N4   C30  118.09  3.000
 BHW  C31  N4   C30  118.92  3.000
 BHW  C35  C31  C32  121.02  3.000
 BHW  C32  C31  N4   118.84  3.000
 BHW  C35  C31  N4   120.10  3.000
 BHW  O14  C32  O11  117.34  3.000
 BHW  O14  C32  C31  125.88  3.000
 BHW  O11  C32  C31  116.78  3.000
 BHW  C33  O11  C32  123.96  3.000
 BHW  C39  C33  C34  122.46  3.000
 BHW  C34  C33  O11  120.58  3.000
 BHW  C39  C33  O11  116.96  3.000
 BHW  C36  C34  C35  123.71  3.000
 BHW  C35  C34  C33  117.53  3.000
 BHW  C36  C34  C33  118.76  3.000
 BHW  O12  C35  C34  116.85  3.000
 BHW  O12  C35  C31  123.02  3.000
 BHW  C34  C35  C31  120.12  3.000
 BHW  H30  O12  C35  109.91  3.000
 BHW  H31  C36  C37  119.20  3.000
 BHW  H31  C36  C34  120.34  3.000
 BHW  C37  C36  C34  120.46  3.000
 BHW  H32  C37  C38  121.48  3.000
 BHW  H32  C37  C36  118.92  3.000
 BHW  C38  C37  C36  119.58  3.000
 BHW  O13  C38  C39  114.80  3.000
 BHW  C39  C38  C37  121.85  3.000
 BHW  O13  C38  C37  123.35  3.000
 BHW  C40  C39  C38  120.28  3.000
 BHW  C40  C39  C33  122.84  3.000
 BHW  C38  C39  C33  116.88  3.000
 BHW  H35  C40  H34  107.62  3.000
 BHW  H35  C40  H33  107.15  3.000
 BHW  H34  C40  H33  107.54  3.000
 BHW  H35  C40  C39  111.11  3.000
 BHW  H34  C40  C39  112.22  3.000
 BHW  H33  C40  C39  110.98  3.000
 BHW  C42  O13  C38  120.53  3.000
 BHW  H38  C41  H37  107.66  3.000
 BHW  H38  C41  H36  107.08  3.000
 BHW  H37  C41  H36  107.57  3.000
 BHW  H38  C41  C16  111.06  3.000
 BHW  H37  C41  C16  112.19  3.000
 BHW  H36  C41  C16  111.05  3.000
 BHW  H39  O15  C8   108.79  3.000
 BHW  H40  C42  O16  112.21  3.000
 BHW  H40  C42  C43  110.19  3.000
 BHW  O16  C42  C43  110.82  3.000
 BHW  H40  C42  O13  109.50  3.000
 BHW  O16  C42  O13  107.16  3.000
 BHW  C43  C42  O13  106.75  3.000
 BHW  H41  C43  O18  112.00  3.000
 BHW  H41  C43  C44  106.97  3.000
 BHW  O18  C43  C44  108.30  3.000
 BHW  H41  C43  C42  107.70  3.000
 BHW  C44  C43  C42  109.73  3.000
 BHW  O18  C43  C42  112.01  3.000
 BHW  H42  C44  O19  108.98  3.000
 BHW  H42  C44  C45  108.96  3.000
 BHW  O19  C44  C45  109.85  3.000
 BHW  H42  C44  C43  108.96  3.000
 BHW  C45  C44  C43  110.95  3.000
 BHW  O19  C44  C43  109.11  3.000
 BHW  H43  C45  O17  110.63  3.000
 BHW  H43  C45  C46  107.82  3.000
 BHW  O17  C45  C46  108.62  3.000
 BHW  H43  C45  C44  109.02  3.000
 BHW  C46  C45  C44  113.45  3.000
 BHW  O17  C45  C44  107.33  3.000
 BHW  C48  C46  C47  108.05  3.000
 BHW  C48  C46  O16  105.50  3.000
 BHW  C47  C46  O16  111.19  3.000
 BHW  C48  C46  C45  110.66  3.000
 BHW  O16  C46  C45  109.48  3.000
 BHW  C47  C46  C45  111.77  3.000
 BHW  C46  O16  C42  116.12  3.000
 BHW  H46  C47  H45  107.50  3.000
 BHW  H46  C47  H44  107.14  3.000
 BHW  H45  C47  H44  107.72  3.000
 BHW  H46  C47  C46  114.38  3.000
 BHW  H45  C47  C46  109.68  3.000
 BHW  H44  C47  C46  110.18  3.000
 BHW  H49  C48  H48  107.61  3.000
 BHW  H49  C48  H47  108.17  3.000
 BHW  H48  C48  H47  108.39  3.000
 BHW  H49  C48  C46  110.24  3.000
 BHW  H48  C48  C46  109.85  3.000
 BHW  H47  C48  C46  112.44  3.000
 BHW  C49  O17  C45  114.48  3.000
 BHW  H50  O18  C43  108.78  3.000
 BHW  C50  O19  C44  119.32  3.000
 BHW  H53  C49  H52  107.96  3.000
 BHW  H53  C49  H51  108.57  3.000
 BHW  H52  C49  H51  108.11  3.000
 BHW  H53  C49  O17  107.48  3.000
 BHW  H52  C49  O17  112.90  3.000
 BHW  H51  C49  O17  111.68  3.000
 BHW  O20  C50  C51  123.90  3.000
 BHW  O20  C50  O19  124.28  3.000
 BHW  C51  C50  O19  111.82  3.000
 BHW  N5   C51  C52  107.32  3.000
 BHW  N5   C51  C50  124.76  3.000
 BHW  C52  C51  C50  127.92  3.000
 BHW  H54  C52  C54  127.14  3.000
 BHW  H54  C52  C51  125.61  3.000
 BHW  C54  C52  C51  107.25  3.000
 BHW  H55  N5   C53  124.39  3.000
 BHW  H55  N5   C51  125.28  3.000
 BHW  C53  N5   C51  110.33  3.000
 BHW  C55  C53  C54  130.17  3.000
 BHW  C55  C53  N5   122.33  3.000
 BHW  C54  C53  N5   107.50  3.000
 BHW  H56  C54  C53  125.35  3.000
 BHW  H56  C54  C52  127.04  3.000
 BHW  C53  C54  C52  107.61  3.000
 BHW  H59  C55  H58  108.05  3.000
 BHW  H59  C55  H57  107.48  3.000
 BHW  H58  C55  H57  107.74  3.000
 BHW  H59  C55  C53  111.72  3.000
 BHW  H58  C55  C53  110.18  3.000
 BHW  H57  C55  C53  111.51  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
 BHW  CONST_01  C4   C5   N1   C2      0.00   0.0  0
 BHW  CONST_02  C5   C4   C3   C2      0.00   0.0  0
 BHW  CONST_03  C5   N1   C2   C3      0.00   0.0  0
 BHW  CONST_04  N1   C5   C4   C3      0.00   0.0  0
 BHW  CONST_05  N1   C2   C3   C4      0.00   0.0  0
 BHW  CONST_06  C18  C17  C16  C15     0.00   0.0  0
 BHW  CONST_07  C18  C19  C20  C15     0.00   0.0  0
 BHW  CONST_08  C19  C18  C17  C16     0.00   0.0  0
 BHW  CONST_09  C19  C20  C15  C16     0.00   0.0  0
 BHW  CONST_10  C20  C19  C18  C17     0.00   0.0  0
 BHW  CONST_11  C20  C15  C16  C17     0.00   0.0  0
 BHW  CONST_12  N3   C27  C28  C25     0.00   0.0  0
 BHW  CONST_13  C27  N3   C26  C25     0.00   0.0  0
 BHW  CONST_14  C28  C27  N3   C26     0.00   0.0  0
 BHW  CONST_15  C27  C28  C25  C26     0.00   0.0  0
 BHW  CONST_16  C28  C25  C26  N3      0.00   0.0  0
 BHW  CONST_17  C37  C38  C39  C33     0.00   0.0  0
 BHW  CONST_18  C37  C36  C34  C33     0.00   0.0  0
 BHW  CONST_19  C38  C37  C36  C34     0.00   0.0  0
 BHW  CONST_20  C38  C39  C33  C34     0.00   0.0  0
 BHW  CONST_21  C39  C38  C37  C36     0.00   0.0  0
 BHW  CONST_22  C39  C33  C34  C36     0.00   0.0  0
 BHW  CONST_23  C53  C54  C52  C51     0.00   0.0  0
 BHW  CONST_24  C54  C53  N5   C51     0.00   0.0  0
 BHW  CONST_25  N5   C53  C54  C52     0.00   0.0  0
 BHW  CONST_26  C53  N5   C51  C52     0.00   0.0  0
 BHW  CONST_27  C54  C52  C51  N5      0.00   0.0  0
 BHW  CONST_28  C5   N1   C2   C1    180.00   0.0  0
 BHW  CONST_29  C4   C3   C2   C1    180.00   0.0  0
 BHW  CONST_30  C6   C5   N1   C2    180.00   0.0  0
 BHW  CONST_31  C6   C5   C4   C3    180.00   0.0  0
 BHW  CONST_32  C17  C16  C15  O5    180.00   0.0  0
 BHW  CONST_33  C19  C20  C15  O5    180.00   0.0  0
 BHW  CONST_34  C41  C16  C17  C18   180.00   0.0  0
 BHW  CONST_35  C41  C16  C15  C20   180.00   0.0  0
 BHW  CONST_36  C41  C16  C17  O7      0.00   0.0  0
 BHW  CONST_37  C27  C28  C25  C24   180.00   0.0  0
 BHW  CONST_38  N3   C26  C25  C24   180.00   0.0  0
 BHW  CONST_39  C30  C27  C28  C25   180.00   0.0  0
 BHW  CONST_40  C30  C27  N3   C26   180.00   0.0  0
 BHW  CONST_41  C29  C28  C25  C26   180.00   0.0  0
 BHW  CONST_42  C29  C28  C27  N3    180.00   0.0  0
 BHW  CONST_43  C40  C39  C33  O11     0.00   0.0  0
 BHW  CONST_44  O13  C38  C39  C33   180.00   0.0  0
 BHW  CONST_45  C40  C39  C33  C34   180.00   0.0  0
 BHW  CONST_46  O13  C38  C37  C36   180.00   0.0  0
 BHW  CONST_47  C40  C39  C38  C37   180.00   0.0  0
 BHW  CONST_48  C54  C52  C51  C50   180.00   0.0  0
 BHW  CONST_49  C53  N5   C51  C50   180.00   0.0  0
 BHW  CONST_50  C55  C53  N5   C51   180.00   0.0  0
 BHW  CONST_51  C55  C53  C54  C52   180.00   0.0  0
 BHW  CONST_52  H5   C4   C3   C2    180.00   0.0  0
 BHW  CONST_53  H7   N1   C2   C3    180.00   0.0  0
 BHW  CONST_54  H4   C3   C4   C5    180.00   0.0  0
 BHW  CONST_55  H21  C19  C20  C15   180.00   0.0  0
 BHW  CONST_56  H22  C20  C15  C16   180.00   0.0  0
 BHW  CONST_57  H25  N3   C26  C25   180.00   0.0  0
 BHW  CONST_58  H24  C26  N3   C27   180.00   0.0  0
 BHW  CONST_59  H31  C36  C34  C33   180.00   0.0  0
 BHW  CONST_60  H32  C37  C36  C34   180.00   0.0  0
 BHW  CONST_61  H56  C54  C52  C51   180.00   0.0  0
 BHW  CONST_62  H55  N5   C51  C52   180.00   0.0  0
 BHW  CONST_63  H54  C52  C51  N5    180.00   0.0  0
 BHW  CONST_64  C25  C24  N2   C22   180.00   0.0  0
 BHW  CONST_65  C31  N4   C30  C27   180.00   0.0  0
 BHW  CONST_66  O9   C24  N2   C22     0.00   0.0  0
 BHW  CONST_67  C31  N4   C30  O10     0.00   0.0  0
 BHW  Var_01    C11  C10  O3   C9     56.71  30.0  1
 BHW  Var_02    C22  C23  O7   C17    -1.34  30.0  1
 BHW  Var_03    C22  C21  C18  C17     0.51  30.0  1
 BHW  Var_04    C23  C22  C21  C18    -0.72  30.0  1
 BHW  Var_05    O7   C23  C22  C21     1.09  30.0  1
 BHW  Var_06    C36  C34  C35  C31  -179.89  30.0  1
 BHW  Var_07    C39  C33  O11  C32   178.55  30.0  1
 BHW  Var_08    C34  C35  C31  C32     0.51  30.0  1
 BHW  Var_09    C35  C31  C32  O11    -1.25  30.0  1
 BHW  Var_10    C45  C46  O16  C42    56.25  30.0  1
 BHW  Var_11    C16  C15  O5   C9   -177.13  30.0  1
 BHW  Var_12    O14  C32  O11  C33  -178.84  30.0  1
 BHW  Var_13    O1   C6   C5   C4      1.14  30.0  3
 BHW  Var_14    C24  N2   C22  C21   101.66  30.0  1
 BHW  Var_15    C28  C25  C24  N2   -164.34  30.0  1
 BHW  Var_16    N4   C30  C27  N3    -20.22  30.0  2
 BHW  Var_17    C51  C50  O19  C44  -174.24  30.0  3
 BHW  Var_18    C52  C51  C50  O19  -175.97  30.0  2
 BHW  Var_19    H1   C1   C2   C3    111.34  30.0  2
 BHW  Var_20    H18  C14  C10  O3     67.83  30.0  3
 BHW  Var_21    H15  C13  C10  O3     62.65  30.0  3
 BHW  Var_22    H36  C41  C16  C15    66.62  30.0  2
 BHW  Var_23    H26  C29  C28  C25   -75.64  30.0  2
 BHW  Var_24    H33  C40  C39  C33  -122.32  30.0  2
 BHW  Var_25    H44  C47  C46  C45    57.29  30.0  3
 BHW  Var_26    H47  C48  C46  C45    64.03  30.0  3
 BHW  Var_27    H57  C55  C53  N5     70.24  30.0  2
 BHW  Var_28    H12  C12  O4   C11  -176.59  30.0  3
 BHW  Var_29    H51  C49  O17  C45   -58.44  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
 BHW  chir_01  C7   C8   C11  O2   negativ
 BHW  chir_02  C8   O15  C9   C7   negativ
 BHW  chir_03  C9   O3   O5   C8   negativ
 BHW  chir_04  C11  O4   C7   C10  positiv
 BHW  chir_05  C42  C43  O16  O13  negativ
 BHW  chir_06  C43  O18  C42  C44  negativ
 BHW  chir_07  C44  O19  C45  C43  positiv
 BHW  chir_08  C45  O17  C44  C46  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
 BHW  plan-1   C1   0.020
 BHW  plan-1   C2   0.020
 BHW  plan-1   C3   0.020
 BHW  plan-1   C4   0.020
 BHW  plan-1   C5   0.020
 BHW  plan-1   C6   0.020
 BHW  plan-1   N1   0.020
 BHW  plan-1   H4   0.020
 BHW  plan-1   H5   0.020
 BHW  plan-1   H7   0.020
 BHW  plan-2   C22  0.020
 BHW  plan-2   C23  0.020
 BHW  plan-2   O7   0.020
 BHW  plan-2   O8   0.020
 BHW  plan-3   C31  0.020
 BHW  plan-3   C32  0.020
 BHW  plan-3   O11  0.020
 BHW  plan-3   O14  0.020
 BHW  plan-4   O19  0.020
 BHW  plan-4   C50  0.020
 BHW  plan-4   C51  0.020
 BHW  plan-4   O20  0.020
 BHW  plan-5   C5   0.020
 BHW  plan-5   C6   0.020
 BHW  plan-5   O2   0.020
 BHW  plan-5   O1   0.020
 BHW  plan-6   C24  0.020
 BHW  plan-6   C25  0.020
 BHW  plan-6   C26  0.020
 BHW  plan-6   N3   0.020
 BHW  plan-6   C27  0.020
 BHW  plan-6   C28  0.020
 BHW  plan-6   C29  0.020
 BHW  plan-6   C30  0.020
 BHW  plan-6   H24  0.020
 BHW  plan-6   H25  0.020
 BHW  plan-7   O5   0.020
 BHW  plan-7   C15  0.020
 BHW  plan-7   C16  0.020
 BHW  plan-7   C17  0.020
 BHW  plan-7   C18  0.020
 BHW  plan-7   C19  0.020
 BHW  plan-7   C20  0.020
 BHW  plan-7   C21  0.020
 BHW  plan-7   O7   0.020
 BHW  plan-7   C41  0.020
 BHW  plan-7   H21  0.020
 BHW  plan-7   H22  0.020
 BHW  plan-8   O11  0.020
 BHW  plan-8   C33  0.020
 BHW  plan-8   C34  0.020
 BHW  plan-8   C35  0.020
 BHW  plan-8   C36  0.020
 BHW  plan-8   C37  0.020
 BHW  plan-8   C38  0.020
 BHW  plan-8   C39  0.020
 BHW  plan-8   C40  0.020
 BHW  plan-8   O13  0.020
 BHW  plan-8   H31  0.020
 BHW  plan-8   H32  0.020
 BHW  plan-9   C50  0.020
 BHW  plan-9   C51  0.020
 BHW  plan-9   C52  0.020
 BHW  plan-9   N5   0.020
 BHW  plan-9   C53  0.020
 BHW  plan-9   C54  0.020
 BHW  plan-9   C55  0.020
 BHW  plan-9   H54  0.020
 BHW  plan-9   H55  0.020
 BHW  plan-9   H56  0.020
 BHW  plan-10  C22  0.020
 BHW  plan-10  N2   0.020
 BHW  plan-10  C24  0.020
 BHW  plan-10  O9   0.020
 BHW  plan-10  C25  0.020
 BHW  plan-10  H23  0.020
 BHW  plan-11  C27  0.020
 BHW  plan-11  C30  0.020
 BHW  plan-11  O10  0.020
 BHW  plan-11  N4   0.020
 BHW  plan-11  C31  0.020
 BHW  plan-11  H29  0.020

