# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sat Jun 27 14:50:52 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: 4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1ccc(NC(=O)[C@@H]2[C@H](CCN2C(=O)/C=C/c3cc(Cl)ccc3n4cnnn4)c5ccccc5)cc1
#
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
 BUV  BUV  '4-[[(2~{S},3~{R})-1-[(~{E})-3-[5-chloranyl-2-(1,2,3,4-tetrazol-1-yl)phenyl]prop-2-enoyl]-3-phenyl-pyrrolidin-2-yl]carbonylamino]benzoic acid'  ligand  61  39  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BUV
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
 BUV  N14  N   N      0  -0.076  -3.4174   3.3902  -0.0998
 BUV  C18  C   CH1    0  -0.142   0.8986  -1.9111  -0.0009
 BUV  C15  C   C      0   0.593  -1.1909  -0.7256   0.1773
 BUV  C19  C   CH1    0  -0.419   1.3825  -3.0354  -0.9400
 BUV  C20  C   CH2    0  -0.443   0.1005  -3.8338  -1.1766
 BUV  C21  C   CH2    0  -0.294  -0.9583  -2.7497  -1.3057
 BUV  C22  C   C      0   0.561   1.7286  -0.6540  -0.2275
 BUV  C23  C   CR6    0   0.196   2.5597  -3.7978  -0.4015
 BUV  C24  C   CR16   0  -0.321   3.7869  -3.7420  -1.0543
 BUV  C11  C   CR15   0   0.151  -4.7805   3.7983   1.5247
 BUV  C34  C   CR6    0  -0.110   5.8890   2.2679   0.9600
 BUV  C27  C   CR16   0  -0.236   3.5555  -5.2423   1.2612
 BUV  C33  C   CR16   0  -0.281   4.9353   2.4002  -0.0431
 BUV  CL1  CL  CL     0  -0.101  -7.8324  -1.4089  -1.6244
 BUV  C2   C   CR16   0  -0.263  -6.6356   2.1625  -0.3587
 BUV  C3   C   CR16   0  -0.224  -7.4254   1.1393  -0.8531
 BUV  C4   C   CR6    0  -0.015  -6.8643  -0.1193  -1.0072
 BUV  C5   C   CR16   0  -0.273  -5.5471  -0.3699  -0.6658
 BUV  C6   C   CR6    0   0.135  -4.7441   0.6489  -0.1552
 BUV  C7   C   CR6    0   0.307  -5.3184   1.9146  -0.0112
 BUV  N8   N   NR5    0  -0.409  -4.5444   2.9895   0.4860
 BUV  C10  C   C1     0  -0.393  -2.5760  -0.5327  -0.3155
 BUV  N12  N   N      0  -0.325  -3.8160   4.6753   1.5813
 BUV  N13  N   N      0  -0.117  -2.9977   4.3886   0.5653
 BUV  O16  O   O      0  -0.496  -0.7017  -0.0086   1.0445
 BUV  N17  N   NT     0  -0.516  -0.4810  -1.7198  -0.3845
 BUV  C25  C   CR16   0  -0.236   4.8889  -4.4288  -0.5608
 BUV  C26  C   CR16   0  -0.269   4.7757  -5.1823   0.5986
 BUV  C28  C   CR16   0  -0.323   2.4577  -4.5549   0.7650
 BUV  O29  O   O      0  -0.459   1.5278   0.0744  -1.1793
 BUV  N30  N   NH1    0  -0.742   2.7316  -0.5078   0.6673
 BUV  C31  C   CR6    0   0.369   3.7559   0.4444   0.7080
 BUV  C32  C   CR16   0  -0.307   3.8772   1.5130  -0.1810
 BUV  C35  C   CR16   0  -0.279   5.7529   1.1970   1.8404
 BUV  C36  C   CR16   0  -0.344   4.7091   0.2986   1.7192
 BUV  O38  O   O      0  -0.596   7.8217   3.0750   2.0444
 BUV  O39  O   OC    -1  -0.595   7.0918   4.1660   0.2427
 BUV  H46  H   HCH1   0   0.288   0.9627  -2.2354   1.0447
 BUV  H47  H   HCH1   0   0.287   1.6688  -2.5810  -1.8941
 BUV  H48  H   HCH2   0   0.271   0.1618  -4.4613  -2.0645
 BUV  H49  H   HCH2   0   0.252  -0.1188  -4.4782  -0.3223
 BUV  H51  H   HCH2   0   0.256  -1.0094  -2.3656  -2.3278
 BUV  H50  H   HCH2   0   0.266  -1.9467  -3.1100  -1.0244
 BUV  H52  H   HCR6   0   0.253   3.8816  -3.1533  -1.9591
 BUV  H45  H   HCR5   0   0.337  -5.6232   3.7075   2.1895
 BUV  H55  H   HCR6   0   0.256   3.4584  -5.8276   2.1666
 BUV  H59  H   HCR6   0   0.245   5.0150   3.2235  -0.7403
 BUV  H40  H   HCR6   0   0.302  -7.0456   3.1583  -0.2554
 BUV  H41  H   HCR6   0   0.299  -8.4550   1.3267  -1.1224
 BUV  H42  H   HCR6   0   0.291  -5.1477  -1.3700  -0.7641
 BUV  H43  H   H      0   0.276  -2.9580   0.9818   1.0587
 BUV  H44  H   H      0   0.287  -2.9248  -1.1166  -1.1582
 BUV  H53  H   HCR6   0   0.256   5.8351  -4.3729  -1.0835
 BUV  H54  H   HCR6   0   0.256   5.6312  -5.7214   0.9845
 BUV  H56  H   HCR6   0   0.253   1.5131  -4.6135   1.2940
 BUV  H57  H   HNH1   0   0.410   2.7652  -1.1886   1.4113
 BUV  H58  H   HCR6   0   0.274   3.1599   1.6602  -0.9716
 BUV  H60  H   HCR6   0   0.247   6.4759   1.0630   2.6339
 BUV  H61  H   HCR6   0   0.263   4.6287  -0.5279   2.4167
 BUV  C9   C   C1     0  -0.226  -3.3610   0.3881   0.2458
 BUV  C37  C   C      0   0.393   7.0360   3.2570   1.0938

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
 BUV  N12  C11  aromatic  1.305  0.020  1.305
 BUV  N12  N13  aromatic  1.336  0.020  1.336
 BUV  C11  N8   aromatic  1.337  0.020  1.337
 BUV  N13  N14  aromatic  1.271  0.020  1.271
 BUV  N8   N14  aromatic  1.332  0.020  1.332
 BUV  N8   C7   single    1.415  0.020  1.415
 BUV  C2   C7   aromatic  1.385  0.020  1.385
 BUV  C2   C3   aromatic  1.384  0.020  1.384
 BUV  C7   C6   aromatic  1.397  0.020  1.397
 BUV  C21  C20  single    1.521  0.020  1.521
 BUV  C21  N17  single    1.462  0.020  1.462
 BUV  C20  C19  single    1.529  0.020  1.529
 BUV  C28  C27  aromatic  1.387  0.020  1.387
 BUV  C28  C23  aromatic  1.394  0.020  1.394
 BUV  C3   C4   aromatic  1.387  0.020  1.387
 BUV  O29  C22  double    1.215  0.020  1.215
 BUV  C19  C23  single    1.502  0.020  1.502
 BUV  C19  C18  single    1.543  0.020  1.543
 BUV  C6   C9   single    1.463  0.020  1.463
 BUV  C6   C5   aromatic  1.394  0.020  1.394
 BUV  C27  C26  aromatic  1.390  0.020  1.390
 BUV  N17  C18  single    1.445  0.020  1.445
 BUV  N17  C15  single    1.345  0.020  1.345
 BUV  C9   C10  double    1.334  0.020  1.334
 BUV  C10  C15  single    1.483  0.020  1.483
 BUV  C23  C24  aromatic  1.391  0.020  1.391
 BUV  C4   C5   aromatic  1.384  0.020  1.384
 BUV  C4   CL1  single    1.727  0.020  1.727
 BUV  C22  C18  single    1.523  0.020  1.523
 BUV  C22  N30  single    1.352  0.020  1.352
 BUV  C15  O16  double    1.227  0.020  1.227
 BUV  C32  C33  aromatic  1.388  0.020  1.388
 BUV  C32  C31  aromatic  1.395  0.020  1.395
 BUV  C26  C25  aromatic  1.387  0.020  1.387
 BUV  C33  C34  aromatic  1.390  0.020  1.390
 BUV  C24  C25  aromatic  1.389  0.020  1.389
 BUV  N30  C31  single    1.399  0.020  1.399
 BUV  C31  C36  aromatic  1.397  0.020  1.397
 BUV  O39  C37  deloc     1.246  0.020  1.246
 BUV  C34  C37  single    1.520  0.020  1.520
 BUV  C34  C35  aromatic  1.393  0.020  1.393
 BUV  C37  O38  deloc     1.247  0.020  1.247
 BUV  C36  C35  aromatic  1.383  0.020  1.383
 BUV  C18  H46  single    0.970  0.020  1.090
 BUV  C19  H47  single    0.970  0.020  1.090
 BUV  C20  H48  single    0.970  0.020  1.090
 BUV  C20  H49  single    0.970  0.020  1.090
 BUV  C21  H51  single    0.970  0.020  1.090
 BUV  C21  H50  single    0.970  0.020  1.090
 BUV  C24  H52  single    0.930  0.020  1.080
 BUV  C11  H45  single    0.930  0.020  1.080
 BUV  C27  H55  single    0.930  0.020  1.080
 BUV  C33  H59  single    0.930  0.020  1.080
 BUV  C2   H40  single    0.930  0.020  1.080
 BUV  C3   H41  single    0.930  0.020  1.080
 BUV  C5   H42  single    0.930  0.020  1.080
 BUV  C9   H43  single    0.930  0.020  1.080
 BUV  C10  H44  single    0.930  0.020  1.080
 BUV  C25  H53  single    0.930  0.020  1.080
 BUV  C26  H54  single    0.930  0.020  1.080
 BUV  C28  H56  single    0.930  0.020  1.080
 BUV  N30  H57  single    0.860  0.020  1.020
 BUV  C32  H58  single    0.930  0.020  1.080
 BUV  C35  H60  single    0.930  0.020  1.080
 BUV  C36  H61  single    0.930  0.020  1.080

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
 BUV  N13  N14  N8   106.60  3.000
 BUV  H46  C18  N17  110.37  3.000
 BUV  H46  C18  C22  110.74  3.000
 BUV  N17  C18  C22  111.81  3.000
 BUV  H46  C18  C19  110.28  3.000
 BUV  C22  C18  C19  109.87  3.000
 BUV  N17  C18  C19  103.56  3.000
 BUV  N17  C15  O16  121.12  3.000
 BUV  O16  C15  C10  122.10  3.000
 BUV  N17  C15  C10  116.78  3.000
 BUV  H47  C19  C23  108.55  3.000
 BUV  H47  C19  C20  107.53  3.000
 BUV  C23  C19  C20  116.58  3.000
 BUV  H47  C19  C18  108.07  3.000
 BUV  C23  C19  C18  113.41  3.000
 BUV  C20  C19  C18  102.22  3.000
 BUV  H49  C20  H48  108.00  3.000
 BUV  H49  C20  C21  110.31  3.000
 BUV  H48  C20  C21  112.38  3.000
 BUV  H49  C20  C19  110.82  3.000
 BUV  H48  C20  C19  112.33  3.000
 BUV  C21  C20  C19  102.99  3.000
 BUV  H50  C21  H51  108.38  3.000
 BUV  H50  C21  N17  111.51  3.000
 BUV  H51  C21  N17  110.91  3.000
 BUV  H50  C21  C20  111.97  3.000
 BUV  H51  C21  C20  111.25  3.000
 BUV  N17  C21  C20  102.79  3.000
 BUV  N30  C22  O29  125.18  3.000
 BUV  N30  C22  C18  113.27  3.000
 BUV  O29  C22  C18  121.41  3.000
 BUV  C28  C23  C24  118.61  3.000
 BUV  C24  C23  C19  120.17  3.000
 BUV  C28  C23  C19  121.21  3.000
 BUV  H52  C24  C25  119.73  3.000
 BUV  H52  C24  C23  119.39  3.000
 BUV  C25  C24  C23  120.88  3.000
 BUV  H45  C11  N12  127.45  3.000
 BUV  H45  C11  N8   124.50  3.000
 BUV  N12  C11  N8   108.04  3.000
 BUV  C37  C34  C35  121.21  3.000
 BUV  C35  C34  C33  117.52  3.000
 BUV  C37  C34  C33  121.26  3.000
 BUV  H55  C27  C28  119.75  3.000
 BUV  H55  C27  C26  120.06  3.000
 BUV  C28  C27  C26  120.19  3.000
 BUV  H59  C33  C32  118.60  3.000
 BUV  H59  C33  C34  119.13  3.000
 BUV  C32  C33  C34  122.26  3.000
 BUV  H40  C2   C7   120.09  3.000
 BUV  H40  C2   C3   119.89  3.000
 BUV  C7   C2   C3   120.01  3.000
 BUV  H41  C3   C4   121.01  3.000
 BUV  H41  C3   C2   120.30  3.000
 BUV  C4   C3   C2   118.68  3.000
 BUV  C5   C4   C3   121.48  3.000
 BUV  C5   C4   CL1  119.12  3.000
 BUV  C3   C4   CL1  119.39  3.000
 BUV  H42  C5   C6   119.76  3.000
 BUV  H42  C5   C4   119.79  3.000
 BUV  C6   C5   C4   120.42  3.000
 BUV  C9   C6   C7   121.44  3.000
 BUV  C9   C6   C5   120.96  3.000
 BUV  C7   C6   C5   117.58  3.000
 BUV  N8   C7   C6   119.97  3.000
 BUV  C6   C7   C2   121.82  3.000
 BUV  N8   C7   C2   118.20  3.000
 BUV  C7   N8   C11  129.48  3.000
 BUV  C7   N8   N14  122.47  3.000
 BUV  C11  N8   N14  108.00  3.000
 BUV  H44  C10  C9   120.67  3.000
 BUV  H44  C10  C15  119.30  3.000
 BUV  C9   C10  C15  119.98  3.000
 BUV  N13  N12  C11  105.99  3.000
 BUV  N12  N13  N14  111.37  3.000
 BUV  C21  N17  C15  127.72  3.000
 BUV  C15  N17  C18  119.42  3.000
 BUV  C21  N17  C18  112.69  3.000
 BUV  H53  C25  C26  120.19  3.000
 BUV  H53  C25  C24  119.76  3.000
 BUV  C26  C25  C24  120.04  3.000
 BUV  H54  C26  C25  120.27  3.000
 BUV  H54  C26  C27  120.16  3.000
 BUV  C25  C26  C27  119.57  3.000
 BUV  H56  C28  C27  119.22  3.000
 BUV  H56  C28  C23  120.08  3.000
 BUV  C27  C28  C23  120.70  3.000
 BUV  H57  N30  C31  114.42  3.000
 BUV  H57  N30  C22  116.08  3.000
 BUV  C31  N30  C22  129.49  3.000
 BUV  C36  C31  C32  118.80  3.000
 BUV  C36  C31  N30  116.71  3.000
 BUV  C32  C31  N30  124.50  3.000
 BUV  H58  C32  C31  120.94  3.000
 BUV  H58  C32  C33  119.54  3.000
 BUV  C31  C32  C33  119.51  3.000
 BUV  H60  C35  C36  119.24  3.000
 BUV  H60  C35  C34  119.57  3.000
 BUV  C36  C35  C34  121.19  3.000
 BUV  H61  C36  C35  119.66  3.000
 BUV  H61  C36  C31  119.63  3.000
 BUV  C35  C36  C31  120.71  3.000
 BUV  H43  C9   C10  118.34  3.000
 BUV  H43  C9   C6   117.33  3.000
 BUV  C10  C9   C6   124.33  3.000
 BUV  O39  C37  O38  126.79  3.000
 BUV  O38  C37  C34  116.59  3.000
 BUV  O39  C37  C34  116.62  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
 BUV  CONST_01  C11  N12  N13  N14     0.00   0.0  0
 BUV  CONST_02  N12  C11  N8   N14     0.00   0.0  0
 BUV  CONST_05  C26  C27  C28  C23     0.00   0.0  0
 BUV  CONST_06  C26  C25  C24  C23     0.00   0.0  0
 BUV  CONST_07  C27  C28  C23  C24     0.00   0.0  0
 BUV  CONST_08  C27  C26  C25  C24     0.00   0.0  0
 BUV  CONST_09  N13  N14  N8   C11     0.00   0.0  0
 BUV  CONST_12  C31  C32  C33  C34     0.00   0.0  0
 BUV  CONST_13  C31  C36  C35  C34     0.00   0.0  0
 BUV  CONST_14  C36  C31  C32  C33     0.00   0.0  0
 BUV  CONST_15  C36  C35  C34  C33     0.00   0.0  0
 BUV  CONST_16  C5   C6   C7   C2      0.00   0.0  0
 BUV  CONST_17  C5   C4   C3   C2      0.00   0.0  0
 BUV  CONST_18  N8   C7   C2   C3    180.00   0.0  0
 BUV  CONST_19  C6   C7   C2   C3      0.00   0.0  0
 BUV  CONST_20  C6   C5   C4   C3      0.00   0.0  0
 BUV  CONST_21  C7   C2   C3   C4      0.00   0.0  0
 BUV  CONST_22  C7   C6   C5   C4      0.00   0.0  0
 BUV  CONST_23  N8   C7   C6   C5    180.00   0.0  0
 BUV  CONST_24  N12  C11  N8   C7    180.00   0.0  0
 BUV  CONST_25  N13  N14  N8   C7    180.00   0.0  0
 BUV  CONST_26  N13  N12  C11  N8      0.00   0.0  0
 BUV  CONST_27  N12  N13  N14  N8      0.00   0.0  0
 BUV  CONST_28  C28  C27  C26  C25     0.00   0.0  0
 BUV  CONST_29  C28  C23  C24  C25     0.00   0.0  0
 BUV  CONST_30  C35  C34  C33  C32     0.00   0.0  0
 BUV  CONST_31  C35  C36  C31  C32     0.00   0.0  0
 BUV  CONST_32  C27  C28  C23  C19   180.00   0.0  0
 BUV  CONST_33  C25  C24  C23  C19   180.00   0.0  0
 BUV  CONST_34  N30  C31  C32  C33   180.00   0.0  0
 BUV  CONST_35  C2   C3   C4   CL1   180.00   0.0  0
 BUV  CONST_36  C6   C5   C4   CL1   180.00   0.0  0
 BUV  CONST_37  C9   C6   C7   C2    180.00   0.0  0
 BUV  CONST_38  C9   C6   C5   C4    180.00   0.0  0
 BUV  CONST_39  C9   C6   C7   N8      0.00   0.0  0
 BUV  CONST_40  C35  C36  C31  N30   180.00   0.0  0
 BUV  CONST_41  C37  C34  C33  C32   180.00   0.0  0
 BUV  CONST_42  C37  C34  C35  C36   180.00   0.0  0
 BUV  CONST_43  H45  C11  N8   N14   180.00   0.0  0
 BUV  CONST_44  H56  C28  C23  C19     0.00   0.0  0
 BUV  CONST_45  H52  C24  C23  C19     0.00   0.0  0
 BUV  CONST_46  H55  C27  C28  C23   180.00   0.0  0
 BUV  CONST_47  H53  C25  C24  C23   180.00   0.0  0
 BUV  CONST_48  H54  C26  C25  C24   180.00   0.0  0
 BUV  CONST_49  H58  C32  C33  C34   180.00   0.0  0
 BUV  CONST_50  H61  C36  C35  C34   180.00   0.0  0
 BUV  CONST_51  H60  C35  C34  C33   180.00   0.0  0
 BUV  CONST_52  H42  C5   C4   C3    180.00   0.0  0
 BUV  CONST_53  H40  C2   C3   C4    180.00   0.0  0
 BUV  CONST_54  H41  C3   C4   C5    180.00   0.0  0
 BUV  CONST_55  H59  C33  C32  C31   180.00   0.0  0
 BUV  CONST_56  C10  C15  N17  C18   180.00   0.0  0
 BUV  CONST_57  O16  C15  N17  C18     0.00   0.0  0
 BUV  CONST_58  C31  N30  C22  C18   180.00   0.0  0
 BUV  CONST_59  C10  C15  N17  C21     0.00   0.0  0
 BUV  CONST_60  O16  C15  N17  C21   180.00   0.0  0
 BUV  CONST_61  C32  C31  N30  C22     0.00   0.0  0
 BUV  CONST_62  C36  C31  N30  C22   180.00   0.0  0
 BUV  CONST_63  H57  N30  C31  C32   180.00   0.0  0
 BUV  CONST_64  C31  N30  C22  O29     0.00   0.0  0
 BUV  Var_01    C20  C21  N17  C18    15.44  30.0  1
 BUV  Var_02    N17  C21  C20  C19   -33.87  30.0  1
 BUV  Var_03    O39  C37  C34  C33    -1.66  30.0  2
 BUV  Var_04    C10  C9   C6   C5     30.57  30.0  2
 BUV  Var_05    C6   C9   C10  C15  -179.36   0.0  2
 BUV  Var_06    N17  C15  C10  C9    176.46  30.0  2

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
 BUV  chir_01  C18  C19  N17  C22  positiv
 BUV  chir_02  C19  C20  C23  C18  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
 BUV  plan-1  C34  0.020
 BUV  plan-1  O38  0.020
 BUV  plan-1  O39  0.020
 BUV  plan-1  C37  0.020
 BUV  plan-2  C15  0.020
 BUV  plan-2  C6   0.020
 BUV  plan-2  C10  0.020
 BUV  plan-2  H43  0.020
 BUV  plan-2  H44  0.020
 BUV  plan-2  C9   0.020
 BUV  plan-3  N14  0.020
 BUV  plan-3  C11  0.020
 BUV  plan-3  C7   0.020
 BUV  plan-3  N8   0.020
 BUV  plan-3  N12  0.020
 BUV  plan-3  N13  0.020
 BUV  plan-3  H45  0.020
 BUV  plan-4  CL1  0.020
 BUV  plan-4  C2   0.020
 BUV  plan-4  C3   0.020
 BUV  plan-4  C4   0.020
 BUV  plan-4  C5   0.020
 BUV  plan-4  C6   0.020
 BUV  plan-4  C7   0.020
 BUV  plan-4  N8   0.020
 BUV  plan-4  H40  0.020
 BUV  plan-4  H41  0.020
 BUV  plan-4  H42  0.020
 BUV  plan-4  C9   0.020
 BUV  plan-5  C19  0.020
 BUV  plan-5  C23  0.020
 BUV  plan-5  C24  0.020
 BUV  plan-5  C27  0.020
 BUV  plan-5  C25  0.020
 BUV  plan-5  C26  0.020
 BUV  plan-5  C28  0.020
 BUV  plan-5  H52  0.020
 BUV  plan-5  H55  0.020
 BUV  plan-5  H53  0.020
 BUV  plan-5  H54  0.020
 BUV  plan-5  H56  0.020
 BUV  plan-6  C34  0.020
 BUV  plan-6  C33  0.020
 BUV  plan-6  N30  0.020
 BUV  plan-6  C31  0.020
 BUV  plan-6  C32  0.020
 BUV  plan-6  C35  0.020
 BUV  plan-6  C36  0.020
 BUV  plan-6  H59  0.020
 BUV  plan-6  H58  0.020
 BUV  plan-6  H60  0.020
 BUV  plan-6  H61  0.020
 BUV  plan-6  C37  0.020
 BUV  plan-7  C18  0.020
 BUV  plan-7  C22  0.020
 BUV  plan-7  O29  0.020
 BUV  plan-7  N30  0.020
 BUV  plan-7  C31  0.020
 BUV  plan-7  H57  0.020
 BUV  plan-8  C18  0.020
 BUV  plan-8  C15  0.020
 BUV  plan-8  C21  0.020
 BUV  plan-8  C10  0.020
 BUV  plan-8  O16  0.020
 BUV  plan-8  N17  0.020

