# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 21 18:39:01 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: [6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]{4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl}methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1CCN(CCOc2ccc(cc2)C(=O)c3c(sc4cc(O)ccc34)c5ccc(O)cc5)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
 LLB  LLB  '[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]{4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl}methanone'  ligand  64  35  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LLB
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
 LLB  C4    C  CR56  0   0.186  -3.8884  -2.2773   0.4592
 LLB  C5    C  CR16  0  -0.315  -3.7872  -3.5302   1.0739
 LLB  C6    C  CR16  0  -0.376  -4.6584  -4.5411   0.7299
 LLB  C7    C  CH3   0  -0.655   9.3476  -1.2297   0.7590
 LLB  C20   C  CR6   0   0.401   1.8543   0.5161   0.4006
 LLB  C21   C  CR16  0  -0.342   1.5180   0.3860   1.7546
 LLB  C22   C  CR16  0  -0.249   0.2917  -0.1210   2.1170
 LLB  C28   C  CH2   0  -0.219   3.4771   1.1743  -1.2092
 LLB  O17   O  O     0  -0.402  -2.1074  -1.4792   2.7077
 LLB  C12   C  CR5   0   0.086  -3.0748  -1.0951   0.6162
 LLB  C11   C  CR5   0  -0.284  -3.4830  -0.0643  -0.1794
 LLB  C14   C  CR6   0   0.034  -2.9641   1.2988  -0.2753
 LLB  C54   C  CR16  0  -0.278  -2.7772   1.9051  -1.5171
 LLB  C53   C  CR16  0  -0.367  -2.2475   3.1794  -1.6187
 LLB  C52   C  CR6   0   0.353  -1.8930   3.8804  -0.4681
 LLB  O59   O  OH1   0  -0.626  -1.3686   5.1176  -0.5038
 LLB  C51   C  CR16  0  -0.313  -2.0909   3.2932   0.7809
 LLB  C50   C  CR16  0  -0.287  -2.6223   2.0217   0.8694
 LLB  S10   S  S2    0   0.238  -4.8586  -0.4966  -1.1549
 LLB  C3    C  CR56  0  -0.213  -4.8905  -2.1024  -0.5084
 LLB  C2    C  CR16  0  -0.372  -5.7767  -3.1099  -0.8682
 LLB  C1    C  CR6   0   0.355  -5.6553  -4.3383  -0.2378
 LLB  O13   O  OH1   0  -0.631  -6.5169  -5.3117  -0.5888
 LLB  C16   C  CR6   0  -0.046  -0.6455  -0.5006   1.1492
 LLB  C19   C  CR16  0  -0.368   0.9374   0.1219  -0.5741
 LLB  C18   C  CR16  0  -0.246  -0.2966  -0.3760  -0.1923
 LLB  C29   C  CH2   0  -0.293   4.8694   1.7663  -1.2153
 LLB  N61   N  NT    0  -0.413   5.8563   0.9635  -0.5247
 LLB  C66   C  CH2   0  -0.286   6.1432  -0.2876  -1.2044
 LLB  C65   C  CH2   0  -0.415   7.1076  -1.1437  -0.3987
 LLB  C64   C  CH1   0  -0.237   8.4081  -0.4028  -0.1057
 LLB  C63   C  CH2   0  -0.418   8.0718   0.9385   0.5383
 LLB  C62   C  CH2   0  -0.280   7.0737   1.7234  -0.2973
 LLB  H5    H  HCR6  0   0.259  -3.0312  -3.7166   1.8239
 LLB  H6    H  HCR6  0   0.276  -4.5714  -5.5066   1.2151
 LLB  H72   H  HCH3  0   0.224  10.2791  -0.6973   0.9591
 LLB  H73   H  HCH3  0   0.213   8.8851  -1.4617   1.7213
 LLB  H21   H  HCR6  0   0.266   2.2318   0.6900   2.5100
 LLB  H22   H  HCR6  0   0.262   0.0475  -0.2096   3.1676
 LLB  H281  H  HCH2  0   0.233   3.4478   0.2108  -1.7275
 LLB  H282  H  HCH2  0   0.246   2.8036   1.8522  -1.7441
 LLB  H54   H  HCR6  0   0.261  -3.0220   1.3701  -2.4265
 LLB  H53   H  HCR6  0   0.276  -2.1009   3.6227  -2.5971
 LLB  HO59  H  HOH1  0   0.477  -1.2802   5.4212  -1.4142
 LLB  H51   H  HCR6  0   0.267  -1.8361   3.8399   1.6799
 LLB  H50   H  HCR6  0   0.262  -2.7917   1.5950   1.8495
 LLB  H2    H  HCR6  0   0.277  -6.5402  -2.9495  -1.6190
 LLB  HO13  H  HOH1  0   0.477  -6.3438  -6.1135  -0.0831
 LLB  H19   H  HCR6  0   0.283   1.1626   0.2013  -1.6282
 LLB  H18   H  HCR6  0   0.269  -0.9889  -0.6830  -0.9646
 LLB  H291  H  HCH2  0   0.206   5.1383   1.9505  -2.2698
 LLB  H292  H  HCH2  0   0.243   4.8282   2.7481  -0.7357
 LLB  H661  H  HCH2  0   0.236   5.2156  -0.8432  -1.3528
 LLB  H662  H  HCH2  0   0.184   6.5652  -0.1072  -2.2105
 LLB  H651  H  HCH2  0   0.210   6.6321  -1.4285   0.5464
 LLB  H652  H  HCH2  0   0.227   7.3088  -2.0700  -0.9435
 LLB  H64   H  HCH1  0   0.208   8.9038  -0.2010  -1.0644
 LLB  H631  H  HCH2  0   0.210   7.6522   0.7671   1.5360
 LLB  H632  H  HCH2  0   0.227   8.9772   1.5364   0.6721
 LLB  H621  H  HCH2  0   0.183   7.5496   2.0158  -1.2513
 LLB  H622  H  HCH2  0   0.234   6.8112   2.6521   0.2158
 LLB  C15   C  C     0   0.315  -1.9465  -1.0442   1.5804
 LLB  O27   O  O2    0  -0.456   3.0638   1.0214   0.1405
 LLB  H71   H  HCH3  0   0.225   9.6016  -2.1757   0.2776

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
 LLB  C51  C50   aromatic  1.381  0.020  1.381
 LLB  C51  C52   aromatic  1.394  0.020  1.394
 LLB  C50  C14   aromatic  1.396  0.020  1.396
 LLB  O59  C52   single    1.344  0.020  1.344
 LLB  C52  C53   aromatic  1.393  0.020  1.393
 LLB  C14  C11   single    1.462  0.020  1.462
 LLB  C14  C54   aromatic  1.394  0.020  1.394
 LLB  S10  C11   aromatic  1.741  0.020  1.741
 LLB  S10  C3    aromatic  1.731  0.020  1.731
 LLB  O17  C15   double    1.219  0.020  1.219
 LLB  C11  C12   aromatic  1.365  0.020  1.365
 LLB  C53  C54   aromatic  1.384  0.020  1.384
 LLB  C3   C2    aromatic  1.389  0.020  1.389
 LLB  C3   C4    aromatic  1.404  0.020  1.404
 LLB  C2   C1    aromatic  1.386  0.020  1.386
 LLB  C12  C4    aromatic  1.444  0.020  1.444
 LLB  C12  C15   single    1.485  0.020  1.485
 LLB  C4   C5    aromatic  1.399  0.020  1.399
 LLB  C15  C16   single    1.474  0.020  1.474
 LLB  C1   O13   single    1.347  0.020  1.347
 LLB  C1   C6    aromatic  1.404  0.020  1.404
 LLB  C5   C6    aromatic  1.378  0.020  1.378
 LLB  C16  C22   aromatic  1.400  0.020  1.400
 LLB  C16  C18   aromatic  1.392  0.020  1.392
 LLB  C22  C21   aromatic  1.376  0.020  1.376
 LLB  C18  C19   aromatic  1.384  0.020  1.384
 LLB  C21  C20   aromatic  1.401  0.020  1.401
 LLB  C19  C20   aromatic  1.395  0.020  1.395
 LLB  C20  O27   single    1.336  0.020  1.336
 LLB  O27  C28   single    1.420  0.020  1.420
 LLB  C28  C29   single    1.513  0.020  1.513
 LLB  C29  N61   single    1.447  0.020  1.447
 LLB  N61  C66   single    1.452  0.020  1.452
 LLB  N61  C62   single    1.453  0.020  1.453
 LLB  C66  C65   single    1.521  0.020  1.521
 LLB  C62  C63   single    1.520  0.020  1.520
 LLB  C65  C64   single    1.525  0.020  1.525
 LLB  C63  C64   single    1.525  0.020  1.525
 LLB  C64  C7    single    1.521  0.020  1.521
 LLB  C5   H5    single    0.930  0.020  1.080
 LLB  C6   H6    single    0.930  0.020  1.080
 LLB  C7   H71   single    0.970  0.020  1.090
 LLB  C7   H72   single    0.970  0.020  1.090
 LLB  C7   H73   single    0.970  0.020  1.090
 LLB  C21  H21   single    0.930  0.020  1.080
 LLB  C22  H22   single    0.930  0.020  1.080
 LLB  C28  H281  single    0.970  0.020  1.090
 LLB  C28  H282  single    0.970  0.020  1.090
 LLB  C54  H54   single    0.930  0.020  1.080
 LLB  C53  H53   single    0.930  0.020  1.080
 LLB  O59  HO59  single    0.850  0.020  0.980
 LLB  C51  H51   single    0.930  0.020  1.080
 LLB  C50  H50   single    0.930  0.020  1.080
 LLB  C2   H2    single    0.930  0.020  1.080
 LLB  O13  HO13  single    0.850  0.020  0.980
 LLB  C19  H19   single    0.930  0.020  1.080
 LLB  C18  H18   single    0.930  0.020  1.080
 LLB  C29  H291  single    0.970  0.020  1.090
 LLB  C29  H292  single    0.970  0.020  1.090
 LLB  C66  H661  single    0.970  0.020  1.090
 LLB  C66  H662  single    0.970  0.020  1.090
 LLB  C65  H651  single    0.970  0.020  1.090
 LLB  C65  H652  single    0.970  0.020  1.090
 LLB  C64  H64   single    0.970  0.020  1.090
 LLB  C63  H631  single    0.970  0.020  1.090
 LLB  C63  H632  single    0.970  0.020  1.090
 LLB  C62  H621  single    0.970  0.020  1.090
 LLB  C62  H622  single    0.970  0.020  1.090

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
 LLB  C3    C4   C12   112.03  3.000
 LLB  C12   C4   C5    130.14  3.000
 LLB  C3    C4   C5    117.77  3.000
 LLB  H5    C5   C6    119.26  3.000
 LLB  H5    C5   C4    120.64  3.000
 LLB  C6    C5   C4    120.09  3.000
 LLB  H6    C6   C1    119.61  3.000
 LLB  H6    C6   C5    119.40  3.000
 LLB  C1    C6   C5    120.99  3.000
 LLB  H73   C7   H72   107.66  3.000
 LLB  H73   C7   H71   107.64  3.000
 LLB  H72   C7   H71   107.76  3.000
 LLB  H73   C7   C64   110.77  3.000
 LLB  H72   C7   C64   111.48  3.000
 LLB  H71   C7   C64   111.36  3.000
 LLB  O27   C20  C19   124.45  3.000
 LLB  O27   C20  C21   116.13  3.000
 LLB  C19   C20  C21   119.42  3.000
 LLB  H21   C21  C22   120.49  3.000
 LLB  H21   C21  C20   119.33  3.000
 LLB  C22   C21  C20   120.18  3.000
 LLB  H22   C22  C16   119.87  3.000
 LLB  H22   C22  C21   119.15  3.000
 LLB  C16   C22  C21   120.98  3.000
 LLB  H282  C28  H281  107.29  3.000
 LLB  H282  C28  C29   108.77  3.000
 LLB  H281  C28  C29   111.55  3.000
 LLB  H282  C28  O27   110.60  3.000
 LLB  H281  C28  O27   110.34  3.000
 LLB  C29   C28  O27   108.29  3.000
 LLB  C11   C12  C15   125.44  3.000
 LLB  C15   C12  C4    121.79  3.000
 LLB  C11   C12  C4    112.74  3.000
 LLB  S10   C11  C14   118.38  3.000
 LLB  S10   C11  C12   112.05  3.000
 LLB  C14   C11  C12   129.53  3.000
 LLB  C50   C14  C54   118.17  3.000
 LLB  C54   C14  C11   120.77  3.000
 LLB  C50   C14  C11   121.06  3.000
 LLB  H54   C54  C53   118.66  3.000
 LLB  H54   C54  C14   120.17  3.000
 LLB  C53   C54  C14   121.14  3.000
 LLB  H53   C53  C52   120.34  3.000
 LLB  H53   C53  C54   119.65  3.000
 LLB  C52   C53  C54   120.01  3.000
 LLB  C51   C52  O59   117.82  3.000
 LLB  O59   C52  C53   122.71  3.000
 LLB  C51   C52  C53   119.46  3.000
 LLB  HO59  O59  C52   110.54  3.000
 LLB  H51   C51  C50   120.15  3.000
 LLB  H51   C51  C52   119.86  3.000
 LLB  C50   C51  C52   119.99  3.000
 LLB  H50   C50  C51   118.77  3.000
 LLB  H50   C50  C14   120.00  3.000
 LLB  C51   C50  C14   121.22  3.000
 LLB  C3    S10  C11    92.04  3.000
 LLB  C2    C3   S10   125.99  3.000
 LLB  C2    C3   C4    122.92  3.000
 LLB  S10   C3   C4    111.09  3.000
 LLB  H2    C2   C1    120.57  3.000
 LLB  H2    C2   C3    121.46  3.000
 LLB  C1    C2   C3    117.97  3.000
 LLB  O13   C1   C2    117.78  3.000
 LLB  O13   C1   C6    121.97  3.000
 LLB  C2    C1   C6    120.25  3.000
 LLB  HO13  O13  C1    110.47  3.000
 LLB  C18   C16  C22   118.32  3.000
 LLB  C18   C16  C15   122.42  3.000
 LLB  C22   C16  C15   119.25  3.000
 LLB  H19   C19  C18   118.76  3.000
 LLB  H19   C19  C20   121.58  3.000
 LLB  C18   C19  C20   119.66  3.000
 LLB  H18   C18  C19   118.40  3.000
 LLB  H18   C18  C16   120.16  3.000
 LLB  C19   C18  C16   121.43  3.000
 LLB  H292  C29  H291  106.17  3.000
 LLB  H292  C29  N61   108.32  3.000
 LLB  H291  C29  N61   112.47  3.000
 LLB  H292  C29  C28   108.36  3.000
 LLB  H291  C29  C28   107.05  3.000
 LLB  N61   C29  C28   114.11  3.000
 LLB  C62   N61  C66   110.99  3.000
 LLB  C62   N61  C29   110.85  3.000
 LLB  C66   N61  C29   112.90  3.000
 LLB  H662  C66  H661  106.48  3.000
 LLB  H662  C66  C65   109.38  3.000
 LLB  H661  C66  C65   108.93  3.000
 LLB  H662  C66  N61   111.14  3.000
 LLB  H661  C66  N61   109.53  3.000
 LLB  C65   C66  N61   111.24  3.000
 LLB  H652  C65  H651  106.83  3.000
 LLB  H652  C65  C64   110.51  3.000
 LLB  H651  C65  C64   109.30  3.000
 LLB  H652  C65  C66   109.25  3.000
 LLB  H651  C65  C66   109.16  3.000
 LLB  C64   C65  C66   111.66  3.000
 LLB  H64   C64  C63   107.85  3.000
 LLB  H64   C64  C65   107.85  3.000
 LLB  C63   C64  C65   108.68  3.000
 LLB  H64   C64  C7    108.51  3.000
 LLB  C63   C64  C7    111.97  3.000
 LLB  C65   C64  C7    111.83  3.000
 LLB  H632  C63  H631  106.93  3.000
 LLB  H632  C63  C62   109.18  3.000
 LLB  H631  C63  C62   109.25  3.000
 LLB  H632  C63  C64   110.49  3.000
 LLB  H631  C63  C64   109.35  3.000
 LLB  C62   C63  C64   111.52  3.000
 LLB  H622  C62  H621  106.49  3.000
 LLB  H622  C62  C63   109.78  3.000
 LLB  H621  C62  C63   109.16  3.000
 LLB  H622  C62  N61   108.46  3.000
 LLB  H621  C62  N61   111.34  3.000
 LLB  C63   C62  N61   111.48  3.000
 LLB  C16   C15  C12   119.55  3.000
 LLB  C16   C15  O17   121.23  3.000
 LLB  C12   C15  O17   119.20  3.000
 LLB  C28   O27  C20   119.29  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
 LLB  CONST_01  C11  S10  C3   C4     0.00   0.0  0
 LLB  CONST_02  C1   C2   C3   C4     0.00   0.0  0
 LLB  CONST_03  C14  C11  C12  C4   180.00   0.0  0
 LLB  CONST_04  S10  C11  C12  C4     0.00   0.0  0
 LLB  CONST_05  C1   C6   C5   C4     0.00   0.0  0
 LLB  CONST_06  S10  C3   C4   C5   180.00   0.0  0
 LLB  CONST_07  C2   C3   C4   C5     0.00   0.0  0
 LLB  CONST_08  C11  C12  C4   C5   180.00   0.0  0
 LLB  CONST_09  C2   C1   C6   C5     0.00   0.0  0
 LLB  CONST_10  C3   C2   C1   C6     0.00   0.0  0
 LLB  CONST_11  C3   C4   C5   C6     0.00   0.0  0
 LLB  CONST_12  C12  C4   C5   C6   180.00   0.0  0
 LLB  CONST_13  C16  C22  C21  C20    0.00   0.0  0
 LLB  CONST_14  C16  C18  C19  C20    0.00   0.0  0
 LLB  CONST_15  C18  C16  C22  C21    0.00   0.0  0
 LLB  CONST_16  C18  C19  C20  C21    0.00   0.0  0
 LLB  CONST_17  C19  C18  C16  C22    0.00   0.0  0
 LLB  CONST_18  C19  C20  C21  C22    0.00   0.0  0
 LLB  CONST_21  C3   S10  C11  C12    0.00   0.0  0
 LLB  CONST_22  S10  C3   C4   C12    0.00   0.0  0
 LLB  CONST_23  C2   C3   C4   C12  180.00   0.0  0
 LLB  CONST_24  C51  C50  C14  C11  180.00   0.0  0
 LLB  CONST_25  C53  C54  C14  C11  180.00   0.0  0
 LLB  CONST_26  C2   C3   S10  C11  180.00   0.0  0
 LLB  CONST_27  C3   C4   C12  C11    0.00   0.0  0
 LLB  CONST_28  C52  C51  C50  C14    0.00   0.0  0
 LLB  CONST_29  C3   S10  C11  C14  180.00   0.0  0
 LLB  CONST_30  C52  C53  C54  C14    0.00   0.0  0
 LLB  CONST_31  C51  C50  C14  C54    0.00   0.0  0
 LLB  CONST_33  C51  C52  C53  C54    0.00   0.0  0
 LLB  CONST_34  C50  C51  C52  C53    0.00   0.0  0
 LLB  CONST_35  C50  C14  C54  C53    0.00   0.0  0
 LLB  CONST_37  C1   C2   C3   S10  180.00   0.0  0
 LLB  CONST_38  C15  C12  C4   C5     0.00   0.0  0
 LLB  CONST_39  O13  C1   C6   C5   180.00   0.0  0
 LLB  CONST_40  C14  C11  C12  C15    0.00   0.0  0
 LLB  CONST_41  S10  C11  C12  C15  180.00   0.0  0
 LLB  CONST_42  C3   C4   C12  C15  180.00   0.0  0
 LLB  CONST_43  C21  C22  C16  C15  180.00   0.0  0
 LLB  CONST_44  C19  C18  C16  C15  180.00   0.0  0
 LLB  CONST_45  O27  C20  C21  C22  180.00   0.0  0
 LLB  CONST_46  O59  C52  C53  C54  180.00   0.0  0
 LLB  CONST_47  C50  C51  C52  O59  180.00   0.0  0
 LLB  CONST_48  O13  C1   C2   C3   180.00   0.0  0
 LLB  CONST_49  O27  C20  C19  C18  180.00   0.0  0
 LLB  CONST_50  H2   C2   C3   C4   180.00   0.0  0
 LLB  CONST_51  H6   C6   C5   C4   180.00   0.0  0
 LLB  CONST_52  H22  C22  C21  C20  180.00   0.0  0
 LLB  CONST_53  H18  C18  C19  C20  180.00   0.0  0
 LLB  CONST_54  H19  C19  C20  C21  180.00   0.0  0
 LLB  CONST_55  H5   C5   C4   C12    0.00   0.0  0
 LLB  CONST_56  H50  C50  C14  C11    0.00   0.0  0
 LLB  CONST_57  H54  C54  C14  C11    0.00   0.0  0
 LLB  CONST_58  H51  C51  C50  C14  180.00   0.0  0
 LLB  CONST_59  H53  C53  C54  C14  180.00   0.0  0
 LLB  CONST_60  H21  C21  C22  C16  180.00   0.0  0
 LLB  Var_01    C64  C65  C66  N61  -56.85  30.0  1
 LLB  Var_02    C64  C63  C62  N61   56.68  30.0  1
 LLB  Var_03    C63  C62  N61  C66  -58.92  30.0  1
 LLB  Var_04    C62  N61  C66  C65   58.89  30.0  1
 LLB  Var_05    C16  C15  C12  C4   133.34  30.0  2
 LLB  Var_06    C12  C15  C16  C22  163.04  30.0  2
 LLB  Var_07    C19  C20  O27  C28   -0.33  30.0  2
 LLB  Var_08    C66  N61  C29  C28   68.19  30.0  3
 LLB  Var_09    C29  C28  O27  C20  179.79  30.0  3
 LLB  Var_10    N61  C29  C28  O27   59.26  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
 LLB  chir_01  C64  C65  C63  C7  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
 LLB  plan-1  C11  0.020
 LLB  plan-1  C14  0.020
 LLB  plan-1  C54  0.020
 LLB  plan-1  C53  0.020
 LLB  plan-1  C52  0.020
 LLB  plan-1  O59  0.020
 LLB  plan-1  C51  0.020
 LLB  plan-1  C50  0.020
 LLB  plan-1  H54  0.020
 LLB  plan-1  H53  0.020
 LLB  plan-1  H51  0.020
 LLB  plan-1  H50  0.020
 LLB  plan-2  C20  0.020
 LLB  plan-2  C21  0.020
 LLB  plan-2  C22  0.020
 LLB  plan-2  C16  0.020
 LLB  plan-2  C19  0.020
 LLB  plan-2  C18  0.020
 LLB  plan-2  H21  0.020
 LLB  plan-2  H22  0.020
 LLB  plan-2  H19  0.020
 LLB  plan-2  H18  0.020
 LLB  plan-2  C15  0.020
 LLB  plan-2  O27  0.020
 LLB  plan-3  C4   0.020
 LLB  plan-3  C5   0.020
 LLB  plan-3  C6   0.020
 LLB  plan-3  C12  0.020
 LLB  plan-3  C11  0.020
 LLB  plan-3  C14  0.020
 LLB  plan-3  S10  0.020
 LLB  plan-3  C3   0.020
 LLB  plan-3  C2   0.020
 LLB  plan-3  C1   0.020
 LLB  plan-3  O13  0.020
 LLB  plan-3  H5   0.020
 LLB  plan-3  H6   0.020
 LLB  plan-3  H2   0.020
 LLB  plan-3  C15  0.020
 LLB  plan-4  O17  0.020
 LLB  plan-4  C12  0.020
 LLB  plan-4  C16  0.020
 LLB  plan-4  C15  0.020

