# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 15:41:12 2021
#   Inital geometry file: a 184 line input string
#   Ligand name: (3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-3-(propan-2-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H]1OC(=O)[C@H]2CCCN2C(=O)c3coc(CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@H]1C)n3
#
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
 O8J  O8J  (3R,4R,5E,10E,12E,14S,26aR)-14-hydroxy-4,12-dimethyl-3-(propan-2-yl)-8,9,14,15,24,25,26,26a-octahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosine-1,7,16,22(4H,17H)-tetrone  ligand  75  38  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_O8J
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
 O8J  C13   C  C     0   0.140  254.2564  260.9241  249.3512
 O8J  C15   C  C1    0  -0.256  253.2085  260.0742  248.7808
 O8J  C17   C  CH2   0  -0.343  251.5477  259.3469  247.0652
 O8J  C20   C  C1    0  -0.423  252.3008  257.1900  244.0830
 O8J  C21   C  C1    0  -0.141  252.8508  256.0494  243.6733
 O8J  C22   C  CH1   0  -0.303  253.0185  255.6173  242.2480
 O8J  C24   C  CH1   0   0.055  254.5246  255.4940  241.9425
 O8J  C02   C  CH1   0   0.007  255.5769  261.5052  251.4574
 O8J  C03   C  CH2   0  -0.590  256.8414  260.6503  251.6904
 O8J  C04   C  C     0   0.409  257.5439  260.3874  250.3839
 O8J  C05   C  CH2   0  -0.696  257.4545  258.9738  249.8524
 O8J  C06   C  CR5   0   0.513  257.9503  258.8441  248.4664
 O8J  C08   C  CR5   0  -0.019  258.1781  258.6758  246.3707
 O8J  C09   C  CR15  0  -0.001  259.4174  258.6645  246.9122
 O8J  C12   C  C1    0  -0.316  254.5677  260.7539  250.6452
 O8J  C14   C  CH3   0  -0.773  254.9005  261.9336  248.4503
 O8J  C16   C  C1    0  -0.221  252.7186  260.1534  247.5419
 O8J  C19   C  C     0   0.571  252.2443  257.5563  245.5206
 O8J  C23   C  CH3   0  -0.694  252.2635  256.4808  241.2466
 O8J  C25   C  CH1   0  -0.271  254.8727  255.0081  240.5360
 O8J  C27   C  CH3   0  -0.673  254.1944  253.6723  240.2432
 O8J  C29   C  C     0   0.620  255.7172  257.1146  243.2433
 O8J  C30   C  CH1   0  -0.197  256.1425  258.5730  243.2212
 O8J  C31   C  CH2   0  -0.485  254.9458  259.5189  242.9859
 O8J  C32   C  CH2   0  -0.465  255.1622  260.6463  243.9888
 O8J  C33   C  CH2   0  -0.281  255.8108  259.9428  245.1695
 O8J  C35   C  C     0   0.506  257.8420  258.4765  244.9455
 O8J  N07   N  N     0  -0.402  257.2552  258.7897  247.3887
 O8J  N18   N  NH1   0  -0.655  251.7254  258.7791  245.7477
 O8J  N34   N  NT    0  -0.478  256.6643  258.9588  244.5149
 O8J  O01   O  OH1   0  -0.668  254.9566  261.8115  252.6864
 O8J  O10   O  O     0  -0.392  259.2754  258.7813  248.2464
 O8J  O11   O  O     0  -0.382  258.1213  261.2591  249.7797
 O8J  O28   O  O2    0  -0.470  255.1249  256.7926  242.1022
 O8J  O36   O  O     0  -0.487  258.6185  257.8724  244.2154
 O8J  O37   O  O     0  -0.429  255.8895  256.3688  244.1688
 O8J  O38   O  O     0  -0.493  252.6278  256.8193  246.4190
 O8J  H151  H  H     0   0.238  252.7765  259.3406  249.4577
 O8J  H171  H  HCH2  0   0.267  250.6683  259.9932  247.0146
 O8J  H172  H  HCH2  0   0.254  251.3153  258.5543  247.7773
 O8J  H201  H  H     0   0.268  251.8855  257.8972  243.3727
 O8J  H211  H  H     0   0.261  253.2456  255.3696  244.4221
 O8J  H221  H  HCH1  0   0.269  252.6280  254.5948  242.1931
 O8J  H241  H  HCH1  0   0.252  254.9683  254.7982  242.6618
 O8J  H261  H  HCH3  0   0.235  256.9104  255.8113  240.5329
 O8J  H263  H  HCH3  0   0.219  256.7869  254.1376  241.0805
 O8J  H262  H  HCH3  0   0.235  256.6271  254.5249  239.3700
 O8J  H021  H  HCH1  0   0.236  255.8851  262.4233  250.9458
 O8J  H032  H  HCH2  0   0.263  256.5666  259.7168  252.1862
 O8J  H031  H  HCH2  0   0.287  257.5256  261.1966  252.3464
 O8J  H052  H  HCH2  0   0.315  256.4106  258.6542  249.8879
 O8J  H051  H  HCH2  0   0.325  257.9993  258.3174  250.5392
 O8J  H091  H  HCR5  0   0.311  260.4154  258.5885  246.5144
 O8J  H121  H  H     0   0.253  254.0529  259.9682  251.1945
 O8J  H142  H  HCH3  0   0.252  255.5811  262.6002  248.9731
 O8J  H141  H  HCH3  0   0.258  255.4746  261.4293  247.6716
 O8J  H143  H  HCH3  0   0.245  254.1538  262.5524  247.9504
 O8J  H161  H  H     0   0.244  253.1173  260.8703  246.8302
 O8J  H233  H  HCH3  0   0.245  251.2078  256.5373  241.5129
 O8J  H232  H  HCH3  0   0.233  252.6510  257.4993  241.2054
 O8J  H231  H  HCH3  0   0.249  252.3186  256.0657  240.2410
 O8J  H251  H  HCH1  0   0.238  254.5163  255.7450  239.8091
 O8J  H273  H  HCH3  0   0.235  253.1076  253.7501  240.2100
 O8J  H271  H  HCH3  0   0.241  254.5182  253.2890  239.2750
 O8J  H272  H  HCH3  0   0.225  254.4535  252.9245  240.9963
 O8J  H301  H  HCH1  0   0.302  256.8956  258.7026  242.4381
 O8J  H312  H  HCH2  0   0.268  254.9075  259.8628  241.9543
 O8J  H311  H  HCH2  0   0.254  254.0042  259.0099  243.1946
 O8J  H322  H  HCH2  0   0.246  255.8382  261.4008  243.5829
 O8J  H321  H  HCH2  0   0.253  254.2320  261.1421  244.2660
 O8J  H331  H  HCH2  0   0.261  256.3976  260.6182  245.7865
 O8J  H332  H  HCH2  0   0.251  255.0673  259.4613  245.8097
 O8J  H181  H  HNH1  0   0.402  251.4105  259.3248  244.9628
 O8J  H011  H  HOH1  0   0.455  255.5602  262.3525  253.2064
 O8J  C26   C  CH3   0  -0.657  256.3852  254.8698  240.3758

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
 O8J  C27  C25   single    1.526  0.020  1.526
 O8J  C25  C26   single    1.527  0.020  1.527
 O8J  C25  C24   single    1.528  0.020  1.528
 O8J  C23  C22   single    1.523  0.020  1.523
 O8J  C22  C24   single    1.542  0.020  1.542
 O8J  C22  C21   single    1.499  0.020  1.499
 O8J  C24  O28   single    1.440  0.020  1.440
 O8J  O28  C29   single    1.325  0.020  1.325
 O8J  C21  C20   double    1.331  0.020  1.331
 O8J  C29  C30   single    1.519  0.020  1.519
 O8J  C29  O37   double    1.201  0.020  1.201
 O8J  C30  C31   single    1.543  0.020  1.543
 O8J  C30  N34   single    1.447  0.020  1.447
 O8J  C20  C19   single    1.485  0.020  1.485
 O8J  C31  C32   single    1.524  0.020  1.524
 O8J  O36  C35   double    1.225  0.020  1.225
 O8J  C32  C33   single    1.520  0.020  1.520
 O8J  N34  C35   single    1.344  0.020  1.344
 O8J  N34  C33   single    1.458  0.020  1.458
 O8J  C35  C08   single    1.478  0.020  1.478
 O8J  C19  N18   single    1.348  0.020  1.348
 O8J  C19  O38   double    1.224  0.020  1.224
 O8J  N18  C17   single    1.446  0.020  1.446
 O8J  C08  C09   aromatic  1.353  0.020  1.353
 O8J  C08  N07   aromatic  1.379  0.020  1.379
 O8J  C09  O10   aromatic  1.347  0.020  1.347
 O8J  C17  C16   single    1.499  0.020  1.499
 O8J  C16  C15   double    1.335  0.020  1.335
 O8J  N07  C06   aromatic  1.284  0.020  1.284
 O8J  O10  C06   aromatic  1.345  0.020  1.345
 O8J  C14  C13   single    1.499  0.020  1.499
 O8J  C15  C13   single    1.465  0.020  1.465
 O8J  C06  C05   single    1.478  0.020  1.478
 O8J  C13  C12   double    1.342  0.020  1.342
 O8J  O11  C04   double    1.208  0.020  1.208
 O8J  C05  C04   single    1.513  0.020  1.513
 O8J  C04  C03   single    1.507  0.020  1.507
 O8J  C12  C02   single    1.498  0.020  1.498
 O8J  C02  C03   single    1.544  0.020  1.544
 O8J  C02  O01   single    1.410  0.020  1.410
 O8J  C15  H151  single    0.930  0.020  1.080
 O8J  C17  H171  single    0.970  0.020  1.090
 O8J  C17  H172  single    0.970  0.020  1.090
 O8J  C20  H201  single    0.930  0.020  1.080
 O8J  C21  H211  single    0.930  0.020  1.080
 O8J  C22  H221  single    0.970  0.020  1.090
 O8J  C24  H241  single    0.970  0.020  1.090
 O8J  C26  H261  single    0.970  0.020  1.090
 O8J  C26  H263  single    0.970  0.020  1.090
 O8J  C26  H262  single    0.970  0.020  1.090
 O8J  C02  H021  single    0.970  0.020  1.090
 O8J  C03  H032  single    0.970  0.020  1.090
 O8J  C03  H031  single    0.970  0.020  1.090
 O8J  C05  H052  single    0.970  0.020  1.090
 O8J  C05  H051  single    0.970  0.020  1.090
 O8J  C09  H091  single    0.930  0.020  1.080
 O8J  C12  H121  single    0.930  0.020  1.080
 O8J  C14  H142  single    0.970  0.020  1.090
 O8J  C14  H141  single    0.970  0.020  1.090
 O8J  C14  H143  single    0.970  0.020  1.090
 O8J  C16  H161  single    0.930  0.020  1.080
 O8J  C23  H233  single    0.970  0.020  1.090
 O8J  C23  H232  single    0.970  0.020  1.090
 O8J  C23  H231  single    0.970  0.020  1.090
 O8J  C25  H251  single    0.970  0.020  1.090
 O8J  C27  H273  single    0.970  0.020  1.090
 O8J  C27  H271  single    0.970  0.020  1.090
 O8J  C27  H272  single    0.970  0.020  1.090
 O8J  C30  H301  single    0.970  0.020  1.090
 O8J  C31  H312  single    0.970  0.020  1.090
 O8J  C31  H311  single    0.970  0.020  1.090
 O8J  C32  H322  single    0.970  0.020  1.090
 O8J  C32  H321  single    0.970  0.020  1.090
 O8J  C33  H331  single    0.970  0.020  1.090
 O8J  C33  H332  single    0.970  0.020  1.090
 O8J  N18  H181  single    0.860  0.020  1.020
 O8J  O01  H011  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
 O8J  C14   C13  C12   124.44  3.000
 O8J  C12   C13  C15   117.90  3.000
 O8J  C14   C13  C15   117.66  3.000
 O8J  H151  C15  C16   118.16  3.000
 O8J  H151  C15  C13   115.67  3.000
 O8J  C16   C15  C13   126.13  3.000
 O8J  H172  C17  H171  106.78  3.000
 O8J  H172  C17  N18   109.62  3.000
 O8J  H171  C17  N18   106.80  3.000
 O8J  H172  C17  C16   110.47  3.000
 O8J  H171  C17  C16   108.98  3.000
 O8J  N18   C17  C16   113.89  3.000
 O8J  H201  C20  C19   117.30  3.000
 O8J  H201  C20  C21   121.02  3.000
 O8J  C19   C20  C21   121.68  3.000
 O8J  H211  C21  C22   115.76  3.000
 O8J  H211  C21  C20   118.34  3.000
 O8J  C22   C21  C20   125.88  3.000
 O8J  H221  C22  C23   108.63  3.000
 O8J  H221  C22  C24   105.28  3.000
 O8J  C23   C22  C24   113.54  3.000
 O8J  H221  C22  C21   106.07  3.000
 O8J  C24   C22  C21   108.71  3.000
 O8J  C23   C22  C21   113.98  3.000
 O8J  H241  C24  O28   109.35  3.000
 O8J  H241  C24  C25   108.09  3.000
 O8J  O28   C24  C25   107.10  3.000
 O8J  H241  C24  C22   108.46  3.000
 O8J  O28   C24  C22   108.25  3.000
 O8J  C25   C24  C22   115.49  3.000
 O8J  H021  C02  O01   110.41  3.000
 O8J  H021  C02  C12   110.90  3.000
 O8J  O01   C02  C12   106.57  3.000
 O8J  H021  C02  C03   107.71  3.000
 O8J  O01   C02  C03   110.42  3.000
 O8J  C12   C02  C03   110.85  3.000
 O8J  H031  C03  H032  108.18  3.000
 O8J  H031  C03  C04   108.39  3.000
 O8J  H032  C03  C04   111.21  3.000
 O8J  H031  C03  C02   109.04  3.000
 O8J  H032  C03  C02   109.62  3.000
 O8J  C04   C03  C02   110.34  3.000
 O8J  O11   C04  C05   121.80  3.000
 O8J  C05   C04  C03   116.12  3.000
 O8J  O11   C04  C03   122.06  3.000
 O8J  H051  C05  H052  106.23  3.000
 O8J  H051  C05  C06   111.63  3.000
 O8J  H052  C05  C06   109.00  3.000
 O8J  H051  C05  C04   108.08  3.000
 O8J  H052  C05  C04   108.57  3.000
 O8J  C06   C05  C04   113.06  3.000
 O8J  O10   C06  N07   113.22  3.000
 O8J  O10   C06  C05   119.22  3.000
 O8J  N07   C06  C05   127.56  3.000
 O8J  N07   C08  C35   124.82  3.000
 O8J  N07   C08  C09   108.57  3.000
 O8J  C35   C08  C09   126.40  3.000
 O8J  H091  C09  O10   118.02  3.000
 O8J  H091  C09  C08   134.57  3.000
 O8J  O10   C09  C08   107.41  3.000
 O8J  H121  C12  C02   114.03  3.000
 O8J  H121  C12  C13   117.95  3.000
 O8J  C02   C12  C13   128.01  3.000
 O8J  H143  C14  H141  107.18  3.000
 O8J  H143  C14  H142  107.52  3.000
 O8J  H141  C14  H142  107.30  3.000
 O8J  H143  C14  C13   111.31  3.000
 O8J  H141  C14  C13   110.12  3.000
 O8J  H142  C14  C13   113.16  3.000
 O8J  H161  C16  C17   115.68  3.000
 O8J  H161  C16  C15   120.85  3.000
 O8J  C17   C16  C15   123.35  3.000
 O8J  O38   C19  N18   122.92  3.000
 O8J  O38   C19  C20   123.40  3.000
 O8J  N18   C19  C20   113.68  3.000
 O8J  H231  C23  H232  107.64  3.000
 O8J  H231  C23  H233  107.10  3.000
 O8J  H232  C23  H233  107.75  3.000
 O8J  H231  C23  C22   111.46  3.000
 O8J  H232  C23  C22   112.23  3.000
 O8J  H233  C23  C22   110.42  3.000
 O8J  H251  C25  C27   108.48  3.000
 O8J  H251  C25  C26   108.29  3.000
 O8J  C27   C25  C26   109.92  3.000
 O8J  H251  C25  C24   108.84  3.000
 O8J  C26   C25  C24   110.54  3.000
 O8J  C27   C25  C24   110.70  3.000
 O8J  H272  C27  H271  107.51  3.000
 O8J  H272  C27  H273  107.84  3.000
 O8J  H271  C27  H273  107.10  3.000
 O8J  H272  C27  C25   111.19  3.000
 O8J  H271  C27  C25   110.24  3.000
 O8J  H273  C27  C25   112.73  3.000
 O8J  O37   C29  O28   125.22  3.000
 O8J  O37   C29  C30   124.55  3.000
 O8J  O28   C29  C30   110.22  3.000
 O8J  H301  C30  N34   111.10  3.000
 O8J  H301  C30  C31   110.61  3.000
 O8J  N34   C30  C31   104.62  3.000
 O8J  H301  C30  C29   108.47  3.000
 O8J  N34   C30  C29   110.11  3.000
 O8J  C31   C30  C29   111.93  3.000
 O8J  H311  C31  H312  107.38  3.000
 O8J  H311  C31  C32   109.99  3.000
 O8J  H312  C31  C32   113.27  3.000
 O8J  H311  C31  C30   110.74  3.000
 O8J  H312  C31  C30   111.44  3.000
 O8J  C32   C31  C30   104.05  3.000
 O8J  H321  C32  H322  107.98  3.000
 O8J  H321  C32  C33   112.16  3.000
 O8J  H322  C32  C33   110.16  3.000
 O8J  H321  C32  C31   112.49  3.000
 O8J  H322  C32  C31   110.77  3.000
 O8J  C33   C32  C31   103.26  3.000
 O8J  H332  C33  H331  107.98  3.000
 O8J  H332  C33  N34   111.34  3.000
 O8J  H331  C33  N34   111.00  3.000
 O8J  H332  C33  C32   111.63  3.000
 O8J  H331  C33  C32   112.56  3.000
 O8J  N34   C33  C32   102.32  3.000
 O8J  O36   C35  N34   122.80  3.000
 O8J  N34   C35  C08   117.39  3.000
 O8J  O36   C35  C08   119.80  3.000
 O8J  C08   N07  C06   105.13  3.000
 O8J  H181  N18  C19   118.75  3.000
 O8J  H181  N18  C17   117.34  3.000
 O8J  C19   N18  C17   123.87  3.000
 O8J  C35   N34  C33   127.71  3.000
 O8J  C33   N34  C30   111.73  3.000
 O8J  C35   N34  C30   120.45  3.000
 O8J  H011  O01  C02   108.47  3.000
 O8J  C09   O10  C06   105.67  3.000
 O8J  C29   O28  C24   120.07  3.000
 O8J  H262  C26  H263  107.54  3.000
 O8J  H262  C26  H261  107.42  3.000
 O8J  H263  C26  H261  108.00  3.000
 O8J  H262  C26  C25   110.18  3.000
 O8J  H263  C26  C25   110.92  3.000
 O8J  H261  C26  C25   112.58  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
 O8J  CONST_01  C09   C08  N07  C06     0.00   0.0  0
 O8J  CONST_02  C08   C09  O10  C06     0.00   0.0  0
 O8J  CONST_03  O10   C06  N07  C08     0.00   0.0  0
 O8J  CONST_04  N07   C06  O10  C09     0.00   0.0  0
 O8J  CONST_05  O10   C09  C08  N07     0.00   0.0  0
 O8J  CONST_06  C20   C19  N18  C17   180.00   0.0  0
 O8J  CONST_07  C30   N34  C35  C08   180.00   0.0  0
 O8J  CONST_09  O38   C19  N18  C17     0.00   0.0  0
 O8J  CONST_10  O36   C35  N34  C30     0.00   0.0  0
 O8J  CONST_12  H091  C09  O10  C06   180.00   0.0  0
 O8J  CONST_13  H181  N18  C19  C20     0.00   0.0  0
 O8J  Var_01    C17   C16  C15  C13  -173.44   0.0  0
 O8J  Var_02    C02   C12  C13  C15  -178.96   0.0  0
 O8J  Var_03    C19   C20  C21  C22  -176.82   0.0  0
 O8J  Var_04    N18   C17  C16  C15  -136.61  30.0  1
 O8J  Var_05    N18   C19  C20  C21   176.28  30.0  1
 O8J  Var_06    C30   C29  O28  C24  -174.15  30.0  1
 O8J  Var_07    C05   C04  C03  C02  -108.20  30.0  1
 O8J  Var_08    C06   C05  C04  C03   169.67  30.0  1
 O8J  Var_09    N07   C06  C05  C04  -100.09  30.0  1
 O8J  Var_10    N34   C35  C08  C09  -157.77  30.0  1
 O8J  Var_11    C16   C15  C13  C12   175.99  30.0  1
 O8J  Var_12    C19   N18  C17  C16    91.15  30.0  1
 O8J  Var_13    C33   C32  C31  C30   -33.35  30.0  1
 O8J  Var_14    C32   C33  N34  C30   -27.64  30.0  3
 O8J  Var_15    N34   C33  C32  C31    36.90  30.0  1
 O8J  Var_16    H151  C15  C16  C17     4.11   0.0  0
 O8J  Var_17    H211  C21  C20  C19     1.30   0.0  0
 O8J  Var_18    H142  C14  C13  C15   173.26  30.0  3
 O8J  Var_19    H273  C27  C25  C24    65.46  30.0  3
 O8J  Var_20    H261  C26  C25  C24   -59.99  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
 O8J  chir_01  C22  C23  C24  C21  negativ
 O8J  chir_02  C24  O28  C22  C25  negativ
 O8J  chir_03  C02  C12  C03  O01  positiv
 O8J  chir_04  C30  C29  C31  N34  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
 O8J  plan-1  C05   0.020
 O8J  plan-1  C06   0.020
 O8J  plan-1  C08   0.020
 O8J  plan-1  C09   0.020
 O8J  plan-1  C35   0.020
 O8J  plan-1  N07   0.020
 O8J  plan-1  O10   0.020
 O8J  plan-1  H091  0.020
 O8J  plan-2  C13   0.020
 O8J  plan-2  C15   0.020
 O8J  plan-2  C17   0.020
 O8J  plan-2  C16   0.020
 O8J  plan-2  H151  0.020
 O8J  plan-2  H161  0.020
 O8J  plan-3  C13   0.020
 O8J  plan-3  C15   0.020
 O8J  plan-3  C02   0.020
 O8J  plan-3  C12   0.020
 O8J  plan-3  C14   0.020
 O8J  plan-3  H121  0.020
 O8J  plan-4  C17   0.020
 O8J  plan-4  C20   0.020
 O8J  plan-4  C19   0.020
 O8J  plan-4  N18   0.020
 O8J  plan-4  O38   0.020
 O8J  plan-4  H181  0.020
 O8J  plan-5  C08   0.020
 O8J  plan-5  C30   0.020
 O8J  plan-5  C33   0.020
 O8J  plan-5  C35   0.020
 O8J  plan-5  N34   0.020
 O8J  plan-5  O36   0.020
 O8J  plan-6  C03   0.020
 O8J  plan-6  C04   0.020
 O8J  plan-6  C05   0.020
 O8J  plan-6  O11   0.020
 O8J  plan-7  C20   0.020
 O8J  plan-7  C21   0.020
 O8J  plan-7  C22   0.020
 O8J  plan-7  C19   0.020
 O8J  plan-7  H201  0.020
 O8J  plan-7  H211  0.020
 O8J  plan-8  C29   0.020
 O8J  plan-8  C30   0.020
 O8J  plan-8  O28   0.020
 O8J  plan-8  O37   0.020

