# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 18:48:22 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: N-[(3R,4R)-4-{[(4-{[5-(dimethylamino)-2-hydroxyphenyl]carbonyl}phenyl)carbonyl]amino}azepan-3-yl]pyridine-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)c1ccc(O)c(c1)C(=O)c2ccc(cc2)C(=O)N[C@@H]3CCCNC[C@H]3NC(=O)c4ccncc4
#
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
 R69  R69  N-[(3R,4R)-4-{[(4-{[5-(dimethylamino)-2-hydroxyphenyl]carbonyl}phenyl)carbonyl]amino}azepan-3-yl]pyridine-4-carboxamide  ligand  68  37  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_R69
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
 R69  O22   O  O     0  -0.474   2.6151   1.6048   1.4369
 R69  C21   C  C     0   0.528   2.9617   1.6387   0.2650
 R69  C14   C  CR6   0   0.066   2.2066   2.4763  -0.7228
 R69  C13   C  CR16  0  -0.342   1.5870   3.6379  -0.2785
 R69  C12   C  CR16  0  -0.056   0.8664   4.3969  -1.1860
 R69  N11   N  N     0  -0.398   0.7120   4.0620  -2.4624
 R69  C16   C  CR16  0  -0.053   1.2870   2.9412  -2.8769
 R69  C15   C  CR16  0  -0.364   2.0458   2.1190  -2.0558
 R69  N23   N  NH1   0  -0.645   4.0125   0.9643  -0.2255
 R69  C31   C  CH1   0  -0.083   4.7861   0.0222   0.5482
 R69  C32   C  CH2   0  -0.276   6.2548   0.1685   0.1368
 R69  N33   N  NH1   0  -0.608   7.0570  -0.9861   0.4651
 R69  C34   C  CH2   0  -0.312   6.9917  -1.4428   1.8449
 R69  C35   C  CH2   0  -0.410   5.9868  -2.5782   1.9894
 R69  C36   C  CH2   0  -0.466   4.5308  -2.2084   1.7332
 R69  C37   C  CH1   0  -0.056   4.2532  -1.4366   0.4392
 R69  N41   N  NH1   0  -0.645   2.8251  -1.4469   0.2063
 R69  C42   C  C     0   0.525   2.2723  -1.4256  -1.0153
 R69  O43   O  O     0  -0.486   2.9221  -1.4897  -2.0515
 R69  C51   C  CR6   0  -0.019   0.7790  -1.3281  -1.0562
 R69  C52   C  CR16  0  -0.264   0.1077  -1.9186  -2.1251
 R69  C53   C  CR16  0  -0.257  -1.2683  -1.8317  -2.2199
 R69  C56   C  CR16  0  -0.283   0.0515  -0.6243  -0.1007
 R69  C55   C  CR16  0  -0.246  -1.3275  -0.5381  -0.1961
 R69  C54   C  CR6   0  -0.012  -2.0011  -1.1474  -1.2501
 R69  C61   C  C     0   0.366  -3.4748  -1.0174  -1.4048
 R69  O62   O  O     0  -0.382  -3.9952  -1.1615  -2.4922
 R69  C71   C  CR6   0  -0.125  -4.2952  -0.6370  -0.2210
 R69  C72   C  CR6   0   0.314  -4.2369  -1.3499   0.9755
 R69  O92   O  OH1   0  -0.627  -3.4230  -2.4260   1.0492
 R69  C73   C  CR16  0  -0.357  -5.0573  -0.9466   2.0218
 R69  C74   C  CR16  0  -0.338  -5.9091   0.1358   1.8888
 R69  C76   C  CR16  0  -0.381  -5.1794   0.4301  -0.3628
 R69  C75   C  CR6   0   0.382  -5.9883   0.8688   0.6925
 R69  N95   N  NT    0  -0.506  -6.8120   1.9694   0.5682
 R69  C98   C  CH3   0  -0.539  -7.8142   2.2006   1.5815
 R69  C99   C  CH3   0  -0.540  -7.0723   2.4906  -0.7528
 R69  H13   H  HCR6  0   0.276   1.6675   3.9564   0.7514
 R69  H12   H  HCR6  0   0.271   0.3900   5.3158  -0.8640
 R69  H16   H  HCR6  0   0.273   1.1397   2.6735  -3.9169
 R69  H15   H  HCR6  0   0.272   2.4632   1.2094  -2.4672
 R69  H23   H  HNH1  0   0.405   4.2496   1.0749  -1.1990
 R69  H31   H  HCH1  0   0.256   4.6781   0.3229   1.5923
 R69  H321  H  HCH2  0   0.219   6.6250   1.1014   0.5872
 R69  H322  H  HCH2  0   0.229   6.3077   0.3022  -0.9488
 R69  H33   H  HNH1  0   0.362   8.0133  -0.7967   0.2039
 R69  H341  H  HCH2  0   0.205   6.7696  -0.6308   2.5533
 R69  H342  H  HCH2  0   0.242   7.9762  -1.8213   2.1247
 R69  H351  H  HCH2  0   0.228   6.0568  -2.9980   2.9964
 R69  H352  H  HCH2  0   0.218   6.2847  -3.3724   1.2995
 R69  H361  H  HCH2  0   0.229   4.1488  -1.6174   2.5737
 R69  H362  H  HCH2  0   0.250   3.9427  -3.1290   1.7151
 R69  H37   H  HCH1  0   0.254   4.7311  -1.9370  -0.4045
 R69  H41   H  HNH1  0   0.406   2.2229  -1.4419   1.0146
 R69  H52   H  HCR6  0   0.265   0.6647  -2.4524  -2.8832
 R69  H53   H  HCR6  0   0.267  -1.7770  -2.3031  -3.0500
 R69  H56   H  HCR6  0   0.262   0.5462  -0.1097   0.7129
 R69  H55   H  HCR6  0   0.267  -1.8705   0.0319   0.5462
 R69  H92   H  HOH1  0   0.475  -3.4378  -2.7940   1.9395
 R69  H73   H  HCR6  0   0.272  -5.0463  -1.4917   2.9590
 R69  H74   H  HCR6  0   0.274  -6.5230   0.3979   2.7390
 R69  H76   H  HCR6  0   0.272  -5.1996   0.9367  -1.3176
 R69  H981  H  HCH3  0   0.252  -8.3530   3.1158   1.3488
 R69  H982  H  HCH3  0   0.221  -8.5473   1.3886   1.6632
 R69  H983  H  HCH3  0   0.239  -7.3611   2.3421   2.5640
 R69  H991  H  HCH3  0   0.253  -7.7179   3.3617  -0.6733
 R69  H992  H  HCH3  0   0.239  -6.1532   2.8222  -1.2385
 R69  H993  H  HCH3  0   0.221  -7.5617   1.7668  -1.4160

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
 R69  O22  C21   double    1.223  0.020  1.223
 R69  C21  C14   single    1.499  0.020  1.499
 R69  C21  N23   single    1.342  0.020  1.342
 R69  C14  C13   aromatic  1.389  0.020  1.389
 R69  C14  C15   aromatic  1.389  0.020  1.389
 R69  C13  C12   aromatic  1.385  0.020  1.385
 R69  C13  H13   single    0.930  0.020  1.080
 R69  C12  N11   aromatic  1.329  0.020  1.329
 R69  C12  H12   single    0.930  0.020  1.080
 R69  N11  C16   aromatic  1.326  0.020  1.326
 R69  C16  C15   aromatic  1.388  0.020  1.388
 R69  C16  H16   single    0.930  0.020  1.080
 R69  C15  H15   single    0.930  0.020  1.080
 R69  N23  C31   single    1.444  0.020  1.444
 R69  N23  H23   single    0.860  0.020  1.020
 R69  C31  C32   single    1.532  0.020  1.532
 R69  C31  C37   single    1.557  0.020  1.557
 R69  C31  H31   single    0.970  0.020  1.090
 R69  C32  N33   single    1.444  0.020  1.444
 R69  C32  H321  single    0.970  0.020  1.090
 R69  C32  H322  single    0.970  0.020  1.090
 R69  N33  C34   single    1.455  0.020  1.455
 R69  N33  H33   single    0.890  0.020  1.040
 R69  C34  C35   single    1.523  0.020  1.523
 R69  C34  H341  single    0.970  0.020  1.090
 R69  C34  H342  single    0.970  0.020  1.090
 R69  C35  C36   single    1.524  0.020  1.524
 R69  C35  H351  single    0.970  0.020  1.090
 R69  C35  H352  single    0.970  0.020  1.090
 R69  C36  C37   single    1.532  0.020  1.532
 R69  C36  H361  single    0.970  0.020  1.090
 R69  C36  H362  single    0.970  0.020  1.090
 R69  C37  N41   single    1.447  0.020  1.447
 R69  C37  H37   single    0.970  0.020  1.090
 R69  N41  C42   single    1.341  0.020  1.341
 R69  N41  H41   single    0.860  0.020  1.020
 R69  C42  O43   double    1.225  0.020  1.225
 R69  C42  C51   single    1.497  0.020  1.497
 R69  C51  C52   aromatic  1.394  0.020  1.394
 R69  C51  C56   aromatic  1.392  0.020  1.392
 R69  C52  C53   aromatic  1.382  0.020  1.382
 R69  C52  H52   single    0.930  0.020  1.080
 R69  C53  C54   aromatic  1.395  0.020  1.395
 R69  C53  H53   single    0.930  0.020  1.080
 R69  C56  C55   aromatic  1.385  0.020  1.385
 R69  C56  H56   single    0.930  0.020  1.080
 R69  C55  C54   aromatic  1.391  0.020  1.391
 R69  C55  H55   single    0.930  0.020  1.080
 R69  C54  C61   single    1.488  0.020  1.488
 R69  C61  O62   double    1.214  0.020  1.214
 R69  C61  C71   single    1.490  0.020  1.490
 R69  C71  C72   aromatic  1.394  0.020  1.394
 R69  C71  C76   aromatic  1.393  0.020  1.393
 R69  C72  O92   single    1.351  0.020  1.351
 R69  C72  C73   aromatic  1.389  0.020  1.389
 R69  O92  H92   single    0.850  0.020  0.980
 R69  C73  C74   aromatic  1.384  0.020  1.384
 R69  C73  H73   single    0.930  0.020  1.080
 R69  C74  C75   aromatic  1.405  0.020  1.405
 R69  C74  H74   single    0.930  0.020  1.080
 R69  C76  C75   aromatic  1.400  0.020  1.400
 R69  C76  H76   single    0.930  0.020  1.080
 R69  C75  N95   single    1.380  0.020  1.380
 R69  N95  C98   single    1.444  0.020  1.444
 R69  N95  C99   single    1.444  0.020  1.444
 R69  C98  H981  single    0.970  0.020  1.090
 R69  C98  H982  single    0.970  0.020  1.090
 R69  C98  H983  single    0.970  0.020  1.090
 R69  C99  H991  single    0.970  0.020  1.090
 R69  C99  H992  single    0.970  0.020  1.090
 R69  C99  H993  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
 R69  N23   C21  C14   115.75  3.000
 R69  N23   C21  O22   123.96  3.000
 R69  C14   C21  O22   120.29  3.000
 R69  C15   C14  C13   118.04  3.000
 R69  C15   C14  C21   123.15  3.000
 R69  C13   C14  C21   118.75  3.000
 R69  H13   C13  C12   120.10  3.000
 R69  H13   C13  C14   121.18  3.000
 R69  C12   C13  C14   118.72  3.000
 R69  H12   C12  N11   116.62  3.000
 R69  H12   C12  C13   119.90  3.000
 R69  N11   C12  C13   123.48  3.000
 R69  C16   N11  C12   117.58  3.000
 R69  H16   C16  C15   119.72  3.000
 R69  H16   C16  N11   116.72  3.000
 R69  C15   C16  N11   123.56  3.000
 R69  H15   C15  C16   118.95  3.000
 R69  H15   C15  C14   122.43  3.000
 R69  C16   C15  C14   118.59  3.000
 R69  H23   N23  C31   117.58  3.000
 R69  H23   N23  C21   118.83  3.000
 R69  C31   N23  C21   123.49  3.000
 R69  H31   C31  C37   106.92  3.000
 R69  H31   C31  C32   108.98  3.000
 R69  C37   C31  C32   113.50  3.000
 R69  H31   C31  N23   106.25  3.000
 R69  C37   C31  N23   112.98  3.000
 R69  C32   C31  N23   107.90  3.000
 R69  H322  C32  H321  106.62  3.000
 R69  H322  C32  N33   107.23  3.000
 R69  H321  C32  N33   113.46  3.000
 R69  H322  C32  C31   108.91  3.000
 R69  H321  C32  C31   107.07  3.000
 R69  N33   C32  C31   113.28  3.000
 R69  H33   N33  C34   110.30  3.000
 R69  H33   N33  C32   108.51  3.000
 R69  C34   N33  C32   116.22  3.000
 R69  H342  C34  H341  105.84  3.000
 R69  H342  C34  C35   108.20  3.000
 R69  H341  C34  C35   110.85  3.000
 R69  H342  C34  N33   108.16  3.000
 R69  H341  C34  N33   112.83  3.000
 R69  C35   C34  N33   110.71  3.000
 R69  H352  C35  H351  106.55  3.000
 R69  H352  C35  C36   109.30  3.000
 R69  H351  C35  C36   108.01  3.000
 R69  H352  C35  C34   107.57  3.000
 R69  H351  C35  C34   109.36  3.000
 R69  C36   C35  C34   115.69  3.000
 R69  H362  C36  H361  106.23  3.000
 R69  H362  C36  C37   108.24  3.000
 R69  H361  C36  C37   108.23  3.000
 R69  H362  C36  C35   108.21  3.000
 R69  H361  C36  C35   109.56  3.000
 R69  C37   C36  C35   115.94  3.000
 R69  H37   C37  N41   107.73  3.000
 R69  H37   C37  C36   110.04  3.000
 R69  N41   C37  C36   108.13  3.000
 R69  H37   C37  C31   109.50  3.000
 R69  N41   C37  C31   110.84  3.000
 R69  C36   C37  C31   110.54  3.000
 R69  H41   N41  C42   118.96  3.000
 R69  H41   N41  C37   117.42  3.000
 R69  C42   N41  C37   123.60  3.000
 R69  C51   C42  O43   120.63  3.000
 R69  C51   C42  N41   115.92  3.000
 R69  O43   C42  N41   123.45  3.000
 R69  C56   C51  C52   119.28  3.000
 R69  C56   C51  C42   122.38  3.000
 R69  C52   C51  C42   118.29  3.000
 R69  H52   C52  C53   119.72  3.000
 R69  H52   C52  C51   119.91  3.000
 R69  C53   C52  C51   120.37  3.000
 R69  H53   C53  C54   120.02  3.000
 R69  H53   C53  C52   119.56  3.000
 R69  C54   C53  C52   120.41  3.000
 R69  H56   C56  C55   118.50  3.000
 R69  H56   C56  C51   121.17  3.000
 R69  C55   C56  C51   120.30  3.000
 R69  H55   C55  C54   120.50  3.000
 R69  H55   C55  C56   119.02  3.000
 R69  C54   C55  C56   120.46  3.000
 R69  C61   C54  C55   121.34  3.000
 R69  C61   C54  C53   119.40  3.000
 R69  C55   C54  C53   119.16  3.000
 R69  C71   C61  O62   120.40  3.000
 R69  C71   C61  C54   119.03  3.000
 R69  O62   C61  C54   120.49  3.000
 R69  C76   C71  C72   120.37  3.000
 R69  C76   C71  C61   117.66  3.000
 R69  C72   C71  C61   121.91  3.000
 R69  C73   C72  O92   123.07  3.000
 R69  C73   C72  C71   118.25  3.000
 R69  O92   C72  C71   118.64  3.000
 R69  H92   O92  C72   110.21  3.000
 R69  H73   C73  C74   118.85  3.000
 R69  H73   C73  C72   119.93  3.000
 R69  C74   C73  C72   121.21  3.000
 R69  H74   C74  C75   120.74  3.000
 R69  H74   C74  C73   117.63  3.000
 R69  C75   C74  C73   121.63  3.000
 R69  H76   C76  C75   120.53  3.000
 R69  H76   C76  C71   117.44  3.000
 R69  C75   C76  C71   122.00  3.000
 R69  N95   C75  C76   121.78  3.000
 R69  N95   C75  C74   121.75  3.000
 R69  C76   C75  C74   116.46  3.000
 R69  C99   N95  C98   117.33  3.000
 R69  C99   N95  C75   118.54  3.000
 R69  C98   N95  C75   118.60  3.000
 R69  H983  C98  H982  107.85  3.000
 R69  H983  C98  H981  106.83  3.000
 R69  H982  C98  H981  107.93  3.000
 R69  H983  C98  N95   111.37  3.000
 R69  H982  C98  N95   113.43  3.000
 R69  H981  C98  N95   109.18  3.000
 R69  H993  C99  H992  107.89  3.000
 R69  H993  C99  H991  107.94  3.000
 R69  H992  C99  H991  106.81  3.000
 R69  H993  C99  N95   113.29  3.000
 R69  H992  C99  N95   111.41  3.000
 R69  H991  C99  N95   109.24  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
 R69  CONST_01  N11   C12  C13  C14     0.00   0.0  0
 R69  CONST_02  N11   C16  C15  C14     0.00   0.0  0
 R69  CONST_03  C16   C15  C14  C13     0.00   0.0  0
 R69  CONST_04  C16   N11  C12  C13     0.00   0.0  0
 R69  CONST_05  C15   C14  C13  C12     0.00   0.0  0
 R69  CONST_06  C15   C16  N11  C12     0.00   0.0  0
 R69  CONST_07  C54   C53  C52  C51     0.00   0.0  0
 R69  CONST_08  C54   C55  C56  C51     0.00   0.0  0
 R69  CONST_09  C55   C56  C51  C52     0.00   0.0  0
 R69  CONST_10  C55   C54  C53  C52     0.00   0.0  0
 R69  CONST_11  C56   C51  C52  C53     0.00   0.0  0
 R69  CONST_12  C56   C55  C54  C53     0.00   0.0  0
 R69  CONST_13  C74   C73  C72  C71     0.00   0.0  0
 R69  CONST_14  C74   C75  C76  C71     0.00   0.0  0
 R69  CONST_15  C75   C76  C71  C72     0.00   0.0  0
 R69  CONST_16  C75   C74  C73  C72     0.00   0.0  0
 R69  CONST_17  C76   C71  C72  C73     0.00   0.0  0
 R69  CONST_18  C76   C75  C74  C73     0.00   0.0  0
 R69  CONST_19  C12   C13  C14  C21   180.00   0.0  0
 R69  CONST_20  C16   C15  C14  C21   180.00   0.0  0
 R69  CONST_21  C53   C52  C51  C42   180.00   0.0  0
 R69  CONST_22  C55   C56  C51  C42   180.00   0.0  0
 R69  CONST_23  C61   C54  C53  C52   180.00   0.0  0
 R69  CONST_24  C61   C54  C55  C56   180.00   0.0  0
 R69  CONST_25  C73   C72  C71  C61   180.00   0.0  0
 R69  CONST_26  C75   C76  C71  C61   180.00   0.0  0
 R69  CONST_27  N95   C75  C76  C71   180.00   0.0  0
 R69  CONST_28  C76   C71  C72  O92   180.00   0.0  0
 R69  CONST_29  C74   C73  C72  O92   180.00   0.0  0
 R69  CONST_30  N95   C75  C74  C73   180.00   0.0  0
 R69  CONST_31  H12   C12  C13  C14   180.00   0.0  0
 R69  CONST_32  H16   C16  C15  C14   180.00   0.0  0
 R69  CONST_33  H15   C15  C14  C13   180.00   0.0  0
 R69  CONST_34  H13   C13  C12  N11   180.00   0.0  0
 R69  CONST_35  H53   C53  C52  C51   180.00   0.0  0
 R69  CONST_36  H55   C55  C56  C51   180.00   0.0  0
 R69  CONST_37  H56   C56  C51  C52   180.00   0.0  0
 R69  CONST_38  H52   C52  C51  C56   180.00   0.0  0
 R69  CONST_39  H73   C73  C72  C71   180.00   0.0  0
 R69  CONST_40  H76   C76  C71  C72   180.00   0.0  0
 R69  CONST_41  H74   C74  C73  C72   180.00   0.0  0
 R69  CONST_42  C31   N23  C21  C14   180.00   0.0  0
 R69  CONST_43  C51   C42  N41  C37   180.00   0.0  0
 R69  CONST_44  C98   N95  C75  C74     0.00   0.0  0
 R69  CONST_45  C99   N95  C75  C74   180.00   0.0  0
 R69  CONST_46  C98   N95  C75  C76   180.00   0.0  0
 R69  CONST_47  C99   N95  C75  C76     0.00   0.0  0
 R69  CONST_48  C31   N23  C21  O22     0.00   0.0  0
 R69  CONST_49  O43   C42  N41  C37     0.00   0.0  0
 R69  CONST_50  H23   N23  C21  C14     0.00   0.0  0
 R69  CONST_51  H41   N41  C42  C51     0.00   0.0  0
 R69  Var_01    C71   C61  C54  C53   163.09  30.0  2
 R69  Var_02    C72   C71  C61  C54   -54.43  30.0  2
 R69  Var_03    C13   C14  C21  O22    30.50  30.0  2
 R69  Var_04    C52   C51  C42  N41  -149.65  30.0  2
 R69  Var_05    H981  C98  N95  C75   178.44  30.0  3
 R69  Var_06    H991  C99  N95  C75  -178.91  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
 R69  chir_01  C31  N23  C32  C37  positiv
 R69  chir_02  C37  N41  C36  C31  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
 R69  plan-1  C21  0.020
 R69  plan-1  C14  0.020
 R69  plan-1  C13  0.020
 R69  plan-1  C12  0.020
 R69  plan-1  N11  0.020
 R69  plan-1  C16  0.020
 R69  plan-1  C15  0.020
 R69  plan-1  H13  0.020
 R69  plan-1  H12  0.020
 R69  plan-1  H16  0.020
 R69  plan-1  H15  0.020
 R69  plan-2  C42  0.020
 R69  plan-2  C51  0.020
 R69  plan-2  C52  0.020
 R69  plan-2  C53  0.020
 R69  plan-2  C56  0.020
 R69  plan-2  C55  0.020
 R69  plan-2  C54  0.020
 R69  plan-2  C61  0.020
 R69  plan-2  H52  0.020
 R69  plan-2  H53  0.020
 R69  plan-2  H56  0.020
 R69  plan-2  H55  0.020
 R69  plan-3  C61  0.020
 R69  plan-3  C71  0.020
 R69  plan-3  C72  0.020
 R69  plan-3  O92  0.020
 R69  plan-3  C73  0.020
 R69  plan-3  C74  0.020
 R69  plan-3  C76  0.020
 R69  plan-3  C75  0.020
 R69  plan-3  N95  0.020
 R69  plan-3  H73  0.020
 R69  plan-3  H74  0.020
 R69  plan-3  H76  0.020
 R69  plan-4  O22  0.020
 R69  plan-4  C21  0.020
 R69  plan-4  C14  0.020
 R69  plan-4  N23  0.020
 R69  plan-4  C31  0.020
 R69  plan-4  H23  0.020
 R69  plan-5  C37  0.020
 R69  plan-5  N41  0.020
 R69  plan-5  C42  0.020
 R69  plan-5  O43  0.020
 R69  plan-5  C51  0.020
 R69  plan-5  H41  0.020
 R69  plan-6  C75  0.020
 R69  plan-6  N95  0.020
 R69  plan-6  C98  0.020
 R69  plan-6  C99  0.020
 R69  plan-7  C54  0.020
 R69  plan-7  C61  0.020
 R69  plan-7  O62  0.020
 R69  plan-7  C71  0.020

