# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Sep 19 20:42:20 2022
#   Inital geometry file: a 146 line input string
#   Ligand name: (2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]ethanoyl]pyrrolidine-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)[C@H]2CC[C@H](N2C(=O)CN[C@@H](CCc3ccccc3)C(O)=O)C(O)=O
#
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
 8JV  8JV  "(2~{S},5~{R})-5-(4-methylphenyl)-1-[2-[[(2~{S})-1-oxidanyl-1-oxidanylidene-4-phenyl-butan-2-yl]amino]ethanoyl]pyrrolidine-2-carboxylic acid"  ligand  59  31  .  2022-09-16  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8JV
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
 8JV  C12   C  CH2   0  -0.478  -12.9157   -7.4784  25.9686
 8JV  C13   C  CH2   0  -0.465  -14.1364   -6.6949  25.5099
 8JV  C14   C  CR15  0  -0.154  -14.4574   -7.2862  24.1276
 8JV  C15   C  CR6   0   0.106  -15.4776   -8.3995  24.1886
 8JV  C16   C  CR16  0  -0.282  -16.8285   -8.0609  24.2006
 8JV  C02   C  C     0   0.519  -14.1416   -5.7855  19.2132
 8JV  C03   C  CH1   0  -0.186  -12.9710   -6.7427  19.4122
 8JV  C05   C  CH2   0  -0.438  -13.8919   -7.9225  21.3366
 8JV  C08   C  CR15  0  -0.147  -12.1122   -7.6213  24.6719
 8JV  C09   C  C     0   0.545  -11.2321   -8.8535  24.7015
 8JV  C17   C  CR16  0  -0.284  -17.8080   -9.0347  24.3087
 8JV  C18   C  CR6   0   0.087  -17.4716  -10.3847  24.3977
 8JV  C19   C  CH3   0  -0.720  -18.5328  -11.4426  24.4790
 8JV  C20   C  CR16  0  -0.285  -16.1209  -10.7177  24.3785
 8JV  C21   C  CR16  0  -0.298  -15.1356   -9.7434  24.2741
 8JV  C23   C  CH2   0  -0.463  -12.2845   -7.0129  18.0684
 8JV  C24   C  CH2   0  -0.492  -11.7098   -5.7772  17.3913
 8JV  C25   C  CR6   0   0.122  -10.9507   -6.0400  16.1124
 8JV  C26   C  CR16  0  -0.294  -10.5274   -4.9497  15.3493
 8JV  C27   C  CR16  0  -0.240   -9.8166   -5.1271  14.1730
 8JV  C28   C  CR16  0  -0.272   -9.5115   -6.4087  13.7286
 8JV  C29   C  CR16  0  -0.235   -9.9279   -7.5007  14.4738
 8JV  C30   C  CR16  0  -0.321  -10.6417   -7.3174  15.6540
 8JV  N04   N  NH1   0  -0.580  -13.3859   -8.0013  19.9898
 8JV  N07   N  NR5   0  -0.494  -13.1385   -7.6948  23.6508
 8JV  O10   O  O     0  -0.428  -11.6005   -9.9749  24.4660
 8JV  O11   O  OH1   0  -0.587  -10.0064   -8.5497  25.1039
 8JV  O31   O  OH1   0  -0.584  -13.8302   -4.5258  19.4905
 8JV  H121  H  HCH2  0   0.257  -13.2076   -8.4587  26.3523
 8JV  H122  H  HCH2  0   0.274  -12.3459   -6.9704  26.7444
 8JV  H131  H  HCH2  0   0.256  -13.8853   -5.6379  25.4031
 8JV  H132  H  HCH2  0   0.269  -14.9787   -6.7724  26.1951
 8JV  H141  H  HCR5  0   0.280  -14.8542   -6.4939  23.4872
 8JV  H161  H  HCR6  0   0.245  -17.1215   -7.0190  24.1275
 8JV  H031  H  HCH1  0   0.269  -12.2447   -6.2742  20.0805
 8JV  H052  H  HCH2  0   0.246  -14.5820   -7.0834  21.5096
 8JV  H051  H  HCH2  0   0.293  -14.4845   -8.8194  21.5368
 8JV  H081  H  HCR5  0   0.284  -11.4830   -6.7383  24.5215
 8JV  H171  H  HCR6  0   0.244  -18.8512   -8.7402  24.3193
 8JV  H193  H  HCH3  0   0.246  -18.8552  -11.7512  23.4822
 8JV  H192  H  HCH3  0   0.242  -18.1718  -12.3338  24.9917
 8JV  H191  H  HCH3  0   0.242  -19.4167  -11.0838  25.0060
 8JV  H201  H  HCR6  0   0.242  -15.8268  -11.7589  24.4472
 8JV  H211  H  HCR6  0   0.258  -14.0958  -10.0441  24.2560
 8JV  H232  H  HCH2  0   0.239  -12.9921   -7.5135  17.4000
 8JV  H231  H  HCH2  0   0.252  -11.4882   -7.7297  18.2775
 8JV  H242  H  HCH2  0   0.250  -11.0442   -5.2630  18.0924
 8JV  H241  H  HCH2  0   0.250  -12.5032   -5.0608  17.1633
 8JV  H261  H  HCR6  0   0.244  -10.7616   -3.9454  15.6847
 8JV  H271  H  HCR6  0   0.250   -9.5009   -4.2642  13.6002
 8JV  H281  H  HCR6  0   0.250   -8.9576   -6.5518  12.8097
 8JV  H291  H  HCR6  0   0.250   -9.7000   -8.5050  14.1390
 8JV  H301  H  HCR6  0   0.249  -10.9548   -8.1910  16.2108
 8JV  H1    H  HNH1  0   0.360  -14.0743   -8.4429  19.3945
 8JV  H2    H  HOH1  0   0.481   -9.4729   -9.3556  25.1821
 8JV  H3    H  HOH1  0   0.476  -14.5866   -3.9463  19.3081
 8JV  C06   C  C     0   0.558  -12.7705   -7.8761  22.3625
 8JV  O01   O  O     0  -0.433  -15.2305   -6.1324  18.8291
 8JV  O22   O  O     0  -0.479  -11.5956   -8.0179  22.0636

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
 8JV  C28  C29   aromatic  1.386  0.020  1.386
 8JV  C28  C27   aromatic  1.390  0.020  1.390
 8JV  C29  C30   aromatic  1.391  0.020  1.391
 8JV  C27  C26   aromatic  1.386  0.020  1.386
 8JV  C30  C25   aromatic  1.392  0.020  1.392
 8JV  C26  C25   aromatic  1.397  0.020  1.397
 8JV  C25  C24   single    1.510  0.020  1.510
 8JV  C24  C23   single    1.522  0.020  1.522
 8JV  C23  C03   single    1.533  0.020  1.533
 8JV  O01  C02   double    1.206  0.020  1.206
 8JV  C03  C02   single    1.525  0.020  1.525
 8JV  C03  N04   single    1.446  0.020  1.446
 8JV  C02  O31   single    1.327  0.020  1.327
 8JV  N04  C05   single    1.441  0.020  1.441
 8JV  C05  C06   single    1.521  0.020  1.521
 8JV  O22  C06   double    1.221  0.020  1.221
 8JV  C06  N07   single    1.352  0.020  1.352
 8JV  N07  C14   single    1.461  0.020  1.461
 8JV  N07  C08   single    1.450  0.020  1.450
 8JV  C14  C15   single    1.511  0.020  1.511
 8JV  C14  C13   single    1.537  0.020  1.537
 8JV  C08  C09   single    1.515  0.020  1.515
 8JV  C08  C12   single    1.532  0.020  1.532
 8JV  O10  C09   double    1.204  0.020  1.204
 8JV  C15  C16   aromatic  1.393  0.020  1.393
 8JV  C15  C21   aromatic  1.389  0.020  1.389
 8JV  C09  O11   single    1.325  0.020  1.325
 8JV  C16  C17   aromatic  1.385  0.020  1.385
 8JV  C21  C20   aromatic  1.390  0.020  1.390
 8JV  C13  C12   single    1.521  0.020  1.521
 8JV  C17  C18   aromatic  1.394  0.020  1.394
 8JV  C20  C18   aromatic  1.391  0.020  1.391
 8JV  C18  C19   single    1.501  0.020  1.501
 8JV  C12  H121  single    0.970  0.020  1.090
 8JV  C12  H122  single    0.970  0.020  1.090
 8JV  C13  H131  single    0.970  0.020  1.090
 8JV  C13  H132  single    0.970  0.020  1.090
 8JV  C14  H141  single    0.970  0.020  1.090
 8JV  C16  H161  single    0.930  0.020  1.080
 8JV  C03  H031  single    0.970  0.020  1.090
 8JV  C05  H052  single    0.970  0.020  1.090
 8JV  C05  H051  single    0.970  0.020  1.090
 8JV  C08  H081  single    0.970  0.020  1.090
 8JV  C17  H171  single    0.930  0.020  1.080
 8JV  C19  H193  single    0.970  0.020  1.090
 8JV  C19  H192  single    0.970  0.020  1.090
 8JV  C19  H191  single    0.970  0.020  1.090
 8JV  C20  H201  single    0.930  0.020  1.080
 8JV  C21  H211  single    0.930  0.020  1.080
 8JV  C23  H232  single    0.970  0.020  1.090
 8JV  C23  H231  single    0.970  0.020  1.090
 8JV  C24  H242  single    0.970  0.020  1.090
 8JV  C24  H241  single    0.970  0.020  1.090
 8JV  C26  H261  single    0.930  0.020  1.080
 8JV  C27  H271  single    0.930  0.020  1.080
 8JV  C28  H281  single    0.930  0.020  1.080
 8JV  C29  H291  single    0.930  0.020  1.080
 8JV  C30  H301  single    0.930  0.020  1.080
 8JV  N04  H1    single    0.890  0.020  1.040
 8JV  O11  H2    single    0.850  0.020  0.980
 8JV  O31  H3    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
 8JV  H122  C12  H121  107.96  3.000
 8JV  H122  C12  C08   111.85  3.000
 8JV  H121  C12  C08   110.72  3.000
 8JV  H122  C12  C13   113.24  3.000
 8JV  H121  C12  C13   110.71  3.000
 8JV  C08   C12  C13   102.33  3.000
 8JV  H132  C13  H131  107.97  3.000
 8JV  H132  C13  C14   112.15  3.000
 8JV  H131  C13  C14   109.42  3.000
 8JV  H132  C13  C12   113.23  3.000
 8JV  H131  C13  C12   110.10  3.000
 8JV  C14   C13  C12   103.92  3.000
 8JV  H141  C14  N07   109.83  3.000
 8JV  H141  C14  C15   108.21  3.000
 8JV  N07   C14  C15   114.62  3.000
 8JV  H141  C14  C13   108.89  3.000
 8JV  C15   C14  C13   112.83  3.000
 8JV  N07   C14  C13   102.27  3.000
 8JV  C21   C15  C16   118.25  3.000
 8JV  C21   C15  C14   123.29  3.000
 8JV  C16   C15  C14   118.43  3.000
 8JV  H161  C16  C17   119.30  3.000
 8JV  H161  C16  C15   119.66  3.000
 8JV  C17   C16  C15   121.04  3.000
 8JV  O31   C02  O01   123.49  3.000
 8JV  O31   C02  C03   112.85  3.000
 8JV  O01   C02  C03   123.65  3.000
 8JV  H031  C03  N04   108.65  3.000
 8JV  H031  C03  C23   108.31  3.000
 8JV  N04   C03  C23   108.98  3.000
 8JV  H031  C03  C02   108.72  3.000
 8JV  N04   C03  C02   112.23  3.000
 8JV  C23   C03  C02   109.87  3.000
 8JV  H051  C05  H052  104.89  3.000
 8JV  H051  C05  N04   108.46  3.000
 8JV  H052  C05  N04   114.14  3.000
 8JV  H051  C05  C06   107.53  3.000
 8JV  H052  C05  C06   109.46  3.000
 8JV  N04   C05  C06   111.92  3.000
 8JV  H081  C08  N07   110.56  3.000
 8JV  H081  C08  C09   108.96  3.000
 8JV  N07   C08  C09   112.58  3.000
 8JV  H081  C08  C12   110.03  3.000
 8JV  C09   C08  C12   111.35  3.000
 8JV  N07   C08  C12   103.27  3.000
 8JV  O11   C09  O10   123.78  3.000
 8JV  O11   C09  C08   110.91  3.000
 8JV  O10   C09  C08   125.19  3.000
 8JV  H171  C17  C18   119.65  3.000
 8JV  H171  C17  C16   119.35  3.000
 8JV  C18   C17  C16   121.00  3.000
 8JV  C20   C18  C19   121.23  3.000
 8JV  C19   C18  C17   121.03  3.000
 8JV  C20   C18  C17   117.72  3.000
 8JV  H191  C19  H192  108.09  3.000
 8JV  H191  C19  H193  107.15  3.000
 8JV  H192  C19  H193  107.23  3.000
 8JV  H191  C19  C18   111.57  3.000
 8JV  H192  C19  C18   111.58  3.000
 8JV  H193  C19  C18   111.01  3.000
 8JV  H201  C20  C21   119.06  3.000
 8JV  H201  C20  C18   119.50  3.000
 8JV  C21   C20  C18   121.44  3.000
 8JV  H211  C21  C20   119.18  3.000
 8JV  H211  C21  C15   120.27  3.000
 8JV  C20   C21  C15   120.55  3.000
 8JV  H231  C23  H232  106.75  3.000
 8JV  H231  C23  C24   110.06  3.000
 8JV  H232  C23  C24   110.11  3.000
 8JV  H231  C23  C03   105.93  3.000
 8JV  H232  C23  C03   109.05  3.000
 8JV  C24   C23  C03   114.59  3.000
 8JV  H241  C24  H242  105.48  3.000
 8JV  H241  C24  C25   107.59  3.000
 8JV  H242  C24  C25   108.57  3.000
 8JV  H241  C24  C23   110.54  3.000
 8JV  H242  C24  C23   109.02  3.000
 8JV  C25   C24  C23   115.17  3.000
 8JV  C30   C25  C26   117.99  3.000
 8JV  C26   C25  C24   118.64  3.000
 8JV  C30   C25  C24   123.38  3.000
 8JV  H261  C26  C27   119.47  3.000
 8JV  H261  C26  C25   119.24  3.000
 8JV  C27   C26  C25   121.29  3.000
 8JV  H271  C27  C28   120.10  3.000
 8JV  H271  C27  C26   119.78  3.000
 8JV  C28   C27  C26   120.12  3.000
 8JV  H281  C28  C29   120.40  3.000
 8JV  H281  C28  C27   120.36  3.000
 8JV  C29   C28  C27   119.24  3.000
 8JV  H291  C29  C30   119.50  3.000
 8JV  H291  C29  C28   120.09  3.000
 8JV  C30   C29  C28   120.42  3.000
 8JV  H301  C30  C29   118.59  3.000
 8JV  H301  C30  C25   120.47  3.000
 8JV  C29   C30  C25   120.94  3.000
 8JV  H1    N04  C05   109.56  3.000
 8JV  H1    N04  C03   109.90  3.000
 8JV  C05   N04  C03   115.26  3.000
 8JV  C08   N07  C06   119.03  3.000
 8JV  C08   N07  C14   113.27  3.000
 8JV  C06   N07  C14   126.46  3.000
 8JV  H2    O11  C09   110.05  3.000
 8JV  H3    O31  C02   110.16  3.000
 8JV  O22   C06  N07   120.72  3.000
 8JV  N07   C06  C05   116.50  3.000
 8JV  O22   C06  C05   122.77  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
 8JV  CONST_01  C18   C17  C16  C15     0.00   0.0  0
 8JV  CONST_02  C18   C20  C21  C15     0.00   0.0  0
 8JV  CONST_03  C20   C21  C15  C16     0.00   0.0  0
 8JV  CONST_04  C20   C18  C17  C16     0.00   0.0  0
 8JV  CONST_05  C21   C15  C16  C17     0.00   0.0  0
 8JV  CONST_06  C21   C20  C18  C17     0.00   0.0  0
 8JV  CONST_07  C28   C29  C30  C25     0.00   0.0  0
 8JV  CONST_08  C28   C27  C26  C25     0.00   0.0  0
 8JV  CONST_09  C29   C28  C27  C26     0.00   0.0  0
 8JV  CONST_10  C29   C30  C25  C26     0.00   0.0  0
 8JV  CONST_11  C30   C29  C28  C27     0.00   0.0  0
 8JV  CONST_12  C30   C25  C26  C27     0.00   0.0  0
 8JV  CONST_13  C17   C16  C15  C14   180.00   0.0  0
 8JV  CONST_14  C20   C21  C15  C14   180.00   0.0  0
 8JV  CONST_15  C19   C18  C17  C16   180.00   0.0  0
 8JV  CONST_16  C21   C20  C18  C19   180.00   0.0  0
 8JV  CONST_17  C29   C30  C25  C24   180.00   0.0  0
 8JV  CONST_18  C27   C26  C25  C24   180.00   0.0  0
 8JV  CONST_19  H161  C16  C15  C14     0.00   0.0  0
 8JV  CONST_20  H211  C21  C15  C14     0.00   0.0  0
 8JV  CONST_21  H171  C17  C16  C15   180.00   0.0  0
 8JV  CONST_22  H201  C20  C21  C15   180.00   0.0  0
 8JV  CONST_23  H211  C21  C15  C16   180.00   0.0  0
 8JV  CONST_24  H201  C20  C18  C17   180.00   0.0  0
 8JV  CONST_25  H161  C16  C17  C18   180.00   0.0  0
 8JV  CONST_26  H211  C21  C20  C18   180.00   0.0  0
 8JV  CONST_27  H171  C17  C18  C20   180.00   0.0  0
 8JV  CONST_28  H161  C16  C15  C21   180.00   0.0  0
 8JV  CONST_29  H291  C29  C30  C25   180.00   0.0  0
 8JV  CONST_30  H271  C27  C26  C25   180.00   0.0  0
 8JV  CONST_31  H281  C28  C27  C26   180.00   0.0  0
 8JV  CONST_32  H301  C30  C25  C26   180.00   0.0  0
 8JV  CONST_33  H291  C29  C28  C27   180.00   0.0  0
 8JV  CONST_34  H301  C30  C29  C28   180.00   0.0  0
 8JV  CONST_35  H261  C26  C27  C28   180.00   0.0  0
 8JV  CONST_36  H271  C27  C28  C29   180.00   0.0  0
 8JV  CONST_37  H281  C28  C29  C30   180.00   0.0  0
 8JV  CONST_38  H261  C26  C25  C30   180.00   0.0  0
 8JV  CONST_39  C05   C06  N07  C14     0.00   0.0  0
 8JV  CONST_40  O22   C06  N07  C14   180.00   0.0  0
 8JV  CONST_41  C08   N07  C06  C05   180.00   0.0  0
 8JV  CONST_42  O22   C06  N07  C08     0.00   0.0  0
 8JV  CONST_43  H2    O11  C09  C08   180.00   0.0  0
 8JV  CONST_44  H3    O31  C02  C03   180.00   0.0  0
 8JV  CONST_45  H3    O31  C02  O01     0.00   0.0  0
 8JV  CONST_46  H2    O11  C09  O10     0.00   0.0  0
 8JV  Var_01    C08   C12  C13  C14    38.82  30.0  1
 8JV  Var_02    H121  C12  C13  C14   -79.20  30.0  1
 8JV  Var_03    H122  C12  C13  C14   159.39  30.0  1
 8JV  Var_04    H131  C13  C12  C08   -78.27  30.0  1
 8JV  Var_05    H132  C13  C12  C08   160.77  30.0  1
 8JV  Var_06    C30   C25  C24  C23    -7.76  30.0  2
 8JV  Var_07    C26   C25  C24  C23   172.61  30.0  2
 8JV  Var_08    H193  C19  C18  C17    87.08  30.0  2
 8JV  Var_09    H192  C19  C18  C17  -153.38  30.0  2
 8JV  Var_10    H191  C19  C18  C17   -32.36  30.0  2
 8JV  Var_11    H193  C19  C18  C20   -91.47  30.0  2
 8JV  Var_12    H192  C19  C18  C20    28.07  30.0  2
 8JV  Var_13    H191  C19  C18  C20   149.09  30.0  2
 8JV  Var_14    H242  C24  C25  C26   -64.85  30.0  2
 8JV  Var_15    H241  C24  C25  C26    48.85  30.0  2
 8JV  Var_16    H242  C24  C25  C30   114.78  30.0  2
 8JV  Var_17    H241  C24  C25  C30  -131.52  30.0  2
 8JV  Var_18    C25   C24  C23  C03   176.11  30.0  1
 8JV  Var_19    N07   C06  C05  N04   174.93  30.0  3
 8JV  Var_20    H232  C23  C24  C25   -60.54  30.0  3
 8JV  Var_21    H231  C23  C24  C25    56.87  30.0  3
 8JV  Var_22    H052  C05  C06  N07    47.36  30.0  1
 8JV  Var_23    H051  C05  C06  N07   -66.05  30.0  1
 8JV  Var_24    C06   C05  N04  C03   -81.23  30.0  3
 8JV  Var_25    O22   C06  C05  N04    -6.41  30.0  3
 8JV  Var_26    H242  C24  C23  C03    53.82  30.0  1
 8JV  Var_27    H241  C24  C23  C03   -61.70  30.0  1
 8JV  Var_28    H052  C05  N04  C03    43.80  30.0  3
 8JV  Var_29    H051  C05  N04  C03   160.31  30.0  3
 8JV  Var_30    H1    N04  C05  C06   154.23  30.0  2
 8JV  Var_31    H052  C05  C06  O22  -133.98  30.0  1
 8JV  Var_32    H051  C05  C06  O22   112.60  30.0  1

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
 8JV  chir_01  C14  N07  C15  C13  negativ
 8JV  chir_02  C03  N04  C02  C23  positiv
 8JV  chir_03  C08  N07  C09  C12  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
 8JV  plan-1  C14   0.020
 8JV  plan-1  C15   0.020
 8JV  plan-1  C16   0.020
 8JV  plan-1  C17   0.020
 8JV  plan-1  C18   0.020
 8JV  plan-1  C19   0.020
 8JV  plan-1  C20   0.020
 8JV  plan-1  C21   0.020
 8JV  plan-1  H161  0.020
 8JV  plan-1  H171  0.020
 8JV  plan-1  H201  0.020
 8JV  plan-1  H211  0.020
 8JV  plan-2  C24   0.020
 8JV  plan-2  C25   0.020
 8JV  plan-2  C26   0.020
 8JV  plan-2  C27   0.020
 8JV  plan-2  C28   0.020
 8JV  plan-2  C29   0.020
 8JV  plan-2  C30   0.020
 8JV  plan-2  H261  0.020
 8JV  plan-2  H271  0.020
 8JV  plan-2  H281  0.020
 8JV  plan-2  H291  0.020
 8JV  plan-2  H301  0.020
 8JV  plan-3  C14   0.020
 8JV  plan-3  C05   0.020
 8JV  plan-3  C08   0.020
 8JV  plan-3  N07   0.020
 8JV  plan-3  C06   0.020
 8JV  plan-3  O22   0.020
 8JV  plan-4  C02   0.020
 8JV  plan-4  C03   0.020
 8JV  plan-4  O31   0.020
 8JV  plan-4  H3    0.020
 8JV  plan-4  O01   0.020
 8JV  plan-5  C08   0.020
 8JV  plan-5  C09   0.020
 8JV  plan-5  O10   0.020
 8JV  plan-5  O11   0.020
 8JV  plan-5  H2    0.020

