# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 31 15:51:34 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: 2-(2,3-dimethylphenoxy)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(Oc2nccc(n2)c3n(cnc3c4ccc(F)cc4)C5CCNCC5)c1C
#
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
 2RJ  2RJ  2-(2,3-dimethylphenoxy)-4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidine  ligand  59  33  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_2RJ
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
 2RJ  C01   C  CH3   0  -0.742   5.3121  -4.1953  -1.2945
 2RJ  C02   C  CR6   0   0.060   5.0597  -2.8434  -0.6915
 2RJ  C03   C  CR6   0   0.020   3.8331  -2.1897  -0.8825
 2RJ  C04   C  CR6   0   0.320   3.6602  -0.9482  -0.2782
 2RJ  C05   C  CR16  0  -0.321   4.6435  -0.3391   0.4817
 2RJ  C06   C  CR16  0  -0.263   5.8533  -0.9907   0.6534
 2RJ  C07   C  CR16  0  -0.301   6.0521  -2.2340   0.0721
 2RJ  O08   O  O2    0  -0.497   2.4865  -0.2473  -0.4900
 2RJ  C09   C  CR6   0   0.574   1.4056  -0.5384   0.2420
 2RJ  N10   N  N     0  -0.437   1.5064  -1.4309   1.2080
 2RJ  C11   C  CR16  0  -0.003   0.3954  -1.6572   1.8980
 2RJ  C12   C  CR16  0  -0.366  -0.7933  -1.0047   1.6325
 2RJ  C13   C  CR6   0   0.182  -0.7790  -0.0942   0.5780
 2RJ  N14   N  N     0  -0.426   0.3306   0.1352  -0.1186
 2RJ  C15   C  CR5   0   0.287  -1.9597   0.6770   0.1950
 2RJ  C16   C  CR5   0   0.089  -2.1076   2.0306  -0.0267
 2RJ  N17   N  N     0  -0.451  -3.3937   2.2945  -0.3894
 2RJ  C18   C  CR15  0   0.093  -4.0103   1.1414  -0.3887
 2RJ  N19   N  NR5   0  -0.466  -3.1997   0.1270  -0.0310
 2RJ  C20   C  CH1   0  -0.129  -3.5736  -1.2858  -0.0446
 2RJ  C21   C  CH2   0  -0.416  -3.9865  -1.7471  -1.4393
 2RJ  C22   C  CH2   0  -0.300  -4.3771  -3.2183  -1.3893
 2RJ  N23   N  NH1   0  -0.596  -5.4500  -3.4090  -0.4312
 2RJ  C24   C  CH2   0  -0.298  -5.0352  -3.0587   0.9141
 2RJ  C25   C  CH2   0  -0.428  -4.6686  -1.5822   0.9751
 2RJ  C26   C  CR6   0   0.032  -1.1289   3.1114   0.1116
 2RJ  C27   C  CR16  0  -0.295  -0.1218   3.0822   1.0771
 2RJ  C28   C  CR16  0  -0.400   0.7909   4.1187   1.1928
 2RJ  C29   C  CR6   0   0.514   0.6808   5.1976   0.3369
 2RJ  C30   C  CR16  0  -0.400  -0.3142   5.2744  -0.6180
 2RJ  C31   C  CR16  0  -0.280  -1.2163   4.2270  -0.7221
 2RJ  F32   F  F     0  -0.315   1.5631   6.2048   0.4421
 2RJ  C33   C  CH3   0  -0.752   2.7312  -2.8132  -1.6884
 2RJ  H011  H  HCH3  0   0.248   5.2668  -4.1685  -2.3850
 2RJ  H013  H  HCH3  0   0.252   6.2973  -4.5672  -1.0168
 2RJ  H012  H  HCH3  0   0.247   4.5750  -4.9288  -0.9634
 2RJ  H051  H  HCR6  0   0.265   4.4613   0.6309   0.9263
 2RJ  H061  H  HCR6  0   0.259   6.6359  -0.5328   1.2435
 2RJ  H071  H  HCR6  0   0.249   6.9987  -2.7425   0.2100
 2RJ  H111  H  HCR6  0   0.288   0.4607  -2.3809   2.7016
 2RJ  H121  H  HCR6  0   0.292  -1.6739  -1.1798   2.2331
 2RJ  H181  H  HCR5  0   0.293  -5.0476   0.9912  -0.6470
 2RJ  H201  H  HCH1  0   0.269  -2.6813  -1.8483   0.2372
 2RJ  H212  H  HCH2  0   0.232  -4.8368  -1.1600  -1.7965
 2RJ  H211  H  HCH2  0   0.251  -3.1630  -1.6006  -2.1410
 2RJ  H222  H  HCH2  0   0.243  -4.7162  -3.5392  -2.3753
 2RJ  H221  H  HCH2  0   0.196  -3.4827  -3.8161  -1.1482
 2RJ  H231  H  HNH1  0   0.357  -5.7575  -4.3722  -0.4513
 2RJ  H241  H  HCH2  0   0.243  -5.8547  -3.2606   1.6055
 2RJ  H242  H  HCH2  0   0.196  -4.1724  -3.6518   1.2604
 2RJ  H251  H  HCH2  0   0.250  -4.3306  -1.3207   1.9807
 2RJ  H252  H  HCH2  0   0.235  -5.5549  -0.9795   0.7582
 2RJ  H271  H  HCR6  0   0.257  -0.0516   2.2545   1.7697
 2RJ  H281  H  HCR6  0   0.281   1.5672   4.0903   1.9458
 2RJ  H301  H  HCR6  0   0.279  -0.3837   6.1335  -1.2721
 2RJ  H311  H  HCR6  0   0.260  -1.9960   4.2760  -1.4704
 2RJ  H333  H  HCH3  0   0.254   2.0712  -3.4076  -1.0522
 2RJ  H332  H  HCH3  0   0.253   2.1151  -2.0696  -2.1913
 2RJ  H331  H  HCH3  0   0.258   3.1219  -3.4783  -2.4561

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
 2RJ  C01  C02   single    1.502  0.020  1.502
 2RJ  C07  C02   aromatic  1.393  0.020  1.393
 2RJ  C07  C06   aromatic  1.387  0.020  1.387
 2RJ  C02  C03   aromatic  1.403  0.020  1.403
 2RJ  C24  N23   single    1.451  0.020  1.451
 2RJ  C24  C25   single    1.523  0.020  1.523
 2RJ  N23  C22   single    1.451  0.020  1.451
 2RJ  C06  C05   aromatic  1.385  0.020  1.385
 2RJ  C25  C20   single    1.525  0.020  1.525
 2RJ  C03  C33   single    1.501  0.020  1.501
 2RJ  C03  C04   aromatic  1.392  0.020  1.392
 2RJ  C22  C21   single    1.523  0.020  1.523
 2RJ  C05  C04   aromatic  1.384  0.020  1.384
 2RJ  C04  O08   single    1.383  0.020  1.383
 2RJ  C20  C21   single    1.526  0.020  1.526
 2RJ  C20  N19   single    1.461  0.020  1.461
 2RJ  O08  C09   single    1.338  0.020  1.338
 2RJ  N19  C18   aromatic  1.347  0.020  1.347
 2RJ  N19  C15   aromatic  1.375  0.020  1.375
 2RJ  C18  N17   aromatic  1.308  0.020  1.308
 2RJ  N14  C09   aromatic  1.319  0.020  1.319
 2RJ  N14  C13   aromatic  1.330  0.020  1.330
 2RJ  C09  N10   aromatic  1.319  0.020  1.319
 2RJ  N17  C16   aromatic  1.362  0.020  1.362
 2RJ  C15  C13   single    1.461  0.020  1.461
 2RJ  C15  C16   aromatic  1.380  0.020  1.380
 2RJ  C13  C12   aromatic  1.393  0.020  1.393
 2RJ  C16  C26   single    1.465  0.020  1.465
 2RJ  N10  C11   aromatic  1.327  0.020  1.327
 2RJ  C26  C31   aromatic  1.395  0.020  1.395
 2RJ  C26  C27   aromatic  1.395  0.020  1.395
 2RJ  C12  C11   aromatic  1.382  0.020  1.382
 2RJ  C31  C30   aromatic  1.386  0.020  1.386
 2RJ  C27  C28   aromatic  1.386  0.020  1.386
 2RJ  C30  C29   aromatic  1.381  0.020  1.381
 2RJ  C28  C29   aromatic  1.382  0.020  1.382
 2RJ  C29  F32   single    1.343  0.020  1.343
 2RJ  C01  H011  single    0.970  0.020  1.090
 2RJ  C01  H013  single    0.970  0.020  1.090
 2RJ  C01  H012  single    0.970  0.020  1.090
 2RJ  C05  H051  single    0.930  0.020  1.080
 2RJ  C06  H061  single    0.930  0.020  1.080
 2RJ  C07  H071  single    0.930  0.020  1.080
 2RJ  C11  H111  single    0.930  0.020  1.080
 2RJ  C12  H121  single    0.930  0.020  1.080
 2RJ  C18  H181  single    0.930  0.020  1.080
 2RJ  C20  H201  single    0.970  0.020  1.090
 2RJ  C21  H212  single    0.970  0.020  1.090
 2RJ  C21  H211  single    0.970  0.020  1.090
 2RJ  C22  H222  single    0.970  0.020  1.090
 2RJ  C22  H221  single    0.970  0.020  1.090
 2RJ  N23  H231  single    0.890  0.020  1.040
 2RJ  C24  H241  single    0.970  0.020  1.090
 2RJ  C24  H242  single    0.970  0.020  1.090
 2RJ  C25  H251  single    0.970  0.020  1.090
 2RJ  C25  H252  single    0.970  0.020  1.090
 2RJ  C27  H271  single    0.930  0.020  1.080
 2RJ  C28  H281  single    0.930  0.020  1.080
 2RJ  C30  H301  single    0.930  0.020  1.080
 2RJ  C31  H311  single    0.930  0.020  1.080
 2RJ  C33  H333  single    0.970  0.020  1.090
 2RJ  C33  H332  single    0.970  0.020  1.090
 2RJ  C33  H331  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
 2RJ  H012  C01  H013  107.70  3.000
 2RJ  H012  C01  H011  106.94  3.000
 2RJ  H013  C01  H011  107.50  3.000
 2RJ  H012  C01  C02   111.70  3.000
 2RJ  H013  C01  C02   110.92  3.000
 2RJ  H011  C01  C02   111.84  3.000
 2RJ  C07   C02  C03   119.59  3.000
 2RJ  C03   C02  C01   120.78  3.000
 2RJ  C07   C02  C01   119.63  3.000
 2RJ  C33   C03  C04   120.84  3.000
 2RJ  C04   C03  C02   117.72  3.000
 2RJ  C33   C03  C02   121.43  3.000
 2RJ  O08   C04  C05   117.64  3.000
 2RJ  O08   C04  C03   119.40  3.000
 2RJ  C05   C04  C03   122.87  3.000
 2RJ  H051  C05  C06   121.19  3.000
 2RJ  H051  C05  C04   120.02  3.000
 2RJ  C06   C05  C04   118.80  3.000
 2RJ  H061  C06  C07   120.29  3.000
 2RJ  H061  C06  C05   120.03  3.000
 2RJ  C07   C06  C05   119.68  3.000
 2RJ  H071  C07  C06   119.52  3.000
 2RJ  H071  C07  C02   119.15  3.000
 2RJ  C06   C07  C02   121.33  3.000
 2RJ  C09   O08  C04   119.45  3.000
 2RJ  N14   C09  N10   127.45  3.000
 2RJ  N10   C09  O08   119.10  3.000
 2RJ  N14   C09  O08   113.45  3.000
 2RJ  C11   N10  C09   115.60  3.000
 2RJ  H111  C11  C12   120.65  3.000
 2RJ  H111  C11  N10   116.68  3.000
 2RJ  C12   C11  N10   122.67  3.000
 2RJ  H121  C12  C13   122.35  3.000
 2RJ  H121  C12  C11   121.20  3.000
 2RJ  C13   C12  C11   116.43  3.000
 2RJ  C15   C13  N14   116.47  3.000
 2RJ  C15   C13  C12   122.34  3.000
 2RJ  N14   C13  C12   121.18  3.000
 2RJ  C13   N14  C09   116.66  3.000
 2RJ  N19   C15  C16   105.62  3.000
 2RJ  C16   C15  C13   130.28  3.000
 2RJ  N19   C15  C13   124.09  3.000
 2RJ  C26   C16  N17   120.88  3.000
 2RJ  C26   C16  C15   129.58  3.000
 2RJ  N17   C16  C15   109.52  3.000
 2RJ  C18   N17  C16   105.92  3.000
 2RJ  H181  C18  N19   122.49  3.000
 2RJ  H181  C18  N17   125.15  3.000
 2RJ  N19   C18  N17   112.36  3.000
 2RJ  C20   N19  C18   124.86  3.000
 2RJ  C18   N19  C15   106.57  3.000
 2RJ  C20   N19  C15   128.24  3.000
 2RJ  H201  C20  C25   108.30  3.000
 2RJ  H201  C20  C21   107.54  3.000
 2RJ  C25   C20  C21   110.98  3.000
 2RJ  H201  C20  N19   106.64  3.000
 2RJ  C21   C20  N19   111.72  3.000
 2RJ  C25   C20  N19   111.43  3.000
 2RJ  H211  C21  H212  107.74  3.000
 2RJ  H211  C21  C22   110.13  3.000
 2RJ  H212  C21  C22   109.27  3.000
 2RJ  H211  C21  C20   110.04  3.000
 2RJ  H212  C21  C20   110.28  3.000
 2RJ  C22   C21  C20   109.35  3.000
 2RJ  H221  C22  H222  106.87  3.000
 2RJ  H221  C22  N23   112.60  3.000
 2RJ  H222  C22  N23   109.17  3.000
 2RJ  H221  C22  C21   108.84  3.000
 2RJ  H222  C22  C21   109.52  3.000
 2RJ  N23   C22  C21   109.78  3.000
 2RJ  H231  N23  C24   109.59  3.000
 2RJ  H231  N23  C22   109.69  3.000
 2RJ  C24   N23  C22   111.66  3.000
 2RJ  H242  C24  H241  106.80  3.000
 2RJ  H242  C24  C25   108.70  3.000
 2RJ  H241  C24  C25   109.57  3.000
 2RJ  H242  C24  N23   112.65  3.000
 2RJ  H241  C24  N23   109.16  3.000
 2RJ  C25   C24  N23   109.89  3.000
 2RJ  H252  C25  H251  107.54  3.000
 2RJ  H252  C25  C24   109.35  3.000
 2RJ  H251  C25  C24   110.09  3.000
 2RJ  H252  C25  C20   110.01  3.000
 2RJ  H251  C25  C20   110.28  3.000
 2RJ  C24   C25  C20   109.54  3.000
 2RJ  C31   C26  C27   118.38  3.000
 2RJ  C27   C26  C16   122.15  3.000
 2RJ  C31   C26  C16   119.45  3.000
 2RJ  H271  C27  C28   118.43  3.000
 2RJ  H271  C27  C26   120.39  3.000
 2RJ  C28   C27  C26   121.16  3.000
 2RJ  H281  C28  C29   120.59  3.000
 2RJ  H281  C28  C27   120.73  3.000
 2RJ  C29   C28  C27   118.67  3.000
 2RJ  F32   C29  C30   119.06  3.000
 2RJ  F32   C29  C28   118.99  3.000
 2RJ  C30   C29  C28   121.95  3.000
 2RJ  H301  C30  C31   120.84  3.000
 2RJ  H301  C30  C29   120.56  3.000
 2RJ  C31   C30  C29   118.60  3.000
 2RJ  H311  C31  C30   119.13  3.000
 2RJ  H311  C31  C26   119.65  3.000
 2RJ  C30   C31  C26   121.23  3.000
 2RJ  H331  C33  H332  107.14  3.000
 2RJ  H331  C33  H333  107.17  3.000
 2RJ  H332  C33  H333  107.38  3.000
 2RJ  H331  C33  C03   111.66  3.000
 2RJ  H332  C33  C03   112.32  3.000
 2RJ  H333  C33  C03   110.91  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
 2RJ  CONST_01  C05   C06  C07  C02     0.00   0.0  0
 2RJ  CONST_02  C05   C04  C03  C02     0.00   0.0  0
 2RJ  CONST_03  C06   C07  C02  C03     0.00   0.0  0
 2RJ  CONST_04  C06   C05  C04  C03     0.00   0.0  0
 2RJ  CONST_05  C07   C02  C03  C04     0.00   0.0  0
 2RJ  CONST_06  C07   C06  C05  C04     0.00   0.0  0
 2RJ  CONST_07  C15   C13  N14  C09   180.00   0.0  0
 2RJ  CONST_08  C12   C13  N14  C09     0.00   0.0  0
 2RJ  CONST_09  C12   C11  N10  C09     0.00   0.0  0
 2RJ  CONST_10  C13   N14  C09  N10     0.00   0.0  0
 2RJ  CONST_11  C13   C12  C11  N10     0.00   0.0  0
 2RJ  CONST_12  N14   C09  N10  C11     0.00   0.0  0
 2RJ  CONST_13  N14   C13  C12  C11     0.00   0.0  0
 2RJ  CONST_14  C15   C13  C12  C11   180.00   0.0  0
 2RJ  CONST_17  C18   N19  C15  C13   180.00   0.0  0
 2RJ  CONST_18  N17   C16  C15  C13   180.00   0.0  0
 2RJ  CONST_19  C26   C16  C15  C13     0.00   0.0  0
 2RJ  CONST_22  N17   C18  N19  C15     0.00   0.0  0
 2RJ  CONST_23  C18   N17  C16  C15     0.00   0.0  0
 2RJ  CONST_26  N19   C18  N17  C16     0.00   0.0  0
 2RJ  CONST_27  C18   N19  C15  C16     0.00   0.0  0
 2RJ  CONST_28  C30   C31  C26  C16   180.00   0.0  0
 2RJ  CONST_29  C28   C27  C26  C16   180.00   0.0  0
 2RJ  CONST_30  N19   C15  C16  N17     0.00   0.0  0
 2RJ  CONST_33  C26   C16  N17  C18   180.00   0.0  0
 2RJ  CONST_34  C26   C16  C15  N19   180.00   0.0  0
 2RJ  CONST_35  C29   C30  C31  C26     0.00   0.0  0
 2RJ  CONST_36  C29   C28  C27  C26     0.00   0.0  0
 2RJ  CONST_37  C30   C31  C26  C27     0.00   0.0  0
 2RJ  CONST_38  C30   C29  C28  C27     0.00   0.0  0
 2RJ  CONST_39  C31   C26  C27  C28     0.00   0.0  0
 2RJ  CONST_40  C31   C30  C29  C28     0.00   0.0  0
 2RJ  CONST_41  C20   N19  C15  C13     0.00   0.0  0
 2RJ  CONST_42  C20   N19  C15  C16   180.00   0.0  0
 2RJ  CONST_43  C20   N19  C18  N17   180.00   0.0  0
 2RJ  CONST_44  C06   C07  C02  C01   180.00   0.0  0
 2RJ  CONST_45  C04   C03  C02  C01   180.00   0.0  0
 2RJ  CONST_46  O08   C04  C03  C02   180.00   0.0  0
 2RJ  CONST_47  C33   C03  C04  C05   180.00   0.0  0
 2RJ  CONST_48  O08   C04  C05  C06   180.00   0.0  0
 2RJ  CONST_49  C33   C03  C02  C07   180.00   0.0  0
 2RJ  CONST_50  C13   N14  C09  O08   180.00   0.0  0
 2RJ  CONST_51  C11   N10  C09  O08   180.00   0.0  0
 2RJ  CONST_52  F32   C29  C28  C27   180.00   0.0  0
 2RJ  CONST_53  F32   C29  C30  C31   180.00   0.0  0
 2RJ  CONST_54  H061  C06  C07  C02   180.00   0.0  0
 2RJ  CONST_55  H071  C07  C02  C03   180.00   0.0  0
 2RJ  CONST_56  H051  C05  C04  C03   180.00   0.0  0
 2RJ  CONST_57  H111  C11  N10  C09   180.00   0.0  0
 2RJ  CONST_58  H121  C12  C11  N10   180.00   0.0  0
 2RJ  CONST_59  H181  C18  N19  C15   180.00   0.0  0
 2RJ  CONST_60  H311  C31  C26  C16     0.00   0.0  0
 2RJ  CONST_61  H271  C27  C26  C16     0.00   0.0  0
 2RJ  CONST_62  H301  C30  C31  C26   180.00   0.0  0
 2RJ  CONST_63  H281  C28  C27  C26   180.00   0.0  0
 2RJ  Var_01    N23   C24  C25  C20   -57.09  30.0  1
 2RJ  Var_02    N23   C22  C21  C20    57.59  30.0  1
 2RJ  Var_03    C24   N23  C22  C21   -62.71  30.0  1
 2RJ  Var_04    C25   C24  N23  C22    62.42  30.0  1
 2RJ  Var_05    N14   C09  O08  C04  -175.62  30.0  2
 2RJ  Var_06    H333  C33  C03  C02    90.67  30.0  2
 2RJ  Var_07    H011  C01  C02  C03    62.02  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
 2RJ  chir_01  C20  C25  C21  N19  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
 2RJ  plan-1  C13   0.020
 2RJ  plan-1  C15   0.020
 2RJ  plan-1  C16   0.020
 2RJ  plan-1  N17   0.020
 2RJ  plan-1  C18   0.020
 2RJ  plan-1  N19   0.020
 2RJ  plan-1  C20   0.020
 2RJ  plan-1  C26   0.020
 2RJ  plan-1  H181  0.020
 2RJ  plan-2  C01   0.020
 2RJ  plan-2  C02   0.020
 2RJ  plan-2  C03   0.020
 2RJ  plan-2  C04   0.020
 2RJ  plan-2  C05   0.020
 2RJ  plan-2  C06   0.020
 2RJ  plan-2  C07   0.020
 2RJ  plan-2  O08   0.020
 2RJ  plan-2  C33   0.020
 2RJ  plan-2  H051  0.020
 2RJ  plan-2  H061  0.020
 2RJ  plan-2  H071  0.020
 2RJ  plan-3  O08   0.020
 2RJ  plan-3  C09   0.020
 2RJ  plan-3  N10   0.020
 2RJ  plan-3  C11   0.020
 2RJ  plan-3  C12   0.020
 2RJ  plan-3  C13   0.020
 2RJ  plan-3  N14   0.020
 2RJ  plan-3  C15   0.020
 2RJ  plan-3  H111  0.020
 2RJ  plan-3  H121  0.020
 2RJ  plan-4  C16   0.020
 2RJ  plan-4  C26   0.020
 2RJ  plan-4  C27   0.020
 2RJ  plan-4  C28   0.020
 2RJ  plan-4  C29   0.020
 2RJ  plan-4  C30   0.020
 2RJ  plan-4  C31   0.020
 2RJ  plan-4  F32   0.020
 2RJ  plan-4  H271  0.020
 2RJ  plan-4  H281  0.020
 2RJ  plan-4  H301  0.020
 2RJ  plan-4  H311  0.020

