# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 14:51:11 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: (5S)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxy-1-methyl-1,5-dihydro-2H-pyrrol-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1C(=O)C(=C(c2c[nH]c3cc(Cl)ccc23)[C@@]1(O)Cc4ccc(Cl)cc4)Cc5ccc(Cl)cc5
#
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
 4NJ  4NJ  (5S)-3,5-bis(4-chlorobenzyl)-4-(6-chloro-1H-indol-3-yl)-5-hydroxy-1-methyl-1,5-dihydro-2H-pyrrol-2-one  ligand  55  34  .  2022-07-23  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_4NJ
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
 4NJ  C5   C   CH2   0  -0.536  -1.6407  -0.2994   0.7364
 4NJ  C6   C   CR6   0   0.114  -3.1053  -0.6232   0.7972
 4NJ  C7   C   CR16  0  -0.304  -4.0706   0.3810   0.7689
 4NJ  C8   C   CR16  0  -0.196  -5.4225   0.0803   0.8032
 4NJ  C9   C   CR6   0  -0.052  -5.8177  -1.2476   0.8668
 4NJ  C10  C   CR16  0  -0.193  -4.8839  -2.2687   0.9127
 4NJ  C11  C   CR16  0  -0.341  -3.5337  -1.9472   0.8836
 4NJ  CL1  CL  CL    0  -0.128  -7.5073  -1.6317   0.9077
 4NJ  C13  C   CR5   0   0.373  -1.0094  -0.3956  -0.6714
 4NJ  C14  C   CR5   0   0.003   0.4839  -0.1333  -0.5365
 4NJ  C15  C   CR5   0  -0.046   0.8082   0.9910  -1.1770
 4NJ  C16  C   CR5   0   0.559  -0.4025   1.5133  -1.8595
 4NJ  N18  N   NR5   0  -0.519  -1.4288   0.6931  -1.5421
 4NJ  C19  C   CH3   0  -0.530  -2.7129   0.7867  -2.1924
 4NJ  O20  O   O     0  -0.474  -0.4619   2.4844  -2.5931
 4NJ  O21  O   OH1   0  -0.635  -1.2044  -1.6372  -1.2627
 4NJ  C28  C   CH2   0  -0.619   2.1276   1.6673  -1.3171
 4NJ  C37  C   CR6   0   0.155   2.1183   3.0638  -0.7453
 4NJ  C38  C   CR16  0  -0.321   2.2542   4.1758  -1.5685
 4NJ  C39  C   CR16  0  -0.197   2.2524   5.4619  -1.0477
 4NJ  C40  C   CR6   0  -0.060   2.1035   5.6349   0.3187
 4NJ  C41  C   CR16  0  -0.196   1.9609   4.5458   1.1642
 4NJ  C42  C   CR16  0  -0.301   1.9684   3.2693   0.6228
 4NJ  CL2  CL  CL    0  -0.134   2.0984   7.2381   0.9825
 4NJ  C44  C   CR5   0  -0.017   1.3453  -1.0014   0.2570
 4NJ  C45  C   CR56  0   0.048   1.7480  -2.3526  -0.0206
 4NJ  C46  C   CR56  0   0.361   2.5914  -2.7504   1.0392
 4NJ  C48  C   CR15  0  -0.068   1.9484  -0.6614   1.4395
 4NJ  N49  N   NR15  0  -0.683   2.6849  -1.7042   1.9069
 4NJ  C56  C   CR16  0  -0.268   3.1877  -4.0086   1.0978
 4NJ  C57  C   CR6   0  -0.065   2.9210  -4.8612   0.0494
 4NJ  C58  C   CR16  0  -0.226   2.1019  -4.4993  -1.0296
 4NJ  C59  C   CR16  0  -0.383   1.5169  -3.2506  -1.0675
 4NJ  CL3  CL  CL    0  -0.139   3.6284  -6.4485   0.0557
 4NJ  H1   H   HCH2  0   0.276  -1.4561   0.7072   1.1146
 4NJ  H2   H   HCH2  0   0.281  -1.0935  -0.9863   1.3863
 4NJ  H3   H   HCR6  0   0.268  -3.7665   1.4197   0.7244
 4NJ  H4   H   HCR6  0   0.283  -6.1584   0.8723   0.7834
 4NJ  H5   H   HCR6  0   0.283  -5.1969  -3.3017   0.9822
 4NJ  H6   H   HCR6  0   0.278  -2.8080  -2.7488   0.9587
 4NJ  H7   H   HCH3  0   0.245  -3.3615   1.5281  -1.7257
 4NJ  H8   H   HCH3  0   0.256  -2.5800   1.0590  -3.2389
 4NJ  H9   H   HCH3  0   0.241  -3.2240  -0.1732  -2.1665
 4NJ  H10  H   HOH1  0   0.465  -2.1063  -1.9476  -1.1150
 4NJ  H11  H   HCH2  0   0.272   2.8952   1.0667  -0.8246
 4NJ  H12  H   HCH2  0   0.277   2.3923   1.7160  -2.3762
 4NJ  H13  H   HCR6  0   0.258   2.3651   4.0422  -2.6370
 4NJ  H14  H   HCR6  0   0.278   2.3615   6.3156  -1.7027
 4NJ  H15  H   HCR6  0   0.278   1.8485   4.6858   2.2308
 4NJ  H16  H   HCR6  0   0.260   1.8587   2.4232   1.2895
 4NJ  H17  H   HCR5  0   0.295   1.8862   0.2557   2.0029
 4NJ  H18  H   HNR5  0   0.419   3.2101  -1.6971   2.7659
 4NJ  H19  H   HCR6  0   0.285   3.8276  -4.2973   1.9210
 4NJ  H20  H   HCR6  0   0.271   1.9287  -5.2048  -1.8304
 4NJ  H21  H   HCR6  0   0.250   0.8862  -2.9804  -1.9021

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
 4NJ  CL3  C57  single    1.738  0.020  1.738
 4NJ  C57  C56  aromatic  1.377  0.020  1.377
 4NJ  C57  C58  aromatic  1.402  0.020  1.402
 4NJ  C56  C46  aromatic  1.394  0.020  1.394
 4NJ  C58  C59  aromatic  1.379  0.020  1.379
 4NJ  C46  C45  aromatic  1.412  0.020  1.412
 4NJ  C46  N49  aromatic  1.362  0.020  1.362
 4NJ  C59  C45  aromatic  1.399  0.020  1.399
 4NJ  C45  C44  aromatic  1.437  0.020  1.437
 4NJ  N49  C48  aromatic  1.360  0.020  1.360
 4NJ  C44  C48  aromatic  1.370  0.020  1.370
 4NJ  C44  C14  single    1.458  0.020  1.458
 4NJ  O21  C13  single    1.389  0.020  1.389
 4NJ  C14  C13  single    1.522  0.020  1.522
 4NJ  C14  C15  double    1.334  0.020  1.334
 4NJ  C28  C15  single    1.489  0.020  1.489
 4NJ  C28  C37  single    1.509  0.020  1.509
 4NJ  C13  C5   single    1.546  0.020  1.546
 4NJ  C13  N18  single    1.456  0.020  1.456
 4NJ  C15  C16  single    1.485  0.020  1.485
 4NJ  C5   C6   single    1.501  0.020  1.501
 4NJ  C38  C37  aromatic  1.390  0.020  1.390
 4NJ  C38  C39  aromatic  1.388  0.020  1.388
 4NJ  C37  C42  aromatic  1.392  0.020  1.392
 4NJ  C7   C6   aromatic  1.393  0.020  1.393
 4NJ  C7   C8   aromatic  1.385  0.020  1.385
 4NJ  N18  C16  single    1.352  0.020  1.352
 4NJ  N18  C19  single    1.442  0.020  1.442
 4NJ  C16  O20  double    1.219  0.020  1.219
 4NJ  C39  C40  aromatic  1.385  0.020  1.385
 4NJ  C6   C11  aromatic  1.394  0.020  1.394
 4NJ  C8   C9   aromatic  1.387  0.020  1.387
 4NJ  C42  C41  aromatic  1.387  0.020  1.387
 4NJ  C40  C41  aromatic  1.386  0.020  1.386
 4NJ  C40  CL2  single    1.735  0.020  1.735
 4NJ  C11  C10  aromatic  1.388  0.020  1.388
 4NJ  C9   C10  aromatic  1.385  0.020  1.385
 4NJ  C9   CL1  single    1.733  0.020  1.733
 4NJ  C5   H1   single    0.970  0.020  1.090
 4NJ  C5   H2   single    0.970  0.020  1.090
 4NJ  C7   H3   single    0.930  0.020  1.080
 4NJ  C8   H4   single    0.930  0.020  1.080
 4NJ  C10  H5   single    0.930  0.020  1.080
 4NJ  C11  H6   single    0.930  0.020  1.080
 4NJ  C19  H7   single    0.970  0.020  1.090
 4NJ  C19  H8   single    0.970  0.020  1.090
 4NJ  C19  H9   single    0.970  0.020  1.090
 4NJ  O21  H10  single    0.850  0.020  0.980
 4NJ  C28  H11  single    0.970  0.020  1.090
 4NJ  C28  H12  single    0.970  0.020  1.090
 4NJ  C38  H13  single    0.930  0.020  1.080
 4NJ  C39  H14  single    0.930  0.020  1.080
 4NJ  C41  H15  single    0.930  0.020  1.080
 4NJ  C42  H16  single    0.930  0.020  1.080
 4NJ  C48  H17  single    0.930  0.020  1.080
 4NJ  N49  H18  single    0.860  0.020  1.020
 4NJ  C56  H19  single    0.930  0.020  1.080
 4NJ  C58  H20  single    0.930  0.020  1.080
 4NJ  C59  H21  single    0.930  0.020  1.080

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
 4NJ  H2   C5   H1   106.80  3.000
 4NJ  H2   C5   C13  107.34  3.000
 4NJ  H1   C5   C13  107.70  3.000
 4NJ  H2   C5   C6   109.21  3.000
 4NJ  H1   C5   C6   110.49  3.000
 4NJ  C13  C5   C6   114.95  3.000
 4NJ  C11  C6   C7   118.22  3.000
 4NJ  C11  C6   C5   120.47  3.000
 4NJ  C7   C6   C5   121.31  3.000
 4NJ  H3   C7   C8   118.90  3.000
 4NJ  H3   C7   C6   119.83  3.000
 4NJ  C8   C7   C6   121.27  3.000
 4NJ  H4   C8   C9   120.54  3.000
 4NJ  H4   C8   C7   120.31  3.000
 4NJ  C9   C8   C7   119.15  3.000
 4NJ  CL1  C9   C10  119.56  3.000
 4NJ  CL1  C9   C8   119.41  3.000
 4NJ  C10  C9   C8   121.03  3.000
 4NJ  H5   C10  C11  120.27  3.000
 4NJ  H5   C10  C9   120.75  3.000
 4NJ  C11  C10  C9   118.98  3.000
 4NJ  H6   C11  C10  118.58  3.000
 4NJ  H6   C11  C6   120.05  3.000
 4NJ  C10  C11  C6   121.34  3.000
 4NJ  O21  C13  N18  111.93  3.000
 4NJ  N18  C13  C14  101.94  3.000
 4NJ  O21  C13  C14  109.23  3.000
 4NJ  N18  C13  C5   112.37  3.000
 4NJ  C14  C13  C5   108.01  3.000
 4NJ  O21  C13  C5   112.70  3.000
 4NJ  C44  C14  C15  128.28  3.000
 4NJ  C15  C14  C13  109.95  3.000
 4NJ  C44  C14  C13  121.69  3.000
 4NJ  C28  C15  C16  121.30  3.000
 4NJ  C16  C15  C14  108.60  3.000
 4NJ  C28  C15  C14  130.04  3.000
 4NJ  O20  C16  N18  126.01  3.000
 4NJ  O20  C16  C15  126.64  3.000
 4NJ  N18  C16  C15  107.33  3.000
 4NJ  C19  N18  C16  122.05  3.000
 4NJ  C19  N18  C13  125.08  3.000
 4NJ  C16  N18  C13  112.06  3.000
 4NJ  H9   C19  H8   107.50  3.000
 4NJ  H9   C19  H7   108.08  3.000
 4NJ  H8   C19  H7   108.29  3.000
 4NJ  H9   C19  N18  110.50  3.000
 4NJ  H8   C19  N18  109.92  3.000
 4NJ  H7   C19  N18  112.38  3.000
 4NJ  H10  O21  C13  110.70  3.000
 4NJ  H12  C28  H11  106.94  3.000
 4NJ  H12  C28  C37  109.11  3.000
 4NJ  H11  C28  C37  110.02  3.000
 4NJ  H12  C28  C15  109.03  3.000
 4NJ  H11  C28  C15  109.31  3.000
 4NJ  C37  C28  C15  112.28  3.000
 4NJ  C42  C37  C38  118.33  3.000
 4NJ  C42  C37  C28  120.65  3.000
 4NJ  C38  C37  C28  121.02  3.000
 4NJ  H13  C38  C39  119.01  3.000
 4NJ  H13  C38  C37  119.72  3.000
 4NJ  C39  C38  C37  121.27  3.000
 4NJ  H14  C39  C40  120.64  3.000
 4NJ  H14  C39  C38  120.28  3.000
 4NJ  C40  C39  C38  119.08  3.000
 4NJ  CL2  C40  C41  119.49  3.000
 4NJ  CL2  C40  C39  119.54  3.000
 4NJ  C41  C40  C39  120.97  3.000
 4NJ  H15  C41  C42  120.32  3.000
 4NJ  H15  C41  C40  120.69  3.000
 4NJ  C42  C41  C40  118.99  3.000
 4NJ  H16  C42  C41  118.58  3.000
 4NJ  H16  C42  C37  120.06  3.000
 4NJ  C41  C42  C37  121.36  3.000
 4NJ  C48  C44  C45  106.06  3.000
 4NJ  C48  C44  C14  125.59  3.000
 4NJ  C45  C44  C14  128.34  3.000
 4NJ  C59  C45  C46  118.67  3.000
 4NJ  C59  C45  C44  134.60  3.000
 4NJ  C46  C45  C44  106.70  3.000
 4NJ  C56  C46  N49  129.58  3.000
 4NJ  N49  C46  C45  107.62  3.000
 4NJ  C56  C46  C45  122.80  3.000
 4NJ  H17  C48  N49  120.27  3.000
 4NJ  H17  C48  C44  129.55  3.000
 4NJ  N49  C48  C44  110.17  3.000
 4NJ  H18  N49  C48  124.78  3.000
 4NJ  H18  N49  C46  125.78  3.000
 4NJ  C48  N49  C46  109.44  3.000
 4NJ  H19  C56  C57  121.90  3.000
 4NJ  H19  C56  C46  121.74  3.000
 4NJ  C57  C56  C46  116.36  3.000
 4NJ  CL3  C57  C58  118.45  3.000
 4NJ  C58  C57  C56  122.62  3.000
 4NJ  CL3  C57  C56  118.93  3.000
 4NJ  H20  C58  C59  120.16  3.000
 4NJ  H20  C58  C57  119.67  3.000
 4NJ  C59  C58  C57  120.17  3.000
 4NJ  H21  C59  C58  119.68  3.000
 4NJ  H21  C59  C45  120.93  3.000
 4NJ  C58  C59  C45  119.38  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
 4NJ  CONST_01  C9   C8   C7   C6      0.00   0.0  0
 4NJ  CONST_02  C9   C10  C11  C6      0.00   0.0  0
 4NJ  CONST_03  C10  C11  C6   C7      0.00   0.0  0
 4NJ  CONST_04  C10  C9   C8   C7      0.00   0.0  0
 4NJ  CONST_05  C11  C6   C7   C8      0.00   0.0  0
 4NJ  CONST_06  C11  C10  C9   C8      0.00   0.0  0
 4NJ  CONST_07  C40  C39  C38  C37     0.00   0.0  0
 4NJ  CONST_08  C40  C41  C42  C37     0.00   0.0  0
 4NJ  CONST_09  C41  C42  C37  C38     0.00   0.0  0
 4NJ  CONST_10  C41  C40  C39  C38     0.00   0.0  0
 4NJ  CONST_11  C42  C37  C38  C39     0.00   0.0  0
 4NJ  CONST_12  C42  C41  C40  C39     0.00   0.0  0
 4NJ  CONST_13  C56  C46  C45  C44   180.00   0.0  0
 4NJ  CONST_14  N49  C46  C45  C44     0.00   0.0  0
 4NJ  CONST_15  C58  C59  C45  C44   180.00   0.0  0
 4NJ  CONST_16  C46  N49  C48  C44     0.00   0.0  0
 4NJ  CONST_17  C57  C56  C46  C45     0.00   0.0  0
 4NJ  CONST_18  C48  N49  C46  C45     0.00   0.0  0
 4NJ  CONST_19  C57  C58  C59  C45     0.00   0.0  0
 4NJ  CONST_20  N49  C48  C44  C45     0.00   0.0  0
 4NJ  CONST_21  C58  C57  C56  C46     0.00   0.0  0
 4NJ  CONST_22  C58  C59  C45  C46     0.00   0.0  0
 4NJ  CONST_23  C48  C44  C45  C46     0.00   0.0  0
 4NJ  CONST_24  C56  C46  N49  C48   180.00   0.0  0
 4NJ  CONST_25  C59  C45  C44  C48   180.00   0.0  0
 4NJ  CONST_26  C57  C56  C46  N49   180.00   0.0  0
 4NJ  CONST_27  C59  C45  C46  N49   180.00   0.0  0
 4NJ  CONST_28  C59  C58  C57  C56     0.00   0.0  0
 4NJ  CONST_29  C59  C45  C46  C56     0.00   0.0  0
 4NJ  CONST_30  C46  C45  C44  C14   180.00   0.0  0
 4NJ  CONST_31  C59  C45  C44  C14     0.00   0.0  0
 4NJ  CONST_32  N49  C48  C44  C14   180.00   0.0  0
 4NJ  CONST_33  C15  C16  N18  C13     0.00   0.0  0
 4NJ  CONST_34  C8   C7   C6   C5    180.00   0.0  0
 4NJ  CONST_35  C10  C11  C6   C5    180.00   0.0  0
 4NJ  CONST_36  CL1  C9   C8   C7    180.00   0.0  0
 4NJ  CONST_37  CL1  C9   C10  C11   180.00   0.0  0
 4NJ  CONST_38  C39  C38  C37  C28   180.00   0.0  0
 4NJ  CONST_39  C41  C42  C37  C28   180.00   0.0  0
 4NJ  CONST_40  CL2  C40  C39  C38   180.00   0.0  0
 4NJ  CONST_41  CL2  C40  C41  C42   180.00   0.0  0
 4NJ  CONST_42  CL3  C57  C56  C46   180.00   0.0  0
 4NJ  CONST_43  CL3  C57  C58  C59   180.00   0.0  0
 4NJ  CONST_44  O20  C16  N18  C13   180.00   0.0  0
 4NJ  CONST_45  C19  N18  C16  C15   180.00   0.0  0
 4NJ  CONST_46  H4   C8   C7   C6    180.00   0.0  0
 4NJ  CONST_47  H5   C10  C11  C6    180.00   0.0  0
 4NJ  CONST_48  H6   C11  C6   C7    180.00   0.0  0
 4NJ  CONST_49  H3   C7   C8   C9    180.00   0.0  0
 4NJ  CONST_50  H17  C48  C44  C14     0.00   0.0  0
 4NJ  CONST_51  H14  C39  C38  C37   180.00   0.0  0
 4NJ  CONST_52  H15  C41  C42  C37   180.00   0.0  0
 4NJ  CONST_53  H16  C42  C37  C38   180.00   0.0  0
 4NJ  CONST_54  H13  C38  C39  C40   180.00   0.0  0
 4NJ  CONST_55  H21  C59  C45  C44     0.00   0.0  0
 4NJ  CONST_56  H18  N49  C48  C44   180.00   0.0  0
 4NJ  CONST_57  H19  C56  C46  C45   180.00   0.0  0
 4NJ  CONST_58  H20  C58  C59  C45   180.00   0.0  0
 4NJ  CONST_59  O20  C16  N18  C19     0.00   0.0  0
 4NJ  Var_01    C45  C44  C14  C13    69.83  30.0  2
 4NJ  Var_02    C16  C15  C14  C13    -3.81  30.0  1
 4NJ  Var_03    N18  C16  C15  C14     2.66  30.0  1
 4NJ  Var_04    C13  C5   C6   C7    -96.67  30.0  2
 4NJ  Var_05    C37  C28  C15  C14  -119.85  30.0  1
 4NJ  Var_06    C38  C37  C28  C15  -113.02  30.0  2
 4NJ  Var_07    H7   C19  N18  C13   105.73  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
 4NJ  chir_01  C13  C14  C5  N18  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
 4NJ  plan-1  C5   0.020
 4NJ  plan-1  C6   0.020
 4NJ  plan-1  C7   0.020
 4NJ  plan-1  C8   0.020
 4NJ  plan-1  C9   0.020
 4NJ  plan-1  C10  0.020
 4NJ  plan-1  C11  0.020
 4NJ  plan-1  CL1  0.020
 4NJ  plan-1  H3   0.020
 4NJ  plan-1  H4   0.020
 4NJ  plan-1  H5   0.020
 4NJ  plan-1  H6   0.020
 4NJ  plan-2  C28  0.020
 4NJ  plan-2  C37  0.020
 4NJ  plan-2  C38  0.020
 4NJ  plan-2  C39  0.020
 4NJ  plan-2  C40  0.020
 4NJ  plan-2  C41  0.020
 4NJ  plan-2  C42  0.020
 4NJ  plan-2  CL2  0.020
 4NJ  plan-2  H13  0.020
 4NJ  plan-2  H14  0.020
 4NJ  plan-2  H15  0.020
 4NJ  plan-2  H16  0.020
 4NJ  plan-3  C14  0.020
 4NJ  plan-3  C44  0.020
 4NJ  plan-3  C45  0.020
 4NJ  plan-3  C46  0.020
 4NJ  plan-3  C48  0.020
 4NJ  plan-3  N49  0.020
 4NJ  plan-3  C56  0.020
 4NJ  plan-3  C57  0.020
 4NJ  plan-3  C58  0.020
 4NJ  plan-3  C59  0.020
 4NJ  plan-3  CL3  0.020
 4NJ  plan-3  H17  0.020
 4NJ  plan-3  H18  0.020
 4NJ  plan-3  H19  0.020
 4NJ  plan-3  H20  0.020
 4NJ  plan-3  H21  0.020
 4NJ  plan-4  C13  0.020
 4NJ  plan-4  C15  0.020
 4NJ  plan-4  C16  0.020
 4NJ  plan-4  N18  0.020
 4NJ  plan-4  C19  0.020
 4NJ  plan-4  O20  0.020

