# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  9 01:57:43 2020
#   Inital geometry file: a 147 line input string
#   Ligand name: 1-(5-{4-fluoro-2-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]phenyl}-1-methyl-1H-indazol-3-yl)-N,N-dimethylmethanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(C)Cc1nn(C)c2ccc(cc12)c3ccc(F)cc3OCCc4c(C)nn(C)c4C
#
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
 JCY  JCY  1-(5-{4-fluoro-2-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]phenyl}-1-methyl-1H-indazol-3-yl)-N,N-dimethylmethanamine  ligand  62  32  .  2022-07-25  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_JCY
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
 JCY  C10  C  CR16  0  -0.299  -1.8448   1.5735   1.8028
 JCY  C11  C  CR16  0  -0.284  -1.0934   0.4284   1.6941
 JCY  C12  C  CR6   0   0.076  -1.4025  -0.5999   0.7671
 JCY  C13  C  CR16  0  -0.390  -2.4913  -0.4605  -0.0701
 JCY  C20  C  CR16  0  -0.546   1.5304  -2.9842   0.4577
 JCY  C21  C  CR6   0   0.382   0.7944  -1.8032   0.5044
 JCY  C23  C  CH2   0  -0.168   2.7352  -0.4751   0.1080
 JCY  C14  C  CR56  0  -0.093  -3.2708   0.6991   0.0140
 JCY  C15  C  CR6   0  -0.063  -0.5953  -1.8393   0.7213
 JCY  C16  C  CR16  0  -0.270  -1.2059  -3.0783   0.8652
 JCY  C17  C  CR16  0  -0.436  -0.4932  -4.2704   0.8151
 JCY  C18  C  CR6   0   0.546   0.8662  -4.1872   0.6150
 JCY  C01  C  CH3   0  -0.522  -7.3011  -0.4068  -2.3964
 JCY  C03  C  CH3   0  -0.524  -6.3741  -0.9689  -0.2726
 JCY  C05  C  CR5   0   0.215  -4.4242   1.1966  -0.6526
 JCY  C09  C  CR56  0   0.442  -2.9466   1.6962   0.9466
 JCY  C24  C  CH2   0  -0.564   3.0614   0.9977  -0.0752
 JCY  C25  C  CR5   0  -0.220   4.5268   1.1923  -0.2780
 JCY  C26  C  CR5   0   0.406   5.2248   1.2345  -1.4694
 JCY  C27  C  CH3   0  -0.751   4.7450   1.1568  -2.8743
 JCY  C31  C  CR5   0   0.250   5.5170   1.3170   0.7192
 JCY  C32  C  CH3   0  -0.747   5.3172   1.3211   2.1961
 JCY  F19  F  F     0  -0.317   1.5913  -5.3162   0.5660
 JCY  N06  N  N     0  -0.259  -4.7517   2.3697  -0.1651
 JCY  N07  N  NR5   0  -0.390  -3.8780   2.6678   0.8019
 JCY  N28  N  NR5   0  -0.324   6.5259   1.3727  -1.1396
 JCY  N30  N  N     0  -0.317   6.7161   1.4326   0.1802
 JCY  O22  O  O2    0  -0.461   1.3394  -0.5913   0.3307
 JCY  H1   H  HCR6  0   0.271  -1.5882   2.3399   2.5226
 JCY  H2   H  HCR6  0   0.251  -0.2440   0.3035   2.3523
 JCY  H3   H  HCR6  0   0.250  -2.7289  -1.2338  -0.7906
 JCY  H4   H  HCR6  0   0.300   2.5988  -2.9902   0.2900
 JCY  H5   H  HCH2  0   0.230   3.0306  -1.0369  -0.7850
 JCY  H6   H  HCH2  0   0.230   3.2942  -0.8835   0.9580
 JCY  H7   H  HCR6  0   0.263  -2.2745  -3.1160   1.0350
 JCY  H8   H  HCR6  0   0.276  -0.9850  -5.2255   0.9385
 JCY  H9   H  HCH3  0   0.192  -6.8585  -1.2688  -2.9208
 JCY  H10  H  HCH3  0   0.235  -8.2906  -0.7047  -2.0469
 JCY  H11  H  HCH3  0   0.233  -7.4330   0.3936  -3.1264
 JCY  H12  H  HCH3  0   0.190  -5.8383  -1.8633  -0.6299
 JCY  H13  H  HCH3  0   0.239  -5.8405  -0.5894   0.5994
 JCY  H14  H  HCH3  0   0.236  -7.3632  -1.2850   0.0603
 JCY  H15  H  HCH2  0   0.255  -5.3902   1.2703  -2.5388
 JCY  H16  H  HCH2  0   0.211  -4.6057  -0.2614  -2.1850
 JCY  H17  H  HCH3  0   0.254  -3.3079   4.6841   0.9741
 JCY  H18  H  HCH3  0   0.267  -4.9592   4.2901   1.4882
 JCY  H19  H  HCH3  0   0.255  -3.5895   3.8287   2.4999
 JCY  H20  H  HCH2  0   0.253   2.4973   1.3917  -0.9242
 JCY  H21  H  HCH2  0   0.251   2.7275   1.5515   0.8066
 JCY  H22  H  HCH3  0   0.259   5.0479   2.0274  -3.4578
 JCY  H23  H  HCH3  0   0.258   5.1243   0.2699  -3.3854
 JCY  H24  H  HCH3  0   0.260   3.6578   1.1061  -2.8997
 JCY  H25  H  HCH3  0   0.252   7.8724   2.6020  -2.1845
 JCY  H26  H  HCH3  0   0.262   8.5180   1.0527  -1.6151
 JCY  H27  H  HCH3  0   0.257   7.4215   1.0961  -2.9961
 JCY  H28  H  HCH3  0   0.243   4.9742   0.3496   2.5581
 JCY  H29  H  HCH3  0   0.249   6.2437   1.5616   2.7152
 JCY  H30  H  HCH3  0   0.243   4.5644   2.0540   2.4916
 JCY  C04  C  CH2   0  -0.354  -5.2148   0.5448  -1.7404
 JCY  C08  C  CH3   0  -0.524  -3.9307   3.9410   1.4732
 JCY  C29  C  CH3   0  -0.520   7.6442   1.5466  -2.0321
 JCY  N02  N  NT    0  -0.399  -6.5045   0.0588  -1.2823

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
 JCY  C24  C23  single    1.520  0.020  1.520
 JCY  C24  C25  single    1.492  0.020  1.492
 JCY  C23  O22  single    1.418  0.020  1.418
 JCY  O22  C21  single    1.340  0.020  1.340
 JCY  C25  C26  aromatic  1.382  0.020  1.382
 JCY  C25  C31  aromatic  1.411  0.020  1.411
 JCY  C20  C21  aromatic  1.392  0.020  1.392
 JCY  C20  C18  aromatic  1.383  0.020  1.383
 JCY  C11  C10  aromatic  1.374  0.020  1.374
 JCY  C11  C12  aromatic  1.419  0.020  1.419
 JCY  C27  C26  single    1.487  0.020  1.487
 JCY  F19  C18  single    1.343  0.020  1.343
 JCY  C10  C09  aromatic  1.401  0.020  1.401
 JCY  C21  C15  aromatic  1.407  0.020  1.407
 JCY  C18  C17  aromatic  1.377  0.020  1.377
 JCY  C26  N28  aromatic  1.349  0.020  1.349
 JCY  C32  C31  single    1.490  0.020  1.490
 JCY  C31  N30  aromatic  1.320  0.020  1.320
 JCY  C15  C12  single    1.480  0.020  1.480
 JCY  C15  C16  aromatic  1.389  0.020  1.389
 JCY  C17  C16  aromatic  1.390  0.020  1.390
 JCY  C12  C13  aromatic  1.380  0.020  1.380
 JCY  C08  N07  single    1.440  0.020  1.440
 JCY  N28  N30  aromatic  1.335  0.020  1.335
 JCY  N28  C29  single    1.441  0.020  1.441
 JCY  C09  N07  aromatic  1.354  0.020  1.354
 JCY  C09  C14  aromatic  1.403  0.020  1.403
 JCY  N07  N06  aromatic  1.337  0.020  1.337
 JCY  C13  C14  aromatic  1.400  0.020  1.400
 JCY  C14  C05  aromatic  1.422  0.020  1.422
 JCY  N06  C05  aromatic  1.312  0.020  1.312
 JCY  C05  C04  single    1.494  0.020  1.494
 JCY  C01  N02  single    1.447  0.020  1.447
 JCY  C04  N02  single    1.452  0.020  1.452
 JCY  N02  C03  single    1.447  0.020  1.447
 JCY  C10  H1   single    0.930  0.020  1.080
 JCY  C11  H2   single    0.930  0.020  1.080
 JCY  C13  H3   single    0.930  0.020  1.080
 JCY  C20  H4   single    0.930  0.020  1.080
 JCY  C23  H5   single    0.970  0.020  1.090
 JCY  C23  H6   single    0.970  0.020  1.090
 JCY  C16  H7   single    0.930  0.020  1.080
 JCY  C17  H8   single    0.930  0.020  1.080
 JCY  C01  H9   single    0.970  0.020  1.090
 JCY  C01  H10  single    0.970  0.020  1.090
 JCY  C01  H11  single    0.970  0.020  1.090
 JCY  C03  H12  single    0.970  0.020  1.090
 JCY  C03  H13  single    0.970  0.020  1.090
 JCY  C03  H14  single    0.970  0.020  1.090
 JCY  C04  H15  single    0.970  0.020  1.090
 JCY  C04  H16  single    0.970  0.020  1.090
 JCY  C08  H17  single    0.970  0.020  1.090
 JCY  C08  H18  single    0.970  0.020  1.090
 JCY  C08  H19  single    0.970  0.020  1.090
 JCY  C24  H20  single    0.970  0.020  1.090
 JCY  C24  H21  single    0.970  0.020  1.090
 JCY  C27  H22  single    0.970  0.020  1.090
 JCY  C27  H23  single    0.970  0.020  1.090
 JCY  C27  H24  single    0.970  0.020  1.090
 JCY  C29  H25  single    0.970  0.020  1.090
 JCY  C29  H26  single    0.970  0.020  1.090
 JCY  C29  H27  single    0.970  0.020  1.090
 JCY  C32  H28  single    0.970  0.020  1.090
 JCY  C32  H29  single    0.970  0.020  1.090
 JCY  C32  H30  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
 JCY  H1   C10  C09  122.07  3.000
 JCY  H1   C10  C11  120.87  3.000
 JCY  C09  C10  C11  117.06  3.000
 JCY  H2   C11  C12  119.02  3.000
 JCY  H2   C11  C10  118.52  3.000
 JCY  C12  C11  C10  122.46  3.000
 JCY  C15  C12  C13  119.74  3.000
 JCY  C13  C12  C11  119.67  3.000
 JCY  C15  C12  C11  120.56  3.000
 JCY  H3   C13  C14  120.61  3.000
 JCY  H3   C13  C12  120.28  3.000
 JCY  C14  C13  C12  119.10  3.000
 JCY  H4   C20  C18  119.16  3.000
 JCY  H4   C20  C21  122.15  3.000
 JCY  C18  C20  C21  118.69  3.000
 JCY  O22  C21  C15  116.41  3.000
 JCY  C15  C21  C20  120.37  3.000
 JCY  O22  C21  C20  123.22  3.000
 JCY  H6   C23  H5   107.67  3.000
 JCY  H6   C23  O22  110.46  3.000
 JCY  H5   C23  O22  110.57  3.000
 JCY  H6   C23  C24  110.19  3.000
 JCY  H5   C23  C24  109.93  3.000
 JCY  O22  C23  C24  108.03  3.000
 JCY  C09  C14  C05  104.49  3.000
 JCY  C05  C14  C13  135.51  3.000
 JCY  C09  C14  C13  120.00  3.000
 JCY  C16  C15  C21  118.24  3.000
 JCY  C16  C15  C12  120.27  3.000
 JCY  C21  C15  C12  121.47  3.000
 JCY  H7   C16  C17  118.81  3.000
 JCY  H7   C16  C15  118.77  3.000
 JCY  C17  C16  C15  122.41  3.000
 JCY  H8   C17  C18  121.27  3.000
 JCY  H8   C17  C16  121.35  3.000
 JCY  C18  C17  C16  117.37  3.000
 JCY  F19  C18  C17  119.20  3.000
 JCY  C17  C18  C20  122.91  3.000
 JCY  F19  C18  C20  117.89  3.000
 JCY  H11  C01  H10  107.75  3.000
 JCY  H11  C01  H9   107.70  3.000
 JCY  H10  C01  H9   107.65  3.000
 JCY  H11  C01  N02  110.22  3.000
 JCY  H10  C01  N02  109.92  3.000
 JCY  H9   C01  N02  113.41  3.000
 JCY  H14  C03  H13  107.49  3.000
 JCY  H14  C03  H12  107.74  3.000
 JCY  H13  C03  H12  107.68  3.000
 JCY  H14  C03  N02  109.71  3.000
 JCY  H13  C03  N02  110.80  3.000
 JCY  H12  C03  N02  113.21  3.000
 JCY  N06  C05  C04  121.90  3.000
 JCY  C04  C05  C14  128.15  3.000
 JCY  N06  C05  C14  109.95  3.000
 JCY  N07  C09  C14  106.26  3.000
 JCY  C14  C09  C10  121.71  3.000
 JCY  N07  C09  C10  132.03  3.000
 JCY  H21  C24  H20  106.64  3.000
 JCY  H21  C24  C25  110.08  3.000
 JCY  H20  C24  C25  110.75  3.000
 JCY  H21  C24  C23  109.16  3.000
 JCY  H20  C24  C23  109.41  3.000
 JCY  C25  C24  C23  110.70  3.000
 JCY  C31  C25  C26  104.61  3.000
 JCY  C31  C25  C24  127.21  3.000
 JCY  C26  C25  C24  128.12  3.000
 JCY  N28  C26  C27  123.20  3.000
 JCY  N28  C26  C25  106.23  3.000
 JCY  C27  C26  C25  130.57  3.000
 JCY  H24  C27  H23  107.36  3.000
 JCY  H24  C27  H22  107.58  3.000
 JCY  H23  C27  H22  107.55  3.000
 JCY  H24  C27  C26  110.29  3.000
 JCY  H23  C27  C26  111.89  3.000
 JCY  H22  C27  C26  111.97  3.000
 JCY  N30  C31  C32  121.75  3.000
 JCY  N30  C31  C25  110.90  3.000
 JCY  C32  C31  C25  127.34  3.000
 JCY  H30  C32  H29  108.03  3.000
 JCY  H30  C32  H28  106.92  3.000
 JCY  H29  C32  H28  107.80  3.000
 JCY  H30  C32  C31  111.26  3.000
 JCY  H29  C32  C31  111.04  3.000
 JCY  H28  C32  C31  111.60  3.000
 JCY  N07  N06  C05  107.76  3.000
 JCY  N06  N07  C09  111.53  3.000
 JCY  N06  N07  C08  120.69  3.000
 JCY  C09  N07  C08  127.57  3.000
 JCY  N30  N28  C29  119.75  3.000
 JCY  C29  N28  C26  127.53  3.000
 JCY  N30  N28  C26  112.56  3.000
 JCY  N28  N30  C31  105.69  3.000
 JCY  C23  O22  C21  119.65  3.000
 JCY  H16  C04  H15  106.21  3.000
 JCY  H16  C04  N02  111.88  3.000
 JCY  H15  C04  N02  108.05  3.000
 JCY  H16  C04  C05  108.65  3.000
 JCY  H15  C04  C05  109.09  3.000
 JCY  N02  C04  C05  112.72  3.000
 JCY  H19  C08  H18  108.49  3.000
 JCY  H19  C08  H17  108.86  3.000
 JCY  H18  C08  H17  109.15  3.000
 JCY  H19  C08  N07  109.71  3.000
 JCY  H18  C08  N07  108.98  3.000
 JCY  H17  C08  N07  111.60  3.000
 JCY  H27  C29  H26  108.46  3.000
 JCY  H27  C29  H25  108.66  3.000
 JCY  H26  C29  H25  108.97  3.000
 JCY  H27  C29  N28  109.89  3.000
 JCY  H26  C29  N28  109.35  3.000
 JCY  H25  C29  N28  111.45  3.000
 JCY  C04  N02  C03  112.19  3.000
 JCY  C03  N02  C01  111.01  3.000
 JCY  C04  N02  C01  110.72  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
 JCY  CONST_01  C15  C12  C11  C10  180.00   0.0  0
 JCY  CONST_02  C13  C12  C11  C10    0.00   0.0  0
 JCY  CONST_03  N06  N07  C09  C10  180.00   0.0  0
 JCY  CONST_04  C13  C14  C09  C10    0.00   0.0  0
 JCY  CONST_05  C05  C14  C09  C10  180.00   0.0  0
 JCY  CONST_06  N07  C09  C10  C11  180.00   0.0  0
 JCY  CONST_07  C14  C09  C10  C11    0.00   0.0  0
 JCY  CONST_10  C14  C13  C12  C11    0.00   0.0  0
 JCY  CONST_11  C09  C10  C11  C12    0.00   0.0  0
 JCY  CONST_12  C20  C21  C15  C12  180.00   0.0  0
 JCY  CONST_13  C17  C16  C15  C12  180.00   0.0  0
 JCY  CONST_14  C09  C14  C13  C12    0.00   0.0  0
 JCY  CONST_15  C05  C14  C13  C12  180.00   0.0  0
 JCY  CONST_18  N07  C09  C14  C13  180.00   0.0  0
 JCY  CONST_19  N06  C05  C14  C13  180.00   0.0  0
 JCY  CONST_20  C16  C15  C21  C20    0.00   0.0  0
 JCY  CONST_21  C16  C17  C18  C20    0.00   0.0  0
 JCY  CONST_22  C17  C18  C20  C21    0.00   0.0  0
 JCY  CONST_23  C17  C16  C15  C21    0.00   0.0  0
 JCY  CONST_24  N06  N07  C09  C14    0.00   0.0  0
 JCY  CONST_25  C15  C12  C13  C14  180.00   0.0  0
 JCY  CONST_26  N07  N06  C05  C14    0.00   0.0  0
 JCY  CONST_27  C18  C20  C21  C15    0.00   0.0  0
 JCY  CONST_28  C18  C17  C16  C15    0.00   0.0  0
 JCY  CONST_29  N07  C09  C14  C05    0.00   0.0  0
 JCY  CONST_30  C09  N07  N06  C05    0.00   0.0  0
 JCY  CONST_31  N06  C05  C14  C09    0.00   0.0  0
 JCY  CONST_32  N30  N28  C26  C25    0.00   0.0  0
 JCY  CONST_33  N28  N30  C31  C25    0.00   0.0  0
 JCY  CONST_34  N30  C31  C25  C26    0.00   0.0  0
 JCY  CONST_35  C31  N30  N28  C26    0.00   0.0  0
 JCY  CONST_36  N28  C26  C25  C31    0.00   0.0  0
 JCY  CONST_37  C08  N07  C09  C10    0.00   0.0  0
 JCY  CONST_38  O22  C21  C15  C12    0.00   0.0  0
 JCY  CONST_39  C04  C05  C14  C13    0.00   0.0  0
 JCY  CONST_40  F19  C18  C20  C21  180.00   0.0  0
 JCY  CONST_41  C08  N07  C09  C14  180.00   0.0  0
 JCY  CONST_42  O22  C21  C15  C16  180.00   0.0  0
 JCY  CONST_43  F19  C18  C17  C16  180.00   0.0  0
 JCY  CONST_44  O22  C21  C20  C18  180.00   0.0  0
 JCY  CONST_45  C09  C14  C05  C04  180.00   0.0  0
 JCY  CONST_46  N07  N06  C05  C04  180.00   0.0  0
 JCY  CONST_47  C08  N07  N06  C05  180.00   0.0  0
 JCY  CONST_48  N28  C26  C25  C24  180.00   0.0  0
 JCY  CONST_49  N30  C31  C25  C24  180.00   0.0  0
 JCY  CONST_50  C29  N28  C26  C25  180.00   0.0  0
 JCY  CONST_51  C32  C31  C25  C26  180.00   0.0  0
 JCY  CONST_52  C31  C25  C26  C27  180.00   0.0  0
 JCY  CONST_53  N30  N28  C26  C27  180.00   0.0  0
 JCY  CONST_54  C31  N30  N28  C29  180.00   0.0  0
 JCY  CONST_55  N28  N30  C31  C32  180.00   0.0  0
 JCY  CONST_56  H3   C13  C12  C11  180.00   0.0  0
 JCY  CONST_57  H1   C10  C11  C12  180.00   0.0  0
 JCY  CONST_58  H7   C16  C15  C12    0.00   0.0  0
 JCY  CONST_59  H2   C11  C12  C13  180.00   0.0  0
 JCY  CONST_60  H8   C17  C18  C20  180.00   0.0  0
 JCY  CONST_61  H4   C20  C21  C15  180.00   0.0  0
 JCY  Var_01    C26  C25  C24  C23   91.84  30.0  2
 JCY  Var_02    C15  C21  O22  C23  179.95  30.0  2
 JCY  Var_03    N02  C04  C05  C14  107.39  30.0  2
 JCY  Var_04    H17  C08  N07  C09   83.81  30.0  2
 JCY  Var_05    H22  C27  C26  C25  122.90  30.0  2
 JCY  Var_06    H28  C32  C31  C25   67.06  30.0  2
 JCY  Var_07    H25  C29  N28  C26   93.42  30.0  2
 JCY  Var_08    C24  C23  O22  C21  179.07  30.0  1
 JCY  Var_09    C05  C04  N02  C01  172.67  30.0  2
 JCY  Var_10    O22  C23  C24  C25  178.48  30.0  3
 JCY  Var_11    H12  C03  N02  C01   63.37  30.0  3
 JCY  Var_12    H9   C01  N02  C03  -62.00  30.0  3

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
 JCY  plan-1  C24  0.020
 JCY  plan-1  C25  0.020
 JCY  plan-1  C26  0.020
 JCY  plan-1  C27  0.020
 JCY  plan-1  C31  0.020
 JCY  plan-1  C32  0.020
 JCY  plan-1  N28  0.020
 JCY  plan-1  N30  0.020
 JCY  plan-1  C29  0.020
 JCY  plan-2  C12  0.020
 JCY  plan-2  C20  0.020
 JCY  plan-2  C21  0.020
 JCY  plan-2  C15  0.020
 JCY  plan-2  C16  0.020
 JCY  plan-2  C17  0.020
 JCY  plan-2  C18  0.020
 JCY  plan-2  F19  0.020
 JCY  plan-2  O22  0.020
 JCY  plan-2  H4   0.020
 JCY  plan-2  H7   0.020
 JCY  plan-2  H8   0.020
 JCY  plan-3  C10  0.020
 JCY  plan-3  C11  0.020
 JCY  plan-3  C12  0.020
 JCY  plan-3  C13  0.020
 JCY  plan-3  C14  0.020
 JCY  plan-3  C15  0.020
 JCY  plan-3  C05  0.020
 JCY  plan-3  C09  0.020
 JCY  plan-3  N06  0.020
 JCY  plan-3  N07  0.020
 JCY  plan-3  H1   0.020
 JCY  plan-3  H2   0.020
 JCY  plan-3  H3   0.020
 JCY  plan-3  C04  0.020
 JCY  plan-3  C08  0.020

