# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 20:09:11 2021
#   Inital geometry file: a 152 line input string
#   Ligand name: [(2S)-2-[(2S)-butan-2-yl]-4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@H]1CN(CCCN1C(=O)c2cc(C)ccc2n3nccn3)c4oc5ccc(Cl)cc5n4
#
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
 JHC  JHC  '[(2S)-2-[(2S)-butan-2-yl]-4-(5-chloro-1,3-benzoxazol-2-yl)-1,4-diazepan-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone'  ligand  64  35  .  2022-03-22  2022-07-25
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JHC
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
 JHC  N    N   NT    0  -0.516   -9.0524  -1.0589  -56.3877
 JHC  C    C   CH3   0  -0.671  -11.4750   0.6026  -51.1935
 JHC  O    O   O     0  -0.478   -7.3791   2.8780  -56.2207
 JHC  C1   C   CH2   0  -0.429  -10.7118   0.0312  -52.3810
 JHC  C10  C   CR6   0  -0.106   -6.8539   1.5889  -54.3500
 JHC  C11  C   CR16  0  -0.322   -5.8257   0.7522  -54.7781
 JHC  C12  C   CR6   0   0.117   -4.8326   0.3026  -53.9176
 JHC  C13  C   CH3   0  -0.721   -3.7055  -0.5528  -54.4096
 JHC  C14  C   CR16  0  -0.296   -4.8892   0.7111  -52.5860
 JHC  C15  C   CR16  0  -0.281   -5.8821   1.5636  -52.1426
 JHC  C16  C   CR6   0   0.369   -6.8566   2.0124  -53.0258
 JHC  C17  C   CR15  0  -0.142   -9.1912   4.4875  -52.5085
 JHC  C18  C   CR15  0  -0.146   -9.1273   3.8873  -51.2465
 JHC  C19  C   CR5   0   0.752   -7.8835  -1.6945  -56.3575
 JHC  C2   C   CH1   0  -0.228  -10.6201   0.9948  -53.5756
 JHC  C20  C   CR56  0   0.172   -6.0234  -2.5955  -56.7916
 JHC  C21  C   CR16  0  -0.304   -4.8488  -3.0844  -57.3454
 JHC  C22  C   CR6   0  -0.044   -4.0157  -3.8053  -56.4983
 JHC  C23  C   CR16  0  -0.241   -4.3139  -4.0470  -55.1609
 JHC  C24  C   CR16  0  -0.335   -5.4919  -3.5513  -54.6053
 JHC  C25  C   CR56  0   0.350   -6.3035  -2.8353  -55.4478
 JHC  C3   C   CH3   0  -0.686  -11.9963   1.2041  -54.2060
 JHC  C4   C   CH1   0  -0.081   -9.5050   0.5179  -54.5274
 JHC  C5   C   CH2   0  -0.363   -9.8340  -0.8366  -55.1939
 JHC  C6   C   CH2   0  -0.276   -9.4752  -0.4323  -57.6401
 JHC  C7   C   CH2   0  -0.526  -10.4534   0.7070  -57.4104
 JHC  C8   C   CH2   0  -0.316   -9.8585   1.8851  -56.6433
 JHC  N1   N   NT    0  -0.456   -9.0388   1.5070  -55.4951
 JHC  N2   N   NR5   0  -0.220   -7.8423   2.9055  -52.5535
 JHC  N3   N   N     0  -0.239   -8.3610   3.8468  -53.3099
 JHC  N4   N   N     0  -0.232   -8.2653   2.8894  -51.3085
 JHC  N5   N   N     0  -0.526   -7.0516  -1.8649  -57.3452
 JHC  O1   O   O     0  -0.473   -7.5023  -2.2439  -55.1804
 JHC  CL   CL  CL    0  -0.135   -2.5303  -4.4372  -57.1419
 JHC  H1   H   HCH3  0   0.233  -11.4637  -0.0940  -50.3549
 JHC  H2   H   HCH3  0   0.223  -11.0233   1.5369  -50.8563
 JHC  H3   H   HCH3  0   0.224  -12.5195   0.8044  -51.4311
 JHC  H4   H   HCH2  0   0.226  -11.1809  -0.9069  -52.6942
 JHC  H5   H   HCH2  0   0.226   -9.7026  -0.2315  -52.0478
 JHC  H6   H   HCR6  0   0.262   -5.8029   0.4400  -55.8165
 JHC  H7   H   HCH3  0   0.257   -2.7857   0.0310  -54.4803
 JHC  H8   H   HCH3  0   0.249   -3.5109  -1.3841  -53.7336
 JHC  H9   H   HCH3  0   0.245   -3.9129  -0.9661  -55.3949
 JHC  H10  H   HCR6  0   0.262   -4.1329   0.3761  -51.8871
 JHC  H11  H   HCR6  0   0.281   -5.8942   1.8939  -51.1132
 JHC  H13  H   HCR5  0   0.290   -9.6546   4.1262  -50.3382
 JHC  H14  H   HCH1  0   0.235  -10.2942   1.9648  -53.1896
 JHC  H15  H   HCR6  0   0.281   -4.5975  -2.9162  -58.3835
 JHC  H16  H   HCR6  0   0.280   -3.6305  -4.6163  -54.5470
 JHC  H17  H   HCR6  0   0.284   -5.7364  -3.7260  -53.5666
 JHC  H18  H   HCH3  0   0.248  -12.6932   1.5810  -53.4579
 JHC  H19  H   HCH3  0   0.241  -11.9856   1.9345  -55.0115
 JHC  H20  H   HCH3  0   0.222  -12.4216   0.2788  -54.5978
 JHC  H21  H   HCH1  0   0.273   -8.6465   0.3237  -53.8852
 JHC  H22  H   HCH2  0   0.274  -10.8874  -0.9242  -55.4514
 JHC  H23  H   HCH2  0   0.298   -9.6534  -1.6318  -54.4744
 JHC  H24  H   HCH2  0   0.260   -9.9360  -1.1831  -58.2872
 JHC  H25  H   HCH2  0   0.254   -8.5916  -0.0586  -58.1604
 JHC  H26  H   HCH2  0   0.282  -10.7477   1.0802  -58.3927
 JHC  H27  H   HCH2  0   0.250  -11.3768   0.3498  -56.9535
 JHC  H28  H   HCH2  0   0.276   -9.2150   2.4425  -57.3182
 JHC  H29  H   HCH2  0   0.260  -10.6513   2.5704  -56.3382
 JHC  C9   C   C     0   0.542   -7.8065   2.0660  -55.4155
 JHC  H12  H   HCR5  0   0.289   -9.7758   5.3253  -52.8497

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
 JHC  C6   C7   single    1.519  0.020  1.519
 JHC  C6   N    single    1.463  0.020  1.463
 JHC  C7   C8   single    1.526  0.020  1.526
 JHC  N5   C20  aromatic  1.378  0.020  1.378
 JHC  N5   C19  aromatic  1.303  0.020  1.303
 JHC  C21  C20  aromatic  1.388  0.020  1.388
 JHC  C21  C22  aromatic  1.390  0.020  1.390
 JHC  CL   C22  single    1.738  0.020  1.738
 JHC  C8   N1   single    1.461  0.020  1.461
 JHC  C20  C25  aromatic  1.393  0.020  1.393
 JHC  N    C19  single    1.331  0.020  1.331
 JHC  N    C5   single    1.444  0.020  1.444
 JHC  C19  O1   aromatic  1.354  0.020  1.354
 JHC  C22  C23  aromatic  1.391  0.020  1.391
 JHC  O    C9   double    1.221  0.020  1.221
 JHC  N1   C9   single    1.355  0.020  1.355
 JHC  N1   C4   single    1.460  0.020  1.460
 JHC  C25  O1   aromatic  1.363  0.020  1.363
 JHC  C25  C24  aromatic  1.372  0.020  1.372
 JHC  C5   C4   single    1.545  0.020  1.545
 JHC  C9   C10  single    1.507  0.020  1.507
 JHC  C23  C24  aromatic  1.394  0.020  1.394
 JHC  C4   C2   single    1.542  0.020  1.542
 JHC  C11  C10  aromatic  1.393  0.020  1.393
 JHC  C11  C12  aromatic  1.389  0.020  1.389
 JHC  C10  C16  aromatic  1.390  0.020  1.390
 JHC  C3   C2   single    1.528  0.020  1.528
 JHC  C13  C12  single    1.498  0.020  1.498
 JHC  C12  C14  aromatic  1.394  0.020  1.394
 JHC  C2   C1   single    1.538  0.020  1.538
 JHC  N3   N2   aromatic  1.314  0.020  1.314
 JHC  N3   C17  aromatic  1.320  0.020  1.320
 JHC  C16  N2   single    1.412  0.020  1.412
 JHC  C16  C15  aromatic  1.390  0.020  1.390
 JHC  C1   C    single    1.523  0.020  1.523
 JHC  N2   N4   aromatic  1.315  0.020  1.315
 JHC  C17  C18  aromatic  1.399  0.020  1.399
 JHC  C14  C15  aromatic  1.382  0.020  1.382
 JHC  N4   C18  aromatic  1.320  0.020  1.320
 JHC  C    H1   single    0.970  0.020  1.090
 JHC  C    H2   single    0.970  0.020  1.090
 JHC  C    H3   single    0.970  0.020  1.090
 JHC  C1   H4   single    0.970  0.020  1.090
 JHC  C1   H5   single    0.970  0.020  1.090
 JHC  C11  H6   single    0.930  0.020  1.080
 JHC  C13  H7   single    0.970  0.020  1.090
 JHC  C13  H8   single    0.970  0.020  1.090
 JHC  C13  H9   single    0.970  0.020  1.090
 JHC  C14  H10  single    0.930  0.020  1.080
 JHC  C15  H11  single    0.930  0.020  1.080
 JHC  C17  H12  single    0.930  0.020  1.080
 JHC  C18  H13  single    0.930  0.020  1.080
 JHC  C2   H14  single    0.970  0.020  1.090
 JHC  C21  H15  single    0.930  0.020  1.080
 JHC  C23  H16  single    0.930  0.020  1.080
 JHC  C24  H17  single    0.930  0.020  1.080
 JHC  C3   H18  single    0.970  0.020  1.090
 JHC  C3   H19  single    0.970  0.020  1.090
 JHC  C3   H20  single    0.970  0.020  1.090
 JHC  C4   H21  single    0.970  0.020  1.090
 JHC  C5   H22  single    0.970  0.020  1.090
 JHC  C5   H23  single    0.970  0.020  1.090
 JHC  C6   H24  single    0.970  0.020  1.090
 JHC  C6   H25  single    0.970  0.020  1.090
 JHC  C7   H26  single    0.970  0.020  1.090
 JHC  C7   H27  single    0.970  0.020  1.090
 JHC  C8   H28  single    0.970  0.020  1.090
 JHC  C8   H29  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
 JHC  C6   N    C5   119.03  3.000
 JHC  C5   N    C19  122.02  3.000
 JHC  C6   N    C19  118.55  3.000
 JHC  H3   C    H2   107.79  3.000
 JHC  H3   C    H1   107.21  3.000
 JHC  H2   C    H1   107.76  3.000
 JHC  H3   C    C1   112.32  3.000
 JHC  H2   C    C1   110.78  3.000
 JHC  H1   C    C1   110.79  3.000
 JHC  H5   C1   H4   106.05  3.000
 JHC  H5   C1   C2   109.38  3.000
 JHC  H4   C1   C2   109.90  3.000
 JHC  H5   C1   C    108.34  3.000
 JHC  H4   C1   C    109.26  3.000
 JHC  C2   C1   C    113.61  3.000
 JHC  C9   C10  C16  125.16  3.000
 JHC  C16  C10  C11  118.50  3.000
 JHC  C9   C10  C11  116.07  3.000
 JHC  H6   C11  C12  119.01  3.000
 JHC  H6   C11  C10  118.86  3.000
 JHC  C12  C11  C10  122.13  3.000
 JHC  C14  C12  C13  120.77  3.000
 JHC  C14  C12  C11  117.90  3.000
 JHC  C13  C12  C11  121.29  3.000
 JHC  H9   C13  H8   107.83  3.000
 JHC  H9   C13  H7   107.76  3.000
 JHC  H8   C13  H7   107.33  3.000
 JHC  H9   C13  C12  111.76  3.000
 JHC  H8   C13  C12  111.50  3.000
 JHC  H7   C13  C12  110.47  3.000
 JHC  H10  C14  C15  119.05  3.000
 JHC  H10  C14  C12  119.83  3.000
 JHC  C15  C14  C12  121.10  3.000
 JHC  H11  C15  C16  119.90  3.000
 JHC  H11  C15  C14  120.14  3.000
 JHC  C16  C15  C14  119.95  3.000
 JHC  N2   C16  C15  118.78  3.000
 JHC  C15  C16  C10  120.37  3.000
 JHC  N2   C16  C10  120.85  3.000
 JHC  H12  C17  N3   121.79  3.000
 JHC  H12  C17  C18  130.11  3.000
 JHC  N3   C17  C18  108.10  3.000
 JHC  H13  C18  N4   121.80  3.000
 JHC  H13  C18  C17  130.03  3.000
 JHC  N4   C18  C17  108.17  3.000
 JHC  O1   C19  N5   115.24  3.000
 JHC  O1   C19  N    117.44  3.000
 JHC  N5   C19  N    127.31  3.000
 JHC  H14  C2   C4   106.07  3.000
 JHC  H14  C2   C3   107.00  3.000
 JHC  C4   C2   C3   116.04  3.000
 JHC  H14  C2   C1   107.42  3.000
 JHC  C3   C2   C1   110.65  3.000
 JHC  C4   C2   C1   109.21  3.000
 JHC  N5   C20  C25  109.20  3.000
 JHC  C25  C20  C21  119.63  3.000
 JHC  N5   C20  C21  131.17  3.000
 JHC  H15  C21  C22  121.77  3.000
 JHC  H15  C21  C20  121.67  3.000
 JHC  C22  C21  C20  116.55  3.000
 JHC  CL   C22  C23  118.43  3.000
 JHC  C23  C22  C21  123.19  3.000
 JHC  CL   C22  C21  118.38  3.000
 JHC  H16  C23  C24  119.70  3.000
 JHC  H16  C23  C22  120.13  3.000
 JHC  C24  C23  C22  120.17  3.000
 JHC  H17  C24  C25  122.73  3.000
 JHC  H17  C24  C23  121.11  3.000
 JHC  C25  C24  C23  116.17  3.000
 JHC  O1   C25  C24  128.78  3.000
 JHC  C24  C25  C20  124.28  3.000
 JHC  O1   C25  C20  106.94  3.000
 JHC  H20  C3   H19  107.91  3.000
 JHC  H20  C3   H18  106.89  3.000
 JHC  H19  C3   H18  106.41  3.000
 JHC  H20  C3   C2   112.52  3.000
 JHC  H19  C3   C2   112.87  3.000
 JHC  H18  C3   C2   109.88  3.000
 JHC  H21  C4   N1   105.06  3.000
 JHC  H21  C4   C5   105.41  3.000
 JHC  N1   C4   C5   112.08  3.000
 JHC  H21  C4   C2   105.14  3.000
 JHC  C5   C4   C2   112.55  3.000
 JHC  N1   C4   C2   115.50  3.000
 JHC  H23  C5   H22  104.98  3.000
 JHC  H23  C5   C4   108.68  3.000
 JHC  H22  C5   C4   112.26  3.000
 JHC  H23  C5   N    110.15  3.000
 JHC  H22  C5   N    108.43  3.000
 JHC  C4   C5   N    112.10  3.000
 JHC  H25  C6   H24  107.12  3.000
 JHC  H25  C6   C7   109.67  3.000
 JHC  H24  C6   C7   109.47  3.000
 JHC  H25  C6   N    108.71  3.000
 JHC  H24  C6   N    109.54  3.000
 JHC  C7   C6   N    112.20  3.000
 JHC  H27  C7   H26  105.12  3.000
 JHC  H27  C7   C8   111.86  3.000
 JHC  H26  C7   C8   107.07  3.000
 JHC  H27  C7   C6   111.28  3.000
 JHC  H26  C7   C6   107.09  3.000
 JHC  C8   C7   C6   113.82  3.000
 JHC  H29  C8   H28  106.37  3.000
 JHC  H29  C8   N1   110.51  3.000
 JHC  H28  C8   N1   106.78  3.000
 JHC  H29  C8   C7   110.00  3.000
 JHC  H28  C8   C7   108.34  3.000
 JHC  N1   C8   C7   114.45  3.000
 JHC  C9   N1   C8   116.72  3.000
 JHC  C9   N1   C4   122.05  3.000
 JHC  C8   N1   C4   121.14  3.000
 JHC  N4   N2   N3   115.27  3.000
 JHC  N4   N2   C16  122.25  3.000
 JHC  N3   N2   C16  122.42  3.000
 JHC  N2   N3   C17  104.27  3.000
 JHC  N2   N4   C18  104.19  3.000
 JHC  C20  N5   C19  103.96  3.000
 JHC  C25  O1   C19  104.66  3.000
 JHC  N1   C9   C10  119.06  3.000
 JHC  C10  C9   O    117.11  3.000
 JHC  N1   C9   O    123.63  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
 JHC  CONST_01  C14  C12  C11  C10     0.00   0.0  0
 JHC  CONST_04  C14  C15  C16  C10     0.00   0.0  0
 JHC  CONST_05  N2   C16  C10  C11   180.00   0.0  0
 JHC  CONST_06  C15  C16  C10  C11     0.00   0.0  0
 JHC  CONST_07  C15  C14  C12  C11     0.00   0.0  0
 JHC  CONST_08  C16  C10  C11  C12     0.00   0.0  0
 JHC  CONST_09  C16  C15  C14  C12     0.00   0.0  0
 JHC  CONST_10  N2   C16  C15  C14   180.00   0.0  0
 JHC  CONST_13  C17  N3   N2   C16   180.00   0.0  0
 JHC  CONST_14  C18  N4   N2   C16   180.00   0.0  0
 JHC  CONST_15  N4   N2   N3   C17     0.00   0.0  0
 JHC  CONST_16  N2   N4   C18  C17     0.00   0.0  0
 JHC  CONST_17  N2   N3   C17  C18     0.00   0.0  0
 JHC  CONST_18  N3   N2   N4   C18     0.00   0.0  0
 JHC  CONST_19  C21  C20  N5   C19   180.00   0.0  0
 JHC  CONST_20  C25  C20  N5   C19     0.00   0.0  0
 JHC  CONST_21  C20  C25  O1   C19     0.00   0.0  0
 JHC  CONST_22  C24  C25  O1   C19   180.00   0.0  0
 JHC  CONST_23  O1   C19  N5   C20     0.00   0.0  0
 JHC  CONST_24  C23  C22  C21  C20     0.00   0.0  0
 JHC  CONST_25  C23  C24  C25  C20     0.00   0.0  0
 JHC  CONST_26  O1   C25  C20  C21   180.00   0.0  0
 JHC  CONST_27  C24  C25  C20  C21     0.00   0.0  0
 JHC  CONST_28  C24  C23  C22  C21     0.00   0.0  0
 JHC  CONST_29  N5   C20  C21  C22   180.00   0.0  0
 JHC  CONST_30  C25  C20  C21  C22     0.00   0.0  0
 JHC  CONST_31  C25  C24  C23  C22     0.00   0.0  0
 JHC  CONST_32  O1   C25  C24  C23   180.00   0.0  0
 JHC  CONST_33  N5   C20  C25  C24   180.00   0.0  0
 JHC  CONST_34  N5   C19  O1   C25     0.00   0.0  0
 JHC  CONST_35  N4   C18  C17  N3      0.00   0.0  0
 JHC  CONST_36  O1   C25  C20  N5      0.00   0.0  0
 JHC  CONST_37  C20  N5   C19  N     180.00   0.0  0
 JHC  CONST_38  C25  O1   C19  N     180.00   0.0  0
 JHC  CONST_39  C13  C12  C11  C10   180.00   0.0  0
 JHC  CONST_40  C9   C10  C11  C12   180.00   0.0  0
 JHC  CONST_41  C15  C14  C12  C13   180.00   0.0  0
 JHC  CONST_42  C9   C10  C16  C15   180.00   0.0  0
 JHC  CONST_43  CL   C22  C21  C20   180.00   0.0  0
 JHC  CONST_44  CL   C22  C23  C24   180.00   0.0  0
 JHC  CONST_45  N2   C16  C10  C9      0.00   0.0  0
 JHC  CONST_46  H11  C15  C16  C10   180.00   0.0  0
 JHC  CONST_47  H10  C14  C12  C11   180.00   0.0  0
 JHC  CONST_48  H6   C11  C12  C14   180.00   0.0  0
 JHC  CONST_49  H17  C24  C25  C20   180.00   0.0  0
 JHC  CONST_50  H16  C23  C22  C21   180.00   0.0  0
 JHC  CONST_51  H15  C21  C22  C23   180.00   0.0  0
 JHC  CONST_52  H12  C17  N3   N2    180.00   0.0  0
 JHC  CONST_53  H13  C18  N4   N2    180.00   0.0  0
 JHC  Var_01    N1   C9   C10  C11   104.14  30.0  2
 JHC  Var_02    H7   C13  C12  C11   105.02  30.0  2
 JHC  Var_03    H1   C    C1   C2   -176.80  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
 JHC  chir_01  C2  C4  C3  C1  negativ
 JHC  chir_02  C4  N1  C2  C5  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
 JHC  plan-1  C16  0.020
 JHC  plan-1  C17  0.020
 JHC  plan-1  C18  0.020
 JHC  plan-1  N2   0.020
 JHC  plan-1  N3   0.020
 JHC  plan-1  N4   0.020
 JHC  plan-1  H13  0.020
 JHC  plan-1  H12  0.020
 JHC  plan-2  C10  0.020
 JHC  plan-2  C11  0.020
 JHC  plan-2  C12  0.020
 JHC  plan-2  C13  0.020
 JHC  plan-2  C14  0.020
 JHC  plan-2  C15  0.020
 JHC  plan-2  C16  0.020
 JHC  plan-2  N2   0.020
 JHC  plan-2  H6   0.020
 JHC  plan-2  H10  0.020
 JHC  plan-2  H11  0.020
 JHC  plan-2  C9   0.020
 JHC  plan-3  N    0.020
 JHC  plan-3  C19  0.020
 JHC  plan-3  C20  0.020
 JHC  plan-3  C21  0.020
 JHC  plan-3  C22  0.020
 JHC  plan-3  C23  0.020
 JHC  plan-3  C24  0.020
 JHC  plan-3  C25  0.020
 JHC  plan-3  N5   0.020
 JHC  plan-3  O1   0.020
 JHC  plan-3  CL   0.020
 JHC  plan-3  H15  0.020
 JHC  plan-3  H16  0.020
 JHC  plan-3  H17  0.020
 JHC  plan-4  O    0.020
 JHC  plan-4  C10  0.020
 JHC  plan-4  C4   0.020
 JHC  plan-4  C8   0.020
 JHC  plan-4  N1   0.020
 JHC  plan-4  C9   0.020

