# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 05:14:17 2020
#   Inital geometry file: a 153 line input string
#   Ligand name: 1-[(3E)-5-tert-butyl-2-(4-methylphenyl)-1,2-dihydro-3H-pyrazol-3-ylidene]-3-{3-[(pyridin-3-yloxy)methyl]-1H-pyrazol-5-yl}urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(cc1)N2NC(=CC2=NC(=O)Nc3[nH]nc(COc4cccnc4)c3)C(C)(C)C
#
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
 4JZ  4JZ  1-[(3E)-5-tert-butyl-2-(4-methylphenyl)-1,2-dihydro-3H-pyrazol-3-ylidene]-3-{3-[(pyridin-3-yloxy)methyl]-1H-pyrazol-5-yl}urea  ligand  60  33  .  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_4JZ
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
 4JZ  C4    C  CH3   0  -0.650  -1.7616  -5.2689   0.0297
 4JZ  C7    C  CR16  0  -0.296  -5.2963   2.2434  -0.5842
 4JZ  C6    C  CR16  0  -0.256   7.3137  -0.2273   1.1402
 4JZ  C9    C  CR16  0  -0.251  -4.3899   1.2151  -0.7744
 4JZ  C13   C  CR15  0  -0.611  -1.7997  -2.3278  -0.1859
 4JZ  C20   C  CR5   0   0.557  -2.9321  -3.0968  -0.1692
 4JZ  C21   C  CR5   0   0.638   1.5004   1.9619  -0.0767
 4JZ  C8    C  CR16  0  -0.302  -6.3930   0.9921   1.1288
 4JZ  C18   C  CR6   0   0.325   6.9028   0.8559   0.3649
 4JZ  C16   C  CR6   0   0.099  -6.3159   2.1515   0.3639
 4JZ  C19   C  CR5   0   0.262   3.6614   2.3405  -0.2238
 4JZ  C1    C  CH3   0  -0.722  -7.3081   3.2641   0.5296
 4JZ  C2    C  CH3   0  -0.630  -3.5771  -4.9550  -1.6595
 4JZ  C3    C  CH3   0  -0.638  -4.1315  -5.0517   0.7901
 4JZ  C5    C  CR16  0  -0.305   8.6338  -0.6269   1.0779
 4JZ  C10   C  CR16  0  -0.268  -5.4825  -0.0422   0.9649
 4JZ  C11   C  CR16  0  -0.093   9.5067   0.0636   0.2450
 4JZ  C12   C  CR15  0  -0.536   2.6994   1.3170  -0.3200
 4JZ  C14   C  CR16  0  -0.188   7.8539   1.4873  -0.4360
 4JZ  C15   C  CH2   0  -0.273   5.1294   2.2236  -0.4283
 4JZ  C17   C  CR6   0   0.294  -4.4817   0.0696   0.0084
 4JZ  C22   C  CR5   0   0.566  -2.2068  -0.9614  -0.1788
 4JZ  C23   C  C     0   0.627  -0.2483   0.2481  -0.1786
 4JZ  C24   C  CT    0  -0.208  -3.1011  -4.5879  -0.2459
 4JZ  N25   N  NR15  0  -0.515   1.8085   3.2584   0.1363
 4JZ  N26   N  N     0  -0.388   9.1227   1.0948  -0.4900
 4JZ  N27   N  N     0  -0.304   3.1193   3.5067   0.0555
 4JZ  N28   N  NR15  0  -0.491  -4.0013  -2.2784  -0.0989
 4JZ  N29   N  NH1   0  -0.766   0.1941   1.5520  -0.0304
 4JZ  N30   N  N     0  -0.598  -1.5960   0.2041  -0.1217
 4JZ  N31   N  NR5   0  -0.435  -3.5719  -0.9892  -0.1854
 4JZ  O32   O  O     0  -0.522   0.5520  -0.6673  -0.3447
 4JZ  O33   O  O2    0  -0.465   5.6112   1.2165   0.4517
 4JZ  H4    H  HCH3  0   0.239  -1.3728  -5.0073   1.0148
 4JZ  H4A   H  HCH3  0   0.244  -1.8898  -6.3511  -0.0044
 4JZ  H4B   H  HCH3  0   0.238  -1.0097  -5.0044  -0.7152
 4JZ  H7    H  HCR6  0   0.256  -5.2152   3.1335  -1.1966
 4JZ  H9    H  HCR6  0   0.271  -3.6202   1.3013  -1.5271
 4JZ  H13   H  HCR5  0   0.286  -0.7869  -2.6826  -0.1788
 4JZ  H8    H  HCR6  0   0.258  -7.1682   0.8930   1.8786
 4JZ  H1    H  HCH3  0   0.251  -8.0161   3.2809  -0.3011
 4JZ  H1A   H  HCH3  0   0.246  -7.8825   3.1569   1.4486
 4JZ  H1B   H  HCH3  0   0.247  -6.8160   4.2367   0.5510
 4JZ  H2    H  HCH3  0   0.243  -3.7095  -6.0353  -1.7363
 4JZ  H2A   H  HCH3  0   0.231  -4.5317  -4.4877  -1.9056
 4JZ  H2B   H  HCH3  0   0.241  -2.8479  -4.6504  -2.4113
 4JZ  H3    H  HCH3  0   0.242  -3.8372  -4.7639   1.8002
 4JZ  H3A   H  HCH3  0   0.231  -5.1268  -4.6468   0.5988
 4JZ  H3B   H  HCH3  0   0.243  -4.2148  -6.1387   0.7596
 4JZ  H5    H  HCR6  0   0.273   8.9846  -1.4657   1.6635
 4JZ  H10   H  HCR6  0   0.276  -5.5511  -0.9245   1.5884
 4JZ  H11   H  HCR6  0   0.261  10.5481  -0.2286   0.1745
 4JZ  H12   H  HCR5  0   0.265   2.8626   0.2779  -0.5357
 4JZ  H14   H  HCR6  0   0.277   7.5960   2.3413  -1.0521
 4JZ  H15   H  HCH2  0   0.245   5.3515   1.9478  -1.4653
 4JZ  H15A  H  HCH2  0   0.248   5.6079   3.1873  -0.2262
 4JZ  HN25  H  HNR5  0   0.417   1.1703   4.0080   0.3506
 4JZ  HN28  H  HNR5  0   0.429  -4.9192  -2.4881  -0.4669
 4JZ  HN29  H  HNH1  0   0.403  -0.5184   2.2518   0.1094
 4JZ  H6    H  HCR6  0   0.280   6.6029  -0.7399   1.7762

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
 4JZ  C4   C24   single    1.528  0.020  1.528
 4JZ  C7   C9    aromatic  1.384  0.020  1.384
 4JZ  C7   C16   aromatic  1.395  0.020  1.395
 4JZ  C6   C18   aromatic  1.394  0.020  1.394
 4JZ  C6   C5    aromatic  1.381  0.020  1.381
 4JZ  C9   C17   aromatic  1.391  0.020  1.391
 4JZ  C13  C20   double    1.369  0.020  1.369
 4JZ  C13  C22   single    1.426  0.020  1.426
 4JZ  C20  C24   single    1.503  0.020  1.503
 4JZ  C20  N28   single    1.348  0.020  1.348
 4JZ  C21  C12   aromatic  1.383  0.020  1.383
 4JZ  C21  N25   aromatic  1.350  0.020  1.350
 4JZ  C21  N29   single    1.370  0.020  1.370
 4JZ  C8   C16   aromatic  1.391  0.020  1.391
 4JZ  C8   C10   aromatic  1.388  0.020  1.388
 4JZ  C18  C14   aromatic  1.395  0.020  1.395
 4JZ  C18  O33   single    1.344  0.020  1.344
 4JZ  C16  C1    single    1.500  0.020  1.500
 4JZ  C19  C12   aromatic  1.408  0.020  1.408
 4JZ  C19  C15   single    1.487  0.020  1.487
 4JZ  C19  N27   aromatic  1.316  0.020  1.316
 4JZ  C2   C24   single    1.536  0.020  1.536
 4JZ  C3   C24   single    1.533  0.020  1.533
 4JZ  C5   C11   aromatic  1.390  0.020  1.390
 4JZ  C10  C17   aromatic  1.389  0.020  1.389
 4JZ  C11  N26   aromatic  1.323  0.020  1.323
 4JZ  C14  N26   aromatic  1.329  0.020  1.329
 4JZ  C15  O33   single    1.421  0.020  1.421
 4JZ  C17  N31   single    1.409  0.020  1.409
 4JZ  C22  N30   double    1.317  0.020  1.317
 4JZ  C22  N31   single    1.365  0.020  1.365
 4JZ  C23  N29   single    1.385  0.020  1.385
 4JZ  C23  N30   single    1.350  0.020  1.350
 4JZ  C23  O32   double    1.227  0.020  1.227
 4JZ  N25  N27   aromatic  1.337  0.020  1.337
 4JZ  N28  N31   single    1.362  0.020  1.362
 4JZ  C4   H4    single    0.970  0.020  1.090
 4JZ  C4   H4A   single    0.970  0.020  1.090
 4JZ  C4   H4B   single    0.970  0.020  1.090
 4JZ  C7   H7    single    0.930  0.020  1.080
 4JZ  C6   H6    single    0.930  0.020  1.080
 4JZ  C9   H9    single    0.930  0.020  1.080
 4JZ  C13  H13   single    0.930  0.020  1.080
 4JZ  C8   H8    single    0.930  0.020  1.080
 4JZ  C1   H1    single    0.970  0.020  1.090
 4JZ  C1   H1A   single    0.970  0.020  1.090
 4JZ  C1   H1B   single    0.970  0.020  1.090
 4JZ  C2   H2    single    0.970  0.020  1.090
 4JZ  C2   H2A   single    0.970  0.020  1.090
 4JZ  C2   H2B   single    0.970  0.020  1.090
 4JZ  C3   H3    single    0.970  0.020  1.090
 4JZ  C3   H3A   single    0.970  0.020  1.090
 4JZ  C3   H3B   single    0.970  0.020  1.090
 4JZ  C5   H5    single    0.930  0.020  1.080
 4JZ  C10  H10   single    0.930  0.020  1.080
 4JZ  C11  H11   single    0.930  0.020  1.080
 4JZ  C12  H12   single    0.930  0.020  1.080
 4JZ  C14  H14   single    0.930  0.020  1.080
 4JZ  C15  H15   single    0.970  0.020  1.090
 4JZ  C15  H15A  single    0.970  0.020  1.090
 4JZ  N25  HN25  single    0.860  0.020  1.020
 4JZ  N28  HN28  single    0.890  0.020  1.040
 4JZ  N29  HN29  single    0.860  0.020  1.020

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
 4JZ  H4B   C4   H4A  107.48  3.000
 4JZ  H4B   C4   H4   108.23  3.000
 4JZ  H4A   C4   H4   107.95  3.000
 4JZ  H4B   C4   C24  111.90  3.000
 4JZ  H4A   C4   C24  109.49  3.000
 4JZ  H4    C4   C24  111.62  3.000
 4JZ  H7    C7   C16  119.53  3.000
 4JZ  H7    C7   C9   118.93  3.000
 4JZ  C16   C7   C9   121.53  3.000
 4JZ  H6    C6   C5   121.14  3.000
 4JZ  H6    C6   C18  120.07  3.000
 4JZ  C5    C6   C18  118.79  3.000
 4JZ  H9    C9   C17  120.34  3.000
 4JZ  H9    C9   C7   120.22  3.000
 4JZ  C17   C9   C7   119.44  3.000
 4JZ  H13   C13  C22  125.90  3.000
 4JZ  H13   C13  C20  126.50  3.000
 4JZ  C22   C13  C20  107.58  3.000
 4JZ  N28   C20  C24  121.05  3.000
 4JZ  N28   C20  C13  108.40  3.000
 4JZ  C24   C20  C13  130.53  3.000
 4JZ  N29   C21  N25  119.99  3.000
 4JZ  N29   C21  C12  133.88  3.000
 4JZ  N25   C21  C12  106.13  3.000
 4JZ  H8    C8   C10  118.90  3.000
 4JZ  H8    C8   C16  119.77  3.000
 4JZ  C10   C8   C16  121.32  3.000
 4JZ  O33   C18  C14  124.83  3.000
 4JZ  O33   C18  C6   117.13  3.000
 4JZ  C14   C18  C6   118.05  3.000
 4JZ  C1    C16  C8   121.39  3.000
 4JZ  C1    C16  C7   120.63  3.000
 4JZ  C8    C16  C7   117.97  3.000
 4JZ  N27   C19  C15  120.38  3.000
 4JZ  N27   C19  C12  112.16  3.000
 4JZ  C15   C19  C12  127.45  3.000
 4JZ  H1B   C1   H1A  108.01  3.000
 4JZ  H1B   C1   H1   107.10  3.000
 4JZ  H1A   C1   H1   107.55  3.000
 4JZ  H1B   C1   C16  111.43  3.000
 4JZ  H1A   C1   C16  111.66  3.000
 4JZ  H1    C1   C16  110.88  3.000
 4JZ  H2B   C2   H2A  108.05  3.000
 4JZ  H2B   C2   H2   108.01  3.000
 4JZ  H2A   C2   H2   107.58  3.000
 4JZ  H2B   C2   C24  111.12  3.000
 4JZ  H2A   C2   C24  112.11  3.000
 4JZ  H2    C2   C24  109.82  3.000
 4JZ  H3B   C3   H3A  107.16  3.000
 4JZ  H3B   C3   H3   108.03  3.000
 4JZ  H3A   C3   H3   108.09  3.000
 4JZ  H3B   C3   C24  109.51  3.000
 4JZ  H3A   C3   C24  112.48  3.000
 4JZ  H3    C3   C24  111.39  3.000
 4JZ  H5    C5   C11  120.39  3.000
 4JZ  H5    C5   C6   120.68  3.000
 4JZ  C11   C5   C6   118.93  3.000
 4JZ  H10   C10  C17  120.53  3.000
 4JZ  H10   C10  C8   119.85  3.000
 4JZ  C17   C10  C8   119.62  3.000
 4JZ  H11   C11  N26  116.92  3.000
 4JZ  H11   C11  C5   120.56  3.000
 4JZ  N26   C11  C5   122.52  3.000
 4JZ  H12   C12  C19  127.84  3.000
 4JZ  H12   C12  C21  128.19  3.000
 4JZ  C19   C12  C21  103.97  3.000
 4JZ  H14   C14  N26  115.89  3.000
 4JZ  H14   C14  C18  121.38  3.000
 4JZ  N26   C14  C18  122.73  3.000
 4JZ  H15A  C15  H15  107.92  3.000
 4JZ  H15A  C15  O33  111.18  3.000
 4JZ  H15   C15  O33  109.81  3.000
 4JZ  H15A  C15  C19  109.69  3.000
 4JZ  H15   C15  C19  110.49  3.000
 4JZ  O33   C15  C19  107.77  3.000
 4JZ  N31   C17  C10  119.96  3.000
 4JZ  N31   C17  C9   119.93  3.000
 4JZ  C10   C17  C9   120.10  3.000
 4JZ  N31   C22  N30  118.81  3.000
 4JZ  N31   C22  C13  105.42  3.000
 4JZ  N30   C22  C13  135.71  3.000
 4JZ  O32   C23  N30  129.24  3.000
 4JZ  O32   C23  N29  120.56  3.000
 4JZ  N30   C23  N29  110.20  3.000
 4JZ  C3    C24  C2   109.96  3.000
 4JZ  C3    C24  C20  109.96  3.000
 4JZ  C2    C24  C20  108.60  3.000
 4JZ  C3    C24  C4   109.42  3.000
 4JZ  C2    C24  C4   109.34  3.000
 4JZ  C20   C24  C4   109.54  3.000
 4JZ  HN25  N25  N27  119.72  3.000
 4JZ  HN25  N25  C21  127.14  3.000
 4JZ  N27   N25  C21  113.14  3.000
 4JZ  C14   N26  C11  118.99  3.000
 4JZ  N25   N27  C19  104.61  3.000
 4JZ  HN28  N28  N31  117.37  3.000
 4JZ  HN28  N28  C20  125.11  3.000
 4JZ  N31   N28  C20  108.74  3.000
 4JZ  HN29  N29  C23  116.27  3.000
 4JZ  HN29  N29  C21  118.08  3.000
 4JZ  C23   N29  C21  125.64  3.000
 4JZ  C23   N30  C22  119.35  3.000
 4JZ  N28   N31  C22  109.53  3.000
 4JZ  N28   N31  C17  119.93  3.000
 4JZ  C22   N31  C17  129.01  3.000
 4JZ  C15   O33  C18  118.42  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
 4JZ  CONST_01  C10   C17  C9   C7      0.00   0.0  0
 4JZ  CONST_02  C10   C8   C16  C7      0.00   0.0  0
 4JZ  CONST_03  N26   C14  C18  C6      0.00   0.0  0
 4JZ  CONST_04  N26   C11  C5   C6      0.00   0.0  0
 4JZ  CONST_05  C8    C16  C7   C9      0.00   0.0  0
 4JZ  CONST_06  C8    C10  C17  C9      0.00   0.0  0
 4JZ  CONST_07  N27   C19  C12  C21     0.00   0.0  0
 4JZ  CONST_08  C19   N27  N25  C21     0.00   0.0  0
 4JZ  CONST_09  C11   C5   C6   C18     0.00   0.0  0
 4JZ  CONST_10  C11   N26  C14  C18     0.00   0.0  0
 4JZ  CONST_11  C17   C9   C7   C16     0.00   0.0  0
 4JZ  CONST_12  C17   C10  C8   C16     0.00   0.0  0
 4JZ  CONST_13  N25   C21  C12  C19     0.00   0.0  0
 4JZ  CONST_14  C14   C18  C6   C5      0.00   0.0  0
 4JZ  CONST_15  C14   N26  C11  C5      0.00   0.0  0
 4JZ  CONST_16  N27   N25  C21  C12     0.00   0.0  0
 4JZ  CONST_17  N25   N27  C19  C12     0.00   0.0  0
 4JZ  CONST_18  N31   C17  C9   C7    180.00   0.0  0
 4JZ  CONST_19  N31   C17  C10  C8    180.00   0.0  0
 4JZ  CONST_20  C17   N31  C22  C13   180.00   0.0  0
 4JZ  CONST_21  N28   N31  C22  C13     0.00   0.0  0
 4JZ  CONST_22  C1    C16  C7   C9    180.00   0.0  0
 4JZ  CONST_23  C15   C19  C12  C21   180.00   0.0  0
 4JZ  CONST_24  N29   C21  C12  C19   180.00   0.0  0
 4JZ  CONST_25  C10   C8   C16  C1    180.00   0.0  0
 4JZ  CONST_26  O33   C18  C6   C5    180.00   0.0  0
 4JZ  CONST_27  N25   N27  C19  C15   180.00   0.0  0
 4JZ  CONST_28  O33   C18  C14  N26   180.00   0.0  0
 4JZ  CONST_29  N29   C21  N25  N27   180.00   0.0  0
 4JZ  CONST_30  N30   C22  N31  C17     0.00   0.0  0
 4JZ  CONST_31  N30   C22  N31  N28   180.00   0.0  0
 4JZ  CONST_32  H8    C8   C16  C7    180.00   0.0  0
 4JZ  CONST_33  H14   C14  C18  C6    180.00   0.0  0
 4JZ  CONST_34  H11   C11  C5   C6    180.00   0.0  0
 4JZ  CONST_35  H10   C10  C17  C9    180.00   0.0  0
 4JZ  CONST_36  H7    C7   C16  C8    180.00   0.0  0
 4JZ  CONST_37  H5    C5   C6   C18   180.00   0.0  0
 4JZ  CONST_38  H9    C9   C7   C16   180.00   0.0  0
 4JZ  CONST_39  HN25  N25  N27  C19   180.00   0.0  0
 4JZ  CONST_40  H6    C6   C5   C11   180.00   0.0  0
 4JZ  CONST_41  H12   C12  C21  N25   180.00   0.0  0
 4JZ  CONST_42  C23   N29  C21  C12     0.00   0.0  0
 4JZ  CONST_43  N25   C21  N29  C23   180.00   0.0  0
 4JZ  CONST_44  C23   N30  C22  C13     0.00   0.0  0
 4JZ  CONST_45  N31   C22  N30  C23   180.00   0.0  0
 4JZ  CONST_46  HN29  N29  C21  C12   180.00   0.0  0
 4JZ  CONST_47  O32   C23  N29  C21     0.00   0.0  0
 4JZ  CONST_48  O32   C23  N30  C22     0.00   0.0  0
 4JZ  CONST_49  N30   C23  N29  C21   180.00   0.0  0
 4JZ  CONST_50  N29   C23  N30  C22   180.00   0.0  0
 4JZ  Var_01    C22   N31  C17  C9     54.19  30.0  2
 4JZ  Var_02    C13   C20  C24  C4     15.54  30.0  2
 4JZ  Var_03    C19   C15  O33  C18   174.55  30.0  1
 4JZ  Var_04    O33   C15  C19  C12   -55.63  30.0  2
 4JZ  Var_05    H1    C1   C16  C7     73.69  30.0  2
 4JZ  Var_06    H4    C4   C24  C20    59.29  30.0  3
 4JZ  Var_07    H2    C2   C24  C20  -179.82  30.0  3
 4JZ  Var_08    H3    C3   C24  C20   -57.99  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
 4JZ  plan-1  C21   0.020
 4JZ  plan-1  C19   0.020
 4JZ  plan-1  C12   0.020
 4JZ  plan-1  C15   0.020
 4JZ  plan-1  N25   0.020
 4JZ  plan-1  N27   0.020
 4JZ  plan-1  N29   0.020
 4JZ  plan-1  H12   0.020
 4JZ  plan-1  HN25  0.020
 4JZ  plan-2  C7    0.020
 4JZ  plan-2  C9    0.020
 4JZ  plan-2  C8    0.020
 4JZ  plan-2  C16   0.020
 4JZ  plan-2  C1    0.020
 4JZ  plan-2  C10   0.020
 4JZ  plan-2  C17   0.020
 4JZ  plan-2  N31   0.020
 4JZ  plan-2  H7    0.020
 4JZ  plan-2  H9    0.020
 4JZ  plan-2  H8    0.020
 4JZ  plan-2  H10   0.020
 4JZ  plan-3  C6    0.020
 4JZ  plan-3  C18   0.020
 4JZ  plan-3  C5    0.020
 4JZ  plan-3  C11   0.020
 4JZ  plan-3  C14   0.020
 4JZ  plan-3  N26   0.020
 4JZ  plan-3  O33   0.020
 4JZ  plan-3  H5    0.020
 4JZ  plan-3  H11   0.020
 4JZ  plan-3  H14   0.020
 4JZ  plan-3  H6    0.020
 4JZ  plan-4  C13   0.020
 4JZ  plan-4  C20   0.020
 4JZ  plan-4  C21   0.020
 4JZ  plan-4  C17   0.020
 4JZ  plan-4  C22   0.020
 4JZ  plan-4  C23   0.020
 4JZ  plan-4  C24   0.020
 4JZ  plan-4  N28   0.020
 4JZ  plan-4  N29   0.020
 4JZ  plan-4  N30   0.020
 4JZ  plan-4  N31   0.020
 4JZ  plan-4  O32   0.020
 4JZ  plan-4  H13   0.020
 4JZ  plan-4  HN28  0.020
 4JZ  plan-4  HN29  0.020

