# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 05:27:55 2020
#   Inital geometry file: a 158 line input string
#   Ligand name: 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(4-methoxy-2-methylphenyl)-1H-pyrazol-5-yl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(c(C)c1)c2cc([nH]n2)NC(=O)Nc3cc(nn3c4ccc(C)cc4)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
 0YH  0YH  1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(4-methoxy-2-methylphenyl)-1H-pyrazol-5-yl]urea  ligand  64  34  .  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_0YH
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
 0YH  C1   C  CH3   0  -0.720    6.9421   3.9704  -0.0232
 0YH  C2   C  CH3   0  -0.732   -5.7501   3.2014  -1.1285
 0YH  C3   C  CH3   0  -0.632    3.4608  -4.9455  -1.6625
 0YH  C4   C  CH3   0  -0.639    3.2822  -5.2504   0.8122
 0YH  C5   C  CH3   0  -0.638    5.4915  -4.7185  -0.2244
 0YH  C6   C  CH3   0  -0.437   -9.5302  -1.2997   0.5263
 0YH  C7   C  CR16  0  -0.292    5.0723   2.5272  -0.8952
 0YH  C8   C  CR16  0  -0.298    6.5321   1.6116   0.7597
 0YH  C9   C  CR16  0  -0.285    4.3443   1.3468  -0.9167
 0YH  C10  C  CR16  0  -0.256    5.8037   0.4334   0.7645
 0YH  C11  C  CR16  0  -0.387   -6.8270  -0.5489   0.7048
 0YH  C12  C  CR16  0  -0.295   -5.5148  -0.1010   0.7510
 0YH  C13  C  CR16  0  -0.393   -7.3925   1.4446  -0.5099
 0YH  C14  C  CR15  0  -0.526   -2.5958   0.5988   0.2147
 0YH  C15  C  CR15  0  -0.545    2.3938  -2.4268   0.0087
 0YH  C16  C  CR6   0   0.099    6.1747   2.6823  -0.0586
 0YH  C17  C  CR6   0   0.099   -6.0815   1.8961  -0.4636
 0YH  C18  C  CR6   0   0.272    4.7035   0.3020  -0.0735
 0YH  C19  C  CR6   0   0.389   -7.7819   0.2358   0.0680
 0YH  C20  C  CR6   0   0.028   -5.1141   1.1062   0.1864
 0YH  C21  C  CR5   0   0.214   -3.6978   1.4825   0.2862
 0YH  C22  C  CR5   0   0.351    3.6737  -3.0028  -0.1550
 0YH  C23  C  CR5   0   0.628   -1.4979   1.4132   0.3908
 0YH  C24  C  CR5   0   0.649    2.6308  -1.0739   0.0671
 0YH  C25  C  C     0   0.753    0.4512  -0.0102   0.1372
 0YH  C26  C  CT    0  -0.187    3.9863  -4.4688  -0.3021
 0YH  N27  N  NR15  0  -0.505   -1.9719   2.6636   0.5472
 0YH  N28  N  N     0  -0.300   -3.3036   2.7260   0.4908
 0YH  N29  N  N     0  -0.316    4.6096  -2.0813  -0.1945
 0YH  N30  N  NH1   0  -0.796   -0.1381   1.1872   0.4378
 0YH  N31  N  NH1   0  -0.799    1.8125   0.0167   0.2858
 0YH  N32  N  NR5   0  -0.455    3.9696  -0.9036  -0.0776
 0YH  O33  O  O     0  -0.478   -0.1668  -0.9905  -0.2231
 0YH  H1   H  HCH3  0   0.252    6.5041   4.6631   0.6985
 0YH  H2   H  HCH3  0   0.246    7.9795   3.8113   0.2689
 0YH  H3   H  HCH3  0   0.247    6.9351   4.4676  -0.9927
 0YH  H4   H  HCH3  0   0.247   -5.5534   3.9848  -0.3970
 0YH  H5   H  HCH3  0   0.241   -4.8593   3.1232  -1.7516
 0YH  H6   H  HCH3  0   0.242   -6.5763   3.5297  -1.7576
 0YH  H7   H  HCH3  0   0.229    2.3855  -4.7836  -1.7542
 0YH  H8   H  HCH3  0   0.228    3.9511  -4.4170  -2.4819
 0YH  H9   H  HCH3  0   0.227    3.6487  -6.0136  -1.7904
 0YH  H10  H  HCH3  0   0.229    3.4899  -6.3179   0.7154
 0YH  H11  H  HCH3  0   0.230    3.6217  -4.9295   1.7982
 0YH  H12  H  HCH3  0   0.228    2.1989  -5.1238   0.7731
 0YH  H13  H  HCH3  0   0.227    6.0304  -4.1846  -1.0074
 0YH  H14  H  HCH3  0   0.225    5.9028  -4.4074   0.7372
 0YH  H15  H  HCH3  0   0.226    5.6956  -5.7838  -0.3453
 0YH  H16  H  HCH3  0   0.260  -10.5951  -1.3667   0.3186
 0YH  H17  H  HCH3  0   0.228   -9.0304  -2.1665   0.0863
 0YH  H18  H  HCH3  0   0.228   -9.3823  -1.3211   1.6093
 0YH  H19  H  HCR6  0   0.257    4.7829   3.3341  -1.5575
 0YH  H20  H  HCR6  0   0.257    7.3914   1.7009   1.4131
 0YH  H21  H  HCR6  0   0.283    3.5137   1.2398  -1.6027
 0YH  H22  H  HCR6  0   0.269    6.0899  -0.3833   1.4137
 0YH  H23  H  HCR6  0   0.277   -7.0771  -1.4934   1.1676
 0YH  H24  H  HCR6  0   0.253   -4.7824  -0.7147   1.2610
 0YH  H25  H  HCR6  0   0.254   -8.1414   2.0407  -1.0191
 0YH  H26  H  HCR5  0   0.272   -2.6139  -0.4617   0.0452
 0YH  H27  H  HCR5  0   0.270    1.4490  -2.9323   0.0921
 0YH  H28  H  HNR5  0   0.421   -1.4392   3.5060   0.7000
 0YH  H29  H  HNH1  0   0.423    0.4413   1.9730   0.6912
 0YH  H30  H  HNH1  0   0.424    2.2524   0.8518   0.6461
 0YH  O34  O  O2    0  -0.471   -9.0845  -0.0853  -0.0440

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
 0YH  O34  C6   single    1.414  0.020  1.414
 0YH  O34  C19  single    1.346  0.020  1.346
 0YH  C4   C26  single    1.532  0.020  1.532
 0YH  C3   C26  single    1.534  0.020  1.534
 0YH  C11  C19  aromatic  1.390  0.020  1.390
 0YH  C11  C12  aromatic  1.387  0.020  1.387
 0YH  C19  C13  aromatic  1.395  0.020  1.395
 0YH  C26  C5   single    1.528  0.020  1.528
 0YH  C26  C22  single    1.506  0.020  1.506
 0YH  C12  C20  aromatic  1.392  0.020  1.392
 0YH  C13  C17  aromatic  1.387  0.020  1.387
 0YH  C22  C15  aromatic  1.413  0.020  1.413
 0YH  C22  N29  aromatic  1.314  0.020  1.314
 0YH  C15  C24  aromatic  1.375  0.020  1.375
 0YH  C20  C17  aromatic  1.408  0.020  1.408
 0YH  C20  C21  single    1.469  0.020  1.469
 0YH  C17  C2   single    1.502  0.020  1.502
 0YH  O33  C25  double    1.214  0.020  1.214
 0YH  C14  C21  aromatic  1.414  0.020  1.414
 0YH  C14  C23  aromatic  1.378  0.020  1.378
 0YH  C21  N28  aromatic  1.320  0.020  1.320
 0YH  N29  N32  aromatic  1.346  0.020  1.346
 0YH  C24  N31  single    1.381  0.020  1.381
 0YH  C24  N32  aromatic  1.357  0.020  1.357
 0YH  C25  N31  single    1.370  0.020  1.370
 0YH  C25  N30  single    1.368  0.020  1.368
 0YH  C23  N30  single    1.379  0.020  1.379
 0YH  C23  N27  aromatic  1.346  0.020  1.346
 0YH  N32  C18  single    1.411  0.020  1.411
 0YH  N28  N27  aromatic  1.334  0.020  1.334
 0YH  C18  C10  aromatic  1.389  0.020  1.389
 0YH  C18  C9   aromatic  1.390  0.020  1.390
 0YH  C10  C8   aromatic  1.385  0.020  1.385
 0YH  C9   C7   aromatic  1.387  0.020  1.387
 0YH  C8   C16  aromatic  1.394  0.020  1.394
 0YH  C7   C16  aromatic  1.393  0.020  1.393
 0YH  C16  C1   single    1.500  0.020  1.500
 0YH  C1   H1   single    0.970  0.020  1.090
 0YH  C1   H2   single    0.970  0.020  1.090
 0YH  C1   H3   single    0.970  0.020  1.090
 0YH  C2   H4   single    0.970  0.020  1.090
 0YH  C2   H5   single    0.970  0.020  1.090
 0YH  C2   H6   single    0.970  0.020  1.090
 0YH  C3   H7   single    0.970  0.020  1.090
 0YH  C3   H8   single    0.970  0.020  1.090
 0YH  C3   H9   single    0.970  0.020  1.090
 0YH  C4   H10  single    0.970  0.020  1.090
 0YH  C4   H11  single    0.970  0.020  1.090
 0YH  C4   H12  single    0.970  0.020  1.090
 0YH  C5   H13  single    0.970  0.020  1.090
 0YH  C5   H14  single    0.970  0.020  1.090
 0YH  C5   H15  single    0.970  0.020  1.090
 0YH  C6   H16  single    0.970  0.020  1.090
 0YH  C6   H17  single    0.970  0.020  1.090
 0YH  C6   H18  single    0.970  0.020  1.090
 0YH  C7   H19  single    0.930  0.020  1.080
 0YH  C8   H20  single    0.930  0.020  1.080
 0YH  C9   H21  single    0.930  0.020  1.080
 0YH  C10  H22  single    0.930  0.020  1.080
 0YH  C11  H23  single    0.930  0.020  1.080
 0YH  C12  H24  single    0.930  0.020  1.080
 0YH  C13  H25  single    0.930  0.020  1.080
 0YH  C14  H26  single    0.930  0.020  1.080
 0YH  C15  H27  single    0.930  0.020  1.080
 0YH  N27  H28  single    0.860  0.020  1.020
 0YH  N30  H29  single    0.860  0.020  1.020
 0YH  N31  H30  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
 0YH  H3   C1   H2   108.14  3.000
 0YH  H3   C1   H1   107.22  3.000
 0YH  H2   C1   H1   107.30  3.000
 0YH  H3   C1   C16  111.57  3.000
 0YH  H2   C1   C16  111.60  3.000
 0YH  H1   C1   C16  110.80  3.000
 0YH  H6   C2   H5   108.15  3.000
 0YH  H6   C2   H4   107.93  3.000
 0YH  H5   C2   H4   106.72  3.000
 0YH  H6   C2   C17  110.51  3.000
 0YH  H5   C2   C17  111.78  3.000
 0YH  H4   C2   C17  111.56  3.000
 0YH  H9   C3   H8   107.97  3.000
 0YH  H9   C3   H7   107.75  3.000
 0YH  H8   C3   H7   107.92  3.000
 0YH  H9   C3   C26  110.42  3.000
 0YH  H8   C3   C26  111.18  3.000
 0YH  H7   C3   C26  111.46  3.000
 0YH  H12  C4   H11  107.88  3.000
 0YH  H12  C4   H10  107.40  3.000
 0YH  H11  C4   H10  107.97  3.000
 0YH  H12  C4   C26  111.77  3.000
 0YH  H11  C4   C26  111.35  3.000
 0YH  H10  C4   C26  110.29  3.000
 0YH  H15  C5   H14  107.78  3.000
 0YH  H15  C5   H13  107.82  3.000
 0YH  H14  C5   H13  107.87  3.000
 0YH  H15  C5   C26  109.77  3.000
 0YH  H14  C5   C26  111.69  3.000
 0YH  H13  C5   C26  111.75  3.000
 0YH  H18  C6   H17  108.75  3.000
 0YH  H18  C6   H16  108.70  3.000
 0YH  H17  C6   H16  108.80  3.000
 0YH  H18  C6   O34  111.95  3.000
 0YH  H17  C6   O34  112.00  3.000
 0YH  H16  C6   O34  106.54  3.000
 0YH  H19  C7   C16  119.72  3.000
 0YH  H19  C7   C9   118.96  3.000
 0YH  C16  C7   C9   121.31  3.000
 0YH  H20  C8   C16  119.61  3.000
 0YH  H20  C8   C10  119.02  3.000
 0YH  C16  C8   C10  121.36  3.000
 0YH  H21  C9   C18  120.56  3.000
 0YH  H21  C9   C7   119.78  3.000
 0YH  C18  C9   C7   119.65  3.000
 0YH  H22  C10  C18  120.00  3.000
 0YH  H22  C10  C8   120.34  3.000
 0YH  C18  C10  C8   119.66  3.000
 0YH  H23  C11  C19  122.02  3.000
 0YH  H23  C11  C12  119.11  3.000
 0YH  C19  C11  C12  118.86  3.000
 0YH  H24  C12  C20  119.20  3.000
 0YH  H24  C12  C11  118.19  3.000
 0YH  C20  C12  C11  122.60  3.000
 0YH  H25  C13  C19  118.56  3.000
 0YH  H25  C13  C17  119.31  3.000
 0YH  C19  C13  C17  122.13  3.000
 0YH  H26  C14  C23  128.10  3.000
 0YH  H26  C14  C21  127.71  3.000
 0YH  C23  C14  C21  104.18  3.000
 0YH  H27  C15  C24  127.67  3.000
 0YH  H27  C15  C22  127.84  3.000
 0YH  C24  C15  C22  104.48  3.000
 0YH  C8   C16  C7   118.03  3.000
 0YH  C7   C16  C1   120.99  3.000
 0YH  C8   C16  C1   120.97  3.000
 0YH  C20  C17  C13  118.82  3.000
 0YH  C20  C17  C2   122.71  3.000
 0YH  C13  C17  C2   118.46  3.000
 0YH  N32  C18  C10  119.63  3.000
 0YH  C10  C18  C9   119.97  3.000
 0YH  N32  C18  C9   120.40  3.000
 0YH  O34  C19  C13  116.25  3.000
 0YH  C13  C19  C11  119.14  3.000
 0YH  O34  C19  C11  124.61  3.000
 0YH  C21  C20  C17  123.38  3.000
 0YH  C21  C20  C12  118.18  3.000
 0YH  C17  C20  C12  118.44  3.000
 0YH  N28  C21  C20  122.66  3.000
 0YH  N28  C21  C14  111.32  3.000
 0YH  C20  C21  C14  126.00  3.000
 0YH  N29  C22  C26  122.12  3.000
 0YH  N29  C22  C15  111.27  3.000
 0YH  C26  C22  C15  126.59  3.000
 0YH  N30  C23  N27  119.69  3.000
 0YH  N27  C23  C14  106.45  3.000
 0YH  N30  C23  C14  133.86  3.000
 0YH  N32  C24  N31  120.16  3.000
 0YH  N32  C24  C15  106.80  3.000
 0YH  N31  C24  C15  132.98  3.000
 0YH  O33  C25  N31  123.65  3.000
 0YH  N31  C25  N30  112.78  3.000
 0YH  O33  C25  N30  123.57  3.000
 0YH  C22  C26  C5   111.02  3.000
 0YH  C22  C26  C4   109.27  3.000
 0YH  C5   C26  C4   109.41  3.000
 0YH  C22  C26  C3   108.54  3.000
 0YH  C5   C26  C3   109.37  3.000
 0YH  C4   C26  C3   109.20  3.000
 0YH  H28  N27  N28  119.65  3.000
 0YH  H28  N27  C23  127.41  3.000
 0YH  N28  N27  C23  112.95  3.000
 0YH  N27  N28  C21  105.10  3.000
 0YH  N32  N29  C22  105.80  3.000
 0YH  H29  N30  C25  119.32  3.000
 0YH  H29  N30  C23  116.57  3.000
 0YH  C25  N30  C23  124.10  3.000
 0YH  H30  N31  C25  119.19  3.000
 0YH  H30  N31  C24  116.82  3.000
 0YH  C25  N31  C24  123.80  3.000
 0YH  N29  N32  C24  111.64  3.000
 0YH  C24  N32  C18  128.30  3.000
 0YH  N29  N32  C18  120.04  3.000
 0YH  C19  O34  C6   118.45  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
 0YH  CONST_01  N32  C18  C9   C7    180.00   0.0  0
 0YH  CONST_02  C10  C18  C9   C7      0.00   0.0  0
 0YH  CONST_03  C10  C8   C16  C7      0.00   0.0  0
 0YH  CONST_04  N32  C18  C10  C8    180.00   0.0  0
 0YH  CONST_05  C9   C18  C10  C8      0.00   0.0  0
 0YH  CONST_06  C9   C7   C16  C8      0.00   0.0  0
 0YH  CONST_11  C17  C13  C19  C11     0.00   0.0  0
 0YH  CONST_12  C17  C20  C12  C11     0.00   0.0  0
 0YH  CONST_13  C21  C20  C12  C11   180.00   0.0  0
 0YH  CONST_14  C13  C19  C11  C12     0.00   0.0  0
 0YH  CONST_15  C13  C17  C20  C12     0.00   0.0  0
 0YH  CONST_18  C21  C20  C17  C13   180.00   0.0  0
 0YH  CONST_20  N27  N28  C21  C14     0.00   0.0  0
 0YH  CONST_21  N28  N27  C23  C14     0.00   0.0  0
 0YH  CONST_22  N32  N29  C22  C15     0.00   0.0  0
 0YH  CONST_23  N29  N32  C24  C15     0.00   0.0  0
 0YH  CONST_24  C18  N32  C24  C15   180.00   0.0  0
 0YH  CONST_25  C18  C10  C8   C16     0.00   0.0  0
 0YH  CONST_26  C18  C9   C7   C16     0.00   0.0  0
 0YH  CONST_28  C22  N29  N32  C18   180.00   0.0  0
 0YH  CONST_29  C20  C12  C11  C19     0.00   0.0  0
 0YH  CONST_30  C20  C17  C13  C19     0.00   0.0  0
 0YH  CONST_31  C23  C14  C21  C20   180.00   0.0  0
 0YH  CONST_32  N27  N28  C21  C20   180.00   0.0  0
 0YH  CONST_33  N27  C23  C14  C21     0.00   0.0  0
 0YH  CONST_34  C23  N27  N28  C21     0.00   0.0  0
 0YH  CONST_35  N32  C24  C15  C22     0.00   0.0  0
 0YH  CONST_36  C24  N32  N29  C22     0.00   0.0  0
 0YH  CONST_37  N28  C21  C14  C23     0.00   0.0  0
 0YH  CONST_38  N29  C22  C15  C24     0.00   0.0  0
 0YH  CONST_39  C10  C8   C16  C1    180.00   0.0  0
 0YH  CONST_40  C9   C7   C16  C1    180.00   0.0  0
 0YH  CONST_41  C19  C13  C17  C2    180.00   0.0  0
 0YH  CONST_42  C12  C20  C17  C2    180.00   0.0  0
 0YH  CONST_43  C21  C20  C17  C2      0.00   0.0  0
 0YH  CONST_44  O34  C19  C11  C12   180.00   0.0  0
 0YH  CONST_45  O34  C19  C13  C17   180.00   0.0  0
 0YH  CONST_46  N31  C24  N32  C18     0.00   0.0  0
 0YH  CONST_47  N30  C23  C14  C21   180.00   0.0  0
 0YH  CONST_48  N31  C24  C15  C22   180.00   0.0  0
 0YH  CONST_49  C26  C22  C15  C24   180.00   0.0  0
 0YH  CONST_50  N32  N29  C22  C26   180.00   0.0  0
 0YH  CONST_51  N30  C23  N27  N28   180.00   0.0  0
 0YH  CONST_52  N31  C24  N32  N29   180.00   0.0  0
 0YH  CONST_53  H20  C8   C16  C7    180.00   0.0  0
 0YH  CONST_54  H19  C7   C16  C8    180.00   0.0  0
 0YH  CONST_55  H22  C10  C18  C9    180.00   0.0  0
 0YH  CONST_56  H21  C9   C18  C10   180.00   0.0  0
 0YH  CONST_57  H25  C13  C19  C11   180.00   0.0  0
 0YH  CONST_58  H23  C11  C19  C13   180.00   0.0  0
 0YH  CONST_59  H28  N27  C23  C14   180.00   0.0  0
 0YH  CONST_60  H24  C12  C20  C17   180.00   0.0  0
 0YH  CONST_61  H26  C14  C21  C20     0.00   0.0  0
 0YH  CONST_62  H27  C15  C22  N29   180.00   0.0  0
 0YH  CONST_63  C25  N30  C23  C14     0.00   0.0  0
 0YH  CONST_66  N27  C23  N30  C25   180.00   0.0  0
 0YH  CONST_67  H29  N30  C23  C14   180.00   0.0  0
 0YH  CONST_69  O33  C25  N30  C23     0.00   0.0  0
 0YH  CONST_70  O33  C25  N31  C24     0.00   0.0  0
 0YH  CONST_71  N31  C25  N30  C23   180.00   0.0  0
 0YH  CONST_72  N30  C25  N31  C24   180.00   0.0  0
 0YH  Var_01    C15  C22  C26  C3     69.19  30.0  2
 0YH  Var_02    C11  C19  O34  C6      0.32  30.0  2
 0YH  Var_03    H1   C1   C16  C7     87.66  30.0  2
 0YH  Var_04    H4   C2   C17  C13   107.94  30.0  2
 0YH  Var_05    H16  C6   O34  C19  -179.61  30.0  3
 0YH  Var_06    H10  C4   C26  C22   179.44  30.0  3
 0YH  Var_07    H7   C3   C26  C22   -58.80  30.0  3
 0YH  Var_08    H13  C5   C26  C22   -59.75  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
 0YH  plan-1  C14  0.020
 0YH  plan-1  C20  0.020
 0YH  plan-1  C21  0.020
 0YH  plan-1  C23  0.020
 0YH  plan-1  N27  0.020
 0YH  plan-1  N28  0.020
 0YH  plan-1  N30  0.020
 0YH  plan-1  H26  0.020
 0YH  plan-1  H28  0.020
 0YH  plan-2  C15  0.020
 0YH  plan-2  C18  0.020
 0YH  plan-2  C22  0.020
 0YH  plan-2  C24  0.020
 0YH  plan-2  C26  0.020
 0YH  plan-2  N29  0.020
 0YH  plan-2  N31  0.020
 0YH  plan-2  N32  0.020
 0YH  plan-2  H27  0.020
 0YH  plan-3  C2   0.020
 0YH  plan-3  C11  0.020
 0YH  plan-3  C12  0.020
 0YH  plan-3  C13  0.020
 0YH  plan-3  C17  0.020
 0YH  plan-3  C19  0.020
 0YH  plan-3  C20  0.020
 0YH  plan-3  C21  0.020
 0YH  plan-3  H23  0.020
 0YH  plan-3  H24  0.020
 0YH  plan-3  H25  0.020
 0YH  plan-3  O34  0.020
 0YH  plan-4  C1   0.020
 0YH  plan-4  C7   0.020
 0YH  plan-4  C8   0.020
 0YH  plan-4  C9   0.020
 0YH  plan-4  C10  0.020
 0YH  plan-4  C16  0.020
 0YH  plan-4  C18  0.020
 0YH  plan-4  N32  0.020
 0YH  plan-4  H19  0.020
 0YH  plan-4  H20  0.020
 0YH  plan-4  H21  0.020
 0YH  plan-4  H22  0.020
 0YH  plan-5  C23  0.020
 0YH  plan-5  C24  0.020
 0YH  plan-5  C25  0.020
 0YH  plan-5  N30  0.020
 0YH  plan-5  N31  0.020
 0YH  plan-5  O33  0.020
 0YH  plan-5  H29  0.020
 0YH  plan-5  H30  0.020

