# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 14:19:15 2022
#   Inital geometry file: a 128 line input string
#   Ligand name: ~{N}-[4-[3,5-dimethyl-4-(5-methyl-2~{H}-indazol-4-yl)pyrazol-1-yl]phenyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1ccc(cc1)n2nc(C)c(c2C)c3c(C)ccc4n[nH]cc34
#
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
 H0O  H0O  "~{N}-[4-[3,5-dimethyl-4-(5-methyl-2~{H}-indazol-4-yl)pyrazol-1-yl]phenyl]propanamide"
  ligand  51  28  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H0O
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
 H0O  C2   C  CR5   0   0.269  -30.1115   -0.4228   -9.8552
 H0O  C3   C  CR5   0  -0.282  -29.7128    0.0828   -8.5953
 H0O  C11  C  CR16  0  -0.318  -31.6825   -5.3650   -8.0432
 H0O  C12  C  CR16  0  -0.266  -31.0920   -4.1907   -8.4817
 H0O  C13  C  CR56  0  -0.114  -29.5750    2.5695   -8.5416
 H0O  C14  C  CR56  0   0.236  -28.8950    3.7926   -8.2966
 H0O  C15  C  CR16  0  -0.300  -27.5649    3.7726   -7.8198
 H0O  C16  C  CR16  0  -0.286  -26.9865    2.5533   -7.6222
 H0O  C17  C  CR6   0  -0.005  -27.6544    1.3133   -7.8717
 H0O  C18  C  CH3   0  -0.744  -26.8900    0.0449   -7.6187
 H0O  C19  C  CR15  0  -0.059  -30.8355    2.9668   -8.9752
 H0O  C21  C  CH3   0  -0.751  -30.0489   -0.8475   -6.1983
 H0O  C23  C  CR6   0   0.378  -32.6328   -5.3297   -7.0192
 H0O  C25  C  C     0   0.548  -33.0840   -7.7712   -6.7790
 H0O  C26  C  CH2   0  -0.584  -33.9465   -8.6935   -5.9416
 H0O  C28  C  CH3   0  -0.656  -33.9854  -10.1199   -6.4594
 H0O  N1   N  N     0  -0.309  -30.7730   -1.5519   -9.7176
 H0O  C4   C  CR5   0   0.406  -30.1889   -0.8290   -7.6772
 H0O  N5   N  NR5   0  -0.447  -30.8246   -1.7856   -8.3980
 H0O  C6   C  CH3   0  -0.746  -29.8341    0.1614  -11.1960
 H0O  C7   C  CR6   0   0.034  -28.9543    1.3111   -8.3263
 H0O  C8   C  CR6   0   0.305  -31.4366   -2.9666   -7.9268
 H0O  C9   C  CR16  0  -0.268  -32.3954   -2.9222   -6.9233
 H0O  C10  C  CR16  0  -0.349  -32.9761   -4.0914   -6.4697
 H0O  N20  N  NR15  0  -0.407  -30.8128    4.3031   -8.9618
 H0O  N22  N  N     0  -0.314  -29.6731    4.8461   -8.5622
 H0O  O27  O  O     0  -0.459  -32.2836   -8.1774   -7.5997
 H0O  H1   H  HCR6  0   0.284  -31.3907   -6.2964   -8.4983
 H0O  H2   H  HCR6  0   0.269  -30.3501   -4.2358   -9.2680
 H0O  H3   H  HCR6  0   0.252  -27.0267    4.6908   -7.6228
 H0O  H4   H  HCR6  0   0.246  -25.9645    2.5102   -7.2640
 H0O  H5   H  HCH3  0   0.245  -27.2623   -0.7851   -8.2173
 H0O  H6   H  HCH3  0   0.245  -25.8322    0.1773   -7.8469
 H0O  H7   H  HCH3  0   0.244  -26.9527   -0.2579   -6.5706
 H0O  H8   H  HCR5  0   0.291  -31.7088    2.4120   -9.2766
 H0O  H9   H  HCH3  0   0.263  -30.9809   -0.5941   -5.6919
 H0O  H10  H  HCH3  0   0.259  -29.7297   -1.8243   -5.8338
 H0O  H11  H  HCH3  0   0.264  -29.3046   -0.1140   -5.8953
 H0O  H12  H  HCH2  0   0.263  -34.9575   -8.2833   -5.8747
 H0O  H13  H  HCH2  0   0.276  -33.5533   -8.6740   -4.9199
 H0O  H14  H  HCH3  0   0.236  -34.6090  -10.7325   -5.8098
 H0O  H15  H  HCH3  0   0.229  -34.4030  -10.1713   -7.4645
 H0O  H16  H  HCH3  0   0.230  -32.9930  -10.5671   -6.4837
 H0O  H17  H  HCH3  0   0.248  -30.2088   -0.4868  -11.9863
 H0O  H18  H  HCH3  0   0.245  -30.3006    1.1408  -11.3122
 H0O  H19  H  HCH3  0   0.244  -28.7626    0.2985  -11.3481
 H0O  H20  H  HCR6  0   0.278  -32.7057   -1.9772   -6.4977
 H0O  H21  H  HCR6  0   0.275  -33.7197   -4.0378   -5.6834
 H0O  H22  H  HNR5  0   0.427  -31.5778    4.9068   -9.2254
 H0O  H23  H  HNH1  0   0.418  -33.9773   -6.2514   -5.7997
 H0O  N24  N  NH1   0  -0.746  -33.2818   -6.4513   -6.5037

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
 H0O  C6   C2   single    1.489  0.020  1.489
 H0O  C2   N1   aromatic  1.316  0.020  1.316
 H0O  C2   C3   aromatic  1.415  0.020  1.415
 H0O  N1   N5   aromatic  1.341  0.020  1.341
 H0O  C19  N20  aromatic  1.337  0.020  1.337
 H0O  C19  C13  aromatic  1.391  0.020  1.391
 H0O  C3   C7   single    1.468  0.020  1.468
 H0O  C3   C4   aromatic  1.379  0.020  1.379
 H0O  N20  N22  aromatic  1.324  0.020  1.324
 H0O  N5   C8   single    1.411  0.020  1.411
 H0O  N5   C4   aromatic  1.356  0.020  1.356
 H0O  C13  C7   aromatic  1.420  0.020  1.420
 H0O  C13  C14  aromatic  1.421  0.020  1.421
 H0O  C7   C17  aromatic  1.377  0.020  1.377
 H0O  C12  C8   aromatic  1.387  0.020  1.387
 H0O  C12  C11  aromatic  1.386  0.020  1.386
 H0O  N22  C14  aromatic  1.336  0.020  1.336
 H0O  C14  C15  aromatic  1.413  0.020  1.413
 H0O  C17  C18  single    1.502  0.020  1.502
 H0O  C17  C16  aromatic  1.430  0.020  1.430
 H0O  C8   C9   aromatic  1.389  0.020  1.389
 H0O  C4   C21  single    1.486  0.020  1.486
 H0O  C15  C16  aromatic  1.364  0.020  1.364
 H0O  C11  C23  aromatic  1.397  0.020  1.397
 H0O  C9   C10  aromatic  1.382  0.020  1.382
 H0O  C23  C10  aromatic  1.398  0.020  1.398
 H0O  C23  N24  single    1.395  0.020  1.395
 H0O  C28  C26  single    1.518  0.020  1.518
 H0O  N24  C25  single    1.363  0.020  1.363
 H0O  C25  O27  double    1.216  0.020  1.216
 H0O  C25  C26  single    1.515  0.020  1.515
 H0O  C11  H1   single    0.930  0.020  1.080
 H0O  C12  H2   single    0.930  0.020  1.080
 H0O  C15  H3   single    0.930  0.020  1.080
 H0O  C16  H4   single    0.930  0.020  1.080
 H0O  C18  H5   single    0.970  0.020  1.090
 H0O  C18  H6   single    0.970  0.020  1.090
 H0O  C18  H7   single    0.970  0.020  1.090
 H0O  C19  H8   single    0.930  0.020  1.080
 H0O  C21  H9   single    0.970  0.020  1.090
 H0O  C21  H10  single    0.970  0.020  1.090
 H0O  C21  H11  single    0.970  0.020  1.090
 H0O  C26  H12  single    0.970  0.020  1.090
 H0O  C26  H13  single    0.970  0.020  1.090
 H0O  C28  H14  single    0.970  0.020  1.090
 H0O  C28  H15  single    0.970  0.020  1.090
 H0O  C28  H16  single    0.970  0.020  1.090
 H0O  C6   H17  single    0.970  0.020  1.090
 H0O  C6   H18  single    0.970  0.020  1.090
 H0O  C6   H19  single    0.970  0.020  1.090
 H0O  C9   H20  single    0.930  0.020  1.080
 H0O  C10  H21  single    0.930  0.020  1.080
 H0O  N20  H22  single    0.860  0.020  1.020
 H0O  N24  H23  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
 H0O  C6   C2   N1   121.64  3.000
 H0O  N1   C2   C3   110.81  3.000
 H0O  C6   C2   C3   127.54  3.000
 H0O  C7   C3   C4   127.56  3.000
 H0O  C4   C3   C2   105.03  3.000
 H0O  C7   C3   C2   127.41  3.000
 H0O  H1   C11  C23  121.05  3.000
 H0O  H1   C11  C12  118.93  3.000
 H0O  C23  C11  C12  120.02  3.000
 H0O  H2   C12  C8   119.85  3.000
 H0O  H2   C12  C11  119.13  3.000
 H0O  C8   C12  C11  121.02  3.000
 H0O  C7   C13  C19  134.17  3.000
 H0O  C7   C13  C14  121.85  3.000
 H0O  C19  C13  C14  103.98  3.000
 H0O  N22  C14  C15  128.77  3.000
 H0O  C15  C14  C13  119.77  3.000
 H0O  N22  C14  C13  111.46  3.000
 H0O  H3   C15  C16  121.41  3.000
 H0O  H3   C15  C14  121.16  3.000
 H0O  C16  C15  C14  117.43  3.000
 H0O  H4   C16  C17  117.61  3.000
 H0O  H4   C16  C15  118.90  3.000
 H0O  C17  C16  C15  123.48  3.000
 H0O  C7   C17  C18  122.31  3.000
 H0O  C18  C17  C16  117.71  3.000
 H0O  C7   C17  C16  119.98  3.000
 H0O  H7   C18  H6   106.87  3.000
 H0O  H7   C18  H5   107.24  3.000
 H0O  H6   C18  H5   108.01  3.000
 H0O  H7   C18  C17  111.48  3.000
 H0O  H6   C18  C17  110.84  3.000
 H0O  H5   C18  C17  112.15  3.000
 H0O  H8   C19  N20  122.09  3.000
 H0O  H8   C19  C13  132.41  3.000
 H0O  N20  C19  C13  105.49  3.000
 H0O  H11  C21  H10  108.09  3.000
 H0O  H11  C21  H9   107.38  3.000
 H0O  H10  C21  H9   107.64  3.000
 H0O  H11  C21  C4   109.47  3.000
 H0O  H10  C21  C4   111.81  3.000
 H0O  H9   C21  C4   112.26  3.000
 H0O  N24  C23  C10  116.93  3.000
 H0O  N24  C23  C11  124.54  3.000
 H0O  C10  C23  C11  118.53  3.000
 H0O  O27  C25  N24  123.73  3.000
 H0O  O27  C25  C26  122.98  3.000
 H0O  N24  C25  C26  113.28  3.000
 H0O  H13  C26  H12  105.57  3.000
 H0O  H13  C26  C28  110.14  3.000
 H0O  H12  C26  C28  110.48  3.000
 H0O  H13  C26  C25  107.48  3.000
 H0O  H12  C26  C25  109.38  3.000
 H0O  C28  C26  C25  113.45  3.000
 H0O  H16  C28  H15  108.02  3.000
 H0O  H16  C28  H14  107.70  3.000
 H0O  H15  C28  H14  107.71  3.000
 H0O  H16  C28  C26  111.73  3.000
 H0O  H15  C28  C26  111.65  3.000
 H0O  H14  C28  C26  109.86  3.000
 H0O  N5   N1   C2   105.77  3.000
 H0O  N5   C4   C21  124.37  3.000
 H0O  C21  C4   C3   129.68  3.000
 H0O  N5   C4   C3   105.93  3.000
 H0O  C8   N5   C4   128.04  3.000
 H0O  C4   N5   N1   112.46  3.000
 H0O  C8   N5   N1   119.41  3.000
 H0O  H19  C6   H18  106.99  3.000
 H0O  H19  C6   H17  108.16  3.000
 H0O  H18  C6   H17  108.06  3.000
 H0O  H19  C6   C2   110.98  3.000
 H0O  H18  C6   C2   111.63  3.000
 H0O  H17  C6   C2   110.86  3.000
 H0O  C17  C7   C13  117.47  3.000
 H0O  C17  C7   C3   123.33  3.000
 H0O  C13  C7   C3   119.20  3.000
 H0O  C9   C8   N5   120.93  3.000
 H0O  C9   C8   C12  119.25  3.000
 H0O  N5   C8   C12  119.81  3.000
 H0O  H20  C9   C10  119.30  3.000
 H0O  H20  C9   C8   120.68  3.000
 H0O  C10  C9   C8   120.01  3.000
 H0O  H21  C10  C9   118.99  3.000
 H0O  H21  C10  C23  119.85  3.000
 H0O  C9   C10  C23  121.15  3.000
 H0O  H22  N20  N22  119.06  3.000
 H0O  H22  N20  C19  125.62  3.000
 H0O  N22  N20  C19  115.32  3.000
 H0O  N20  N22  C14  103.76  3.000
 H0O  H23  N24  C25  115.63  3.000
 H0O  H23  N24  C23  114.78  3.000
 H0O  C25  N24  C23  129.55  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
 H0O  CONST_01  C8   N5   N1   C2    180.00   0.0  0
 H0O  CONST_02  C4   N5   N1   C2      0.00   0.0  0
 H0O  CONST_05  N5   C4   C3   C2      0.00   0.0  0
 H0O  CONST_06  N5   N1   C2   C3      0.00   0.0  0
 H0O  CONST_07  C19  C13  C7   C3      0.00   0.0  0
 H0O  CONST_08  C14  C13  C7   C3    180.00   0.0  0
 H0O  CONST_09  C16  C17  C7   C3    180.00   0.0  0
 H0O  CONST_10  N1   N5   C4   C3      0.00   0.0  0
 H0O  CONST_11  C8   N5   C4   C3    180.00   0.0  0
 H0O  CONST_12  N5   C8   C12  C11   180.00   0.0  0
 H0O  CONST_13  C9   C8   C12  C11     0.00   0.0  0
 H0O  CONST_14  C9   C10  C23  C11     0.00   0.0  0
 H0O  CONST_17  C10  C9   C8   C12     0.00   0.0  0
 H0O  CONST_18  C10  C23  C11  C12     0.00   0.0  0
 H0O  CONST_19  N22  N20  C19  C13     0.00   0.0  0
 H0O  CONST_21  C16  C17  C7   C13     0.00   0.0  0
 H0O  CONST_22  N20  N22  C14  C13     0.00   0.0  0
 H0O  CONST_23  C16  C15  C14  C13     0.00   0.0  0
 H0O  CONST_24  N20  C19  C13  C14     0.00   0.0  0
 H0O  CONST_25  C17  C7   C13  C14     0.00   0.0  0
 H0O  CONST_26  C19  N20  N22  C14     0.00   0.0  0
 H0O  CONST_27  C17  C16  C15  C14     0.00   0.0  0
 H0O  CONST_28  C19  C13  C14  C15   180.00   0.0  0
 H0O  CONST_29  C7   C13  C14  C15     0.00   0.0  0
 H0O  CONST_30  N20  N22  C14  C15   180.00   0.0  0
 H0O  CONST_31  C7   C17  C16  C15     0.00   0.0  0
 H0O  CONST_32  N22  C14  C15  C16   180.00   0.0  0
 H0O  CONST_34  C19  C13  C7   C17   180.00   0.0  0
 H0O  CONST_35  N22  C14  C13  C19     0.00   0.0  0
 H0O  CONST_36  C8   C12  C11  C23     0.00   0.0  0
 H0O  CONST_37  C8   C9   C10  C23     0.00   0.0  0
 H0O  CONST_38  C7   C3   C2   N1    180.00   0.0  0
 H0O  CONST_39  C4   C3   C2   N1      0.00   0.0  0
 H0O  CONST_42  C10  C9   C8   N5    180.00   0.0  0
 H0O  CONST_43  C7   C3   C4   N5    180.00   0.0  0
 H0O  CONST_44  N20  C19  C13  C7    180.00   0.0  0
 H0O  CONST_45  N22  C14  C13  C7    180.00   0.0  0
 H0O  CONST_46  C21  C4   C3   C2    180.00   0.0  0
 H0O  CONST_47  C18  C17  C7   C3      0.00   0.0  0
 H0O  CONST_48  N24  C23  C11  C12   180.00   0.0  0
 H0O  CONST_49  C18  C17  C7   C13   180.00   0.0  0
 H0O  CONST_50  C18  C17  C16  C15   180.00   0.0  0
 H0O  CONST_51  C7   C3   C4   C21     0.00   0.0  0
 H0O  CONST_52  N1   N5   C4   C21   180.00   0.0  0
 H0O  CONST_53  C8   N5   C4   C21     0.00   0.0  0
 H0O  CONST_54  C6   C2   C3   C4    180.00   0.0  0
 H0O  CONST_55  C6   C2   N1   N5    180.00   0.0  0
 H0O  CONST_56  C7   C3   C2   C6      0.00   0.0  0
 H0O  CONST_57  N24  C23  C10  C9    180.00   0.0  0
 H0O  CONST_58  H21  C10  C23  C11   180.00   0.0  0
 H0O  CONST_59  H20  C9   C8   C12   180.00   0.0  0
 H0O  CONST_60  H22  N20  C19  C13   180.00   0.0  0
 H0O  CONST_61  H3   C15  C14  C13   180.00   0.0  0
 H0O  CONST_62  H8   C19  C13  C14   180.00   0.0  0
 H0O  CONST_63  H22  N20  N22  C14   180.00   0.0  0
 H0O  CONST_64  H4   C16  C15  C14   180.00   0.0  0
 H0O  CONST_65  H3   C15  C16  C17   180.00   0.0  0
 H0O  CONST_66  H2   C12  C11  C23   180.00   0.0  0
 H0O  CONST_67  H20  C9   C10  C23   180.00   0.0  0
 H0O  CONST_68  H2   C12  C8   N5      0.00   0.0  0
 H0O  CONST_69  H20  C9   C8   N5      0.00   0.0  0
 H0O  CONST_70  H8   C19  C13  C7      0.00   0.0  0
 H0O  CONST_71  H4   C16  C17  C7    180.00   0.0  0
 H0O  CONST_72  H1   C11  C12  C8    180.00   0.0  0
 H0O  CONST_73  H21  C10  C9   C8    180.00   0.0  0
 H0O  CONST_74  H2   C12  C8   C9    180.00   0.0  0
 H0O  CONST_75  H1   C11  C23  C10   180.00   0.0  0
 H0O  CONST_76  H8   C19  N20  N22   180.00   0.0  0
 H0O  CONST_77  H3   C15  C14  N22     0.00   0.0  0
 H0O  CONST_78  C25  N24  C23  C11     0.00   0.0  0
 H0O  CONST_79  C10  C23  N24  C25   180.00   0.0  0
 H0O  CONST_80  H23  N24  C23  C11   180.00   0.0  0
 H0O  CONST_81  H23  N24  C23  C10     0.00   0.0  0
 H0O  CONST_82  O27  C25  N24  C23     0.00   0.0  0
 H0O  CONST_83  C26  C25  N24  C23   180.00   0.0  0
 H0O  CONST_84  H23  N24  C25  C26     0.00   0.0  0
 H0O  CONST_85  H23  N24  C25  O27   180.00   0.0  0
 H0O  Var_01    H17  C6   C2   C3    176.07  30.0  2
 H0O  Var_02    H18  C6   C2   C3    -63.40  30.0  2
 H0O  Var_03    H19  C6   C2   C3     55.85  30.0  2
 H0O  Var_04    H9   C21  C4   C3    107.05  30.0  2
 H0O  Var_05    H10  C21  C4   C3   -131.85  30.0  2
 H0O  Var_06    H11  C21  C4   C3    -12.10  30.0  2
 H0O  Var_07    H5   C18  C17  C16  -154.64  30.0  2
 H0O  Var_08    H6   C18  C17  C16   -33.83  30.0  2
 H0O  Var_09    H7   C18  C17  C16    85.08  30.0  2
 H0O  Var_10    H17  C6   C2   N1     -2.39  30.0  2
 H0O  Var_11    H18  C6   C2   N1    118.13  30.0  2
 H0O  Var_12    H19  C6   C2   N1   -122.61  30.0  2
 H0O  Var_13    H9   C21  C4   N5    -74.53  30.0  2
 H0O  Var_14    H10  C21  C4   N5     46.58  30.0  2
 H0O  Var_15    H11  C21  C4   N5    166.32  30.0  2
 H0O  Var_16    H5   C18  C17  C7     25.44  30.0  2
 H0O  Var_17    H6   C18  C17  C7    146.25  30.0  2
 H0O  Var_18    H7   C18  C17  C7    -94.83  30.0  2
 H0O  Var_19    N24  C25  C26  C28   166.10  30.0  2
 H0O  Var_20    O27  C25  C26  C28   -14.87  30.0  2
 H0O  Var_21    H14  C28  C26  C25   179.29  30.0  3
 H0O  Var_22    H15  C28  C26  C25   -61.29  30.0  3
 H0O  Var_23    H16  C28  C26  C25    59.81  30.0  3
 H0O  Var_24    H12  C26  C25  N24    42.26  30.0  3
 H0O  Var_25    H13  C26  C25  N24   -71.89  30.0  3
 H0O  Var_26    H12  C26  C25  O27  -138.71  30.0  3
 H0O  Var_27    H13  C26  C25  O27   107.14  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
 H0O  plan-1  C2   0.020
 H0O  plan-1  C3   0.020
 H0O  plan-1  C21  0.020
 H0O  plan-1  N1   0.020
 H0O  plan-1  C4   0.020
 H0O  plan-1  N5   0.020
 H0O  plan-1  C6   0.020
 H0O  plan-1  C7   0.020
 H0O  plan-1  C8   0.020
 H0O  plan-2  C11  0.020
 H0O  plan-2  C12  0.020
 H0O  plan-2  C23  0.020
 H0O  plan-2  N5   0.020
 H0O  plan-2  C8   0.020
 H0O  plan-2  C9   0.020
 H0O  plan-2  C10  0.020
 H0O  plan-2  H1   0.020
 H0O  plan-2  H2   0.020
 H0O  plan-2  H20  0.020
 H0O  plan-2  H21  0.020
 H0O  plan-2  N24  0.020
 H0O  plan-3  C3   0.020
 H0O  plan-3  C13  0.020
 H0O  plan-3  C14  0.020
 H0O  plan-3  C15  0.020
 H0O  plan-3  C16  0.020
 H0O  plan-3  C17  0.020
 H0O  plan-3  C18  0.020
 H0O  plan-3  C19  0.020
 H0O  plan-3  C7   0.020
 H0O  plan-3  N20  0.020
 H0O  plan-3  N22  0.020
 H0O  plan-3  H3   0.020
 H0O  plan-3  H4   0.020
 H0O  plan-3  H8   0.020
 H0O  plan-3  H22  0.020
 H0O  plan-4  C23  0.020
 H0O  plan-4  C25  0.020
 H0O  plan-4  C26  0.020
 H0O  plan-4  O27  0.020
 H0O  plan-4  H23  0.020
 H0O  plan-4  N24  0.020

