# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 15:00:08 2021
#   Inital geometry file: a 164 line input string
#   Ligand name: [[(2~{R},3~{S},5~{R})-5-[4-azanyl-5-[3-[2-(2-hydroxyethyloxy)ethanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Nc1ncnc2n(cc(C#CCNC(=O)COCCO)c12)[C@H]3C[C@H](O)[C@@H](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)O3
#
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
 HHZ  HHZ  '[[(2~{R},3~{S},5~{R})-5-[4-azanyl-5-[3-[2-(2-hydroxyethyloxy)ethanoylamino]prop-1-ynyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate'  ligand  67  41  .  2022-11-17  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HHZ
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
 HHZ  O5   O  OH1   0  -0.700  15.3496  -15.9558  -10.4530
 HHZ  C7   C  CH1   0   0.029  18.1667  -20.1455  -10.1553
 HHZ  C8   C  CH2   0  -0.230  18.8890  -19.3391  -11.2033
 HHZ  C11  C  CSP   0   0.154  21.2312  -17.3389   -5.7839
 HHZ  C12  C  CSP   0  -0.060  21.9267  -16.3861   -5.5356
 HHZ  C17  C  CH2   0  -0.180  18.6934  -11.8407   -3.7892
 HHZ  C13  C  CH2   0  -0.472  22.7663  -15.2388   -5.2019
 HHZ  C14  C  C     0   0.503  21.9396  -14.7595   -2.9661
 HHZ  C10  C  CR16  0   0.040  18.8450  -21.4756   -3.7726
 HHZ  C6   C  CH1   0   0.015  17.1276  -19.4201   -9.3073
 HHZ  C5   C  CH2   0  -0.541  17.0255  -20.3799   -8.1266
 HHZ  N4   N  NH1   0  -0.612  22.1546  -14.3650   -4.2258
 HHZ  C3   C  CR15  0  -0.057  19.9276  -18.9373   -7.1847
 HHZ  C2   C  CR5   0  -0.150  20.4289  -18.4827   -5.9915
 HHZ  C1   C  CR56  0  -0.120  19.9908  -19.4138   -4.9950
 HHZ  O1   O  O2    0  -0.558  19.5355  -18.1964  -10.6110
 HHZ  O2   O  OH1   0  -0.713  20.1251  -15.9041  -10.1253
 HHZ  O3   O  O     0  -0.706  19.3933  -16.4923  -12.5795
 HHZ  O4   O  O2    0  -0.697  17.7149  -16.4368  -10.6514
 HHZ  C    C  CR6   0   0.411  20.1197  -19.5722   -3.6004
 HHZ  O    O  OH1   0  -0.659  15.9612  -19.2317  -10.0561
 HHZ  C15  C  CH2   0  -0.277  21.2947  -13.7300   -2.0494
 HHZ  C16  C  CH2   0  -0.182  19.3155  -13.0573   -3.1342
 HHZ  C4   C  CH1   0   0.185  18.4707  -20.8531   -7.9687
 HHZ  C9   C  CR56  0   0.511  19.2428  -20.3893   -5.6496
 HHZ  N1   N  NR5   0  -0.543  19.2189  -20.0896   -6.9786
 HHZ  N2   N  N     0  -0.469  18.6466  -21.4360   -5.0762
 HHZ  N3   N  N     0  -0.474  19.5319  -20.6231   -3.0171
 HHZ  O10  O  O     0  -0.707  19.0384  -13.6481  -11.0830
 HHZ  O11  O  O2    0  -0.496  19.0875  -20.6815   -9.2179
 HHZ  O12  O  O     0  -0.497  22.2751  -15.8566   -2.5394
 HHZ  O13  O  O2    0  -0.489  20.6204  -12.7033   -2.7183
 HHZ  O14  O  OH1   0  -0.673  17.3934  -12.2021   -4.1949
 HHZ  O6   O  O     0  -0.654  16.2323  -16.8092  -12.7752
 HHZ  O7   O  O2    0  -0.686  16.7317  -14.4440  -11.8639
 HHZ  O8   O  OH1   0  -0.736  18.5721  -14.1323  -13.6078
 HHZ  O9   O  OH1   0  -0.696  17.5033  -12.1920  -12.6226
 HHZ  P    P  P     0   1.498  19.2491  -16.7368  -11.1239
 HHZ  P1   P  P     0   1.480  16.4607  -16.0074  -11.5700
 HHZ  P2   P  P     0   1.479  18.0791  -13.5963  -12.2125
 HHZ  H12  H  HOH1  0   0.520  14.4512  -16.1231  -10.7735
 HHZ  H8   H  HCH1  0   0.256  17.6649  -20.9594  -10.6996
 HHZ  H9   H  HCH2  0   0.262  18.1690  -19.0472  -11.9717
 HHZ  H10  H  HCH2  0   0.290  19.6626  -19.9353  -11.6863
 HHZ  H24  H  HCH2  0   0.202  19.3142  -11.5271   -4.6385
 HHZ  H23  H  HCH2  0   0.205  18.6823  -11.0109   -3.0719
 HHZ  H16  H  HCH2  0   0.282  23.7361  -15.5879   -4.8388
 HHZ  H17  H  HCH2  0   0.297  22.9600  -14.6507   -6.0986
 HHZ  H15  H  HCR6  0   0.250  18.3894  -22.3060   -3.2435
 HHZ  H6   H  HCH1  0   0.227  17.5255  -18.4608   -8.9553
 HHZ  H5   H  HCH2  0   0.283  16.6303  -19.9302   -7.2168
 HHZ  H4   H  HCH2  0   0.267  16.3910  -21.2269   -8.3969
 HHZ  H18  H  HNH1  0   0.414  21.8481  -13.4515   -4.5189
 HHZ  H2   H  HCR5  0   0.302  20.0602  -18.5184   -8.1669
 HHZ  H11  H  HOH1  0   0.513  19.9763  -14.9413  -10.2832
 HHZ  H1   H  HNH2  0   0.399  20.8538  -18.8820   -1.8405
 HHZ  H    H  HNH2  0   0.418  21.2563  -17.8991   -3.1985
 HHZ  H7   H  HOH1  0   0.460  15.3570  -18.6824   -9.5478
 HHZ  H20  H  HCH2  0   0.246  20.6452  -14.2639   -1.3459
 HHZ  H19  H  HCH2  0   0.282  22.0956  -13.2718   -1.4618
 HHZ  H21  H  HCH2  0   0.212  19.3333  -13.8947   -3.8444
 HHZ  H22  H  HCH2  0   0.224  18.7133  -13.3718   -2.2724
 HHZ  H3   H  HCH1  0   0.274  18.5236  -21.8971   -7.6544
 HHZ  H25  H  HOH1  0   0.460  16.9657  -11.4223   -4.5588
 HHZ  H13  H  HOH1  0   0.508  19.0101  -15.0102  -13.5148
 HHZ  H14  H  HOH1  0   0.519  17.3698  -11.5737  -11.8897
 HHZ  N    N  NH2   0  -0.840  20.8026  -18.7201   -2.8316

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
 HHZ  O9   P2   single    1.572  0.020  1.572
 HHZ  O8   P2   single    1.574  0.020  1.574
 HHZ  P2   O10  double    1.483  0.020  1.483
 HHZ  P2   O7   single    1.630  0.020  1.630
 HHZ  O6   P1   double    1.465  0.020  1.465
 HHZ  O3   P    double    1.483  0.020  1.483
 HHZ  O7   P1   single    1.614  0.020  1.614
 HHZ  P1   O5   single    1.576  0.020  1.576
 HHZ  P1   O4   single    1.613  0.020  1.613
 HHZ  C8   O1   single    1.440  0.020  1.440
 HHZ  C8   C7   single    1.507  0.020  1.507
 HHZ  P    O4   single    1.633  0.020  1.633
 HHZ  P    O1   single    1.573  0.020  1.573
 HHZ  P    O2   single    1.568  0.020  1.568
 HHZ  O    C6   single    1.399  0.020  1.399
 HHZ  C7   C6   single    1.525  0.020  1.525
 HHZ  C7   O11  single    1.419  0.020  1.419
 HHZ  C6   C5   single    1.525  0.020  1.525
 HHZ  O11  C4   single    1.404  0.020  1.404
 HHZ  C5   C4   single    1.529  0.020  1.529
 HHZ  C4   N1   single    1.457  0.020  1.457
 HHZ  C3   N1   aromatic  1.368  0.020  1.368
 HHZ  C3   C2   aromatic  1.372  0.020  1.372
 HHZ  N1   C9   aromatic  1.363  0.020  1.363
 HHZ  C2   C11  single    1.413  0.020  1.413
 HHZ  C2   C1   aromatic  1.432  0.020  1.432
 HHZ  C11  C12  triple    1.205  0.020  1.205
 HHZ  C9   N2   aromatic  1.334  0.020  1.334
 HHZ  C9   C1   aromatic  1.393  0.020  1.393
 HHZ  C12  C13  single    1.460  0.020  1.460
 HHZ  N2   C10  aromatic  1.319  0.020  1.319
 HHZ  C13  N4   single    1.446  0.020  1.446
 HHZ  C1   C    aromatic  1.409  0.020  1.409
 HHZ  C10  N3   aromatic  1.330  0.020  1.330
 HHZ  N4   C14  single    1.337  0.020  1.337
 HHZ  C    N3   aromatic  1.338  0.020  1.338
 HHZ  C    N    single    1.335  0.020  1.335
 HHZ  O12  C14  double    1.224  0.020  1.224
 HHZ  C14  C15  single    1.522  0.020  1.522
 HHZ  C15  O13  single    1.399  0.020  1.399
 HHZ  O13  C16  single    1.415  0.020  1.415
 HHZ  O14  C17  single    1.409  0.020  1.409
 HHZ  C16  C17  single    1.515  0.020  1.515
 HHZ  O5   H12  single    0.850  0.020  0.980
 HHZ  C7   H8   single    0.970  0.020  1.090
 HHZ  C8   H9   single    0.970  0.020  1.090
 HHZ  C8   H10  single    0.970  0.020  1.090
 HHZ  C17  H24  single    0.970  0.020  1.090
 HHZ  C17  H23  single    0.970  0.020  1.090
 HHZ  C13  H16  single    0.970  0.020  1.090
 HHZ  C13  H17  single    0.970  0.020  1.090
 HHZ  C10  H15  single    0.930  0.020  1.080
 HHZ  C6   H6   single    0.970  0.020  1.090
 HHZ  C5   H5   single    0.970  0.020  1.090
 HHZ  C5   H4   single    0.970  0.020  1.090
 HHZ  N4   H18  single    0.860  0.020  1.020
 HHZ  C3   H2   single    0.930  0.020  1.080
 HHZ  O2   H11  single    0.850  0.020  0.980
 HHZ  N    H1   single    0.860  0.020  1.020
 HHZ  N    H    single    0.860  0.020  1.020
 HHZ  O    H7   single    0.850  0.020  0.980
 HHZ  C15  H20  single    0.970  0.020  1.090
 HHZ  C15  H19  single    0.970  0.020  1.090
 HHZ  C16  H21  single    0.970  0.020  1.090
 HHZ  C16  H22  single    0.970  0.020  1.090
 HHZ  C4   H3   single    0.970  0.020  1.090
 HHZ  O14  H25  single    0.850  0.020  0.980
 HHZ  O8   H13  single    0.850  0.020  0.980
 HHZ  O9   H14  single    0.850  0.020  0.980

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
 HHZ  H12  O5   P1   114.44  3.000
 HHZ  H8   C7   O11  110.08  3.000
 HHZ  H8   C7   C6   108.44  3.000
 HHZ  O11  C7   C6   104.74  3.000
 HHZ  H8   C7   C8   105.69  3.000
 HHZ  O11  C7   C8   110.52  3.000
 HHZ  C6   C7   C8   117.31  3.000
 HHZ  H10  C8   H9   107.60  3.000
 HHZ  H10  C8   O1   107.33  3.000
 HHZ  H9   C8   O1   111.90  3.000
 HHZ  H10  C8   C7   110.84  3.000
 HHZ  H9   C8   C7   108.43  3.000
 HHZ  O1   C8   C7   110.72  3.000
 HHZ  C2   C11  C12  180.00  3.000
 HHZ  C13  C12  C11  180.00  3.000
 HHZ  H23  C17  H24  107.19  3.000
 HHZ  H23  C17  O14  111.90  3.000
 HHZ  H24  C17  O14  111.85  3.000
 HHZ  H23  C17  C16  109.20  3.000
 HHZ  H24  C17  C16  109.37  3.000
 HHZ  O14  C17  C16  107.30  3.000
 HHZ  H17  C13  H16  106.74  3.000
 HHZ  H17  C13  N4   107.73  3.000
 HHZ  H16  C13  N4   110.14  3.000
 HHZ  H17  C13  C12  109.76  3.000
 HHZ  H16  C13  C12  109.58  3.000
 HHZ  N4   C13  C12  112.69  3.000
 HHZ  O12  C14  C15  120.83  3.000
 HHZ  C15  C14  N4   115.84  3.000
 HHZ  O12  C14  N4   123.28  3.000
 HHZ  H15  C10  N3   115.49  3.000
 HHZ  H15  C10  N2   116.22  3.000
 HHZ  N3   C10  N2   128.29  3.000
 HHZ  H6   C6   O    110.89  3.000
 HHZ  H6   C6   C5   109.05  3.000
 HHZ  O    C6   C5   116.32  3.000
 HHZ  H6   C6   C7   110.33  3.000
 HHZ  C5   C6   C7   100.18  3.000
 HHZ  O    C6   C7   109.55  3.000
 HHZ  H4   C5   H5   108.43  3.000
 HHZ  H4   C5   C4   109.56  3.000
 HHZ  H5   C5   C4   112.61  3.000
 HHZ  H4   C5   C6   109.60  3.000
 HHZ  H5   C5   C6   114.28  3.000
 HHZ  C4   C5   C6   102.21  3.000
 HHZ  H18  N4   C14  119.52  3.000
 HHZ  H18  N4   C13  118.71  3.000
 HHZ  C14  N4   C13  121.71  3.000
 HHZ  H2   C3   N1   121.94  3.000
 HHZ  H2   C3   C2   128.31  3.000
 HHZ  N1   C3   C2   109.72  3.000
 HHZ  C1   C2   C3   106.14  3.000
 HHZ  C1   C2   C11  126.71  3.000
 HHZ  C3   C2   C11  127.14  3.000
 HHZ  C9   C1   C    115.82  3.000
 HHZ  C    C1   C2   137.17  3.000
 HHZ  C9   C1   C2   107.01  3.000
 HHZ  P    O1   C8   121.35  3.000
 HHZ  H11  O2   P    109.40  3.000
 HHZ  P1   O4   P    127.93  3.000
 HHZ  N3   C    N    118.35  3.000
 HHZ  N    C    C1   123.01  3.000
 HHZ  N3   C    C1   118.65  3.000
 HHZ  H7   O    C6   108.53  3.000
 HHZ  H19  C15  H20  107.04  3.000
 HHZ  H19  C15  O13  107.60  3.000
 HHZ  H20  C15  O13  112.26  3.000
 HHZ  H19  C15  C14  107.26  3.000
 HHZ  H20  C15  C14  107.94  3.000
 HHZ  O13  C15  C14  114.38  3.000
 HHZ  H22  C16  H21  107.35  3.000
 HHZ  H22  C16  O13  110.31  3.000
 HHZ  H21  C16  O13  111.47  3.000
 HHZ  H22  C16  C17  110.14  3.000
 HHZ  H21  C16  C17  109.84  3.000
 HHZ  O13  C16  C17  107.75  3.000
 HHZ  H3   C4   O11  110.61  3.000
 HHZ  H3   C4   N1   106.30  3.000
 HHZ  O11  C4   N1   108.36  3.000
 HHZ  H3   C4   C5   111.81  3.000
 HHZ  N1   C4   C5   113.16  3.000
 HHZ  O11  C4   C5   106.59  3.000
 HHZ  N2   C9   N1   125.73  3.000
 HHZ  N2   C9   C1   125.98  3.000
 HHZ  N1   C9   C1   108.29  3.000
 HHZ  C9   N1   C4   123.82  3.000
 HHZ  C9   N1   C3   108.84  3.000
 HHZ  C4   N1   C3   127.22  3.000
 HHZ  C9   N2   C10  112.40  3.000
 HHZ  C    N3   C10  118.86  3.000
 HHZ  C4   O11  C7   110.43  3.000
 HHZ  C16  O13  C15  113.68  3.000
 HHZ  H25  O14  C17  108.15  3.000
 HHZ  P2   O7   P1   132.98  3.000
 HHZ  H13  O8   P2   111.03  3.000
 HHZ  H14  O9   P2   115.06  3.000
 HHZ  O4   P    O3   110.18  3.000
 HHZ  O4   P    O2   104.07  3.000
 HHZ  O3   P    O2   118.90  3.000
 HHZ  O2   P    O1   100.57  3.000
 HHZ  O4   P    O1   104.31  3.000
 HHZ  O3   P    O1   117.08  3.000
 HHZ  O7   P1   O6   113.98  3.000
 HHZ  O7   P1   O4   103.37  3.000
 HHZ  O6   P1   O4   116.35  3.000
 HHZ  O4   P1   O5    98.82  3.000
 HHZ  O7   P1   O5   102.46  3.000
 HHZ  O6   P1   O5   119.39  3.000
 HHZ  O9   P2   O8   100.82  3.000
 HHZ  O8   P2   O7   105.75  3.000
 HHZ  O9   P2   O7   102.57  3.000
 HHZ  O7   P2   O10  110.72  3.000
 HHZ  O8   P2   O10  117.44  3.000
 HHZ  O9   P2   O10  117.83  3.000
 HHZ  H    N    H1   117.85  3.000
 HHZ  H    N    C    122.73  3.000
 HHZ  H1   N    C    119.39  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
 HHZ  CONST_01  N1   C9   N2   C10   180.00   0.0  0
 HHZ  CONST_02  C1   C9   N2   C10     0.00   0.0  0
 HHZ  CONST_03  C1   C    N3   C10     0.00   0.0  0
 HHZ  CONST_04  N2   C9   N1   C3    180.00   0.0  0
 HHZ  CONST_05  C1   C9   N1   C3      0.00   0.0  0
 HHZ  CONST_06  C9   C1   C2   C3      0.00   0.0  0
 HHZ  CONST_07  C    C1   C2   C3    180.00   0.0  0
 HHZ  CONST_08  C9   N1   C3   C2      0.00   0.0  0
 HHZ  CONST_09  N1   C9   C1   C2      0.00   0.0  0
 HHZ  CONST_10  N2   C9   C1   C2    180.00   0.0  0
 HHZ  CONST_11  N3   C    C1   C2    180.00   0.0  0
 HHZ  CONST_12  N1   C3   C2   C1      0.00   0.0  0
 HHZ  CONST_13  N1   C9   C1   C     180.00   0.0  0
 HHZ  CONST_14  N2   C9   C1   C       0.00   0.0  0
 HHZ  CONST_15  N2   C10  N3   C       0.00   0.0  0
 HHZ  CONST_16  N3   C10  N2   C9      0.00   0.0  0
 HHZ  CONST_17  N3   C    C1   C9      0.00   0.0  0
 HHZ  CONST_18  C4   N1   C3   C2    180.00   0.0  0
 HHZ  CONST_19  C4   N1   C9   C1    180.00   0.0  0
 HHZ  CONST_20  N2   C9   N1   C4      0.00   0.0  0
 HHZ  CONST_21  N1   C3   C2   C11   180.00   0.0  0
 HHZ  CONST_22  C9   C1   C2   C11   180.00   0.0  0
 HHZ  CONST_23  C    C1   C2   C11     0.00   0.0  0
 HHZ  CONST_24  N    C    N3   C10   180.00   0.0  0
 HHZ  CONST_25  N    C    C1   C2      0.00   0.0  0
 HHZ  CONST_26  C9   C1   C    N     180.00   0.0  0
 HHZ  CONST_27  H2   C3   C2   C1    180.00   0.0  0
 HHZ  CONST_28  H15  C10  N3   C     180.00   0.0  0
 HHZ  CONST_29  H1   N    C    C1    180.00   0.0  0
 HHZ  CONST_30  H    N    C    C1      0.00   0.0  0
 HHZ  CONST_31  O12  C14  N4   C13     0.00   0.0  0
 HHZ  CONST_32  C15  C14  N4   C13   180.00   0.0  0
 HHZ  CONST_33  H18  N4   C14  C15     0.00   0.0  0
 HHZ  Var_01    O3   P    O1   C8    -52.20  30.0  1
 HHZ  Var_02    N4   C13  C12  C11   -52.27  30.0  3
 HHZ  Var_03    C14  N4   C13  C12    66.60  30.0  3
 HHZ  Var_04    O13  C15  C14  N4     20.18  30.0  3
 HHZ  Var_05    O14  C17  C16  O13  -179.78  30.0  3
 HHZ  Var_06    H21  C16  O13  C15   -61.61  30.0  3
 HHZ  Var_07    H9   C8   O1   P      -3.37  30.0  2

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
 HHZ  chir_01  C7  C8   C6  O11  positiv
 HHZ  chir_02  C6  O    C5  C7   negativ
 HHZ  chir_03  C4  O11  N1  C5   negativ
 HHZ  chir_04  P   O4   O1  O2   both
 HHZ  chir_05  P1  O5   O7  O6   both

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
 HHZ  plan-1  C11  0.020
 HHZ  plan-1  C12  0.020
 HHZ  plan-1  C10  0.020
 HHZ  plan-1  C3   0.020
 HHZ  plan-1  C2   0.020
 HHZ  plan-1  C1   0.020
 HHZ  plan-1  C    0.020
 HHZ  plan-1  C4   0.020
 HHZ  plan-1  C9   0.020
 HHZ  plan-1  N1   0.020
 HHZ  plan-1  N2   0.020
 HHZ  plan-1  N3   0.020
 HHZ  plan-1  H15  0.020
 HHZ  plan-1  H2   0.020
 HHZ  plan-1  N    0.020
 HHZ  plan-2  C    0.020
 HHZ  plan-2  H1   0.020
 HHZ  plan-2  H    0.020
 HHZ  plan-2  N    0.020
 HHZ  plan-3  C13  0.020
 HHZ  plan-3  C14  0.020
 HHZ  plan-3  N4   0.020
 HHZ  plan-3  C15  0.020
 HHZ  plan-3  O12  0.020
 HHZ  plan-3  H18  0.020

