# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 12:28:12 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: (2~{R})-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-~{N}-oxidanyl-butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@](CCN1Cc2cc(cn2C1=O)C#Cc3ccc(CN4CCOCC4)cc3)(C(=O)NO)[S](C)(=O)=O
#
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
 H2Z  H2Z  (2~{R})-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(morpholin-4-ylmethyl)phenyl]ethynyl]-3-oxidanylidene-1~{H}-pyrrolo[1,2-c]imidazol-2-yl]-~{N}-oxidanyl-butanamide  ligand  66  36  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_H2Z
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
 H2Z  N1   N  NT    0  -0.421   -9.7049  -0.4200  -0.0630
 H2Z  N3   N  NH1   0  -0.367    8.2191  -2.0987  -1.3753
 H2Z  C4   C  CR55  0   0.368    1.2660   1.2628  -1.2555
 H2Z  C5   C  CR15  0  -0.463   -0.0351   1.2714  -1.6470
 H2Z  C6   C  CR5   0  -0.193   -0.8124   1.1052  -0.4456
 H2Z  C7   C  CSP   0   0.134   -2.2223   1.0579  -0.3523
 H2Z  C10  C  CR16  0  -0.286   -5.4358   1.3962   1.0844
 H2Z  C13  C  CR16  0  -0.272   -7.0317   0.4292  -0.9658
 H2Z  C15  C  CH2   0  -0.323   -9.1250   0.8289   0.3811
 H2Z  C17  C  CH2   0  -0.188  -11.7098  -1.6541  -0.6670
 H2Z  C20  C  CR15  0  -0.073    0.0550   1.0019   0.6212
 H2Z  C21  C  CR5   0   0.769    2.6144   1.0725   0.5939
 H2Z  C22  C  CH3   0  -0.722    7.7151   0.6217  -1.2618
 H2Z  S    S  S     0   1.217    7.4516   0.1037   1.3692
 H2Z  O    O  OS    0  -0.667    8.7238  -0.5853   1.5876
 H2Z  C    C  CT    0  -0.414    6.9217  -0.3124  -0.3509
 H2Z  C23  C  C     0   0.597    7.2538  -1.8049  -0.4985
 H2Z  O4   O  O     0  -0.460    6.6641  -2.6433   0.1577
 H2Z  O3   O  OH1   0  -0.534    8.4813  -3.3997  -1.6674
 H2Z  C1   C  CH2   0  -0.446    5.4061  -0.1613  -0.5436
 H2Z  N    N  NR5   0  -0.519    3.4047   1.2490  -0.4843
 H2Z  O2   O  O     0  -0.470    2.9263   0.9234   1.7535
 H2Z  N2   N  N     0  -0.558    1.3044   1.0998   0.0998
 H2Z  C3   C  CH2   0  -0.325    2.6730   1.3661  -1.7385
 H2Z  C9   C  CR6   0  -0.115   -4.8403   0.9670  -0.1042
 H2Z  C12  C  CR16  0  -0.282   -5.6594   0.4807  -1.1301
 H2Z  C14  C  CR6   0   0.083   -7.6284   0.8583   0.2190
 H2Z  C11  C  CR16  0  -0.303   -6.8115   1.3361   1.2379
 H2Z  C19  C  CH2   0  -0.300   -9.3232  -1.5350   0.7854
 H2Z  C18  C  CH2   0  -0.186   -9.9281  -2.8213   0.2568
 H2Z  O1   O  O2    0  -0.485  -11.3328  -2.7350   0.1568
 H2Z  C16  C  CH2   0  -0.303  -11.1514  -0.3405  -0.1543
 H2Z  H25  H  HNH1  0   0.435    8.6413  -1.4329  -2.0041
 H2Z  H6   H  HCR5  0   0.260   -0.4214   1.3826  -2.6470
 H2Z  H7   H  HCR6  0   0.257   -4.8186   1.7713   1.8903
 H2Z  H10  H  HCR6  0   0.251   -7.6496   0.0386  -1.7646
 H2Z  H11  H  HCH2  0   0.256   -9.5601   1.6335  -0.2210
 H2Z  H12  H  HCH2  0   0.216   -9.3831   1.0567   1.4288
 H2Z  H16  H  HCH2  0   0.200  -11.3622  -1.8173  -1.6971
 H2Z  H15  H  HCH2  0   0.237  -12.8001  -1.6179  -0.6818
 H2Z  H21  H  HCR5  0   0.298   -0.1319   0.8711   1.6735
 H2Z  H22  H  HCH3  0   0.275    8.7927   0.5189  -1.1352
 H2Z  H24  H  HCH3  0   0.283    7.4636   0.4182  -2.3035
 H2Z  H23  H  HCH3  0   0.291    7.4702   1.6638  -1.0737
 H2Z  H27  H  HCH3  0   0.290    5.2763  -0.0765   2.3364
 H2Z  H29  H  HCH3  0   0.303    6.1647  -1.6292   2.3790
 H2Z  H28  H  HCH3  0   0.318    6.6082  -0.3041   3.4903
 H2Z  H26  H  HOH1  0   0.482    9.2161  -3.6637  -1.0971
 H2Z  H    H  HCH2  0   0.291    5.1857  -0.5238  -1.5521
 H2Z  H1   H  HCH2  0   0.282    4.8805  -0.8308   0.1378
 H2Z  H2   H  HCH2  0   0.269    5.1213   1.7016   0.5582
 H2Z  H3   H  HCH2  0   0.278    5.2251   1.9144  -1.1728
 H2Z  H5   H  HCH2  0   0.285    2.9378   0.5657  -2.4335
 H2Z  H4   H  HCH2  0   0.289    2.8863   2.3212  -2.2236
 H2Z  H9   H  HCR6  0   0.257   -5.2130   0.1385  -2.0546
 H2Z  H8   H  HCR6  0   0.256   -7.2549   1.6664   2.1695
 H2Z  H20  H  HCH2  0   0.245   -8.2358  -1.6386   0.7915
 H2Z  H19  H  HCH2  0   0.200   -9.6394  -1.3743   1.8312
 H2Z  H17  H  HCH2  0   0.200   -9.4879  -3.0510  -0.7239
 H2Z  H18  H  HCH2  0   0.236   -9.6984  -3.6478   0.9312
 H2Z  H14  H  HCH2  0   0.198  -11.6112  -0.0983   0.8195
 H2Z  H13  H  HCH2  0   0.242  -11.4290   0.4566  -0.8486
 H2Z  C8   C  CSP   0   0.096   -3.4262   1.0169  -0.2563
 H2Z  C2   C  CH2   0  -0.305    4.8431   1.2542  -0.3948
 H2Z  C24  C  CH3   0  -0.800    6.2409  -0.5530   2.4951
 H2Z  O5   O  OS    0  -0.664    7.4349   1.5616   1.5070

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
 H2Z  C22  C    single    1.527  0.020  1.527
 H2Z  O    S    double    1.463  0.020  1.463
 H2Z  O5   S    double    1.465  0.020  1.465
 H2Z  S    C    single    1.847  0.020  1.847
 H2Z  S    C24  single    1.779  0.020  1.779
 H2Z  C    C23  single    1.536  0.020  1.536
 H2Z  C    C1   single    1.535  0.020  1.535
 H2Z  N3   O3   single    1.359  0.020  1.359
 H2Z  N3   C23  single    1.337  0.020  1.337
 H2Z  O2   C21  double    1.210  0.020  1.210
 H2Z  C23  O4   double    1.217  0.020  1.217
 H2Z  C2   C1   single    1.531  0.020  1.531
 H2Z  C2   N    single    1.441  0.020  1.441
 H2Z  C21  N    single    1.348  0.020  1.348
 H2Z  C21  N2   single    1.400  0.020  1.400
 H2Z  N    C3   single    1.457  0.020  1.457
 H2Z  N2   C20  aromatic  1.357  0.020  1.357
 H2Z  N2   C4   aromatic  1.366  0.020  1.366
 H2Z  C20  C6   aromatic  1.379  0.020  1.379
 H2Z  C3   C4   single    1.491  0.020  1.491
 H2Z  C4   C5   aromatic  1.359  0.020  1.359
 H2Z  C6   C5   aromatic  1.441  0.020  1.441
 H2Z  C6   C7   single    1.414  0.020  1.414
 H2Z  C7   C8   triple    1.208  0.020  1.208
 H2Z  C8   C9   single    1.423  0.020  1.423
 H2Z  C10  C9   aromatic  1.397  0.020  1.397
 H2Z  C10  C11  aromatic  1.386  0.020  1.386
 H2Z  C9   C12  aromatic  1.400  0.020  1.400
 H2Z  C11  C14  aromatic  1.391  0.020  1.391
 H2Z  C12  C13  aromatic  1.383  0.020  1.383
 H2Z  C14  C13  aromatic  1.394  0.020  1.394
 H2Z  C14  C15  single    1.506  0.020  1.506
 H2Z  C15  N1   single    1.447  0.020  1.447
 H2Z  C19  N1   single    1.452  0.020  1.452
 H2Z  C19  C18  single    1.517  0.020  1.517
 H2Z  N1   C16  single    1.452  0.020  1.452
 H2Z  C18  O1   single    1.411  0.020  1.411
 H2Z  C16  C17  single    1.517  0.020  1.517
 H2Z  O1   C17  single    1.410  0.020  1.410
 H2Z  N3   H25  single    0.860  0.020  1.020
 H2Z  C5   H6   single    0.930  0.020  1.080
 H2Z  C10  H7   single    0.930  0.020  1.080
 H2Z  C13  H10  single    0.930  0.020  1.080
 H2Z  C15  H11  single    0.970  0.020  1.090
 H2Z  C15  H12  single    0.970  0.020  1.090
 H2Z  C17  H16  single    0.970  0.020  1.090
 H2Z  C17  H15  single    0.970  0.020  1.090
 H2Z  C20  H21  single    0.930  0.020  1.080
 H2Z  C22  H22  single    0.970  0.020  1.090
 H2Z  C22  H24  single    0.970  0.020  1.090
 H2Z  C22  H23  single    0.970  0.020  1.090
 H2Z  C24  H27  single    0.970  0.020  1.090
 H2Z  C24  H29  single    0.970  0.020  1.090
 H2Z  C24  H28  single    0.970  0.020  1.090
 H2Z  O3   H26  single    0.850  0.020  0.980
 H2Z  C1   H    single    0.970  0.020  1.090
 H2Z  C1   H1   single    0.970  0.020  1.090
 H2Z  C2   H2   single    0.970  0.020  1.090
 H2Z  C2   H3   single    0.970  0.020  1.090
 H2Z  C3   H5   single    0.970  0.020  1.090
 H2Z  C3   H4   single    0.970  0.020  1.090
 H2Z  C12  H9   single    0.930  0.020  1.080
 H2Z  C11  H8   single    0.930  0.020  1.080
 H2Z  C19  H20  single    0.970  0.020  1.090
 H2Z  C19  H19  single    0.970  0.020  1.090
 H2Z  C18  H17  single    0.970  0.020  1.090
 H2Z  C18  H18  single    0.970  0.020  1.090
 H2Z  C16  H14  single    0.970  0.020  1.090
 H2Z  C16  H13  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
 H2Z  C16  N1   C19  109.92  3.000
 H2Z  C16  N1   C15  111.80  3.000
 H2Z  C19  N1   C15  112.22  3.000
 H2Z  H25  N3   O3   114.66  3.000
 H2Z  H25  N3   C23  124.49  3.000
 H2Z  O3   N3   C23  119.39  3.000
 H2Z  C3   C4   N2   107.65  3.000
 H2Z  C3   C4   C5   144.07  3.000
 H2Z  N2   C4   C5   108.28  3.000
 H2Z  H6   C5   C6   126.31  3.000
 H2Z  H6   C5   C4   127.68  3.000
 H2Z  C6   C5   C4   106.01  3.000
 H2Z  C20  C6   C7   125.01  3.000
 H2Z  C7   C6   C5   126.66  3.000
 H2Z  C20  C6   C5   108.32  3.000
 H2Z  C8   C7   C6   180.00  3.000
 H2Z  H7   C10  C11  119.92  3.000
 H2Z  H7   C10  C9   119.81  3.000
 H2Z  C11  C10  C9   120.27  3.000
 H2Z  H10  C13  C14  119.58  3.000
 H2Z  H10  C13  C12  119.47  3.000
 H2Z  C14  C13  C12  120.94  3.000
 H2Z  H12  C15  H11  106.11  3.000
 H2Z  H12  C15  C14  109.32  3.000
 H2Z  H11  C15  C14  108.75  3.000
 H2Z  H12  C15  N1   112.09  3.000
 H2Z  H11  C15  N1   107.83  3.000
 H2Z  C14  C15  N1   112.47  3.000
 H2Z  H15  C17  H16  107.95  3.000
 H2Z  H15  C17  C16  110.10  3.000
 H2Z  H16  C17  C16  109.20  3.000
 H2Z  H15  C17  O1   107.48  3.000
 H2Z  H16  C17  O1   110.43  3.000
 H2Z  C16  C17  O1   111.59  3.000
 H2Z  H21  C20  N2   122.95  3.000
 H2Z  H21  C20  C6   131.00  3.000
 H2Z  N2   C20  C6   106.05  3.000
 H2Z  N2   C21  O2   125.57  3.000
 H2Z  N2   C21  N    105.28  3.000
 H2Z  O2   C21  N    129.15  3.000
 H2Z  H23  C22  H24  106.99  3.000
 H2Z  H23  C22  H22  107.04  3.000
 H2Z  H24  C22  H22  108.74  3.000
 H2Z  H23  C22  C    111.48  3.000
 H2Z  H24  C22  C    109.62  3.000
 H2Z  H22  C22  C    112.76  3.000
 H2Z  C    S    O    106.40  3.000
 H2Z  C    S    O5   107.97  3.000
 H2Z  O    S    O5   117.69  3.000
 H2Z  C    S    C24  108.11  3.000
 H2Z  O5   S    C24  107.47  3.000
 H2Z  O    S    C24  108.87  3.000
 H2Z  C1   C    C23  107.28  3.000
 H2Z  C1   C    S    112.20  3.000
 H2Z  C23  C    S    104.26  3.000
 H2Z  C1   C    C22  112.20  3.000
 H2Z  C23  C    C22  115.13  3.000
 H2Z  S    C    C22  105.58  3.000
 H2Z  O4   C23  C    120.84  3.000
 H2Z  O4   C23  N3   123.51  3.000
 H2Z  C    C23  N3   115.64  3.000
 H2Z  H26  O3   N3   106.33  3.000
 H2Z  H1   C1   H    105.99  3.000
 H2Z  H1   C1   C2   109.26  3.000
 H2Z  H    C1   C2   108.78  3.000
 H2Z  H1   C1   C    109.70  3.000
 H2Z  H    C1   C    106.37  3.000
 H2Z  C2   C1   C    116.23  3.000
 H2Z  C3   N    C2   123.67  3.000
 H2Z  C3   N    C21  113.86  3.000
 H2Z  C2   N    C21  122.40  3.000
 H2Z  C21  N2   C20  136.40  3.000
 H2Z  C20  N2   C4   111.34  3.000
 H2Z  C21  N2   C4   112.26  3.000
 H2Z  H4   C3   H5   108.10  3.000
 H2Z  H4   C3   N    110.77  3.000
 H2Z  H5   C3   N    111.54  3.000
 H2Z  H4   C3   C4   112.87  3.000
 H2Z  H5   C3   C4   112.58  3.000
 H2Z  N    C3   C4   100.92  3.000
 H2Z  C12  C9   C10  118.74  3.000
 H2Z  C12  C9   C8   121.01  3.000
 H2Z  C10  C9   C8   120.24  3.000
 H2Z  H9   C12  C9   119.64  3.000
 H2Z  H9   C12  C13  119.93  3.000
 H2Z  C9   C12  C13  120.43  3.000
 H2Z  C11  C14  C15  120.78  3.000
 H2Z  C15  C14  C13  120.72  3.000
 H2Z  C11  C14  C13  118.49  3.000
 H2Z  H8   C11  C14  119.63  3.000
 H2Z  H8   C11  C10  119.24  3.000
 H2Z  C14  C11  C10  121.13  3.000
 H2Z  H19  C19  H20  107.07  3.000
 H2Z  H19  C19  C18  109.83  3.000
 H2Z  H20  C19  C18  108.58  3.000
 H2Z  H19  C19  N1   111.48  3.000
 H2Z  H20  C19  N1   109.74  3.000
 H2Z  C18  C19  N1   110.05  3.000
 H2Z  H18  C18  H17  107.99  3.000
 H2Z  H18  C18  O1   107.45  3.000
 H2Z  H17  C18  O1   110.38  3.000
 H2Z  H18  C18  C19  110.06  3.000
 H2Z  H17  C18  C19  109.17  3.000
 H2Z  O1   C18  C19  111.71  3.000
 H2Z  C18  O1   C17  110.76  3.000
 H2Z  H13  C16  H14  107.14  3.000
 H2Z  H13  C16  C17  108.87  3.000
 H2Z  H14  C16  C17  109.57  3.000
 H2Z  H13  C16  N1   109.45  3.000
 H2Z  H14  C16  N1   111.82  3.000
 H2Z  C17  C16  N1   109.92  3.000
 H2Z  C9   C8   C7   180.00  3.000
 H2Z  H3   C2   H2   106.64  3.000
 H2Z  H3   C2   N    107.92  3.000
 H2Z  H2   C2   N    108.10  3.000
 H2Z  H3   C2   C1   111.23  3.000
 H2Z  H2   C2   C1   111.78  3.000
 H2Z  N    C2   C1   110.96  3.000
 H2Z  H28  C24  H29  110.36  3.000
 H2Z  H28  C24  H27  109.40  3.000
 H2Z  H29  C24  H27  110.90  3.000
 H2Z  H28  C24  S    105.32  3.000
 H2Z  H29  C24  S    110.25  3.000
 H2Z  H27  C24  S    110.46  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
 H2Z  CONST_01  C6   C20  N2   C4      0.00   0.0  0
 H2Z  CONST_02  C20  C6   C5   C4      0.00   0.0  0
 H2Z  CONST_03  C20  N2   C4   C5      0.00   0.0  0
 H2Z  CONST_04  N2   C20  C6   C5      0.00   0.0  0
 H2Z  CONST_05  N2   C4   C5   C6      0.00   0.0  0
 H2Z  CONST_06  C13  C12  C9   C10     0.00   0.0  0
 H2Z  CONST_07  C13  C14  C11  C10     0.00   0.0  0
 H2Z  CONST_08  C14  C11  C10  C9      0.00   0.0  0
 H2Z  CONST_09  C14  C13  C12  C9      0.00   0.0  0
 H2Z  CONST_10  C11  C10  C9   C12     0.00   0.0  0
 H2Z  CONST_11  C11  C14  C13  C12     0.00   0.0  0
 H2Z  CONST_12  N    C21  N2   C4      0.00   0.0  0
 H2Z  CONST_13  C21  N    C3   C4      0.00   0.0  0
 H2Z  CONST_14  N    C21  N2   C20   180.00   0.0  0
 H2Z  CONST_15  C3   C4   N2   C20   180.00   0.0  0
 H2Z  CONST_16  C3   C4   N2   C21     0.00   0.0  0
 H2Z  CONST_17  N2   C4   C3   N       0.00   0.0  0
 H2Z  CONST_18  C3   N    C21  N2      0.00   0.0  0
 H2Z  CONST_19  C7   C6   C5   C4    180.00   0.0  0
 H2Z  CONST_20  N2   C20  C6   C7    180.00   0.0  0
 H2Z  CONST_21  C11  C10  C9   C8    180.00   0.0  0
 H2Z  CONST_22  C13  C12  C9   C8    180.00   0.0  0
 H2Z  CONST_23  C15  C14  C11  C10   180.00   0.0  0
 H2Z  CONST_24  C12  C13  C14  C15   180.00   0.0  0
 H2Z  CONST_25  O2   C21  N2   C4    180.00   0.0  0
 H2Z  CONST_26  C2   N    C3   C4    180.00   0.0  0
 H2Z  CONST_27  O2   C21  N2   C20     0.00   0.0  0
 H2Z  CONST_28  N2   C21  N    C2    180.00   0.0  0
 H2Z  CONST_29  C3   N    C21  O2    180.00   0.0  0
 H2Z  CONST_30  H21  C20  N2   C4    180.00   0.0  0
 H2Z  CONST_31  H9   C12  C9   C10   180.00   0.0  0
 H2Z  CONST_32  H8   C11  C14  C13   180.00   0.0  0
 H2Z  CONST_33  H6   C5   C6   C20   180.00   0.0  0
 H2Z  CONST_34  H10  C13  C12  C9    180.00   0.0  0
 H2Z  CONST_35  H7   C10  C9   C12   180.00   0.0  0
 H2Z  CONST_36  O2   C21  N    C2      0.00   0.0  0
 H2Z  CONST_37  O3   N3   C23  C     180.00   0.0  0
 H2Z  CONST_38  O3   N3   C23  O4      0.00   0.0  0
 H2Z  CONST_39  H25  N3   C23  C       0.00   0.0  0
 H2Z  Var_01    O1   C18  C19  N1    -56.87  30.0  1
 H2Z  Var_02    O1   C17  C16  N1     57.45  30.0  1
 H2Z  Var_03    C19  N1   C16  C17   -56.58  30.0  1
 H2Z  Var_04    C19  C18  O1   C17    57.17  30.0  1
 H2Z  Var_05    C16  N1   C19  C18    56.32  30.0  1
 H2Z  Var_06    C16  C17  O1   C18   -57.45  30.0  1
 H2Z  Var_07    C11  C14  C15  N1   -135.00  30.0  2
 H2Z  Var_08    H5   C3   C4   C5    -61.61  30.0  1
 H2Z  Var_09    C1   C2   N    C21    88.58  30.0  1
 H2Z  Var_10    N    C2   C1   C    -175.10  30.0  1
 H2Z  Var_11    H27  C24  S    O5     53.03  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
 H2Z  chir_01  C  S  C23  C1  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
 H2Z  plan-1  C7   0.020
 H2Z  plan-1  C10  0.020
 H2Z  plan-1  C13  0.020
 H2Z  plan-1  C15  0.020
 H2Z  plan-1  C9   0.020
 H2Z  plan-1  C12  0.020
 H2Z  plan-1  C14  0.020
 H2Z  plan-1  C11  0.020
 H2Z  plan-1  H7   0.020
 H2Z  plan-1  H10  0.020
 H2Z  plan-1  H9   0.020
 H2Z  plan-1  H8   0.020
 H2Z  plan-1  C8   0.020
 H2Z  plan-2  N3   0.020
 H2Z  plan-2  C    0.020
 H2Z  plan-2  C23  0.020
 H2Z  plan-2  O4   0.020
 H2Z  plan-2  O3   0.020
 H2Z  plan-2  H25  0.020
 H2Z  plan-3  C4   0.020
 H2Z  plan-3  C5   0.020
 H2Z  plan-3  C6   0.020
 H2Z  plan-3  C7   0.020
 H2Z  plan-3  C20  0.020
 H2Z  plan-3  C21  0.020
 H2Z  plan-3  N    0.020
 H2Z  plan-3  O2   0.020
 H2Z  plan-3  N2   0.020
 H2Z  plan-3  C3   0.020
 H2Z  plan-3  H6   0.020
 H2Z  plan-3  H21  0.020
 H2Z  plan-3  C8   0.020
 H2Z  plan-3  C2   0.020

