# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Aug  6 06:00:17 2021
#   Inital geometry file: a 167 line input string
#   Ligand name: (4~{S})-4-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-2~{H}-1,3-thiazol-2-yl]-4-[ethoxy(oxidanyl)phosphoryl]-4-oxidanyl-butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCO[P](O)(=O)[C@@](O)(CCC(O)=O)[C@H]1SC(=C(C)N1Cc2cnc(C)nc2N)CCO[P](O)(=O)O[P](O)(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
 ZP1  ZP1  '(4~{S})-4-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-2~{H}-1,3-thiazol-2-yl]-4-[ethoxy(oxidanyl)phosphoryl]-4-oxidanyl-butanoic acid'  ligand  70  39  .  2022-11-18  2022-11-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_ZP1
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
 ZP1  N1'  N  N     0  -0.445  41.8342  22.7665  25.1622
 ZP1  C2'  C  CR6   0   0.354  41.4132  22.6598  23.9081
 ZP1  CM2  C  CH3   0  -0.739  41.1769  21.2753  23.3917
 ZP1  N3'  N  N     0  -0.469  41.1749  23.6737  23.0904
 ZP1  C4'  C  CR6   0   0.459  41.4410  24.9124  23.5146
 ZP1  N4'  N  NH2   0  -0.839  41.1890  25.9054  22.6379
 ZP1  C5'  C  CR6   0  -0.035  41.9781  25.1352  24.8018
 ZP1  C6'  C  CR16  0  -0.066  42.1035  24.0027  25.5756
 ZP1  C7'  C  CH2   0  -0.451  42.4972  26.4525  25.3077
 ZP1  N3   N  NR5   0  -0.445  43.9329  26.6649  25.0289
 ZP1  C2   C  CR15  0  -0.293  44.2496  26.7931  23.6244
 ZP1  S1   S  S2    0   0.089  44.8916  25.1857  23.0612
 ZP1  C5   C  CR5   0  -0.183  45.3447  24.8368  24.7355
 ZP1  C4   C  CR5   0   0.314  44.7716  25.6720  25.6094
 ZP1  CM4  C  CH3   0  -0.743  44.9025  25.6542  27.0921
 ZP1  C6   C  CH2   0  -0.545  46.2096  23.6500  24.9884
 ZP1  C7   C  CH2   0  -0.162  45.3913  22.3872  24.7691
 ZP1  O7   O  O2    0  -0.589  46.2793  21.2549  24.7956
 ZP1  PA   P  P     0   1.486  45.8253  19.8965  24.1174
 ZP1  O1A  O  OH1   0  -0.721  47.0560  18.9976  24.5511
 ZP1  O2A  O  O     0  -0.670  44.4647  19.4060  24.3851
 ZP1  O3A  O  O2    0  -0.698  45.9939  20.1352  22.5197
 ZP1  PB   P  P     0   1.472  47.1394  20.8561  21.6213
 ZP1  O1B  O  O     0  -0.676  47.1000  20.3129  20.2557
 ZP1  O2B  O  OH1   0  -0.731  48.4825  20.7414  22.4561
 ZP1  O3B  O  OH1   0  -0.723  46.8973  22.4133  21.8091
 ZP1  C11  C  CT    0   0.021  45.1946  27.9868  23.3576
 ZP1  P4   P  P     0   1.416  46.9602  27.7754  23.9163
 ZP1  O5   O  OH1   0  -0.747  47.6106  29.2101  23.5502
 ZP1  O6   O  O     0  -0.696  47.7358  26.6249  23.3929
 ZP1  O8   O  O2    0  -0.596  46.8365  27.9021  25.5056
 ZP1  C12  C  CH2   0  -0.466  45.2267  28.3165  21.8609
 ZP1  O11  O  OH1   0  -0.657  44.6736  29.0964  24.0413
 ZP1  C13  C  CH2   0  -0.596  43.8545  28.4916  21.1957
 ZP1  C14  C  C     0   0.557  42.9503  29.4899  21.8703
 ZP1  O15  O  O     0  -0.454  41.9109  29.2140  22.4235
 ZP1  O16  O  OH1   0  -0.587  43.3980  30.7317  21.7535
 ZP1  C8   C  CH2   0  -0.181  47.8168  27.3051  26.3712
 ZP1  C9   C  CH3   0  -0.696  49.1992  27.9015  26.2227
 ZP1  H1   H  HCH3  0   0.243  40.9386  21.2818  22.3310
 ZP1  H2   H  HCH3  0   0.254  42.0604  20.6570  23.5560
 ZP1  H3   H  HCH3  0   0.253  40.3526  20.8039  23.9295
 ZP1  H4   H  HNH2  0   0.397  40.6751  25.6700  21.8049
 ZP1  H5   H  HNH2  0   0.400  41.1367  26.8682  22.9247
 ZP1  H6   H  HCR6  0   0.257  42.4426  24.0959  26.6031
 ZP1  H7   H  HCH2  0   0.289  42.3627  26.5106  26.3890
 ZP1  H8   H  HCH2  0   0.271  41.9525  27.3055  24.9000
 ZP1  H9   H  HCR5  0   0.300  43.3344  26.9979  23.0799
 ZP1  H10  H  HCH3  0   0.255  45.1115  26.6565  27.4672
 ZP1  H11  H  HCH3  0   0.257  43.9884  25.3149  27.5850
 ZP1  H12  H  HCH3  0   0.255  45.7039  24.9935  27.4150
 ZP1  H13  H  HCH2  0   0.268  46.6004  23.6685  26.0074
 ZP1  H14  H  HCH2  0   0.270  47.0639  23.6647  24.3089
 ZP1  H15  H  HCH2  0   0.232  44.8656  22.4378  23.8120
 ZP1  H16  H  HCH2  0   0.264  44.6393  22.2728  25.5501
 ZP1  H17  H  HOH1  0   0.511  46.9097  18.0462  24.4537
 ZP1  H18  H  HOH1  0   0.508  48.8997  19.8689  22.4420
 ZP1  H19  H  HOH1  0   0.508  46.2878  22.8018  21.1668
 ZP1  H20  H  HOH1  0   0.488  48.1672  29.1876  22.7613
 ZP1  H21  H  HCH2  0   0.274  45.7530  27.5237  21.3248
 ZP1  H22  H  HCH2  0   0.274  45.8071  29.2274  21.7113
 ZP1  H23  H  HOH1  0   0.457  44.3614  28.7682  24.8999
 ZP1  H24  H  HCH2  0   0.266  43.3214  27.5449  21.1152
 ZP1  H25  H  HCH2  0   0.305  44.0371  28.8283  20.1724
 ZP1  H26  H  HOH1  0   0.480  42.8028  31.3433  22.2121
 ZP1  H27  H  HCH2  0   0.243  47.4422  27.4768  27.3789
 ZP1  H28  H  HCH2  0   0.235  47.8363  26.2257  26.2039
 ZP1  H29  H  HCH3  0   0.245  49.8472  27.4794  26.9916
 ZP1  H30  H  HCH3  0   0.234  49.6451  27.6727  25.2554
 ZP1  H31  H  HCH3  0   0.237  49.1841  28.9830  26.3553

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
 ZP1  O15  C14  double    1.209  0.020  1.209
 ZP1  O1B  PB   double    1.470  0.020  1.470
 ZP1  C14  C13  single    1.506  0.020  1.506
 ZP1  C14  O16  single    1.325  0.020  1.325
 ZP1  C13  C12  single    1.535  0.020  1.535
 ZP1  PB   O3A  single    1.625  0.020  1.625
 ZP1  PB   O3B  single    1.587  0.020  1.587
 ZP1  PB   O2B  single    1.586  0.020  1.586
 ZP1  O3A  PA   single    1.624  0.020  1.624
 ZP1  C12  C11  single    1.533  0.020  1.533
 ZP1  O2A  PA   double    1.471  0.020  1.471
 ZP1  PA   O1A  single    1.585  0.020  1.585
 ZP1  PA   O7   single    1.585  0.020  1.585
 ZP1  N4'  C4'  single    1.348  0.020  1.348
 ZP1  C11  O11  single    1.404  0.020  1.404
 ZP1  C11  C2   single    1.546  0.020  1.546
 ZP1  C11  P4   single    1.864  0.020  1.864
 ZP1  S1   C2   single    1.820  0.020  1.820
 ZP1  S1   C5   single    1.769  0.020  1.769
 ZP1  C7   O7   single    1.439  0.020  1.439
 ZP1  C7   C6   single    1.521  0.020  1.521
 ZP1  C2   N3   single    1.445  0.020  1.445
 ZP1  O6   P4   double    1.483  0.020  1.483
 ZP1  O5   P4   single    1.617  0.020  1.617
 ZP1  N3'  C4'  aromatic  1.336  0.020  1.336
 ZP1  N3'  C2'  aromatic  1.324  0.020  1.324
 ZP1  P4   O8   single    1.599  0.020  1.599
 ZP1  C4'  C5'  aromatic  1.412  0.020  1.412
 ZP1  C5   C6   single    1.490  0.020  1.490
 ZP1  C5   C4   double    1.338  0.020  1.338
 ZP1  CM2  C2'  single    1.496  0.020  1.496
 ZP1  C2'  N1'  aromatic  1.327  0.020  1.327
 ZP1  N3   C4   single    1.423  0.020  1.423
 ZP1  N3   C7'  single    1.478  0.020  1.478
 ZP1  C4   CM4  single    1.489  0.020  1.489
 ZP1  C5'  C7'  single    1.504  0.020  1.504
 ZP1  C5'  C6'  aromatic  1.377  0.020  1.377
 ZP1  O8   C8   single    1.438  0.020  1.438
 ZP1  N1'  C6'  aromatic  1.331  0.020  1.331
 ZP1  C8   C9   single    1.513  0.020  1.513
 ZP1  CM2  H1   single    0.970  0.020  1.090
 ZP1  CM2  H2   single    0.970  0.020  1.090
 ZP1  CM2  H3   single    0.970  0.020  1.090
 ZP1  N4'  H4   single    0.890  0.020  1.040
 ZP1  N4'  H5   single    0.890  0.020  1.040
 ZP1  C6'  H6   single    0.930  0.020  1.080
 ZP1  C7'  H7   single    0.970  0.020  1.090
 ZP1  C7'  H8   single    0.970  0.020  1.090
 ZP1  C2   H9   single    0.970  0.020  1.090
 ZP1  CM4  H10  single    0.970  0.020  1.090
 ZP1  CM4  H11  single    0.970  0.020  1.090
 ZP1  CM4  H12  single    0.970  0.020  1.090
 ZP1  C6   H13  single    0.970  0.020  1.090
 ZP1  C6   H14  single    0.970  0.020  1.090
 ZP1  C7   H15  single    0.970  0.020  1.090
 ZP1  C7   H16  single    0.970  0.020  1.090
 ZP1  O1A  H17  single    0.850  0.020  0.980
 ZP1  O2B  H18  single    0.850  0.020  0.980
 ZP1  O3B  H19  single    0.850  0.020  0.980
 ZP1  O5   H20  single    0.850  0.020  0.980
 ZP1  C12  H21  single    0.970  0.020  1.090
 ZP1  C12  H22  single    0.970  0.020  1.090
 ZP1  O11  H23  single    0.850  0.020  0.980
 ZP1  C13  H24  single    0.970  0.020  1.090
 ZP1  C13  H25  single    0.970  0.020  1.090
 ZP1  O16  H26  single    0.850  0.020  0.980
 ZP1  C8   H27  single    0.970  0.020  1.090
 ZP1  C8   H28  single    0.970  0.020  1.090
 ZP1  C9   H29  single    0.970  0.020  1.090
 ZP1  C9   H30  single    0.970  0.020  1.090
 ZP1  C9   H31  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
 ZP1  C6'  N1'  C2'  115.61  3.000
 ZP1  N3'  C2'  CM2  117.84  3.000
 ZP1  CM2  C2'  N1'  116.78  3.000
 ZP1  N3'  C2'  N1'  125.38  3.000
 ZP1  H3   CM2  H2   107.02  3.000
 ZP1  H3   CM2  H1   108.53  3.000
 ZP1  H2   CM2  H1   109.14  3.000
 ZP1  H3   CM2  C2'  110.41  3.000
 ZP1  H2   CM2  C2'  110.15  3.000
 ZP1  H1   CM2  C2'  111.45  3.000
 ZP1  C4'  N3'  C2'  118.56  3.000
 ZP1  C5'  C4'  N4'  123.19  3.000
 ZP1  C5'  C4'  N3'  120.75  3.000
 ZP1  N4'  C4'  N3'  116.05  3.000
 ZP1  H5   N4'  H4   115.67  3.000
 ZP1  H5   N4'  C4'  121.95  3.000
 ZP1  H4   N4'  C4'  117.47  3.000
 ZP1  C7'  C5'  C6'  120.00  3.000
 ZP1  C6'  C5'  C4'  114.64  3.000
 ZP1  C7'  C5'  C4'  125.18  3.000
 ZP1  H6   C6'  C5'  119.30  3.000
 ZP1  H6   C6'  N1'  115.90  3.000
 ZP1  C5'  C6'  N1'  124.81  3.000
 ZP1  H8   C7'  H7   105.49  3.000
 ZP1  H8   C7'  N3   107.59  3.000
 ZP1  H7   C7'  N3   107.40  3.000
 ZP1  H8   C7'  C5'  112.76  3.000
 ZP1  H7   C7'  C5'  109.72  3.000
 ZP1  N3   C7'  C5'  113.44  3.000
 ZP1  C4   N3   C2   109.21  3.000
 ZP1  C4   N3   C7'  113.28  3.000
 ZP1  C2   N3   C7'  114.13  3.000
 ZP1  H9   C2   C11  106.47  3.000
 ZP1  H9   C2   S1   108.00  3.000
 ZP1  C11  C2   S1   114.39  3.000
 ZP1  H9   C2   N3   108.65  3.000
 ZP1  S1   C2   N3   107.43  3.000
 ZP1  C11  C2   N3   111.73  3.000
 ZP1  C5   S1   C2    88.38  3.000
 ZP1  C6   C5   C4   129.42  3.000
 ZP1  C4   C5   S1   112.67  3.000
 ZP1  C6   C5   S1   117.80  3.000
 ZP1  CM4  C4   C5   127.26  3.000
 ZP1  CM4  C4   N3   117.80  3.000
 ZP1  C5   C4   N3   114.93  3.000
 ZP1  H12  CM4  H11  107.09  3.000
 ZP1  H12  CM4  H10  108.36  3.000
 ZP1  H11  CM4  H10  106.89  3.000
 ZP1  H12  CM4  C4   111.58  3.000
 ZP1  H11  CM4  C4   112.30  3.000
 ZP1  H10  CM4  C4   110.39  3.000
 ZP1  H14  C6   H13  107.50  3.000
 ZP1  H14  C6   C7   110.03  3.000
 ZP1  H13  C6   C7   109.96  3.000
 ZP1  H14  C6   C5   109.74  3.000
 ZP1  H13  C6   C5   110.66  3.000
 ZP1  C7   C6   C5   108.94  3.000
 ZP1  H16  C7   H15  107.48  3.000
 ZP1  H16  C7   O7   109.25  3.000
 ZP1  H15  C7   O7   110.45  3.000
 ZP1  H16  C7   C6   110.79  3.000
 ZP1  H15  C7   C6   110.28  3.000
 ZP1  O7   C7   C6   108.58  3.000
 ZP1  PA   O7   C7   119.33  3.000
 ZP1  O3A  PA   O2A  108.91  3.000
 ZP1  O2A  PA   O1A  118.65  3.000
 ZP1  O3A  PA   O1A  105.78  3.000
 ZP1  O1A  PA   O7    98.44  3.000
 ZP1  O2A  PA   O7   118.23  3.000
 ZP1  O3A  PA   O7   105.38  3.000
 ZP1  H17  O1A  PA   114.39  3.000
 ZP1  PB   O3A  PA   133.03  3.000
 ZP1  O3B  PB   O2B   97.93  3.000
 ZP1  O2B  PB   O1B  119.02  3.000
 ZP1  O3B  PB   O1B  117.93  3.000
 ZP1  O2B  PB   O3A  105.90  3.000
 ZP1  O3B  PB   O3A  105.21  3.000
 ZP1  O1B  PB   O3A  109.32  3.000
 ZP1  H18  O2B  PB   115.02  3.000
 ZP1  H19  O3B  PB   114.32  3.000
 ZP1  O11  C11  C12  108.26  3.000
 ZP1  O11  C11  P4   107.17  3.000
 ZP1  C12  C11  P4   107.29  3.000
 ZP1  P4   C11  C2   116.09  3.000
 ZP1  O11  C11  C2   107.43  3.000
 ZP1  C12  C11  C2   110.34  3.000
 ZP1  O8   P4   O6   116.92  3.000
 ZP1  O8   P4   O5   100.71  3.000
 ZP1  O6   P4   O5   113.45  3.000
 ZP1  O8   P4   C11  102.45  3.000
 ZP1  O5   P4   C11  102.26  3.000
 ZP1  O6   P4   C11  118.53  3.000
 ZP1  H20  O5   P4   113.33  3.000
 ZP1  C8   O8   P4   120.85  3.000
 ZP1  H22  C12  H21  106.42  3.000
 ZP1  H22  C12  C13  108.73  3.000
 ZP1  H21  C12  C13  107.51  3.000
 ZP1  H22  C12  C11  108.95  3.000
 ZP1  H21  C12  C11  109.46  3.000
 ZP1  C13  C12  C11  115.40  3.000
 ZP1  H23  O11  C11  106.43  3.000
 ZP1  H25  C13  H24  106.28  3.000
 ZP1  H25  C13  C14  108.40  3.000
 ZP1  H24  C13  C14  108.37  3.000
 ZP1  H25  C13  C12  106.95  3.000
 ZP1  H24  C13  C12  111.74  3.000
 ZP1  C14  C13  C12  114.72  3.000
 ZP1  O16  C14  O15  122.99  3.000
 ZP1  O16  C14  C13  112.25  3.000
 ZP1  O15  C14  C13  124.72  3.000
 ZP1  H26  O16  C14  110.01  3.000
 ZP1  H28  C8   H27  107.68  3.000
 ZP1  H28  C8   C9   110.98  3.000
 ZP1  H27  C8   C9   110.07  3.000
 ZP1  H28  C8   O8   109.29  3.000
 ZP1  H27  C8   O8   104.91  3.000
 ZP1  C9   C8   O8   113.60  3.000
 ZP1  H31  C9   H30  108.79  3.000
 ZP1  H31  C9   H29  107.85  3.000
 ZP1  H30  C9   H29  107.55  3.000
 ZP1  H31  C9   C8   111.51  3.000
 ZP1  H30  C9   C8   112.23  3.000
 ZP1  H29  C9   C8   108.74  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
 ZP1  CONST_01  C4'  N3'  C2'  N1'     0.00   0.0  0
 ZP1  CONST_02  C4'  C5'  C6'  N1'     0.00   0.0  0
 ZP1  CONST_03  C5'  C4'  N3'  C2'     0.00   0.0  0
 ZP1  CONST_04  C5'  C6'  N1'  C2'     0.00   0.0  0
 ZP1  CONST_05  C6'  C5'  C4'  N3'     0.00   0.0  0
 ZP1  CONST_06  C6'  N1'  C2'  N3'     0.00   0.0  0
 ZP1  CONST_07  C7'  C5'  C6'  N1'   180.00   0.0  0
 ZP1  CONST_08  N4'  C4'  N3'  C2'   180.00   0.0  0
 ZP1  CONST_09  C4'  N3'  C2'  CM2   180.00   0.0  0
 ZP1  CONST_10  C6'  N1'  C2'  CM2   180.00   0.0  0
 ZP1  CONST_11  C7'  C5'  C4'  N3'   180.00   0.0  0
 ZP1  CONST_12  C6'  C5'  C4'  N4'   180.00   0.0  0
 ZP1  CONST_13  H6   C6'  N1'  C2'   180.00   0.0  0
 ZP1  CONST_14  H4   N4'  C4'  N3'     0.00   0.0  0
 ZP1  CONST_16  H26  O16  C14  C13   180.00   0.0  0
 ZP1  Var_01    S1   C5   C4   N3     -0.43  30.0  1
 ZP1  Var_02    C4   C5   S1   C2     14.35  30.0  1
 ZP1  Var_03    C5   C4   N3   C2    -18.54  30.0  1
 ZP1  Var_04    N3   C7'  C5'  C4'   -89.31  30.0  2
 ZP1  Var_05    C2   N3   C7'  C5'    66.32  30.0  2
 ZP1  Var_06    C7   C6   C5   S1    -71.76  30.0  3
 ZP1  Var_07    H1   CM2  C2'  N1'  -173.91  30.0  2
 ZP1  Var_08    H10  CM4  C4   N3    -48.40  30.0  3
 ZP1  Var_09    O7   C7   C6   C5    170.56  30.0  2
 ZP1  Var_10    O3A  PA   O7   C7     76.26  30.0  2
 ZP1  Var_11    O1B  PB   O3A  PA    156.14  30.0  2
 ZP1  Var_12    C14  C13  C12  C11    53.63  30.0  2
 ZP1  Var_13    C9   C8   O8   P4     64.21  30.0  3
 ZP1  Var_14    O15  C14  C13  C12  -114.19  30.0  1
 ZP1  Var_15    H29  C9   C8   O8    173.29  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
 ZP1  chir_01  C2   C11  S1   N3  negativ
 ZP1  chir_03  C11  O11  C2   P4  positiv
 ZP1  chir_04  PA   O2A  O1A  O7  both
 ZP1  chir_05  P4   O6   O5   O8  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
 ZP1  plan-1  N1'  0.020
 ZP1  plan-1  C2'  0.020
 ZP1  plan-1  CM2  0.020
 ZP1  plan-1  N3'  0.020
 ZP1  plan-1  C4'  0.020
 ZP1  plan-1  N4'  0.020
 ZP1  plan-1  C5'  0.020
 ZP1  plan-1  C6'  0.020
 ZP1  plan-1  C7'  0.020
 ZP1  plan-1  H6   0.020
 ZP1  plan-2  C4'  0.020
 ZP1  plan-2  N4'  0.020
 ZP1  plan-2  H4   0.020
 ZP1  plan-2  H5   0.020
 ZP1  plan-3  C7'  0.020
 ZP1  plan-3  N3   0.020
 ZP1  plan-3  C2   0.020
 ZP1  plan-3  C4   0.020
 ZP1  plan-4  C13  0.020
 ZP1  plan-4  C14  0.020
 ZP1  plan-4  O15  0.020
 ZP1  plan-4  O16  0.020
 ZP1  plan-4  H26  0.020

