# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 16:17:55 2022
#   Inital geometry file: a 167 line input string
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cncc1[C@H](O)C2=Cc3cccnc3[C@@H](N4CCN(CC4)C(=O)OC(C)(C)C)c5ccc(Cl)cc25
#
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
 Z96  Z96  'None                     '  ligand  69  37  .  2022-09-15  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_Z96
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
 Z96  CL    CL  CL    0  -0.127   3.8423  -2.7008   2.9333
 Z96  C1    C   CR16  0  -0.313   0.9705   0.0470   2.9498
 Z96  N1    N   NT    0  -0.486  -3.5876   0.2774  -0.9244
 Z96  O1    O   O     0  -0.527  -5.6968   1.0893  -0.7146
 Z96  C2    C   CR6   0   0.196   0.6099   2.6695   0.7714
 Z96  N2    N   NR5   0  -0.438   4.2808  -0.8906  -2.2107
 Z96  O2    O   O2    0  -0.499  -5.2143  -1.0622  -0.2310
 Z96  C3    C   CR6   0   0.057   1.3497   2.6121  -0.4166
 Z96  N3    N   N     0  -0.443   4.8027  -3.0381  -2.2216
 Z96  O3    O   OH1   0  -0.642   1.1579  -0.6517  -3.0200
 Z96  C4    C   CR16  0  -0.192   1.9581   3.7920  -0.8449
 Z96  N4    N   N     0  -0.403   0.5310   3.7615   1.5205
 Z96  C5    C   CR16  0  -0.319   1.8722   4.9314  -0.0663
 Z96  N5    N   NT    0  -0.402  -1.1007   1.0077   0.2312
 Z96  C6    C   CH1   0  -0.206  -0.1585   1.4566   1.2393
 Z96  C7    C   CR6   0   0.059   0.8614   0.4086   1.6110
 Z96  C8    C   CR6   0   0.088   1.7022  -0.1941   0.6574
 Z96  C9    C   C     0   0.034   1.6489   0.1522  -0.7745
 Z96  C10   C   CR16  0  -0.081   1.1582   4.8599   1.1206
 Z96  C11   C   CH1   0  -0.059   1.7458  -0.9935  -1.7846
 Z96  C12   C   C1    0  -0.333   1.4815   1.4039  -1.2173
 Z96  C13   C   CR16  0  -0.216   1.8768  -0.9043   3.3833
 Z96  C14   C   CR6   0  -0.034   2.6903  -1.5034   2.4379
 Z96  C15   C   CR16  0  -0.262   2.6085  -1.1635   1.1011
 Z96  C17   C   CH2   0  -0.276  -1.7153  -0.2690   0.5391
 Z96  C18   C   CH2   0  -0.321  -2.5801  -0.7228  -0.6245
 Z96  C19   C   CH2   0  -0.316  -3.0000   1.5719  -1.2024
 Z96  C20   C   CH2   0  -0.280  -2.1082   2.0124  -0.0530
 Z96  C21   C   CR15  0  -0.220   3.4710  -2.8985  -1.9841
 Z96  C22   C   CH3   0  -0.674  -6.9947  -0.6605   1.4089
 Z96  C24   C   CH3   0  -0.671  -7.5429  -1.3340  -0.9633
 Z96  C25   C   C     0   0.764  -4.9038   0.1713  -0.6186
 Z96  C26   C   CH3   0  -0.657  -6.3682  -2.9187   0.5587
 Z96  C27   C   CR5   0   0.210   3.1131  -1.5763  -1.9667
 Z96  C28   C   CR15  0   0.083   5.2519  -1.8163  -2.3542
 Z96  C29   C   CT    0   0.196  -6.5478  -1.4515   0.1850
 Z96  H1    H   HCR6  0   0.266   0.3144   0.5124   3.6743
 Z96  HO3   H   HOH1  0   0.455   1.8396  -0.4155  -3.6553
 Z96  H4    H   HCR6  0   0.268   2.5112   3.8055  -1.7767
 Z96  H5    H   HCR6  0   0.272   2.3482   5.8545  -0.3666
 Z96  H6    H   HCH1  0   0.242  -0.6791   1.7563   2.1636
 Z96  H10   H   HCR6  0   0.265   1.0757   5.7269   1.7661
 Z96  H11   H   HCH1  0   0.257   1.1399  -1.8108  -1.3750
 Z96  H12   H   H     0   0.259   1.4905   1.5697  -2.2886
 Z96  H13   H   HCR6  0   0.282   1.9374  -1.1754   4.4282
 Z96  H15   H   HCR6  0   0.287   3.2749  -1.6484   0.4039
 Z96  H17   H   HCH2  0   0.249  -0.9443  -1.0237   0.6999
 Z96  H17A  H   HCH2  0   0.201  -2.3283  -0.2286   1.4569
 Z96  H18   H   HCH2  0   0.271  -3.0325  -1.6844  -0.4061
 Z96  H18A  H   HCH2  0   0.242  -1.9444  -0.8444  -1.5068
 Z96  H19   H   HCH2  0   0.243  -2.4024   1.4970  -2.1156
 Z96  H19A  H   HCH2  0   0.264  -3.7788   2.3097  -1.3733
 Z96  H20   H   HCH2  0   0.201  -2.7319   2.2272   0.8329
 Z96  H20A  H   HCH2  0   0.249  -1.6264   2.9485  -0.3406
 Z96  H21   H   HCR5  0   0.262   2.8207  -3.7458  -1.8212
 Z96  H22   H   HCH3  0   0.246  -7.1996   0.3827   1.1803
 Z96  H22A  H   HCH3  0   0.234  -7.9108  -1.1017   1.8040
 Z96  H22B  H   HCH3  0   0.234  -6.2415  -0.7035   2.1975
 Z96  H23   H   HCH3  0   0.265   4.2650   1.0363  -1.3753
 Z96  H23A  H   HCH3  0   0.275   5.5350   0.7144  -2.5625
 Z96  H23B  H   HCH3  0   0.254   3.8781   0.9691  -3.1022
 Z96  H24   H   HCH3  0   0.234  -7.1868  -1.8683  -1.8459
 Z96  H24A  H   HCH3  0   0.232  -8.4871  -1.7898  -0.6622
 Z96  H24B  H   HCH3  0   0.246  -7.7447  -0.3019  -1.2389
 Z96  H26   H   HCH3  0   0.237  -5.6482  -3.0363   1.3700
 Z96  H26A  H   HCH3  0   0.229  -7.3183  -3.3381   0.8885
 Z96  H26B  H   HCH3  0   0.236  -6.0220  -3.5046  -0.2942
 Z96  H28   H   HCR5  0   0.284   6.2748  -1.5354  -2.5579
 Z96  C23   C   CH3   0  -0.533   4.4921   0.5380  -2.3141

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
 Z96  CL   C14   single    1.734  0.020  1.734
 Z96  C13  C1    aromatic  1.384  0.020  1.384
 Z96  C1   C7    aromatic  1.391  0.020  1.391
 Z96  C1   H1    single    0.930  0.020  1.080
 Z96  C18  N1    single    1.451  0.020  1.451
 Z96  N1   C19   single    1.449  0.020  1.449
 Z96  N1   C25   single    1.355  0.020  1.355
 Z96  C25  O1    double    1.217  0.020  1.217
 Z96  N4   C2    aromatic  1.327  0.020  1.327
 Z96  C6   C2    single    1.510  0.020  1.510
 Z96  C2   C3    aromatic  1.401  0.020  1.401
 Z96  C23  N2    single    1.448  0.020  1.448
 Z96  N2   C27   aromatic  1.376  0.020  1.376
 Z96  N2   C28   aromatic  1.349  0.020  1.349
 Z96  O2   C25   single    1.330  0.020  1.330
 Z96  O2   C29   single    1.450  0.020  1.450
 Z96  C3   C4    aromatic  1.395  0.020  1.395
 Z96  C3   C12   single    1.455  0.020  1.455
 Z96  C28  N3    aromatic  1.309  0.020  1.309
 Z96  C21  N3    aromatic  1.360  0.020  1.360
 Z96  C11  O3    single    1.410  0.020  1.410
 Z96  O3   HO3   single    0.850  0.020  0.980
 Z96  C5   C4    aromatic  1.383  0.020  1.383
 Z96  C4   H4    single    0.930  0.020  1.080
 Z96  N4   C10   aromatic  1.327  0.020  1.327
 Z96  C10  C5    aromatic  1.387  0.020  1.387
 Z96  C5   H5    single    0.930  0.020  1.080
 Z96  C6   N5    single    1.451  0.020  1.451
 Z96  C17  N5    single    1.450  0.020  1.450
 Z96  N5   C20   single    1.451  0.020  1.451
 Z96  C7   C6    single    1.509  0.020  1.509
 Z96  C6   H6    single    0.970  0.020  1.090
 Z96  C7   C8    aromatic  1.407  0.020  1.407
 Z96  C15  C8    aromatic  1.399  0.020  1.399
 Z96  C8   C9    single    1.474  0.020  1.474
 Z96  C9   C12   double    1.338  0.020  1.338
 Z96  C9   C11   single    1.530  0.020  1.530
 Z96  C10  H10   single    0.930  0.020  1.080
 Z96  C11  C27   single    1.497  0.020  1.497
 Z96  C11  H11   single    0.970  0.020  1.090
 Z96  C12  H12   single    0.930  0.020  1.080
 Z96  C13  C14   aromatic  1.384  0.020  1.384
 Z96  C13  H13   single    0.930  0.020  1.080
 Z96  C14  C15   aromatic  1.382  0.020  1.382
 Z96  C15  H15   single    0.930  0.020  1.080
 Z96  C17  C18   single    1.519  0.020  1.519
 Z96  C17  H17   single    0.970  0.020  1.090
 Z96  C17  H17A  single    0.970  0.020  1.090
 Z96  C18  H18   single    0.970  0.020  1.090
 Z96  C18  H18A  single    0.970  0.020  1.090
 Z96  C20  C19   single    1.520  0.020  1.520
 Z96  C19  H19   single    0.970  0.020  1.090
 Z96  C19  H19A  single    0.970  0.020  1.090
 Z96  C20  H20   single    0.970  0.020  1.090
 Z96  C20  H20A  single    0.970  0.020  1.090
 Z96  C27  C21   aromatic  1.370  0.020  1.370
 Z96  C21  H21   single    0.930  0.020  1.080
 Z96  C29  C22   single    1.524  0.020  1.524
 Z96  C22  H22   single    0.970  0.020  1.090
 Z96  C22  H22A  single    0.970  0.020  1.090
 Z96  C22  H22B  single    0.970  0.020  1.090
 Z96  C23  H23   single    0.970  0.020  1.090
 Z96  C23  H23A  single    0.970  0.020  1.090
 Z96  C23  H23B  single    0.970  0.020  1.090
 Z96  C24  C29   single    1.524  0.020  1.524
 Z96  C24  H24   single    0.970  0.020  1.090
 Z96  C24  H24A  single    0.970  0.020  1.090
 Z96  C24  H24B  single    0.970  0.020  1.090
 Z96  C26  C29   single    1.525  0.020  1.525
 Z96  C26  H26   single    0.970  0.020  1.090
 Z96  C26  H26A  single    0.970  0.020  1.090
 Z96  C26  H26B  single    0.970  0.020  1.090
 Z96  C28  H28   single    0.930  0.020  1.080

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
 Z96  H1    C1   C13   118.87  3.000
 Z96  H1    C1   C7    119.00  3.000
 Z96  C13   C1   C7    122.11  3.000
 Z96  C25   N1   C19   120.48  3.000
 Z96  C25   N1   C18   125.01  3.000
 Z96  C19   N1   C18   111.96  3.000
 Z96  C6    C2   N4    117.13  3.000
 Z96  C6    C2   C3    119.91  3.000
 Z96  N4    C2   C3    122.96  3.000
 Z96  C28   N2   C27   106.73  3.000
 Z96  C28   N2   C23   124.35  3.000
 Z96  C27   N2   C23   128.92  3.000
 Z96  C29   O2   C25   123.19  3.000
 Z96  C12   C3   C4    119.59  3.000
 Z96  C12   C3   C2    123.26  3.000
 Z96  C4    C3   C2    117.14  3.000
 Z96  C28   N3   C21   104.95  3.000
 Z96  HO3   O3   C11   110.05  3.000
 Z96  H4    C4   C5    120.38  3.000
 Z96  H4    C4   C3    119.81  3.000
 Z96  C5    C4   C3    119.80  3.000
 Z96  C10   N4   C2    118.90  3.000
 Z96  H5    C5   C10   120.55  3.000
 Z96  H5    C5   C4    121.32  3.000
 Z96  C10   C5   C4    118.13  3.000
 Z96  C20   N5   C17   110.91  3.000
 Z96  C20   N5   C6    111.88  3.000
 Z96  C17   N5   C6    113.59  3.000
 Z96  H6    C6   C7    107.55  3.000
 Z96  H6    C6   N5    111.10  3.000
 Z96  C7    C6   N5    113.27  3.000
 Z96  H6    C6   C2    106.36  3.000
 Z96  C7    C6   C2    106.87  3.000
 Z96  N5    C6   C2    111.33  3.000
 Z96  C8    C7   C6    122.31  3.000
 Z96  C8    C7   C1    119.61  3.000
 Z96  C6    C7   C1    118.07  3.000
 Z96  C15   C8   C9    119.61  3.000
 Z96  C9    C8   C7    122.42  3.000
 Z96  C15   C8   C7    117.97  3.000
 Z96  C12   C9   C11   119.32  3.000
 Z96  C11   C9   C8    117.58  3.000
 Z96  C12   C9   C8    123.07  3.000
 Z96  H10   C10  C5    120.50  3.000
 Z96  H10   C10  N4    116.53  3.000
 Z96  C5    C10  N4    122.96  3.000
 Z96  H11   C11  C27   105.06  3.000
 Z96  H11   C11  C9    106.04  3.000
 Z96  C27   C11  C9    115.43  3.000
 Z96  H11   C11  O3    106.11  3.000
 Z96  C27   C11  O3    111.62  3.000
 Z96  C9    C11  O3    111.74  3.000
 Z96  H12   C12  C9    117.97  3.000
 Z96  H12   C12  C3    114.67  3.000
 Z96  C9    C12  C3    127.29  3.000
 Z96  H13   C13  C14   121.25  3.000
 Z96  H13   C13  C1    120.79  3.000
 Z96  C14   C13  C1    117.95  3.000
 Z96  C15   C14  C13   121.32  3.000
 Z96  C15   C14  CL    119.05  3.000
 Z96  C13   C14  CL    119.63  3.000
 Z96  H15   C15  C14   118.54  3.000
 Z96  H15   C15  C8    120.41  3.000
 Z96  C14   C15  C8    121.03  3.000
 Z96  H17A  C17  H17   107.16  3.000
 Z96  H17A  C17  C18   109.36  3.000
 Z96  H17   C17  C18   107.98  3.000
 Z96  H17A  C17  N5    112.31  3.000
 Z96  H17   C17  N5    109.93  3.000
 Z96  C18   C17  N5    109.98  3.000
 Z96  H18A  C18  H18   107.82  3.000
 Z96  H18A  C18  C17   108.67  3.000
 Z96  H18   C18  C17   110.36  3.000
 Z96  H18A  C18  N1    108.26  3.000
 Z96  H18   C18  N1    111.29  3.000
 Z96  C17   C18  N1    110.35  3.000
 Z96  H19A  C19  H19   107.87  3.000
 Z96  H19A  C19  C20   110.04  3.000
 Z96  H19   C19  C20   109.30  3.000
 Z96  H19A  C19  N1    110.26  3.000
 Z96  H19   C19  N1    108.71  3.000
 Z96  C20   C19  N1    110.60  3.000
 Z96  H20A  C20  H20   107.09  3.000
 Z96  H20A  C20  C19   107.95  3.000
 Z96  H20   C20  C19   109.37  3.000
 Z96  H20A  C20  N5    109.82  3.000
 Z96  H20   C20  N5    111.70  3.000
 Z96  C19   C20  N5    110.78  3.000
 Z96  H21   C21  C27   126.71  3.000
 Z96  H21   C21  N3    122.36  3.000
 Z96  C27   C21  N3    110.93  3.000
 Z96  H22B  C22  H22A  107.57  3.000
 Z96  H22B  C22  H22   108.65  3.000
 Z96  H22A  C22  H22   107.82  3.000
 Z96  H22B  C22  C29   110.94  3.000
 Z96  H22A  C22  C29   109.10  3.000
 Z96  H22   C22  C29   112.60  3.000
 Z96  H24B  C24  H24A  107.82  3.000
 Z96  H24B  C24  H24   108.68  3.000
 Z96  H24A  C24  H24   107.52  3.000
 Z96  H24B  C24  C29   112.67  3.000
 Z96  H24A  C24  C29   108.97  3.000
 Z96  H24   C24  C29   111.01  3.000
 Z96  O2    C25  O1    124.79  3.000
 Z96  O2    C25  N1    111.42  3.000
 Z96  O1    C25  N1    123.78  3.000
 Z96  H26B  C26  H26A  107.85  3.000
 Z96  H26B  C26  H26   108.29  3.000
 Z96  H26A  C26  H26   107.99  3.000
 Z96  H26B  C26  C29   111.26  3.000
 Z96  H26A  C26  C29   110.00  3.000
 Z96  H26   C26  C29   111.33  3.000
 Z96  C21   C27  C11   128.01  3.000
 Z96  C21   C27  N2    104.89  3.000
 Z96  C11   C27  N2    127.05  3.000
 Z96  H28   C28  N3    125.94  3.000
 Z96  H28   C28  N2    121.55  3.000
 Z96  N3    C28  N2    112.50  3.000
 Z96  C26   C29  C24   109.62  3.000
 Z96  C26   C29  C22   109.70  3.000
 Z96  C24   C29  C22   111.93  3.000
 Z96  C26   C29  O2    102.73  3.000
 Z96  C24   C29  O2    111.32  3.000
 Z96  C22   C29  O2    111.14  3.000
 Z96  H23B  C23  H23A  108.16  3.000
 Z96  H23B  C23  H23   109.03  3.000
 Z96  H23A  C23  H23   108.88  3.000
 Z96  H23B  C23  N2    111.12  3.000
 Z96  H23A  C23  N2    108.46  3.000
 Z96  H23   C23  N2    111.12  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
 Z96  CONST_01  C15  C14  C13  C1      0.00   0.0  0
 Z96  CONST_02  C5   C10  N4   C2      0.00   0.0  0
 Z96  CONST_03  N3   C21  C27  N2      0.00   0.0  0
 Z96  CONST_04  C21  N3   C28  N2      0.00   0.0  0
 Z96  CONST_05  C10  C5   C4   C3      0.00   0.0  0
 Z96  CONST_06  C27  N2   C28  N3      0.00   0.0  0
 Z96  CONST_07  N4   C10  C5   C4      0.00   0.0  0
 Z96  CONST_08  C14  C13  C1   C7      0.00   0.0  0
 Z96  CONST_09  C13  C14  C15  C8      0.00   0.0  0
 Z96  CONST_10  C28  N2   C27  C21     0.00   0.0  0
 Z96  CONST_11  C28  N3   C21  C27     0.00   0.0  0
 Z96  CONST_12  C1   C13  C14  CL    180.00   0.0  0
 Z96  CONST_13  C8   C15  C14  CL    180.00   0.0  0
 Z96  CONST_14  C23  N2   C28  N3    180.00   0.0  0
 Z96  CONST_15  C11  C27  C21  N3    180.00   0.0  0
 Z96  CONST_16  C28  N2   C27  C11   180.00   0.0  0
 Z96  CONST_17  C23  N2   C27  C21   180.00   0.0  0
 Z96  CONST_18  H10  C10  N4   C2    180.00   0.0  0
 Z96  CONST_19  H21  C21  C27  N2    180.00   0.0  0
 Z96  CONST_20  H5   C5   C4   C3    180.00   0.0  0
 Z96  CONST_21  H13  C13  C1   C7    180.00   0.0  0
 Z96  CONST_22  H4   C4   C5   C10   180.00   0.0  0
 Z96  CONST_23  H15  C15  C14  C13   180.00   0.0  0
 Z96  CONST_24  H1   C1   C13  C14   180.00   0.0  0
 Z96  CONST_25  H28  C28  N3   C21   180.00   0.0  0
 Z96  Var_01    N5   C17  C18  N1    -57.36  30.0  1
 Z96  Var_02    N5   C20  C19  N1     55.20  30.0  1
 Z96  Var_03    C18  C17  N5   C6   -174.61  30.0  1
 Z96  Var_04    C19  C20  N5   C6    174.60  30.0  1
 Z96  Var_05    C19  N1   C18  C17    56.43  30.0  1
 Z96  Var_06    C20  C19  N1   C18   -55.20  30.0  1
 Z96  Var_07    C18  N1   C25  O1    169.71  30.0  2
 Z96  Var_08    H23  C23  N2   C27    63.10  30.0  2
 Z96  Var_09    C26  C29  O2   C25  -178.43  30.0  3
 Z96  Var_10    H22  C22  C29  O2     70.80  30.0  3
 Z96  Var_11    H24  C24  C29  O2     52.37  30.0  3
 Z96  Var_12    H26  C26  C29  O2     60.69  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
 Z96  chir_01  C6   C2  N5  C7   negativ
 Z96  chir_02  C11  O3  C9  C27  positiv

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
 Z96  plan-1  N2   0.020
 Z96  plan-1  N3   0.020
 Z96  plan-1  C11  0.020
 Z96  plan-1  C21  0.020
 Z96  plan-1  C27  0.020
 Z96  plan-1  C28  0.020
 Z96  plan-1  H21  0.020
 Z96  plan-1  H28  0.020
 Z96  plan-1  C23  0.020
 Z96  plan-2  C2   0.020
 Z96  plan-2  C3   0.020
 Z96  plan-2  C4   0.020
 Z96  plan-2  N4   0.020
 Z96  plan-2  C5   0.020
 Z96  plan-2  C6   0.020
 Z96  plan-2  C10  0.020
 Z96  plan-2  C12  0.020
 Z96  plan-2  H4   0.020
 Z96  plan-2  H5   0.020
 Z96  plan-2  H10  0.020
 Z96  plan-3  CL   0.020
 Z96  plan-3  C1   0.020
 Z96  plan-3  C6   0.020
 Z96  plan-3  C7   0.020
 Z96  plan-3  C8   0.020
 Z96  plan-3  C9   0.020
 Z96  plan-3  C13  0.020
 Z96  plan-3  C14  0.020
 Z96  plan-3  C15  0.020
 Z96  plan-3  H1   0.020
 Z96  plan-3  H13  0.020
 Z96  plan-3  H15  0.020
 Z96  plan-4  N1   0.020
 Z96  plan-4  O1   0.020
 Z96  plan-4  O2   0.020
 Z96  plan-4  C25  0.020

