# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 15:44:38 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: 4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(ccc1Nc2ncc3N(C)C(=O)C(F)(F)CN(C4CCCC4)c3n2)C(=O)NC5CCN(C)CC5
#
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
 79C  79C  4-[(9-cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-yl)amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide  ligand  74  39  .  2021-08-05  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_79C
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
 79C  C4   C  CR16  0  -0.415   3.0213  -2.0081   0.0019
 79C  C5   C  CR6   0  -0.036   3.6580  -0.8272  -0.3871
 79C  C6   C  CR16  0  -0.313   2.8926   0.3059  -0.6113
 79C  C7   C  CR16  0  -0.298   1.5142   0.2794  -0.4412
 79C  C8   C  CR6   0   0.280   0.8710  -0.8841  -0.0338
 79C  C10  C  CR6   0   0.609  -1.5239  -0.1654  -0.0417
 79C  C13  C  CR6   0   0.155  -3.6539   1.3818  -0.4580
 79C  C21  C  CH2   0  -0.423  -5.5801   0.3142   1.6873
 79C  C24  C  CH2   0  -0.464  -5.2622  -1.5079  -1.6671
 79C  C26  C  CH2   0  -0.451  -7.5533  -2.3412  -1.3787
 79C  C28  C  CR6   0   0.433  -3.7712   0.1160   0.1292
 79C  C3   C  CR6   0   0.347   1.6543  -2.0418   0.1907
 79C  N9   N  NH1   0  -0.762  -0.4896  -1.0171   0.1911
 79C  N11  N  N     0  -0.457  -1.3127   1.0162  -0.6076
 79C  C12  C  CR16  0  -0.001  -2.3751   1.7797  -0.8014
 79C  N14  N  NT    0  -0.555  -4.7772   2.1975  -0.7019
 79C  C16  C  C     0   0.414  -5.7373   2.4213   0.2214
 79C  O17  O  O     0  -0.442  -6.7580   3.0322  -0.0144
 79C  C18  C  CT    0   0.668  -5.4937   1.8375   1.6240
 79C  F19  F  F     0  -0.337  -4.2732   2.2671   2.0645
 79C  F20  F  F     0  -0.323  -6.4006   2.3748   2.4686
 79C  N22  N  NT    0  -0.515  -5.0235  -0.3810   0.5442
 79C  C23  C  CR15  0  -0.084  -5.9489  -0.7560  -0.5290
 79C  C25  C  CH2   0  -0.448  -6.4225  -2.1684  -2.4199
 79C  C27  C  CH2   0  -0.450  -7.0030  -1.7628  -0.0692
 79C  N29  N  N     0  -0.445  -2.7160  -0.6365   0.3413
 79C  C30  C  C     0   0.535   5.1368  -0.8664  -0.5814
 79C  O31  O  O     0  -0.496   5.7111  -1.9122  -0.8615
 79C  N32  N  NH1   0  -0.658   5.7818   0.3037  -0.4332
 79C  C33  C  CH1   0  -0.064   7.2183   0.4438  -0.5648
 79C  C34  C  CH2   0  -0.450   7.5703   1.8787  -0.9355
 79C  C35  C  CH2   0  -0.282   9.0784   2.0537  -1.0247
 79C  N36  N  NT    0  -0.408   9.7295   1.6757   0.2146
 79C  C37  C  CH3   0  -0.517  11.1501   1.9356   0.1632
 79C  C38  C  CH2   0  -0.282   9.4553   0.2904   0.5460
 79C  C39  C  CH2   0  -0.433   7.9629   0.0479   0.7075
 79C  H1   H  HCR6  0   0.283   3.6202  -2.8944   0.1613
 79C  H2   H  HCR6  0   0.254   3.3442   1.2288  -0.9514
 79C  H3   H  HCR6  0   0.292   0.9386   1.1685  -0.6373
 79C  H4   H  HCH3  0   0.260  -5.9144   2.2865  -2.4752
 79C  H5   H  HCH3  0   0.264  -5.1020   3.8002  -2.0393
 79C  H6   H  HCH3  0   0.263  -4.1695   2.4437  -2.6796
 79C  H7   H  HCH2  0   0.295  -5.0847  -0.0052   2.6099
 79C  H8   H  HCH2  0   0.292  -6.6304   0.0400   1.7836
 79C  H9   H  HCH2  0   0.245  -4.6568  -0.8688  -2.3119
 79C  H10  H  HCH2  0   0.235  -4.6008  -2.2646  -1.2362
 79C  H11  H  HCH2  0   0.233  -8.4459  -1.7976  -1.6910
 79C  H12  H  HCH2  0   0.237  -7.8503  -3.3827  -1.2567
 79C  H13  H  HCH3  0   0.234   2.4105  -4.1808   1.6573
 79C  H14  H  HCH3  0   0.265   0.9366  -5.0510   1.1888
 79C  H15  H  HCH3  0   0.234   2.1827  -4.7058  -0.0262
 79C  H16  H  HNH1  0   0.414  -0.7831  -1.9001   0.5823
 79C  H17  H  HCR6  0   0.295  -2.1991   2.7505  -1.2535
 79C  H18  H  HCR5  0   0.222  -6.4689   0.1163  -0.9560
 79C  H19  H  HCH2  0   0.233  -6.7539  -1.5333  -3.2429
 79C  H20  H  HCH2  0   0.237  -6.1173  -3.1168  -2.8618
 79C  H21  H  HCH2  0   0.244  -7.7866  -1.3264   0.5517
 79C  H22  H  HCH2  0   0.230  -6.5046  -2.5358   0.5221
 79C  H23  H  HNH1  0   0.399   5.2832   1.0815  -0.0299
 79C  H24  H  HCH1  0   0.238   7.5420  -0.2132  -1.3773
 79C  H25  H  HCH2  0   0.245   7.1123   2.1484  -1.8895
 79C  H26  H  HCH2  0   0.225   7.1747   2.5618  -0.1766
 79C  H27  H  HCH2  0   0.188   9.4639   1.4660  -1.8780
 79C  H28  H  HCH2  0   0.239   9.3095   3.0999  -1.2387
 79C  H30  H  HCH3  0   0.232  11.3300   2.9911  -0.0467
 79C  H31  H  HCH3  0   0.231  11.6094   1.7016   1.1250
 79C  H32  H  HCH3  0   0.190  11.6713   1.3475  -0.6089
 79C  H33  H  HCH2  0   0.187   9.8537  -0.3937  -0.2262
 79C  H34  H  HCH2  0   0.238   9.9711   0.0419   1.4765
 79C  H35  H  HCH2  0   0.220   7.5834   0.6377   1.5476
 79C  H36  H  HCH2  0   0.241   7.7859  -1.0041   0.9384
 79C  O2   O  O2    0  -0.485   0.9665  -3.1303   0.5866
 79C  C15  C  CH3   0  -0.546  -5.0081   2.7161  -2.0470
 79C  C1   C  CH3   0  -0.435   1.6750  -4.3237   0.8623

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
 79C  F19  C18  single    1.367  0.020  1.367
 79C  C18  F20  single    1.351  0.020  1.351
 79C  C18  C21  single    1.527  0.020  1.527
 79C  C18  C16  single    1.539  0.020  1.539
 79C  O17  C16  double    1.213  0.020  1.213
 79C  C21  N22  single    1.449  0.020  1.449
 79C  C26  C25  single    1.547  0.020  1.547
 79C  C26  C27  single    1.534  0.020  1.534
 79C  C25  C24  single    1.533  0.020  1.533
 79C  C16  N14  single    1.351  0.020  1.351
 79C  C24  C23  single    1.527  0.020  1.527
 79C  C27  C23  single    1.528  0.020  1.528
 79C  N22  C23  single    1.466  0.020  1.466
 79C  N22  C28  single    1.410  0.020  1.410
 79C  N14  C15  single    1.460  0.020  1.460
 79C  N14  C13  single    1.410  0.020  1.410
 79C  C28  C13  aromatic  1.400  0.020  1.400
 79C  C28  N29  aromatic  1.313  0.020  1.313
 79C  C13  C12  aromatic  1.383  0.020  1.383
 79C  C37  N36  single    1.445  0.020  1.445
 79C  N36  C35  single    1.450  0.020  1.450
 79C  N36  C38  single    1.451  0.020  1.451
 79C  N29  C10  aromatic  1.338  0.020  1.338
 79C  C35  C34  single    1.521  0.020  1.521
 79C  C12  N11  aromatic  1.323  0.020  1.323
 79C  C34  C33  single    1.523  0.020  1.523
 79C  C38  C39  single    1.521  0.020  1.521
 79C  C39  C33  single    1.526  0.020  1.526
 79C  C10  N11  aromatic  1.327  0.020  1.327
 79C  C10  N9   single    1.360  0.020  1.360
 79C  C7   C6   aromatic  1.389  0.020  1.389
 79C  C7   C8   aromatic  1.390  0.020  1.390
 79C  N32  C33  single    1.449  0.020  1.449
 79C  N32  C30  single    1.344  0.020  1.344
 79C  C6   C5   aromatic  1.386  0.020  1.386
 79C  N9   C8   single    1.385  0.020  1.385
 79C  C8   C3   aromatic  1.416  0.020  1.416
 79C  C5   C30  single    1.492  0.020  1.492
 79C  C5   C4   aromatic  1.397  0.020  1.397
 79C  C30  O31  double    1.226  0.020  1.226
 79C  C3   C4   aromatic  1.380  0.020  1.380
 79C  C3   O2   single    1.347  0.020  1.347
 79C  O2   C1   single    1.415  0.020  1.415
 79C  C4   H1   single    0.930  0.020  1.080
 79C  C6   H2   single    0.930  0.020  1.080
 79C  C7   H3   single    0.930  0.020  1.080
 79C  C15  H4   single    0.970  0.020  1.090
 79C  C15  H5   single    0.970  0.020  1.090
 79C  C15  H6   single    0.970  0.020  1.090
 79C  C21  H7   single    0.970  0.020  1.090
 79C  C21  H8   single    0.970  0.020  1.090
 79C  C24  H9   single    0.970  0.020  1.090
 79C  C24  H10  single    0.970  0.020  1.090
 79C  C26  H11  single    0.970  0.020  1.090
 79C  C26  H12  single    0.970  0.020  1.090
 79C  C1   H13  single    0.970  0.020  1.090
 79C  C1   H14  single    0.970  0.020  1.090
 79C  C1   H15  single    0.970  0.020  1.090
 79C  N9   H16  single    0.860  0.020  1.020
 79C  C12  H17  single    0.930  0.020  1.080
 79C  C23  H18  single    0.970  0.020  1.090
 79C  C25  H19  single    0.970  0.020  1.090
 79C  C25  H20  single    0.970  0.020  1.090
 79C  C27  H21  single    0.970  0.020  1.090
 79C  C27  H22  single    0.970  0.020  1.090
 79C  N32  H23  single    0.860  0.020  1.020
 79C  C33  H24  single    0.970  0.020  1.090
 79C  C34  H25  single    0.970  0.020  1.090
 79C  C34  H26  single    0.970  0.020  1.090
 79C  C35  H27  single    0.970  0.020  1.090
 79C  C35  H28  single    0.970  0.020  1.090
 79C  C37  H30  single    0.970  0.020  1.090
 79C  C37  H31  single    0.970  0.020  1.090
 79C  C37  H32  single    0.970  0.020  1.090
 79C  C38  H33  single    0.970  0.020  1.090
 79C  C38  H34  single    0.970  0.020  1.090
 79C  C39  H35  single    0.970  0.020  1.090
 79C  C39  H36  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
 79C  H1   C4   C3   120.54  3.000
 79C  H1   C4   C5   118.78  3.000
 79C  C3   C4   C5   120.68  3.000
 79C  C30  C5   C6   123.22  3.000
 79C  C30  C5   C4   117.77  3.000
 79C  C6   C5   C4   118.99  3.000
 79C  H2   C6   C7   117.95  3.000
 79C  H2   C6   C5   121.18  3.000
 79C  C7   C6   C5   120.85  3.000
 79C  H3   C7   C8   119.79  3.000
 79C  H3   C7   C6   119.49  3.000
 79C  C8   C7   C6   120.72  3.000
 79C  N9   C8   C3   116.05  3.000
 79C  C3   C8   C7   118.35  3.000
 79C  N9   C8   C7   125.60  3.000
 79C  N29  C10  N11  125.27  3.000
 79C  N11  C10  N9   120.64  3.000
 79C  N29  C10  N9   114.09  3.000
 79C  N14  C13  C12  121.84  3.000
 79C  C12  C13  C28  116.22  3.000
 79C  N14  C13  C28  121.93  3.000
 79C  H8   C21  H7   106.75  3.000
 79C  H8   C21  N22  108.61  3.000
 79C  H7   C21  N22  110.54  3.000
 79C  H8   C21  C18  108.02  3.000
 79C  H7   C21  C18  107.48  3.000
 79C  N22  C21  C18  115.10  3.000
 79C  H10  C24  H9   107.61  3.000
 79C  H10  C24  C25  110.68  3.000
 79C  H9   C24  C25  112.47  3.000
 79C  H10  C24  C23  108.60  3.000
 79C  H9   C24  C23  113.67  3.000
 79C  C25  C24  C23  103.76  3.000
 79C  H12  C26  H11  106.57  3.000
 79C  H12  C26  C27  111.25  3.000
 79C  H11  C26  C27  110.50  3.000
 79C  H12  C26  C25  112.42  3.000
 79C  H11  C26  C25  110.48  3.000
 79C  C27  C26  C25  105.69  3.000
 79C  N29  C28  N22  117.66  3.000
 79C  N29  C28  C13  121.22  3.000
 79C  N22  C28  C13  121.10  3.000
 79C  O2   C3   C8   115.14  3.000
 79C  O2   C3   C4   124.44  3.000
 79C  C8   C3   C4   120.41  3.000
 79C  H16  N9   C10  113.14  3.000
 79C  H16  N9   C8   115.62  3.000
 79C  C10  N9   C8   131.23  3.000
 79C  C12  N11  C10  116.66  3.000
 79C  H17  C12  N11  116.57  3.000
 79C  H17  C12  C13  120.72  3.000
 79C  N11  C12  C13  122.71  3.000
 79C  C16  N14  C15  117.29  3.000
 79C  C15  N14  C13  119.41  3.000
 79C  C16  N14  C13  122.97  3.000
 79C  C18  C16  O17  120.11  3.000
 79C  O17  C16  N14  123.29  3.000
 79C  C18  C16  N14  116.59  3.000
 79C  F20  C18  F19  105.85  3.000
 79C  F20  C18  C16  108.22  3.000
 79C  F19  C18  C16  108.42  3.000
 79C  C16  C18  C21  114.03  3.000
 79C  F20  C18  C21  109.44  3.000
 79C  F19  C18  C21  110.53  3.000
 79C  C23  N22  C28  115.81  3.000
 79C  C28  N22  C21  113.85  3.000
 79C  C23  N22  C21  117.24  3.000
 79C  H18  C23  C27  108.22  3.000
 79C  H18  C23  N22  112.29  3.000
 79C  C27  C23  N22  112.56  3.000
 79C  H18  C23  C24  108.25  3.000
 79C  N22  C23  C24  112.81  3.000
 79C  C27  C23  C24  102.12  3.000
 79C  H20  C25  H19  106.60  3.000
 79C  H20  C25  C26  112.36  3.000
 79C  H19  C25  C26  110.53  3.000
 79C  H20  C25  C24  111.23  3.000
 79C  H19  C25  C24  110.46  3.000
 79C  C26  C25  C24  105.72  3.000
 79C  H22  C27  H21  107.61  3.000
 79C  H22  C27  C23  108.30  3.000
 79C  H21  C27  C23  113.77  3.000
 79C  H22  C27  C26  111.02  3.000
 79C  H21  C27  C26  112.28  3.000
 79C  C23  C27  C26  103.83  3.000
 79C  C28  N29  C10  117.90  3.000
 79C  N32  C30  O31  122.90  3.000
 79C  O31  C30  C5   121.11  3.000
 79C  N32  C30  C5   116.00  3.000
 79C  H23  N32  C33  116.87  3.000
 79C  H23  N32  C30  118.58  3.000
 79C  C33  N32  C30  123.35  3.000
 79C  H24  C33  C39  108.60  3.000
 79C  H24  C33  C34  108.46  3.000
 79C  C39  C33  C34  109.54  3.000
 79C  H24  C33  N32  107.62  3.000
 79C  C39  C33  N32  112.50  3.000
 79C  C34  C33  N32  110.01  3.000
 79C  H26  C34  H25  107.45  3.000
 79C  H26  C34  C35  109.09  3.000
 79C  H25  C34  C35  109.65  3.000
 79C  H26  C34  C33  109.60  3.000
 79C  H25  C34  C33  110.39  3.000
 79C  C35  C34  C33  110.60  3.000
 79C  H28  C35  H27  106.50  3.000
 79C  H28  C35  N36  108.79  3.000
 79C  H27  C35  N36  111.38  3.000
 79C  H28  C35  C34  109.36  3.000
 79C  H27  C35  C34  109.26  3.000
 79C  N36  C35  C34  111.42  3.000
 79C  C38  N36  C37  111.45  3.000
 79C  C38  N36  C35  111.06  3.000
 79C  C37  N36  C35  111.35  3.000
 79C  H32  C37  H31  107.71  3.000
 79C  H32  C37  H30  107.67  3.000
 79C  H31  C37  H30  107.92  3.000
 79C  H32  C37  N36  113.20  3.000
 79C  H31  C37  N36  110.11  3.000
 79C  H30  C37  N36  110.05  3.000
 79C  H34  C38  H33  106.50  3.000
 79C  H34  C38  C39  109.67  3.000
 79C  H33  C38  C39  109.21  3.000
 79C  H34  C38  N36  108.82  3.000
 79C  H33  C38  N36  111.30  3.000
 79C  C39  C38  N36  111.23  3.000
 79C  H36  C39  H35  107.51  3.000
 79C  H36  C39  C38  109.59  3.000
 79C  H35  C39  C38  109.63  3.000
 79C  H36  C39  C33  110.32  3.000
 79C  H35  C39  C33  109.32  3.000
 79C  C38  C39  C33  110.42  3.000
 79C  C3   O2   C1   118.89  3.000
 79C  H6   C15  H5   108.72  3.000
 79C  H6   C15  H4   108.33  3.000
 79C  H5   C15  H4   108.87  3.000
 79C  H6   C15  N14  109.01  3.000
 79C  H5   C15  N14  111.16  3.000
 79C  H4   C15  N14  110.68  3.000
 79C  H15  C1   H14  109.03  3.000
 79C  H15  C1   H13  108.94  3.000
 79C  H14  C1   H13  109.05  3.000
 79C  H15  C1   O2   111.67  3.000
 79C  H14  C1   O2   106.43  3.000
 79C  H13  C1   O2   111.63  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
 79C  CONST_01  C7   C6   C5   C4      0.00   0.0  0
 79C  CONST_02  C7   C8   C3   C4      0.00   0.0  0
 79C  CONST_03  C8   C7   C6   C5      0.00   0.0  0
 79C  CONST_04  C8   C3   C4   C5      0.00   0.0  0
 79C  CONST_05  C3   C8   C7   C6      0.00   0.0  0
 79C  CONST_06  C3   C4   C5   C6      0.00   0.0  0
 79C  CONST_07  C13  C12  N11  C10     0.00   0.0  0
 79C  CONST_08  N11  C10  N29  C28     0.00   0.0  0
 79C  CONST_09  N29  C10  N11  C12     0.00   0.0  0
 79C  CONST_10  N9   C8   C3   C4    180.00   0.0  0
 79C  CONST_11  O2   C3   C4   C5    180.00   0.0  0
 79C  CONST_12  N9   C8   C7   C6    180.00   0.0  0
 79C  CONST_13  C30  C5   C6   C7    180.00   0.0  0
 79C  CONST_14  O2   C3   C8   C7    180.00   0.0  0
 79C  CONST_15  N9   C10  N29  C28   180.00   0.0  0
 79C  CONST_16  C30  C5   C4   C3    180.00   0.0  0
 79C  CONST_17  C12  N11  C10  N9    180.00   0.0  0
 79C  CONST_18  H2   C6   C5   C4    180.00   0.0  0
 79C  CONST_19  H3   C7   C6   C5    180.00   0.0  0
 79C  CONST_20  H1   C4   C5   C6    180.00   0.0  0
 79C  CONST_21  H17  C12  N11  C10   180.00   0.0  0
 79C  CONST_22  C33  N32  C30  C5    180.00   0.0  0
 79C  CONST_23  C33  N32  C30  O31     0.00   0.0  0
 79C  CONST_24  H23  N32  C30  C5      0.00   0.0  0
 79C  Var_01    C27  C26  C25  C24     0.43  30.0  1
 79C  Var_02    C23  C24  C25  C26   -26.08  30.0  1
 79C  Var_03    C25  C26  C27  C23    25.35  30.0  1
 79C  Var_04    N36  C35  C34  C33   -56.71  30.0  1
 79C  Var_05    N36  C38  C39  C33    57.28  30.0  1
 79C  Var_06    C38  N36  C35  C34    59.42  30.0  1
 79C  Var_07    C39  C38  N36  C35   -59.73  30.0  1
 79C  Var_08    C10  N9   C8   C7      7.68  30.0  2
 79C  Var_09    N29  C10  N9   C8   -178.46  30.0  1
 79C  Var_10    N32  C30  C5   C4   -154.80  30.0  2
 79C  Var_11    H30  C37  N36  C35    57.70  30.0  3
 79C  Var_12    H13  C1   O2   C3     59.45  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
 79C  chir_01  C23  C24  C27  N22  negativ
 79C  chir_02  C33  C34  C39  N32  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
 79C  plan-1  C4   0.020
 79C  plan-1  C5   0.020
 79C  plan-1  C6   0.020
 79C  plan-1  C7   0.020
 79C  plan-1  C8   0.020
 79C  plan-1  C3   0.020
 79C  plan-1  N9   0.020
 79C  plan-1  C30  0.020
 79C  plan-1  H1   0.020
 79C  plan-1  H2   0.020
 79C  plan-1  H3   0.020
 79C  plan-1  O2   0.020
 79C  plan-2  C10  0.020
 79C  plan-2  C13  0.020
 79C  plan-2  C28  0.020
 79C  plan-2  N9   0.020
 79C  plan-2  N11  0.020
 79C  plan-2  C12  0.020
 79C  plan-2  N14  0.020
 79C  plan-2  N22  0.020
 79C  plan-2  N29  0.020
 79C  plan-2  H17  0.020
 79C  plan-3  C13  0.020
 79C  plan-3  N14  0.020
 79C  plan-3  C16  0.020
 79C  plan-3  O17  0.020
 79C  plan-3  C18  0.020
 79C  plan-3  C15  0.020
 79C  plan-4  C5   0.020
 79C  plan-4  C30  0.020
 79C  plan-4  O31  0.020
 79C  plan-4  N32  0.020
 79C  plan-4  C33  0.020
 79C  plan-4  H23  0.020

