# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 19:32:13 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: 4-[(4-methylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3
#
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
 STI  STI  4-[(4-methylpiperazin-1-yl)methyl]-N-{4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl}benzamide  ligand  68  37  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_STI
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
 STI  C1    C  CR16  0  -0.313   2.0307   0.0637   9.1781
 STI  C6    C  CR16  0  -0.161   1.5090   0.1661   7.9014
 STI  C5    C  CR6   0  -0.044   2.2943  -0.2168   6.8163
 STI  C4    C  CR16  0  -0.095   3.5721  -0.7037   7.0877
 STI  N3    N  N     0  -0.398   4.0760  -0.8099   8.3086
 STI  C2    C  CR16  0  -0.060   3.3192  -0.4279   9.3307
 STI  C7    C  CR6   0   0.296   1.7807  -0.1238   5.4368
 STI  C12   C  CR16  0  -0.399   2.6247  -0.0894   4.3255
 STI  C11   C  CR16  0   0.010   2.0067  -0.0123   3.0939
 STI  N10   N  N     0  -0.465   0.6904   0.0391   2.9407
 STI  C9    C  CR6   0   0.607  -0.0267   0.0210   4.0586
 STI  N8    N  N     0  -0.495   0.4662  -0.0637   5.2964
 STI  N13   N  NH1   0  -0.780  -1.3857   0.0972   4.0092
 STI  C14   C  CR6   0   0.337  -2.2713   0.1744   2.9388
 STI  C19   C  CR6   0   0.023  -3.6058   0.5111   3.2405
 STI  C18   C  CR16  0  -0.294  -4.5126   0.5609   2.1942
 STI  C17   C  CR16  0  -0.321  -4.1633   0.3113   0.8738
 STI  C16   C  CR6   0   0.403  -2.8404  -0.0052   0.5886
 STI  C15   C  CR16  0  -0.436  -1.9047  -0.0782   1.6208
 STI  N21   N  NH1   0  -0.762  -2.3614  -0.2974  -0.6953
 STI  C22   C  C     0   0.520  -2.8902   0.0647  -1.8912
 STI  C23   C  CR6   0  -0.059  -2.1067  -0.3778  -3.0821
 STI  C25   C  CR16  0  -0.256  -2.1766   0.3961  -4.2412
 STI  C26   C  CR16  0  -0.266  -1.4633   0.0350  -5.3689
 STI  C27   C  CR6   0   0.096  -0.6861  -1.1228  -5.3818
 STI  C28   C  CR16  0  -0.296  -0.6386  -1.9042  -4.2347
 STI  C29   C  CR16  0  -0.278  -1.3371  -1.5371  -3.0924
 STI  C46   C  CH2   0  -0.332   0.0784  -1.5038  -6.6216
 STI  N48   N  NT    0  -0.416   0.9300  -0.4251  -7.0768
 STI  C53   C  CH2   0  -0.286   1.4532  -0.6691  -8.4074
 STI  C52   C  CH2   0  -0.282   2.2721   0.5183  -8.8780
 STI  N51   N  NT    0  -0.411   3.3592   0.7880  -7.9593
 STI  C54   C  CH3   0  -0.518   4.1840   1.8833  -8.4128
 STI  C50   C  CH2   0  -0.281   2.8387   1.0246  -6.6280
 STI  C49   C  CH2   0  -0.281   2.0171  -0.1586  -6.1547
 STI  O29   O  O     0  -0.463  -3.9130   0.7175  -2.0132
 STI  C20   C  CH3   0  -0.767  -4.0391   0.8215   4.6438
 STI  H11   H  HCR6  0   0.277   1.4534   0.3577  10.0436
 STI  H61   H  HCR6  0   0.274   0.5086   0.5449   7.7413
 STI  H41   H  HCR6  0   0.265   4.2145  -1.0414   6.2816
 STI  H21   H  HCR6  0   0.273   3.7561  -0.5198  10.3185
 STI  H121  H  HCR6  0   0.277   3.7007  -0.1061   4.4046
 STI  H111  H  HCR6  0   0.278   2.5979   0.0138   2.1855
 STI  H131  H  HNH1  0   0.417  -1.8009   0.1159   4.9279
 STI  H181  H  HCR6  0   0.252  -5.5434   0.8089   2.4168
 STI  H171  H  HCR6  0   0.269  -4.9161   0.3599   0.1050
 STI  H151  H  HCR6  0   0.295  -0.8792  -0.3218   1.3888
 STI  H211  H  HNH1  0   0.421  -1.4377  -0.7019  -0.7147
 STI  H251  H  HCR6  0   0.259  -2.7808   1.2936  -4.2533
 STI  H261  H  HCR6  0   0.251  -1.5016   0.6602  -6.2519
 STI  H281  H  HCR6  0   0.258  -0.0437  -2.8093  -4.2255
 STI  H291  H  HCR6  0   0.263  -1.2853  -2.1793  -2.2220
 STI  H461  H  HCH2  0   0.255  -0.6352  -1.7280  -7.4203
 STI  H462  H  HCH2  0   0.216   0.6421  -2.4337  -6.4372
 STI  H531  H  HCH2  0   0.237   0.6204  -0.8228  -9.0976
 STI  H532  H  HCH2  0   0.191   2.0787  -1.5776  -8.4402
 STI  H521  H  HCH2  0   0.188   1.6053   1.3920  -8.9877
 STI  H522  H  HCH2  0   0.235   2.6829   0.3004  -9.8668
 STI  H541  H  HCH3  0   0.232   5.0185   2.0335  -7.7260
 STI  H542  H  HCH3  0   0.232   4.5982   1.6593  -9.3972
 STI  H543  H  HCH3  0   0.190   3.6366   2.8364  -8.4889
 STI  H501  H  HCH2  0   0.234   3.6720   1.1771  -5.9381
 STI  H502  H  HCH2  0   0.188   2.2144   1.9349  -6.5918
 STI  H491  H  HCH2  0   0.241   1.6110   0.0660  -5.1665
 STI  H492  H  HCH2  0   0.192   2.6759  -1.0377  -6.0448
 STI  H201  H  HCH3  0   0.249  -3.8901  -0.0199   5.3258
 STI  H202  H  HCH3  0   0.252  -3.4944   1.6735   5.0573
 STI  H203  H  HCH3  0   0.266  -5.0987   1.0683   4.6712

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
 STI  C1   C6    aromatic  1.383  0.020  1.383
 STI  C1   C2    aromatic  1.388  0.020  1.388
 STI  C1   H11   single    0.930  0.020  1.080
 STI  C6   C5    aromatic  1.393  0.020  1.393
 STI  C6   H61   single    0.930  0.020  1.080
 STI  C5   C4    aromatic  1.394  0.020  1.394
 STI  C5   C7    single    1.475  0.020  1.475
 STI  C4   N3    aromatic  1.325  0.020  1.325
 STI  C4   H41   single    0.930  0.020  1.080
 STI  N3   C2    aromatic  1.328  0.020  1.328
 STI  C2   H21   single    0.930  0.020  1.080
 STI  C7   C12   aromatic  1.396  0.020  1.396
 STI  C7   N8    aromatic  1.323  0.020  1.323
 STI  C12  C11   aromatic  1.380  0.020  1.380
 STI  C12  H121  single    0.930  0.020  1.080
 STI  C11  N10   aromatic  1.326  0.020  1.326
 STI  C11  H111  single    0.930  0.020  1.080
 STI  N10  C9    aromatic  1.328  0.020  1.328
 STI  C9   N8    aromatic  1.335  0.020  1.335
 STI  C9   N13   single    1.362  0.020  1.362
 STI  N13  C14   single    1.391  0.020  1.391
 STI  N13  H131  single    0.860  0.020  1.020
 STI  C14  C19   aromatic  1.409  0.020  1.409
 STI  C14  C15   aromatic  1.391  0.020  1.391
 STI  C19  C18   aromatic  1.385  0.020  1.385
 STI  C19  C20   single    1.501  0.020  1.501
 STI  C18  C17   aromatic  1.388  0.020  1.388
 STI  C18  H181  single    0.930  0.020  1.080
 STI  C17  C16   aromatic  1.390  0.020  1.390
 STI  C17  H171  single    0.930  0.020  1.080
 STI  C16  C15   aromatic  1.395  0.020  1.395
 STI  C16  N21   single    1.401  0.020  1.401
 STI  C15  H151  single    0.930  0.020  1.080
 STI  N21  C22   single    1.357  0.020  1.357
 STI  N21  H211  single    0.860  0.020  1.020
 STI  C22  C23   single    1.493  0.020  1.493
 STI  C22  O29   double    1.219  0.020  1.219
 STI  C23  C25   aromatic  1.395  0.020  1.395
 STI  C23  C29   aromatic  1.391  0.020  1.391
 STI  C25  C26   aromatic  1.382  0.020  1.382
 STI  C25  H251  single    0.930  0.020  1.080
 STI  C26  C27   aromatic  1.395  0.020  1.395
 STI  C26  H261  single    0.930  0.020  1.080
 STI  C27  C28   aromatic  1.389  0.020  1.389
 STI  C27  C46   single    1.506  0.020  1.506
 STI  C28  C29   aromatic  1.388  0.020  1.388
 STI  C28  H281  single    0.930  0.020  1.080
 STI  C29  H291  single    0.930  0.020  1.080
 STI  C46  N48   single    1.448  0.020  1.448
 STI  C46  H461  single    0.970  0.020  1.090
 STI  C46  H462  single    0.970  0.020  1.090
 STI  N48  C53   single    1.450  0.020  1.450
 STI  N48  C49   single    1.450  0.020  1.450
 STI  C53  C52   single    1.517  0.020  1.517
 STI  C53  H531  single    0.970  0.020  1.090
 STI  C53  H532  single    0.970  0.020  1.090
 STI  C52  N51   single    1.449  0.020  1.449
 STI  C52  H521  single    0.970  0.020  1.090
 STI  C52  H522  single    0.970  0.020  1.090
 STI  N51  C54   single    1.444  0.020  1.444
 STI  N51  C50   single    1.449  0.020  1.449
 STI  C54  H541  single    0.970  0.020  1.090
 STI  C54  H542  single    0.970  0.020  1.090
 STI  C54  H543  single    0.970  0.020  1.090
 STI  C50  C49   single    1.516  0.020  1.516
 STI  C50  H501  single    0.970  0.020  1.090
 STI  C50  H502  single    0.970  0.020  1.090
 STI  C49  H491  single    0.970  0.020  1.090
 STI  C49  H492  single    0.970  0.020  1.090
 STI  C20  H201  single    0.970  0.020  1.090
 STI  C20  H202  single    0.970  0.020  1.090
 STI  C20  H203  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
 STI  H11   C1   C2    120.28  3.000
 STI  H11   C1   C6    121.16  3.000
 STI  C2    C1   C6    118.56  3.000
 STI  H61   C6   C5    120.15  3.000
 STI  H61   C6   C1    120.76  3.000
 STI  C5    C6   C1    119.08  3.000
 STI  C7    C5   C4    121.56  3.000
 STI  C7    C5   C6    120.99  3.000
 STI  C4    C5   C6    117.45  3.000
 STI  H41   C4   N3    115.75  3.000
 STI  H41   C4   C5    120.45  3.000
 STI  N3    C4   C5    123.78  3.000
 STI  C2    N3   C4    117.99  3.000
 STI  H21   C2   N3    116.57  3.000
 STI  H21   C2   C1    120.30  3.000
 STI  N3    C2   C1    123.13  3.000
 STI  N8    C7   C12   121.00  3.000
 STI  N8    C7   C5    116.62  3.000
 STI  C12   C7   C5    122.38  3.000
 STI  H121  C12  C11   120.86  3.000
 STI  H121  C12  C7    122.97  3.000
 STI  C11   C12  C7    116.17  3.000
 STI  H111  C11  N10   116.33  3.000
 STI  H111  C11  C12   120.32  3.000
 STI  N10   C11  C12   123.35  3.000
 STI  C9    N10  C11   115.98  3.000
 STI  N13   C9   N8    113.92  3.000
 STI  N13   C9   N10   120.49  3.000
 STI  N8    C9   N10   125.58  3.000
 STI  C9    N8   C7    117.90  3.000
 STI  H131  N13  C14   115.97  3.000
 STI  H131  N13  C9    112.26  3.000
 STI  C14   N13  C9    131.76  3.000
 STI  C15   C14  C19   119.73  3.000
 STI  C15   C14  N13   123.44  3.000
 STI  C19   C14  N13   116.83  3.000
 STI  C20   C19  C18   120.64  3.000
 STI  C20   C19  C14   121.53  3.000
 STI  C18   C19  C14   117.83  3.000
 STI  H181  C18  C17   118.42  3.000
 STI  H181  C18  C19   118.41  3.000
 STI  C17   C18  C19   123.17  3.000
 STI  H171  C17  C16   121.94  3.000
 STI  H171  C17  C18   119.66  3.000
 STI  C16   C17  C18   118.40  3.000
 STI  N21   C16  C15   115.96  3.000
 STI  N21   C16  C17   124.12  3.000
 STI  C15   C16  C17   119.90  3.000
 STI  H151  C15  C16   119.34  3.000
 STI  H151  C15  C14   119.67  3.000
 STI  C16   C15  C14   120.98  3.000
 STI  H211  N21  C22   116.55  3.000
 STI  H211  N21  C16   114.48  3.000
 STI  C22   N21  C16   128.23  3.000
 STI  O29   C22  C23   121.27  3.000
 STI  O29   C22  N21   123.91  3.000
 STI  C23   C22  N21   114.81  3.000
 STI  C29   C23  C25   118.92  3.000
 STI  C29   C23  C22   122.90  3.000
 STI  C25   C23  C22   118.16  3.000
 STI  H251  C25  C26   119.71  3.000
 STI  H251  C25  C23   119.83  3.000
 STI  C26   C25  C23   120.46  3.000
 STI  H261  C26  C27   119.45  3.000
 STI  H261  C26  C25   119.76  3.000
 STI  C27   C26  C25   120.80  3.000
 STI  C46   C27  C28   121.36  3.000
 STI  C46   C27  C26   120.05  3.000
 STI  C28   C27  C26   118.59  3.000
 STI  H281  C28  C29   119.36  3.000
 STI  H281  C28  C27   119.73  3.000
 STI  C29   C28  C27   120.91  3.000
 STI  H291  C29  C28   118.71  3.000
 STI  H291  C29  C23   120.97  3.000
 STI  C28   C29  C23   120.31  3.000
 STI  H462  C46  H461  106.42  3.000
 STI  H462  C46  N48   112.34  3.000
 STI  H461  C46  N48   107.86  3.000
 STI  H462  C46  C27   109.59  3.000
 STI  H461  C46  C27   108.77  3.000
 STI  N48   C46  C27   111.66  3.000
 STI  C49   N48  C53   110.11  3.000
 STI  C49   N48  C46   112.20  3.000
 STI  C53   N48  C46   112.05  3.000
 STI  H532  C53  H531  107.31  3.000
 STI  H532  C53  C52   109.21  3.000
 STI  H531  C53  C52   109.00  3.000
 STI  H532  C53  N48   111.73  3.000
 STI  H531  C53  N48   109.16  3.000
 STI  C52   C53  N48   110.34  3.000
 STI  H522  C52  H521  107.15  3.000
 STI  H522  C52  N51   109.20  3.000
 STI  H521  C52  N51   111.64  3.000
 STI  H522  C52  C53   109.11  3.000
 STI  H521  C52  C53   108.90  3.000
 STI  N51   C52  C53   110.73  3.000
 STI  C50   N51  C54   111.70  3.000
 STI  C50   N51  C52   110.09  3.000
 STI  C54   N51  C52   111.76  3.000
 STI  H543  C54  H542  107.69  3.000
 STI  H543  C54  H541  107.72  3.000
 STI  H542  C54  H541  107.81  3.000
 STI  H543  C54  N51   113.21  3.000
 STI  H542  C54  N51   110.14  3.000
 STI  H541  C54  N51   110.09  3.000
 STI  H502  C50  H501  107.18  3.000
 STI  H502  C50  C49   109.06  3.000
 STI  H501  C50  C49   108.98  3.000
 STI  H502  C50  N51   111.58  3.000
 STI  H501  C50  N51   109.21  3.000
 STI  C49   C50  N51   110.74  3.000
 STI  H492  C49  H491  107.20  3.000
 STI  H492  C49  C50   109.21  3.000
 STI  H491  C49  C50   108.88  3.000
 STI  H492  C49  N48   111.36  3.000
 STI  H491  C49  N48   109.55  3.000
 STI  C50   C49  N48   110.55  3.000
 STI  H203  C20  H202  107.40  3.000
 STI  H203  C20  H201  106.95  3.000
 STI  H202  C20  H201  107.23  3.000
 STI  H203  C20  C19   110.57  3.000
 STI  H202  C20  C19   111.79  3.000
 STI  H201  C20  C19   112.62  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
 STI  CONST_01  C4    C5   C6   C1      0.00   0.0  0
 STI  CONST_02  C7    C5   C6   C1    180.00   0.0  0
 STI  CONST_03  C4    N3   C2   C1      0.00   0.0  0
 STI  CONST_04  N3    C2   C1   C6      0.00   0.0  0
 STI  CONST_05  N3    C4   C5   C6      0.00   0.0  0
 STI  CONST_08  C2    C1   C6   C5      0.00   0.0  0
 STI  CONST_09  C2    N3   C4   C5      0.00   0.0  0
 STI  CONST_10  C11   C12  C7   C5    180.00   0.0  0
 STI  CONST_11  C9    N8   C7   C5    180.00   0.0  0
 STI  CONST_14  C7    C5   C4   N3    180.00   0.0  0
 STI  CONST_15  N10   C11  C12  C7      0.00   0.0  0
 STI  CONST_16  N10   C9   N8   C7      0.00   0.0  0
 STI  CONST_17  C9    N8   C7   C12     0.00   0.0  0
 STI  CONST_18  C9    N10  C11  C12     0.00   0.0  0
 STI  CONST_19  N8    C7   C12  C11     0.00   0.0  0
 STI  CONST_20  N8    C9   N10  C11     0.00   0.0  0
 STI  CONST_21  C17   C18  C19  C14     0.00   0.0  0
 STI  CONST_22  C17   C16  C15  C14     0.00   0.0  0
 STI  CONST_23  C16   C15  C14  C19     0.00   0.0  0
 STI  CONST_24  C16   C17  C18  C19     0.00   0.0  0
 STI  CONST_25  C15   C14  C19  C18     0.00   0.0  0
 STI  CONST_26  C15   C16  C17  C18     0.00   0.0  0
 STI  CONST_27  C27   C26  C25  C23     0.00   0.0  0
 STI  CONST_28  C27   C28  C29  C23     0.00   0.0  0
 STI  CONST_29  C28   C29  C23  C25     0.00   0.0  0
 STI  CONST_30  C28   C27  C26  C25     0.00   0.0  0
 STI  CONST_31  C29   C23  C25  C26     0.00   0.0  0
 STI  CONST_32  C29   C28  C27  C26     0.00   0.0  0
 STI  CONST_33  N13   C9   N8   C7    180.00   0.0  0
 STI  CONST_34  N13   C9   N10  C11   180.00   0.0  0
 STI  CONST_35  C18   C19  C14  N13   180.00   0.0  0
 STI  CONST_36  C16   C15  C14  N13   180.00   0.0  0
 STI  CONST_37  N21   C16  C15  C14   180.00   0.0  0
 STI  CONST_38  N21   C16  C17  C18   180.00   0.0  0
 STI  CONST_39  C20   C19  C18  C17   180.00   0.0  0
 STI  CONST_40  C20   C19  C14  C15   180.00   0.0  0
 STI  CONST_41  C26   C25  C23  C22   180.00   0.0  0
 STI  CONST_42  C28   C29  C23  C22   180.00   0.0  0
 STI  CONST_43  C46   C27  C26  C25   180.00   0.0  0
 STI  CONST_44  C46   C27  C28  C29   180.00   0.0  0
 STI  CONST_45  H21   C2   C1   C6    180.00   0.0  0
 STI  CONST_46  H41   C4   C5   C6    180.00   0.0  0
 STI  CONST_47  H11   C1   C6   C5    180.00   0.0  0
 STI  CONST_48  H121  C12  C7   C5      0.00   0.0  0
 STI  CONST_49  H61   C6   C5   C4    180.00   0.0  0
 STI  CONST_50  H111  C11  C12  C7    180.00   0.0  0
 STI  CONST_51  H181  C18  C19  C14   180.00   0.0  0
 STI  CONST_52  H151  C15  C14  C19   180.00   0.0  0
 STI  CONST_53  H171  C17  C18  C19   180.00   0.0  0
 STI  CONST_54  H261  C26  C25  C23   180.00   0.0  0
 STI  CONST_55  H281  C28  C29  C23   180.00   0.0  0
 STI  CONST_56  H291  C29  C23  C25   180.00   0.0  0
 STI  CONST_57  H251  C25  C26  C27   180.00   0.0  0
 STI  CONST_58  C23   C22  N21  C16   180.00   0.0  0
 STI  CONST_61  H211  N21  C16  C17   180.00   0.0  0
 STI  CONST_62  O29   C22  N21  C16     0.00   0.0  0
 STI  Var_01    N51   C52  C53  N48    57.94  30.0  1
 STI  Var_02    N51   C50  C49  N48   -57.59  30.0  1
 STI  Var_03    C50   C49  N48  C53    57.58  30.0  1
 STI  Var_04    C50   N51  C52  C53   -57.44  30.0  1
 STI  Var_05    C49   N48  C53  C52   -57.68  30.0  1
 STI  Var_06    C49   C50  N51  C52    57.22  30.0  1
 STI  Var_07    C14   N13  C9   N10     1.39  30.0  2
 STI  Var_08    C19   C14  N13  C9   -167.57  30.0  2
 STI  Var_09    N48   C46  C27  C26    54.01  30.0  2
 STI  Var_10    C53   N48  C46  C27  -168.00  30.0  3
 STI  Var_11    C25   C23  C22  N21  -151.25  30.0  2
 STI  Var_12    H201  C20  C19  C14   -61.07  30.0  2
 STI  Var_13    H541  C54  N51  C52  -177.44  30.0  3

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
 STI  plan-1  C1    0.020
 STI  plan-1  C6    0.020
 STI  plan-1  C5    0.020
 STI  plan-1  C4    0.020
 STI  plan-1  N3    0.020
 STI  plan-1  C2    0.020
 STI  plan-1  C7    0.020
 STI  plan-1  H11   0.020
 STI  plan-1  H61   0.020
 STI  plan-1  H41   0.020
 STI  plan-1  H21   0.020
 STI  plan-2  C5    0.020
 STI  plan-2  C7    0.020
 STI  plan-2  C12   0.020
 STI  plan-2  C11   0.020
 STI  plan-2  N10   0.020
 STI  plan-2  C9    0.020
 STI  plan-2  N8    0.020
 STI  plan-2  N13   0.020
 STI  plan-2  H121  0.020
 STI  plan-2  H111  0.020
 STI  plan-3  N13   0.020
 STI  plan-3  C14   0.020
 STI  plan-3  C19   0.020
 STI  plan-3  C18   0.020
 STI  plan-3  C17   0.020
 STI  plan-3  C16   0.020
 STI  plan-3  C15   0.020
 STI  plan-3  N21   0.020
 STI  plan-3  C20   0.020
 STI  plan-3  H181  0.020
 STI  plan-3  H171  0.020
 STI  plan-3  H151  0.020
 STI  plan-4  C22   0.020
 STI  plan-4  C23   0.020
 STI  plan-4  C25   0.020
 STI  plan-4  C26   0.020
 STI  plan-4  C27   0.020
 STI  plan-4  C28   0.020
 STI  plan-4  C29   0.020
 STI  plan-4  C46   0.020
 STI  plan-4  H251  0.020
 STI  plan-4  H261  0.020
 STI  plan-4  H281  0.020
 STI  plan-4  H291  0.020
 STI  plan-5  C16   0.020
 STI  plan-5  N21   0.020
 STI  plan-5  C22   0.020
 STI  plan-5  C23   0.020
 STI  plan-5  O29   0.020
 STI  plan-5  H211  0.020

