# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 11:28:27 2022
#   Inital geometry file: a 165 line input string
#   Ligand name: 1-(4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl}piperazin-1-yl)ethan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N1CCN(CC1)C(=O)N2CC[C@](C2)(c3ccc(cc3)C(O)(C(F)(F)F)C(F)(F)F)[S](=O)(=O)c4ccc(F)cc4
#
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
 L8A  L8A  1-(4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]pyrrolidine-1-carbonyl}piperazin-1-yl)ethan-1-one  ligand  68  42  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_L8A
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
 L8A  C1   C  CR16  0  -0.258    3.0518   0.0532  -1.3026
 L8A  C2   C  CR6   0   0.020    3.5810   0.8668  -0.3061
 L8A  C3   C  CR16  0  -0.272    2.7174   1.3840   0.6567
 L8A  C4   C  CR16  0  -0.258    1.3640   1.0953   0.6170
 L8A  C5   C  CR6   0   0.141    0.8333   0.2793  -0.3775
 L8A  C6   C  CR16  0  -0.268    1.6975  -0.2330  -1.3376
 L8A  C7   C  CT    0  -0.200    5.0893   1.0996  -0.2888
 L8A  C8   C  CT    0  -0.368   -0.6214  -0.0922  -0.3672
 L8A  C9   C  CT    0   1.032    5.4580   2.5535   0.1176
 L8A  C10  C  CT    0   1.035    5.7248   0.0626   0.6654
 L8A  S11  S  S     0   1.244   -0.8191  -1.4722   0.8477
 L8A  C12  C  CR6   0  -0.185    0.4121  -2.6590   0.3861
 L8A  C13  C  CR16  0  -0.191    1.6943  -2.5521   0.9137
 L8A  C14  C  CR16  0  -0.398    2.6620  -3.4685   0.5453
 L8A  C15  C  CR6   0   0.556    2.3179  -4.4744  -0.3402
 L8A  C16  C  CR16  0  -0.404    1.0451  -4.6033  -0.8641
 L8A  C17  C  CR16  0  -0.219    0.0793  -3.6827  -0.4919
 L8A  O18  O  OS    0  -0.650   -0.4697  -0.9568   2.1696
 L8A  O19  O  OS    0  -0.642   -2.1300  -2.0889   0.6496
 L8A  F20  F  F     0  -0.289    6.7422   2.8092  -0.1119
 L8A  F21  F  F     0  -0.296    4.7434   3.4102  -0.6153
 L8A  F22  F  F     0  -0.296    5.2288   2.8280   1.4036
 L8A  C23  C  CH2   0  -0.268   -1.5641   1.0411   0.0634
 L8A  N24  N  NT    0  -0.500   -2.8654   0.6416  -0.4245
 L8A  C25  C  CH2   0  -0.273   -2.7152  -0.1757  -1.6278
 L8A  C26  C  CH2   0  -0.488   -1.2184  -0.5031  -1.7128
 L8A  O27  O  OH1   0  -0.647    5.6930   0.8498  -1.5144
 L8A  F28  F  F     0  -0.289    5.2195   0.1462   1.8944
 L8A  F29  F  F     0  -0.290    5.4862  -1.1672   0.2149
 L8A  F30  F  F     0  -0.294    7.0464   0.2043   0.7600
 L8A  F31  F  F     0  -0.300    3.2509  -5.3592  -0.6989
 L8A  C32  C  C     0   0.728   -3.8930   0.4808   0.4696
 L8A  O33  O  O     0  -0.515   -3.7447   0.6582   1.6707
 L8A  N34  N  NT    0  -0.494   -5.0947   0.0892  -0.0721
 L8A  C35  C  CH2   0  -0.320   -6.1555  -0.2860   0.8481
 L8A  C36  C  CH2   0  -0.309   -7.0513   0.8947   1.1949
 L8A  N37  N  NT    0  -0.446   -7.5711   1.4906  -0.0235
 L8A  C38  C  CH2   0  -0.303   -6.5321   1.8742  -0.9579
 L8A  C39  C  CH2   0  -0.329   -5.6291   0.6889  -1.2866
 L8A  C40  C  C     0   0.519   -8.9008   1.6196  -0.2324
 L8A  C41  C  CH3   0  -0.808   -9.3431   2.2247  -1.5447
 L8A  O42  O  O     0  -0.508   -9.7252   1.2641   0.6014
 L8A  H1   H  HCR6  0   0.273    3.6847  -0.3888  -2.0594
 L8A  H2   H  HCR6  0   0.270    3.0669   2.0117   1.4623
 L8A  H3   H  HCR6  0   0.269    0.7292   1.5183   1.3832
 L8A  H4   H  HCR6  0   0.275    1.3292  -0.8820  -2.1209
 L8A  H5   H  HCR6  0   0.295    1.9467  -1.7624   1.6078
 L8A  H6   H  HCR6  0   0.292    3.6660  -3.4040   0.9415
 L8A  H7   H  HCR6  0   0.298    0.8082  -5.4113  -1.5431
 L8A  H8   H  HCR6  0   0.296   -0.9243  -3.7811  -0.8824
 L8A  H9   H  HCH2  0   0.290   -1.5815   1.2338   1.1323
 L8A  H10  H  HCH2  0   0.282   -1.2253   1.9540  -0.4363
 L8A  H11  H  HCH2  0   0.262   -3.3300  -1.0711  -1.5546
 L8A  H12  H  HCH2  0   0.253   -3.0174   0.3614  -2.5280
 L8A  H13  H  HCH2  0   0.287   -0.7492   0.1101  -2.4830
 L8A  H14  H  HCH2  0   0.284   -1.0368  -1.5411  -1.9914
 L8A  H15  H  HOH1  0   0.480    5.1997   1.2752  -2.2270
 L8A  H16  H  HCH2  0   0.252   -6.7561  -1.0611   0.3634
 L8A  H17  H  HCH2  0   0.265   -5.7334  -0.7172   1.7522
 L8A  H18  H  HCH2  0   0.267   -7.8767   0.5689   1.8219
 L8A  H19  H  HCH2  0   0.247   -6.4800   1.6448   1.7507
 L8A  H20  H  HCH2  0   0.281   -6.9558   2.2619  -1.8798
 L8A  H21  H  HCH2  0   0.249   -5.9285   2.6747  -0.5161
 L8A  H22  H  HCH2  0   0.275   -4.8350   1.0377  -1.9396
 L8A  H23  H  HCH2  0   0.253   -6.1961  -0.0676  -1.8350
 L8A  H24  H  HCH3  0   0.265   -9.0287   1.6192  -2.3960
 L8A  H25  H  HCH3  0   0.269  -10.4282   2.2863  -1.5555
 L8A  H26  H  HCH3  0   0.266   -8.9414   3.2281  -1.6902

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
 L8A  O18  S11  double    1.461  0.020  1.461
 L8A  O19  S11  double    1.462  0.020  1.462
 L8A  S11  C8   single    1.849  0.020  1.849
 L8A  S11  C12  single    1.771  0.020  1.771
 L8A  C26  C25  single    1.535  0.020  1.535
 L8A  C26  C8   single    1.528  0.020  1.528
 L8A  C25  N24  single    1.462  0.020  1.462
 L8A  C4   C3   aromatic  1.384  0.020  1.384
 L8A  C4   C5   aromatic  1.392  0.020  1.392
 L8A  C39  N34  single    1.456  0.020  1.456
 L8A  C39  C38  single    1.526  0.020  1.526
 L8A  C8   C5   single    1.501  0.020  1.501
 L8A  C8   C23  single    1.536  0.020  1.536
 L8A  C3   C2   aromatic  1.393  0.020  1.393
 L8A  N34  C35  single    1.453  0.020  1.453
 L8A  N34  C32  single    1.375  0.020  1.375
 L8A  C12  C13  aromatic  1.391  0.020  1.391
 L8A  C12  C17  aromatic  1.389  0.020  1.389
 L8A  C35  C36  single    1.522  0.020  1.522
 L8A  C13  C14  aromatic  1.383  0.020  1.383
 L8A  C5   C6   aromatic  1.390  0.020  1.390
 L8A  N24  C32  single    1.372  0.020  1.372
 L8A  N24  C23  single    1.446  0.020  1.446
 L8A  O27  C7   single    1.389  0.020  1.389
 L8A  C32  O33  double    1.223  0.020  1.223
 L8A  C17  C16  aromatic  1.385  0.020  1.385
 L8A  F20  C9   single    1.329  0.020  1.329
 L8A  C14  C15  aromatic  1.384  0.020  1.384
 L8A  C38  N37  single    1.449  0.020  1.449
 L8A  C41  C40  single    1.511  0.020  1.511
 L8A  C2   C7   single    1.526  0.020  1.526
 L8A  C2   C1   aromatic  1.391  0.020  1.391
 L8A  N37  C36  single    1.452  0.020  1.452
 L8A  N37  C40  single    1.352  0.020  1.352
 L8A  C40  O42  double    1.225  0.020  1.225
 L8A  C7   C9   single    1.554  0.020  1.554
 L8A  C7   C10  single    1.546  0.020  1.546
 L8A  C6   C1   aromatic  1.385  0.020  1.385
 L8A  C16  C15  aromatic  1.383  0.020  1.383
 L8A  C15  F31  single    1.335  0.020  1.335
 L8A  C9   F22  single    1.335  0.020  1.335
 L8A  C9   F21  single    1.335  0.020  1.335
 L8A  F28  C10  single    1.332  0.020  1.332
 L8A  C10  F29  single    1.331  0.020  1.331
 L8A  C10  F30  single    1.333  0.020  1.333
 L8A  C1   H1   single    0.930  0.020  1.080
 L8A  C3   H2   single    0.930  0.020  1.080
 L8A  C4   H3   single    0.930  0.020  1.080
 L8A  C6   H4   single    0.930  0.020  1.080
 L8A  C13  H5   single    0.930  0.020  1.080
 L8A  C14  H6   single    0.930  0.020  1.080
 L8A  C16  H7   single    0.930  0.020  1.080
 L8A  C17  H8   single    0.930  0.020  1.080
 L8A  C23  H9   single    0.970  0.020  1.090
 L8A  C23  H10  single    0.970  0.020  1.090
 L8A  C25  H11  single    0.970  0.020  1.090
 L8A  C25  H12  single    0.970  0.020  1.090
 L8A  C26  H13  single    0.970  0.020  1.090
 L8A  C26  H14  single    0.970  0.020  1.090
 L8A  O27  H15  single    0.850  0.020  0.980
 L8A  C35  H16  single    0.970  0.020  1.090
 L8A  C35  H17  single    0.970  0.020  1.090
 L8A  C36  H18  single    0.970  0.020  1.090
 L8A  C36  H19  single    0.970  0.020  1.090
 L8A  C38  H20  single    0.970  0.020  1.090
 L8A  C38  H21  single    0.970  0.020  1.090
 L8A  C39  H22  single    0.970  0.020  1.090
 L8A  C39  H23  single    0.970  0.020  1.090
 L8A  C41  H24  single    0.970  0.020  1.090
 L8A  C41  H25  single    0.970  0.020  1.090
 L8A  C41  H26  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
 L8A  H1   C1   C6   118.06  3.000
 L8A  H1   C1   C2   121.19  3.000
 L8A  C6   C1   C2   120.73  3.000
 L8A  C7   C2   C3   123.25  3.000
 L8A  C7   C2   C1   118.25  3.000
 L8A  C3   C2   C1   118.45  3.000
 L8A  H2   C3   C4   117.34  3.000
 L8A  H2   C3   C2   122.07  3.000
 L8A  C4   C3   C2   120.59  3.000
 L8A  H3   C4   C5   120.79  3.000
 L8A  H3   C4   C3   118.17  3.000
 L8A  C5   C4   C3   121.04  3.000
 L8A  C8   C5   C6   121.07  3.000
 L8A  C6   C5   C4   118.21  3.000
 L8A  C8   C5   C4   120.64  3.000
 L8A  H4   C6   C5   120.65  3.000
 L8A  H4   C6   C1   118.37  3.000
 L8A  C5   C6   C1   120.97  3.000
 L8A  O27  C7   C10  104.20  3.000
 L8A  C10  C7   C9   111.63  3.000
 L8A  O27  C7   C9   107.21  3.000
 L8A  C10  C7   C2   108.12  3.000
 L8A  C9   C7   C2   112.34  3.000
 L8A  O27  C7   C2   113.09  3.000
 L8A  C26  C8   C23  101.86  3.000
 L8A  C23  C8   S11  107.51  3.000
 L8A  C26  C8   S11  109.64  3.000
 L8A  C23  C8   C5   114.46  3.000
 L8A  C26  C8   C5   116.03  3.000
 L8A  S11  C8   C5   107.02  3.000
 L8A  F22  C9   F21  107.76  3.000
 L8A  F21  C9   F20  107.39  3.000
 L8A  F22  C9   F20  107.02  3.000
 L8A  F21  C9   C7   109.26  3.000
 L8A  F22  C9   C7   113.80  3.000
 L8A  F20  C9   C7   111.35  3.000
 L8A  F30  C10  F29  107.45  3.000
 L8A  F30  C10  F28  107.71  3.000
 L8A  F29  C10  F28  107.60  3.000
 L8A  F30  C10  C7   112.35  3.000
 L8A  F29  C10  C7   109.70  3.000
 L8A  F28  C10  C7   111.82  3.000
 L8A  O19  S11  O18  119.06  3.000
 L8A  O19  S11  C12  107.78  3.000
 L8A  O18  S11  C12  107.81  3.000
 L8A  C12  S11  C8   104.74  3.000
 L8A  O19  S11  C8   108.76  3.000
 L8A  O18  S11  C8   107.79  3.000
 L8A  C17  C12  C13  121.16  3.000
 L8A  C17  C12  S11  119.47  3.000
 L8A  C13  C12  S11  119.38  3.000
 L8A  H5   C13  C14  119.46  3.000
 L8A  H5   C13  C12  120.99  3.000
 L8A  C14  C13  C12  119.55  3.000
 L8A  H6   C14  C15  120.59  3.000
 L8A  H6   C14  C13  120.84  3.000
 L8A  C15  C14  C13  118.58  3.000
 L8A  F31  C15  C16  118.68  3.000
 L8A  F31  C15  C14  118.69  3.000
 L8A  C16  C15  C14  122.63  3.000
 L8A  H7   C16  C17  120.83  3.000
 L8A  H7   C16  C15  120.60  3.000
 L8A  C17  C16  C15  118.56  3.000
 L8A  H8   C17  C16  119.31  3.000
 L8A  H8   C17  C12  121.18  3.000
 L8A  C16  C17  C12  119.51  3.000
 L8A  H10  C23  H9   107.83  3.000
 L8A  H10  C23  N24  110.79  3.000
 L8A  H9   C23  N24  111.51  3.000
 L8A  H10  C23  C8   107.31  3.000
 L8A  H9   C23  C8   114.63  3.000
 L8A  N24  C23  C8   104.71  3.000
 L8A  C32  N24  C25  123.22  3.000
 L8A  C32  N24  C23  119.12  3.000
 L8A  C25  N24  C23  109.85  3.000
 L8A  H12  C25  H11  107.69  3.000
 L8A  H12  C25  C26  109.24  3.000
 L8A  H11  C25  C26  112.28  3.000
 L8A  H12  C25  N24  112.04  3.000
 L8A  H11  C25  N24  110.27  3.000
 L8A  C26  C25  N24  105.37  3.000
 L8A  H14  C26  H13  106.45  3.000
 L8A  H14  C26  C25  112.32  3.000
 L8A  H13  C26  C25  109.81  3.000
 L8A  H14  C26  C8   114.58  3.000
 L8A  H13  C26  C8   107.61  3.000
 L8A  C25  C26  C8   105.96  3.000
 L8A  H15  O27  C7   110.49  3.000
 L8A  N34  C32  O33  122.28  3.000
 L8A  O33  C32  N24  122.16  3.000
 L8A  N34  C32  N24  115.55  3.000
 L8A  C39  N34  C35  111.50  3.000
 L8A  C35  N34  C32  117.51  3.000
 L8A  C39  N34  C32  122.14  3.000
 L8A  H17  C35  H16  107.50  3.000
 L8A  H17  C35  C36  110.28  3.000
 L8A  H16  C35  C36  109.11  3.000
 L8A  H17  C35  N34  110.22  3.000
 L8A  H16  C35  N34  107.65  3.000
 L8A  C36  C35  N34  111.93  3.000
 L8A  H19  C36  H18  107.99  3.000
 L8A  H19  C36  N37  109.36  3.000
 L8A  H18  C36  N37  109.59  3.000
 L8A  H19  C36  C35  109.89  3.000
 L8A  H18  C36  C35  110.24  3.000
 L8A  N37  C36  C35  109.74  3.000
 L8A  C40  N37  C38  125.46  3.000
 L8A  C40  N37  C36  121.38  3.000
 L8A  C38  N37  C36  113.14  3.000
 L8A  H21  C38  H20  107.24  3.000
 L8A  H21  C38  C39  109.17  3.000
 L8A  H20  C38  C39  108.98  3.000
 L8A  H21  C38  N37  109.17  3.000
 L8A  H20  C38  N37  111.23  3.000
 L8A  C39  C38  N37  110.95  3.000
 L8A  H23  C39  H22  107.46  3.000
 L8A  H23  C39  C38  109.80  3.000
 L8A  H22  C39  C38  108.23  3.000
 L8A  H23  C39  N34  108.90  3.000
 L8A  H22  C39  N34  111.45  3.000
 L8A  C38  C39  N34  110.94  3.000
 L8A  O42  C40  C41  120.67  3.000
 L8A  O42  C40  N37  121.93  3.000
 L8A  C41  C40  N37  117.40  3.000
 L8A  H26  C41  H25  108.32  3.000
 L8A  H26  C41  H24  107.48  3.000
 L8A  H25  C41  H24  108.15  3.000
 L8A  H26  C41  C40  112.11  3.000
 L8A  H25  C41  C40  108.88  3.000
 L8A  H24  C41  C40  111.78  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
 L8A  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 L8A  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 L8A  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 L8A  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 L8A  CONST_05  C6   C5   C4   C3      0.00   0.0  0
 L8A  CONST_06  C6   C1   C2   C3      0.00   0.0  0
 L8A  CONST_07  C15  C14  C13  C12     0.00   0.0  0
 L8A  CONST_08  C15  C16  C17  C12     0.00   0.0  0
 L8A  CONST_09  C16  C17  C12  C13     0.00   0.0  0
 L8A  CONST_10  C16  C15  C14  C13     0.00   0.0  0
 L8A  CONST_11  C17  C12  C13  C14     0.00   0.0  0
 L8A  CONST_12  C17  C16  C15  C14     0.00   0.0  0
 L8A  CONST_13  C8   C5   C6   C1    180.00   0.0  0
 L8A  CONST_14  C8   C5   C4   C3    180.00   0.0  0
 L8A  CONST_15  C7   C2   C3   C4    180.00   0.0  0
 L8A  CONST_16  C7   C2   C1   C6    180.00   0.0  0
 L8A  CONST_17  C14  C13  C12  S11   180.00   0.0  0
 L8A  CONST_18  C16  C17  C12  S11   180.00   0.0  0
 L8A  CONST_19  F31  C15  C14  C13   180.00   0.0  0
 L8A  CONST_20  F31  C15  C16  C17   180.00   0.0  0
 L8A  CONST_21  N34  C32  N24  C23   180.00   0.0  0
 L8A  CONST_23  C35  N34  C32  N24   180.00   0.0  0
 L8A  CONST_25  H2   C3   C2   C1    180.00   0.0  0
 L8A  CONST_26  H3   C4   C3   C2    180.00   0.0  0
 L8A  CONST_27  H4   C6   C1   C2    180.00   0.0  0
 L8A  CONST_28  H1   C1   C2   C3    180.00   0.0  0
 L8A  CONST_29  H6   C14  C13  C12   180.00   0.0  0
 L8A  CONST_30  H7   C16  C17  C12   180.00   0.0  0
 L8A  CONST_31  H8   C17  C12  C13   180.00   0.0  0
 L8A  CONST_32  H5   C13  C14  C15   180.00   0.0  0
 L8A  CONST_33  O33  C32  N24  C23     0.00   0.0  0
 L8A  CONST_36  C35  N34  C32  O33     0.00   0.0  0
 L8A  CONST_37  C41  C40  N37  C36   180.00   0.0  0
 L8A  CONST_38  O42  C40  N37  C36     0.00   0.0  0
 L8A  CONST_39  C41  C40  N37  C38     0.00   0.0  0
 L8A  CONST_40  O42  C40  N37  C38   180.00   0.0  0
 L8A  Var_01    N24  C25  C26  C8     11.83  30.0  1
 L8A  Var_02    C25  N24  C23  C8    -29.41  30.0  1
 L8A  Var_03    C26  C25  N24  C23    11.04  30.0  1
 L8A  Var_04    N37  C38  C39  N34   -54.09  30.0  1
 L8A  Var_05    N37  C36  C35  N34    54.91  30.0  1
 L8A  Var_06    C38  C39  N34  C35    54.98  30.0  1
 L8A  Var_07    C38  N37  C36  C35   -55.01  30.0  1
 L8A  Var_08    C39  N34  C35  C36   -56.03  30.0  1
 L8A  Var_09    C39  C38  N37  C36    55.18  30.0  1
 L8A  Var_10    C13  C12  S11  C8     87.86  30.0  2
 L8A  Var_11    O27  C7   C2   C1     20.80  30.0  2
 L8A  Var_12    F20  C9   C7   C2   -168.33  30.0  3
 L8A  Var_13    F28  C10  C7   C2    -57.77  30.0  3
 L8A  Var_14    H24  C41  C40  N37    62.04  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
 L8A  chir_01  C8  C26  C5  C23  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
 L8A  plan-1  C1   0.020
 L8A  plan-1  C2   0.020
 L8A  plan-1  C3   0.020
 L8A  plan-1  C4   0.020
 L8A  plan-1  C5   0.020
 L8A  plan-1  C6   0.020
 L8A  plan-1  C7   0.020
 L8A  plan-1  C8   0.020
 L8A  plan-1  H1   0.020
 L8A  plan-1  H2   0.020
 L8A  plan-1  H3   0.020
 L8A  plan-1  H4   0.020
 L8A  plan-2  S11  0.020
 L8A  plan-2  C12  0.020
 L8A  plan-2  C13  0.020
 L8A  plan-2  C14  0.020
 L8A  plan-2  C15  0.020
 L8A  plan-2  C16  0.020
 L8A  plan-2  C17  0.020
 L8A  plan-2  F31  0.020
 L8A  plan-2  H5   0.020
 L8A  plan-2  H6   0.020
 L8A  plan-2  H7   0.020
 L8A  plan-2  H8   0.020
 L8A  plan-3  C23  0.020
 L8A  plan-3  N24  0.020
 L8A  plan-3  C25  0.020
 L8A  plan-3  C32  0.020
 L8A  plan-3  O33  0.020
 L8A  plan-3  N34  0.020
 L8A  plan-3  C35  0.020
 L8A  plan-3  C39  0.020
 L8A  plan-4  C36  0.020
 L8A  plan-4  N37  0.020
 L8A  plan-4  C38  0.020
 L8A  plan-4  C40  0.020
 L8A  plan-4  C41  0.020
 L8A  plan-4  O42  0.020

