# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 21:42:50 2020
#   Inital geometry file: a 169 line input string
#   Ligand name: 4-[5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)N1CCN(CC1)c2ccc(cc2)/C(c3ccc(O)cc3)=C(/CCCO)c4ccccc4
#
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
 90C  90C  4-[5-oxidanyl-2-phenyl-1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]pent-1-enyl]phenol  ligand  70  34  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_90C
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
 90C  C10  C  CR6   0   0.344   2.2015  -0.1901   0.1188
 90C  C13  C  CR6   0   0.007  -0.6299  -0.0318   0.2953
 90C  C15  C  CR16  0  -0.340   1.4659   0.6584  -0.7169
 90C  C17  C  CR6   0   0.008  -2.7660  -1.3107   0.4470
 90C  C20  C  CR6   0   0.343  -3.9499  -3.8539   0.5923
 90C  C22  C  CR16  0  -0.330  -4.1428  -2.9298   1.6162
 90C  C24  C  C     0   0.072  -2.8186   1.1641   0.3625
 90C  C26  C  CH2   0  -0.455  -4.7382   0.8448  -1.2592
 90C  C01  C  CH3   0  -0.681   8.4383  -1.9929  -0.4576
 90C  C03  C  CH3   0  -0.687   8.5603   0.3797  -1.1618
 90C  C05  C  CH2   0  -0.285   5.7816   0.6958  -0.3935
 90C  C06  C  CH2   0  -0.312   4.3069   0.6773  -0.7520
 90C  C08  C  CH2   0  -0.307   4.1924  -1.5840   0.0004
 90C  C09  C  CH2   0  -0.289   5.6687  -1.5392   0.3395
 90C  C11  C  CR16  0  -0.313   1.4813  -0.9728   1.0338
 90C  C12  C  CR16  0  -0.283   0.1041  -0.9022   1.1055
 90C  C14  C  CR16  0  -0.273   0.0850   0.7339  -0.6210
 90C  C16  C  C     0   0.058  -2.1060   0.0182   0.3808
 90C  C18  C  CR16  0  -0.270  -2.5656  -2.2563  -0.5567
 90C  C19  C  CR16  0  -0.374  -3.1536  -3.5096  -0.4979
 90C  C23  C  CR16  0  -0.280  -3.5541  -1.6785   1.5364
 90C  C25  C  CH2   0  -0.539  -4.3216   1.1703   0.1771
 90C  C27  C  CH2   0  -0.140  -6.2454   0.8753  -1.4172
 90C  C29  C  CR6   0   0.020  -2.1757   2.4927   0.4895
 90C  C30  C  CR16  0  -0.279  -1.2576   2.7435   1.5117
 90C  C31  C  CR16  0  -0.238  -0.6785   3.9937   1.6616
 90C  C32  C  CR16  0  -0.274  -1.0054   5.0257   0.7904
 90C  C33  C  CR16  0  -0.239  -1.9288   4.7962  -0.2206
 90C  C34  C  CR16  0  -0.312  -2.5146   3.5457  -0.3626
 90C  N04  N  NT    0  -0.422   6.3869  -0.6182  -0.5249
 90C  N07  N  NT    0  -0.510   3.5921  -0.2621   0.0824
 90C  O21  O  OH1   0  -0.633  -4.5449  -5.0582   0.7094
 90C  O28  O  OH1   0  -0.675  -6.5753   0.5555  -2.7519
 90C  H1   H  HCR6  0   0.262   1.9594   1.2559  -1.4713
 90C  H2   H  HCR6  0   0.261  -4.7453  -3.1968   2.4756
 90C  H4   H  HCH2  0   0.230  -4.2837   1.5590  -1.9518
 90C  H5   H  HCH2  0   0.237  -4.3597  -0.1441  -1.5301
 90C  H6   H  HCH3  0   0.220   8.2195  -2.3643  -1.4610
 90C  H7   H  HCH3  0   0.233   9.5212  -1.9388  -0.3475
 90C  H8   H  HCH3  0   0.235   8.0854  -2.7309   0.2612
 90C  H9   H  HCH1  0   0.187   8.0097  -0.3034   0.7913
 90C  H10  H  HCH3  0   0.222   8.3332   0.1812  -2.2114
 90C  H11  H  HCH3  0   0.236   8.3193   1.4207  -0.9526
 90C  H12  H  HCH3  0   0.235   9.6365   0.2735  -1.0250
 90C  H13  H  HCH2  0   0.247   6.2637   1.4025  -1.0671
 90C  H14  H  HCH2  0   0.191   5.8967   1.0935   0.6300
 90C  H15  H  HCH2  0   0.250   3.9131   1.6826  -0.5944
 90C  H16  H  HCH2  0   0.210   4.1962   0.4417  -1.8221
 90C  H17  H  HCH2  0   0.213   4.0649  -1.9986  -1.0109
 90C  H18  H  HCH2  0   0.254   3.7048  -2.2679   0.6926
 90C  H19  H  HCH2  0   0.192   5.7880  -1.2720   1.4042
 90C  H20  H  HCH2  0   0.246   6.0518  -2.5512   0.2153
 90C  H21  H  HCR6  0   0.256   2.0057  -1.6326   1.7130
 90C  H22  H  HCR6  0   0.243  -0.4114  -1.5266   1.8256
 90C  H23  H  HCR6  0   0.245  -0.4455   1.3911  -1.2983
 90C  H25  H  HCR6  0   0.249  -1.9410  -2.0089  -1.4067
 90C  H26  H  HCR6  0   0.269  -2.9896  -4.2194  -1.3010
 90C  H27  H  HCR6  0   0.254  -3.6997  -0.9760   2.3481
 90C  H28  H  HCH2  0   0.258  -4.7970   0.4557   0.8507
 90C  H29  H  HCH2  0   0.242  -4.7177   2.1493   0.4567
 90C  H30  H  HCH2  0   0.188  -6.6950   0.1629  -0.7114
 90C  H31  H  HCH2  0   0.190  -6.6200   1.8703  -1.1402
 90C  H32  H  HCR6  0   0.247  -1.0011   1.9493   2.2009
 90C  H33  H  HCR6  0   0.251   0.0258   4.1644   2.4660
 90C  H34  H  HCR6  0   0.252  -0.5523   6.0020   0.9046
 90C  H35  H  HCR6  0   0.253  -2.1983   5.5936  -0.9015
 90C  H36  H  HCR6  0   0.250  -3.2335   3.3906  -1.1578
 90C  H38  H  HOH1  0   0.474  -4.3134  -5.6218  -0.0369
 90C  H39  H  HOH1  0   0.452  -7.5311   0.6000  -2.8439
 90C  C02  C  CH1   0  -0.047   7.8283  -0.6076  -0.2558

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
 90C  O28  C27  single    1.412  0.020  1.412
 90C  C27  C26  single    1.516  0.020  1.516
 90C  C25  C26  single    1.531  0.020  1.531
 90C  C25  C24  single    1.514  0.020  1.514
 90C  O21  C20  single    1.348  0.020  1.348
 90C  C30  C31  aromatic  1.386  0.020  1.386
 90C  C30  C29  aromatic  1.397  0.020  1.397
 90C  C24  C29  single    1.481  0.020  1.481
 90C  C24  C16  double    1.349  0.020  1.349
 90C  C20  C19  aromatic  1.393  0.020  1.393
 90C  C20  C22  aromatic  1.393  0.020  1.393
 90C  C19  C18  aromatic  1.386  0.020  1.386
 90C  C31  C32  aromatic  1.390  0.020  1.390
 90C  C22  C23  aromatic  1.385  0.020  1.385
 90C  C29  C34  aromatic  1.396  0.020  1.396
 90C  C18  C17  aromatic  1.393  0.020  1.393
 90C  C23  C17  aromatic  1.394  0.020  1.394
 90C  C17  C16  single    1.485  0.020  1.485
 90C  C16  C13  single    1.479  0.020  1.479
 90C  C32  C33  aromatic  1.388  0.020  1.388
 90C  C34  C33  aromatic  1.388  0.020  1.388
 90C  C14  C13  aromatic  1.392  0.020  1.392
 90C  C14  C15  aromatic  1.386  0.020  1.386
 90C  C13  C12  aromatic  1.397  0.020  1.397
 90C  C15  C10  aromatic  1.400  0.020  1.400
 90C  C12  C11  aromatic  1.381  0.020  1.381
 90C  C10  C11  aromatic  1.403  0.020  1.403
 90C  C10  N07  single    1.393  0.020  1.393
 90C  N07  C06  single    1.446  0.020  1.446
 90C  N07  C08  single    1.454  0.020  1.454
 90C  C06  C05  single    1.518  0.020  1.518
 90C  C05  N04  single    1.453  0.020  1.453
 90C  C08  C09  single    1.515  0.020  1.515
 90C  N04  C09  single    1.453  0.020  1.453
 90C  N04  C02  single    1.466  0.020  1.466
 90C  C03  C02  single    1.527  0.020  1.527
 90C  C02  C01  single    1.527  0.020  1.527
 90C  C15  H1   single    0.930  0.020  1.080
 90C  C22  H2   single    0.930  0.020  1.080
 90C  C26  H4   single    0.970  0.020  1.090
 90C  C26  H5   single    0.970  0.020  1.090
 90C  C01  H6   single    0.970  0.020  1.090
 90C  C01  H7   single    0.970  0.020  1.090
 90C  C01  H8   single    0.970  0.020  1.090
 90C  C02  H9   single    0.970  0.020  1.090
 90C  C03  H10  single    0.970  0.020  1.090
 90C  C03  H11  single    0.970  0.020  1.090
 90C  C03  H12  single    0.970  0.020  1.090
 90C  C05  H13  single    0.970  0.020  1.090
 90C  C05  H14  single    0.970  0.020  1.090
 90C  C06  H15  single    0.970  0.020  1.090
 90C  C06  H16  single    0.970  0.020  1.090
 90C  C08  H17  single    0.970  0.020  1.090
 90C  C08  H18  single    0.970  0.020  1.090
 90C  C09  H19  single    0.970  0.020  1.090
 90C  C09  H20  single    0.970  0.020  1.090
 90C  C11  H21  single    0.930  0.020  1.080
 90C  C12  H22  single    0.930  0.020  1.080
 90C  C14  H23  single    0.930  0.020  1.080
 90C  C18  H25  single    0.930  0.020  1.080
 90C  C19  H26  single    0.930  0.020  1.080
 90C  C23  H27  single    0.930  0.020  1.080
 90C  C25  H28  single    0.970  0.020  1.090
 90C  C25  H29  single    0.970  0.020  1.090
 90C  C27  H30  single    0.970  0.020  1.090
 90C  C27  H31  single    0.970  0.020  1.090
 90C  C30  H32  single    0.930  0.020  1.080
 90C  C31  H33  single    0.930  0.020  1.080
 90C  C32  H34  single    0.930  0.020  1.080
 90C  C33  H35  single    0.930  0.020  1.080
 90C  C34  H36  single    0.930  0.020  1.080
 90C  O21  H38  single    0.850  0.020  0.980
 90C  O28  H39  single    0.850  0.020  0.980

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
 90C  N07  C10  C11  120.04  3.000
 90C  N07  C10  C15  122.71  3.000
 90C  C11  C10  C15  117.24  3.000
 90C  C16  C13  C14  122.14  3.000
 90C  C14  C13  C12  117.04  3.000
 90C  C16  C13  C12  120.78  3.000
 90C  H1   C15  C14  118.21  3.000
 90C  H1   C15  C10  120.76  3.000
 90C  C14  C15  C10  121.01  3.000
 90C  C23  C17  C18  117.72  3.000
 90C  C23  C17  C16  121.47  3.000
 90C  C18  C17  C16  120.74  3.000
 90C  O21  C20  C19  122.75  3.000
 90C  C19  C20  C22  119.37  3.000
 90C  O21  C20  C22  117.88  3.000
 90C  H2   C22  C23  120.32  3.000
 90C  H2   C22  C20  119.79  3.000
 90C  C23  C22  C20  119.88  3.000
 90C  C29  C24  C25  115.95  3.000
 90C  C29  C24  C16  122.09  3.000
 90C  C25  C24  C16  121.95  3.000
 90C  H5   C26  H4   106.85  3.000
 90C  H5   C26  C27  109.68  3.000
 90C  H4   C26  C27  109.51  3.000
 90C  H5   C26  C25  109.32  3.000
 90C  H4   C26  C25  110.01  3.000
 90C  C27  C26  C25  111.36  3.000
 90C  H8   C01  H7   106.80  3.000
 90C  H8   C01  H6   108.12  3.000
 90C  H7   C01  H6   107.98  3.000
 90C  H8   C01  C02  113.46  3.000
 90C  H7   C01  C02  109.79  3.000
 90C  H6   C01  C02  110.48  3.000
 90C  H12  C03  H11  106.72  3.000
 90C  H12  C03  H10  107.95  3.000
 90C  H11  C03  H10  108.21  3.000
 90C  H12  C03  C02  109.62  3.000
 90C  H11  C03  C02  113.46  3.000
 90C  H10  C03  C02  110.67  3.000
 90C  H14  C05  H13  107.07  3.000
 90C  H14  C05  N04  111.48  3.000
 90C  H13  C05  N04  110.28  3.000
 90C  H14  C05  C06  108.94  3.000
 90C  H13  C05  C06  106.97  3.000
 90C  N04  C05  C06  111.87  3.000
 90C  H16  C06  H15  107.53  3.000
 90C  H16  C06  N07  111.84  3.000
 90C  H15  C06  N07  109.69  3.000
 90C  H16  C06  C05  109.26  3.000
 90C  H15  C06  C05  107.78  3.000
 90C  N07  C06  C05  110.61  3.000
 90C  H18  C08  H17  107.21  3.000
 90C  H18  C08  N07  110.51  3.000
 90C  H17  C08  N07  110.27  3.000
 90C  H18  C08  C09  108.22  3.000
 90C  H17  C08  C09  109.25  3.000
 90C  N07  C08  C09  111.26  3.000
 90C  H20  C09  H19  107.26  3.000
 90C  H20  C09  N04  110.32  3.000
 90C  H19  C09  N04  111.52  3.000
 90C  H20  C09  C08  106.83  3.000
 90C  H19  C09  C08  109.16  3.000
 90C  N04  C09  C08  111.54  3.000
 90C  H21  C11  C12  118.80  3.000
 90C  H21  C11  C10  120.04  3.000
 90C  C12  C11  C10  121.15  3.000
 90C  H22  C12  C11  118.65  3.000
 90C  H22  C12  C13  119.63  3.000
 90C  C11  C12  C13  121.71  3.000
 90C  H23  C14  C15  118.55  3.000
 90C  H23  C14  C13  119.61  3.000
 90C  C15  C14  C13  121.82  3.000
 90C  C24  C16  C17  121.72  3.000
 90C  C17  C16  C13  114.56  3.000
 90C  C24  C16  C13  123.69  3.000
 90C  H25  C18  C19  118.98  3.000
 90C  H25  C18  C17  119.54  3.000
 90C  C19  C18  C17  121.48  3.000
 90C  H26  C19  C18  119.77  3.000
 90C  H26  C19  C20  120.28  3.000
 90C  C18  C19  C20  119.95  3.000
 90C  H27  C23  C22  119.05  3.000
 90C  H27  C23  C17  119.37  3.000
 90C  C22  C23  C17  121.58  3.000
 90C  H29  C25  H28  105.72  3.000
 90C  H29  C25  C26  109.40  3.000
 90C  H28  C25  C26  108.75  3.000
 90C  H29  C25  C24  109.40  3.000
 90C  H28  C25  C24  110.74  3.000
 90C  C26  C25  C24  112.59  3.000
 90C  H31  C27  H30  106.60  3.000
 90C  H31  C27  O28  111.34  3.000
 90C  H30  C27  O28  111.39  3.000
 90C  H31  C27  C26  109.33  3.000
 90C  H30  C27  C26  109.07  3.000
 90C  O28  C27  C26  109.05  3.000
 90C  C34  C29  C30  118.08  3.000
 90C  C34  C29  C24  121.25  3.000
 90C  C30  C29  C24  120.60  3.000
 90C  H32  C30  C31  119.60  3.000
 90C  H32  C30  C29  119.34  3.000
 90C  C31  C30  C29  121.05  3.000
 90C  H33  C31  C32  120.12  3.000
 90C  H33  C31  C30  119.63  3.000
 90C  C32  C31  C30  120.25  3.000
 90C  H34  C32  C33  120.29  3.000
 90C  H34  C32  C31  120.35  3.000
 90C  C33  C32  C31  119.36  3.000
 90C  H35  C33  C34  119.62  3.000
 90C  H35  C33  C32  120.11  3.000
 90C  C34  C33  C32  120.27  3.000
 90C  H36  C34  C33  118.95  3.000
 90C  H36  C34  C29  120.07  3.000
 90C  C33  C34  C29  120.97  3.000
 90C  C09  N04  C05  108.28  3.000
 90C  C09  N04  C02  112.41  3.000
 90C  C05  N04  C02  112.74  3.000
 90C  C08  N07  C06  110.74  3.000
 90C  C08  N07  C10  117.43  3.000
 90C  C06  N07  C10  118.37  3.000
 90C  H38  O21  C20  110.43  3.000
 90C  H39  O28  C27  108.20  3.000
 90C  H9   C02  N04  109.71  3.000
 90C  H9   C02  C03  107.78  3.000
 90C  N04  C02  C03  111.53  3.000
 90C  H9   C02  C01  108.01  3.000
 90C  C03  C02  C01  108.46  3.000
 90C  N04  C02  C01  111.22  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
 90C  CONST_01  C13  C14  C15  C10     0.00   0.0  0
 90C  CONST_02  C13  C12  C11  C10     0.00   0.0  0
 90C  CONST_03  C12  C13  C14  C15     0.00   0.0  0
 90C  CONST_04  C12  C11  C10  C15     0.00   0.0  0
 90C  CONST_05  C20  C19  C18  C17     0.00   0.0  0
 90C  CONST_06  C20  C22  C23  C17     0.00   0.0  0
 90C  CONST_07  C18  C19  C20  C22     0.00   0.0  0
 90C  CONST_08  C18  C17  C23  C22     0.00   0.0  0
 90C  CONST_09  C14  C13  C12  C11     0.00   0.0  0
 90C  CONST_10  C14  C15  C10  C11     0.00   0.0  0
 90C  CONST_11  C23  C22  C20  C19     0.00   0.0  0
 90C  CONST_12  C23  C17  C18  C19     0.00   0.0  0
 90C  CONST_13  C32  C31  C30  C29     0.00   0.0  0
 90C  CONST_14  C32  C33  C34  C29     0.00   0.0  0
 90C  CONST_15  C33  C32  C31  C30     0.00   0.0  0
 90C  CONST_16  C33  C34  C29  C30     0.00   0.0  0
 90C  CONST_17  C34  C29  C30  C31     0.00   0.0  0
 90C  CONST_18  C34  C33  C32  C31     0.00   0.0  0
 90C  CONST_19  N07  C10  C11  C12   180.00   0.0  0
 90C  CONST_20  N07  C10  C15  C14   180.00   0.0  0
 90C  CONST_21  C16  C13  C14  C15   180.00   0.0  0
 90C  CONST_22  C16  C17  C23  C22   180.00   0.0  0
 90C  CONST_23  C31  C30  C29  C24   180.00   0.0  0
 90C  CONST_24  C33  C34  C29  C24   180.00   0.0  0
 90C  CONST_25  C16  C13  C12  C11   180.00   0.0  0
 90C  CONST_26  C19  C18  C17  C16   180.00   0.0  0
 90C  CONST_27  O21  C20  C19  C18   180.00   0.0  0
 90C  CONST_28  O21  C20  C22  C23   180.00   0.0  0
 90C  CONST_29  H23  C14  C15  C10   180.00   0.0  0
 90C  CONST_30  H22  C12  C11  C10   180.00   0.0  0
 90C  CONST_31  H1   C15  C14  C13   180.00   0.0  0
 90C  CONST_32  H21  C11  C12  C13   180.00   0.0  0
 90C  CONST_33  H26  C19  C18  C17   180.00   0.0  0
 90C  CONST_34  H2   C22  C23  C17   180.00   0.0  0
 90C  CONST_35  H25  C18  C19  C20   180.00   0.0  0
 90C  CONST_36  H27  C23  C22  C20   180.00   0.0  0
 90C  CONST_37  H33  C31  C30  C29   180.00   0.0  0
 90C  CONST_38  H35  C33  C34  C29   180.00   0.0  0
 90C  CONST_39  H34  C32  C31  C30   180.00   0.0  0
 90C  CONST_40  H36  C34  C29  C30   180.00   0.0  0
 90C  CONST_41  H32  C30  C31  C32   180.00   0.0  0
 90C  Var_01    C05  C06  N07  C10   165.11  30.0  1
 90C  Var_02    C09  C08  N07  C10  -164.77  30.0  1
 90C  Var_03    C06  N07  C10  C15     6.65  30.0  2
 90C  Var_04    C08  C09  N04  C05    57.53  30.0  1
 90C  Var_05    C09  N04  C05  C06   -58.21  30.0  1
 90C  Var_06    N07  C06  C05  N04    57.97  30.0  1
 90C  Var_07    N07  C08  C09  N04   -57.03  30.0  1
 90C  Var_08    C18  C17  C16  C13   -57.45  30.0  2
 90C  Var_09    C14  C13  C16  C17   133.35  30.0  2
 90C  Var_10    C29  C24  C16  C13   -10.80   0.0  2
 90C  Var_11    C05  N04  C02  C01  -177.74  30.0  3
 90C  Var_12    C30  C29  C24  C16   -49.37  30.0  2
 90C  Var_13    H10  C03  C02  N04   -53.99  30.0  3
 90C  Var_14    H6   C01  C02  N04    55.50  30.0  3
 90C  Var_15    C27  C26  C25  C24  -179.30  30.0  3
 90C  Var_16    O28  C27  C26  C25  -179.39  30.0  1

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
 90C  plan-1  C17  0.020
 90C  plan-1  C20  0.020
 90C  plan-1  C22  0.020
 90C  plan-1  C16  0.020
 90C  plan-1  C18  0.020
 90C  plan-1  C19  0.020
 90C  plan-1  C23  0.020
 90C  plan-1  O21  0.020
 90C  plan-1  H2   0.020
 90C  plan-1  H25  0.020
 90C  plan-1  H26  0.020
 90C  plan-1  H27  0.020
 90C  plan-2  C10  0.020
 90C  plan-2  C13  0.020
 90C  plan-2  C15  0.020
 90C  plan-2  C11  0.020
 90C  plan-2  C12  0.020
 90C  plan-2  C14  0.020
 90C  plan-2  C16  0.020
 90C  plan-2  N07  0.020
 90C  plan-2  H1   0.020
 90C  plan-2  H21  0.020
 90C  plan-2  H22  0.020
 90C  plan-2  H23  0.020
 90C  plan-3  C24  0.020
 90C  plan-3  C29  0.020
 90C  plan-3  C30  0.020
 90C  plan-3  C31  0.020
 90C  plan-3  C32  0.020
 90C  plan-3  C33  0.020
 90C  plan-3  C34  0.020
 90C  plan-3  H32  0.020
 90C  plan-3  H33  0.020
 90C  plan-3  H34  0.020
 90C  plan-3  H35  0.020
 90C  plan-3  H36  0.020
 90C  plan-4  C13  0.020
 90C  plan-4  C17  0.020
 90C  plan-4  C24  0.020
 90C  plan-4  C16  0.020
 90C  plan-4  C25  0.020
 90C  plan-4  C29  0.020

