# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 23:41:21 2020
#   Inital geometry file: a 160 line input string
#   Ligand name: 4-(3-chlorophenyl)-5-{2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}-2-{[2-(piperidin-1-yl)ethyl]amino}thiophene-3-carbonitrile
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1cccc(Nc2nccc(n2)c3sc(NCCN4CCCCC4)c(C#N)c3c5cccc(Cl)c5)c1
#
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
 E94  E94  4-(3-chlorophenyl)-5-{2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}-2-{[2-(piperidin-1-yl)ethyl]amino}thiophene-3-carbonitrile  ligand  64  37  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_E94
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
 E94  N3   N   NS    0  -0.256   -2.2305  -4.0080   0.7847
 E94  C18  C   CSP   0  -0.014   -1.9518  -2.8953   0.6436
 E94  C17  C   CR5   0  -0.027   -1.6496  -1.5314   0.4680
 E94  C7   C   CR5   0   0.305   -0.3329  -0.9878   0.4734
 E94  C3   C   CR6   0   0.027    0.8498  -1.8434   0.6883
 E94  C2   C   CR16  0  -0.247    1.2027  -2.7839  -0.2718
 E94  C4   C   CR16  0  -0.258    1.5944  -1.7344   1.8586
 E94  C5   C   CR16  0  -0.251    2.7003  -2.5437   2.0543
 E94  C6   C   CR16  0  -0.220    3.0760  -3.4733   1.0930
 E94  C1   C   CR6   0  -0.027    2.3149  -3.5836  -0.0587
 E94  CL   CL  CL    0  -0.129    2.7614  -4.7444  -1.2670
 E94  C9   C   CR5   0   0.176   -2.6451  -0.5661   0.3072
 E94  N1   N   NH1   0  -0.657   -3.9606  -0.7452   0.2601
 E94  C10  C   CH2   0  -0.283   -4.9201   0.3389   0.2106
 E94  C11  C   CH2   0  -0.305   -6.3207  -0.2309   0.0254
 E94  N2   N   NT    0  -0.423   -7.3284   0.8060   0.0275
 E94  C16  C   CH2   0  -0.281   -8.6411   0.2653   0.3468
 E94  C15  C   CH2   0  -0.438   -9.6814   1.3672   0.4646
 E94  C14  C   CH2   0  -0.440   -9.7416   2.2006  -0.8084
 E94  C13  C   CH2   0  -0.436   -8.3487   2.6978  -1.1692
 E94  C12  C   CH2   0  -0.288   -7.3579   1.5458  -1.2263
 E94  S    S   S2    0   0.238   -1.9488   1.0019   0.1696
 E94  C8   C   CR5   0  -0.353   -0.3242   0.3695   0.3142
 E94  C19  C   CR6   0   0.270    0.8091   1.2736   0.2289
 E94  C22  C   CR16  0  -0.404    0.6739   2.6627   0.3494
 E94  C21  C   CR16  0   0.003    1.8371   3.3966   0.2561
 E94  N5   N   N     0  -0.470    3.0368   2.8536   0.0819
 E94  C20  C   CR6   0   0.602    3.0584   1.5279  -0.0113
 E94  N4   N   N     0  -0.489    1.9977   0.7251   0.0306
 E94  N6   N   NH1   0  -0.774    4.2373   0.8609  -0.1666
 E94  C23  C   CR6   0   0.383    5.5538   1.2960  -0.2402
 E94  C28  C   CR16  0  -0.380    6.5311   0.2958  -0.3440
 E94  C27  C   CR16  0  -0.233    7.8659   0.6430  -0.4224
 E94  C26  C   CR16  0  -0.409    8.2694   1.9712  -0.4000
 E94  C25  C   CR6   0   0.381    7.2967   2.9598  -0.2975
 E94  O    O   OH1   0  -0.634    7.6025   4.2734  -0.2709
 E94  C24  C   CR16  0  -0.420    5.9441   2.6331  -0.2174
 E94  H2   H   HCR6  0   0.279    0.6287  -2.8755  -1.1845
 E94  H3   H   HCR6  0   0.258    1.3131  -1.0091   2.6107
 E94  H4   H   HCR6  0   0.270    3.2818  -2.4553   2.9623
 E94  H5   H   HCR6  0   0.282    3.9421  -4.1028   1.2436
 E94  H6   H   HNH1  0   0.417   -4.3091  -1.6766   0.4346
 E94  H7   H   HCH2  0   0.255   -4.8855   0.9278   1.1329
 E94  H8   H   HCH2  0   0.254   -4.6611   1.0038  -0.6182
 E94  H9   H   HCH2  0   0.215   -6.3501  -0.8435  -0.8910
 E94  H10  H   HCH2  0   0.250   -6.5198  -0.9070   0.8616
 E94  H20  H   HCH2  0   0.186   -8.9704  -0.4663  -0.4129
 E94  H19  H   HCH2  0   0.236   -8.5722  -0.2777   1.2926
 E94  H18  H   HCH2  0   0.231  -10.6539   0.9202   0.6822
 E94  H17  H   HCH2  0   0.215   -9.4296   2.0098   1.3136
 E94  H15  H   HCH2  0   0.211  -10.1327   1.5873  -1.6270
 E94  H16  H   HCH2  0   0.232  -10.4325   3.0379  -0.6891
 E94  H14  H   HCH2  0   0.231   -8.3560   3.2104  -2.1338
 E94  H13  H   HCH2  0   0.216   -8.0110   3.4257  -0.4252
 E94  H12  H   HCH2  0   0.238   -6.3616   1.9388  -1.4379
 E94  H11  H   HCH2  0   0.189   -7.6159   0.8790  -2.0694
 E94  H22  H   HCR6  0   0.273   -0.2731   3.1546   0.5217
 E94  H21  H   HCR6  0   0.276    1.8065   4.4775   0.3329
 E94  H23  H   HNH1  0   0.398    4.1087  -0.1391  -0.2090
 E94  H28  H   HCR6  0   0.257    6.2421  -0.7481  -0.3619
 E94  H27  H   HCR6  0   0.261    8.6116  -0.1371  -0.5012
 E94  H26  H   HCR6  0   0.266    9.3206   2.2268  -0.4613
 E94  H25  H   HOH1  0   0.473    8.5568   4.3951  -0.3235
 E94  H24  H   HCR6  0   0.290    5.2107   3.4195  -0.1391

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
 E94  C13  C14  single    1.522  0.020  1.522
 E94  C13  C12  single    1.521  0.020  1.521
 E94  C14  C15  single    1.523  0.020  1.523
 E94  C12  N2   single    1.456  0.020  1.456
 E94  C15  C16  single    1.520  0.020  1.520
 E94  C27  C26  aromatic  1.388  0.020  1.388
 E94  C27  C28  aromatic  1.381  0.020  1.381
 E94  C26  C25  aromatic  1.391  0.020  1.391
 E94  N2   C16  single    1.455  0.020  1.455
 E94  N2   C11  single    1.446  0.020  1.446
 E94  C28  C23  aromatic  1.402  0.020  1.402
 E94  C25  O    single    1.349  0.020  1.349
 E94  C25  C24  aromatic  1.394  0.020  1.394
 E94  C10  C11  single    1.523  0.020  1.523
 E94  C10  N1   single    1.449  0.020  1.449
 E94  C23  C24  aromatic  1.393  0.020  1.393
 E94  C23  N6   single    1.389  0.020  1.389
 E94  N1   C9   single    1.328  0.020  1.328
 E94  N6   C20  single    1.363  0.020  1.363
 E94  S    C9   aromatic  1.721  0.020  1.721
 E94  S    C8   aromatic  1.749  0.020  1.749
 E94  C9   C17  aromatic  1.396  0.020  1.396
 E94  C20  N4   aromatic  1.331  0.020  1.331
 E94  C20  N5   aromatic  1.329  0.020  1.329
 E94  N4   C19  aromatic  1.324  0.020  1.324
 E94  N5   C21  aromatic  1.328  0.020  1.328
 E94  C19  C8   single    1.452  0.020  1.452
 E94  C19  C22  aromatic  1.401  0.020  1.401
 E94  C8   C7   aromatic  1.367  0.020  1.367
 E94  C17  C18  single    1.408  0.020  1.408
 E94  C17  C7   aromatic  1.425  0.020  1.425
 E94  C21  C22  aromatic  1.379  0.020  1.379
 E94  C18  N3   triple    1.156  0.020  1.156
 E94  C7   C3   single    1.475  0.020  1.475
 E94  C3   C2   aromatic  1.390  0.020  1.390
 E94  C3   C4   aromatic  1.391  0.020  1.391
 E94  C2   C1   aromatic  1.386  0.020  1.386
 E94  C4   C5   aromatic  1.384  0.020  1.384
 E94  C1   CL   single    1.734  0.020  1.734
 E94  C1   C6   aromatic  1.385  0.020  1.385
 E94  C5   C6   aromatic  1.389  0.020  1.389
 E94  C2   H2   single    0.930  0.020  1.080
 E94  C4   H3   single    0.930  0.020  1.080
 E94  C5   H4   single    0.930  0.020  1.080
 E94  C6   H5   single    0.930  0.020  1.080
 E94  N1   H6   single    0.860  0.020  1.020
 E94  C10  H7   single    0.970  0.020  1.090
 E94  C10  H8   single    0.970  0.020  1.090
 E94  C11  H9   single    0.970  0.020  1.090
 E94  C11  H10  single    0.970  0.020  1.090
 E94  C16  H20  single    0.970  0.020  1.090
 E94  C16  H19  single    0.970  0.020  1.090
 E94  C15  H18  single    0.970  0.020  1.090
 E94  C15  H17  single    0.970  0.020  1.090
 E94  C14  H15  single    0.970  0.020  1.090
 E94  C14  H16  single    0.970  0.020  1.090
 E94  C13  H14  single    0.970  0.020  1.090
 E94  C13  H13  single    0.970  0.020  1.090
 E94  C12  H12  single    0.970  0.020  1.090
 E94  C12  H11  single    0.970  0.020  1.090
 E94  C22  H22  single    0.930  0.020  1.080
 E94  C21  H21  single    0.930  0.020  1.080
 E94  N6   H23  single    0.860  0.020  1.020
 E94  C28  H28  single    0.930  0.020  1.080
 E94  C27  H27  single    0.930  0.020  1.080
 E94  C26  H26  single    0.930  0.020  1.080
 E94  O    H25  single    0.850  0.020  0.980
 E94  C24  H24  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
 E94  C17  C18  N3   180.00  3.000
 E94  C9   C17  C7   113.31  3.000
 E94  C7   C17  C18  124.58  3.000
 E94  C9   C17  C18  122.08  3.000
 E94  C8   C7   C3   126.00  3.000
 E94  C3   C7   C17  121.34  3.000
 E94  C8   C7   C17  112.61  3.000
 E94  C4   C3   C2   119.88  3.000
 E94  C4   C3   C7   120.40  3.000
 E94  C2   C3   C7   119.70  3.000
 E94  H2   C2   C1   120.42  3.000
 E94  H2   C2   C3   120.35  3.000
 E94  C1   C2   C3   119.21  3.000
 E94  H3   C4   C5   120.09  3.000
 E94  H3   C4   C3   119.86  3.000
 E94  C5   C4   C3   120.04  3.000
 E94  H4   C5   C6   119.35  3.000
 E94  H4   C5   C4   120.01  3.000
 E94  C6   C5   C4   120.63  3.000
 E94  H5   C6   C1   120.64  3.000
 E94  H5   C6   C5   120.66  3.000
 E94  C1   C6   C5   118.70  3.000
 E94  CL   C1   C6   119.43  3.000
 E94  C6   C1   C2   121.52  3.000
 E94  CL   C1   C2   119.05  3.000
 E94  S    C9   N1   121.37  3.000
 E94  S    C9   C17  110.53  3.000
 E94  N1   C9   C17  128.10  3.000
 E94  H6   N1   C10  117.88  3.000
 E94  H6   N1   C9   117.38  3.000
 E94  C10  N1   C9   123.80  3.000
 E94  H8   C10  H7   107.69  3.000
 E94  H8   C10  C11  110.68  3.000
 E94  H7   C10  C11  109.43  3.000
 E94  H8   C10  N1   108.90  3.000
 E94  H7   C10  N1   110.66  3.000
 E94  C11  C10  N1   109.47  3.000
 E94  H10  C11  H9   106.69  3.000
 E94  H10  C11  N2   108.38  3.000
 E94  H9   C11  N2   112.40  3.000
 E94  H10  C11  C10  107.80  3.000
 E94  H9   C11  C10  109.47  3.000
 E94  N2   C11  C10  111.86  3.000
 E94  C12  N2   C16  111.07  3.000
 E94  C16  N2   C11  111.26  3.000
 E94  C12  N2   C11  112.17  3.000
 E94  H19  C16  H20  106.55  3.000
 E94  H19  C16  C15  109.65  3.000
 E94  H20  C16  C15  109.23  3.000
 E94  H19  C16  N2   108.52  3.000
 E94  H20  C16  N2   111.35  3.000
 E94  C15  C16  N2   111.41  3.000
 E94  H17  C15  H18  106.90  3.000
 E94  H17  C15  C14  109.66  3.000
 E94  H18  C15  C14  110.82  3.000
 E94  H17  C15  C16  109.17  3.000
 E94  H18  C15  C16  109.16  3.000
 E94  C14  C15  C16  111.04  3.000
 E94  H16  C14  H15  106.56  3.000
 E94  H16  C14  C13  110.75  3.000
 E94  H15  C14  C13  109.42  3.000
 E94  H16  C14  C15  110.69  3.000
 E94  H15  C14  C15  109.43  3.000
 E94  C13  C14  C15  109.92  3.000
 E94  H13  C13  H14  106.87  3.000
 E94  H13  C13  C12  109.18  3.000
 E94  H14  C13  C12  109.08  3.000
 E94  H13  C13  C14  109.78  3.000
 E94  H14  C13  C14  110.88  3.000
 E94  C12  C13  C14  110.96  3.000
 E94  H11  C12  H12  106.39  3.000
 E94  H11  C12  C13  109.49  3.000
 E94  H12  C12  C13  109.22  3.000
 E94  H11  C12  N2   110.79  3.000
 E94  H12  C12  N2   109.35  3.000
 E94  C13  C12  N2   111.46  3.000
 E94  C8   S    C9    92.28  3.000
 E94  C19  C8   S    119.65  3.000
 E94  C19  C8   C7   129.06  3.000
 E94  S    C8   C7   111.27  3.000
 E94  N4   C19  C22  120.69  3.000
 E94  C22  C19  C8   122.48  3.000
 E94  N4   C19  C8   116.83  3.000
 E94  H22  C22  C21  120.51  3.000
 E94  H22  C22  C19  123.34  3.000
 E94  C21  C22  C19  116.15  3.000
 E94  H21  C21  N5   116.25  3.000
 E94  H21  C21  C22  120.15  3.000
 E94  N5   C21  C22  123.59  3.000
 E94  C20  N5   C21  115.57  3.000
 E94  N6   C20  N4   113.43  3.000
 E94  N4   C20  N5   125.91  3.000
 E94  N6   C20  N5   120.66  3.000
 E94  C20  N4   C19  118.05  3.000
 E94  H23  N6   C23  115.41  3.000
 E94  H23  N6   C20  112.30  3.000
 E94  C23  N6   C20  132.27  3.000
 E94  C24  C23  C28  119.38  3.000
 E94  C24  C23  N6   124.44  3.000
 E94  C28  C23  N6   116.18  3.000
 E94  H28  C28  C27  119.93  3.000
 E94  H28  C28  C23  120.17  3.000
 E94  C27  C28  C23  119.89  3.000
 E94  H27  C27  C26  119.37  3.000
 E94  H27  C27  C28  119.27  3.000
 E94  C26  C27  C28  121.36  3.000
 E94  H26  C26  C25  121.00  3.000
 E94  H26  C26  C27  120.45  3.000
 E94  C25  C26  C27  118.55  3.000
 E94  C24  C25  O    116.56  3.000
 E94  C24  C25  C26  121.09  3.000
 E94  O    C25  C26  122.35  3.000
 E94  H25  O    C25  110.28  3.000
 E94  H24  C24  C25  119.55  3.000
 E94  H24  C24  C23  120.72  3.000
 E94  C25  C24  C23  119.73  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
 E94  CONST_01  C8   S    C9   C17    0.00   0.0  0
 E94  CONST_02  S    C8   C7   C17    0.00   0.0  0
 E94  CONST_03  C19  C8   C7   C17  180.00   0.0  0
 E94  CONST_06  C9   S    C8   C7     0.00   0.0  0
 E94  CONST_07  N4   C19  C8   C7     0.00   0.0  0
 E94  CONST_08  C22  C19  C8   C7   180.00   0.0  0
 E94  CONST_09  S    C9   C17  C7     0.00   0.0  0
 E94  CONST_10  C1   C2   C3   C7   180.00   0.0  0
 E94  CONST_11  C5   C4   C3   C7   180.00   0.0  0
 E94  CONST_12  S    C8   C7   C3   180.00   0.0  0
 E94  CONST_13  C19  C8   C7   C3     0.00   0.0  0
 E94  CONST_14  C9   C17  C7   C3   180.00   0.0  0
 E94  CONST_15  C6   C1   C2   C3     0.00   0.0  0
 E94  CONST_16  C6   C5   C4   C3     0.00   0.0  0
 E94  CONST_18  C5   C4   C3   C2     0.00   0.0  0
 E94  CONST_19  C5   C6   C1   C2     0.00   0.0  0
 E94  CONST_21  C1   C2   C3   C4     0.00   0.0  0
 E94  CONST_22  C1   C6   C5   C4     0.00   0.0  0
 E94  CONST_23  C19  C8   S    C9   180.00   0.0  0
 E94  CONST_24  C8   C7   C17  C9     0.00   0.0  0
 E94  CONST_27  C20  N4   C19  C8   180.00   0.0  0
 E94  CONST_28  C21  C22  C19  C8   180.00   0.0  0
 E94  CONST_29  N5   C20  N4   C19    0.00   0.0  0
 E94  CONST_30  N5   C21  C22  C19    0.00   0.0  0
 E94  CONST_31  C20  N4   C19  C22    0.00   0.0  0
 E94  CONST_32  C20  N5   C21  C22    0.00   0.0  0
 E94  CONST_33  N4   C20  N5   C21    0.00   0.0  0
 E94  CONST_34  N4   C19  C22  C21    0.00   0.0  0
 E94  CONST_35  C26  C27  C28  C23    0.00   0.0  0
 E94  CONST_36  C26  C25  C24  C23    0.00   0.0  0
 E94  CONST_37  C25  C26  C27  C28    0.00   0.0  0
 E94  CONST_38  C25  C24  C23  C28    0.00   0.0  0
 E94  CONST_39  C24  C25  C26  C27    0.00   0.0  0
 E94  CONST_40  C24  C23  C28  C27    0.00   0.0  0
 E94  CONST_41  S    C9   C17  C18  180.00   0.0  0
 E94  CONST_42  C8   C7   C17  C18  180.00   0.0  0
 E94  CONST_43  C3   C7   C17  C18    0.00   0.0  0
 E94  CONST_44  N1   C9   C17  C7   180.00   0.0  0
 E94  CONST_45  CL   C1   C2   C3   180.00   0.0  0
 E94  CONST_46  CL   C1   C6   C5   180.00   0.0  0
 E94  CONST_47  C8   S    C9   N1   180.00   0.0  0
 E94  CONST_48  N6   C20  N4   C19  180.00   0.0  0
 E94  CONST_49  N6   C20  N5   C21  180.00   0.0  0
 E94  CONST_50  C27  C28  C23  N6   180.00   0.0  0
 E94  CONST_51  C25  C24  C23  N6   180.00   0.0  0
 E94  CONST_52  O    C25  C24  C23  180.00   0.0  0
 E94  CONST_53  O    C25  C26  C27  180.00   0.0  0
 E94  CONST_54  H2   C2   C3   C7     0.00   0.0  0
 E94  CONST_55  H3   C4   C3   C7     0.00   0.0  0
 E94  CONST_56  H4   C5   C4   C3   180.00   0.0  0
 E94  CONST_57  H5   C6   C1   C2   180.00   0.0  0
 E94  CONST_58  H22  C22  C19  C8     0.00   0.0  0
 E94  CONST_59  H21  C21  C22  C19  180.00   0.0  0
 E94  CONST_60  H27  C27  C28  C23  180.00   0.0  0
 E94  CONST_61  H26  C26  C27  C28  180.00   0.0  0
 E94  CONST_62  H24  C24  C23  C28  180.00   0.0  0
 E94  CONST_63  H28  C28  C27  C26  180.00   0.0  0
 E94  CONST_64  C10  N1   C9   C17  180.00   0.0  0
 E94  CONST_65  S    C9   N1   C10    0.00   0.0  0
 E94  CONST_66  H6   N1   C9   C17    0.00   0.0  0
 E94  Var_01    C14  C13  C12  N2   -56.29  30.0  1
 E94  Var_02    C14  C15  C16  N2    56.29  30.0  1
 E94  Var_03    C13  C14  C15  C16  -52.83  30.0  1
 E94  Var_04    C13  C12  N2   C16   59.10  30.0  1
 E94  Var_05    C12  C13  C14  C15   52.79  30.0  1
 E94  Var_06    C12  N2   C16  C15  -59.06  30.0  1
 E94  Var_07    C23  N6   C20  N5     1.04  30.0  1
 E94  Var_08    C28  C23  N6   C20  177.16  30.0  3
 E94  Var_09    C11  C10  N1   C9   174.42  30.0  2
 E94  Var_10    N2   C11  C10  N1   177.48  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
 E94  plan-1  N3   0.020
 E94  plan-1  C18  0.020
 E94  plan-1  C17  0.020
 E94  plan-1  C7   0.020
 E94  plan-1  C3   0.020
 E94  plan-1  C9   0.020
 E94  plan-1  N1   0.020
 E94  plan-1  S    0.020
 E94  plan-1  C8   0.020
 E94  plan-1  C19  0.020
 E94  plan-2  C7   0.020
 E94  plan-2  C3   0.020
 E94  plan-2  C2   0.020
 E94  plan-2  C4   0.020
 E94  plan-2  C5   0.020
 E94  plan-2  C6   0.020
 E94  plan-2  C1   0.020
 E94  plan-2  CL   0.020
 E94  plan-2  H2   0.020
 E94  plan-2  H3   0.020
 E94  plan-2  H4   0.020
 E94  plan-2  H5   0.020
 E94  plan-3  C8   0.020
 E94  plan-3  C19  0.020
 E94  plan-3  C22  0.020
 E94  plan-3  C21  0.020
 E94  plan-3  N5   0.020
 E94  plan-3  C20  0.020
 E94  plan-3  N4   0.020
 E94  plan-3  N6   0.020
 E94  plan-3  H22  0.020
 E94  plan-3  H21  0.020
 E94  plan-4  N6   0.020
 E94  plan-4  C23  0.020
 E94  plan-4  C28  0.020
 E94  plan-4  C27  0.020
 E94  plan-4  C26  0.020
 E94  plan-4  C25  0.020
 E94  plan-4  O    0.020
 E94  plan-4  C24  0.020
 E94  plan-4  H28  0.020
 E94  plan-4  H27  0.020
 E94  plan-4  H26  0.020
 E94  plan-4  H24  0.020
 E94  plan-5  C9   0.020
 E94  plan-5  N1   0.020
 E94  plan-5  C10  0.020
 E94  plan-5  H6   0.020

