# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Mar  9 02:43:30 2022
#   Inital geometry file: a 167 line input string
#   Ligand name: methyl 3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]carbonyl-5-[(2-ethyl-2-methanoyl-butanoyl)amino]benzoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(CC)(C=O)C(=O)Nc1cc(cc(c1)C(=O)N2CCN(CC2)Cc3ccc(Br)cc3)C(=O)OC
#
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
 2YI  2YI  'methyl 3-[4-[(4-bromophenyl)methyl]piperazin-1-yl]carbonyl-5-[(2-ethyl-2-methanoyl-butanoyl)amino]benzoate'  ligand  68  36  .  2022-09-15  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_2YI
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
 2YI  O18  O   O2    0  -0.455  -42.8886  26.7966  25.4614
 2YI  C1   C   CH2   0  -0.414  -36.9311  28.7154  21.9755
 2YI  C2   C   CT    0  -0.388  -37.6739  29.8869  22.6535
 2YI  C3   C   C1    0   0.203  -37.9960  30.8740  21.5523
 2YI  C5   C   C     0   0.611  -38.9295  29.4023  23.3838
 2YI  C6   C   CH3   0  -0.676  -37.6104  28.1139  20.7503
 2YI  C7   C   CH2   0  -0.427  -36.7220  30.6113  23.6409
 2YI  C8   C   CH3   0  -0.668  -36.2965  29.7730  24.8376
 2YI  C11  C   CR6   0   0.427  -40.7903  30.2769  24.7858
 2YI  C12  C   CR16  0  -0.357  -41.2454  31.4527  25.3871
 2YI  C17  C   C     0   0.603  -43.4075  27.8557  26.0593
 2YI  C16  C   CR16  0  -0.346  -41.4971  29.0937  24.9933
 2YI  C15  C   CR6   0  -0.055  -42.6276  29.0998  25.8071
 2YI  C14  C   CR16  0  -0.317  -43.0614  30.2678  26.4189
 2YI  C13  C   CR6   0  -0.036  -42.3733  31.4509  26.1917
 2YI  C20  C   CH3   0  -0.422  -43.5572  25.5471  25.6330
 2YI  C21  C   C     0   0.519  -42.8038  32.6840  26.9289
 2YI  O9   O   O     0  -0.352  -39.0947  31.2205  21.2065
 2YI  O10  O   O     0  -0.440  -39.2340  28.2274  23.4404
 2YI  O19  O   O     0  -0.437  -44.4040  27.8203  26.7386
 2YI  O22  O   O     0  -0.473  -42.9097  32.6340  28.1460
 2YI  N23  N   NT    0  -0.450  -43.0168  33.8036  26.2079
 2YI  C24  C   CH2   0  -0.328  -43.2913  33.8397  24.7809
 2YI  C25  C   CH2   0  -0.270  -44.7569  34.1641  24.5394
 2YI  N26  N   NT    0  -0.422  -45.1276  35.4113  25.1801
 2YI  C27  C   CH2   0  -0.280  -44.8665  35.3504  26.6073
 2YI  C28  C   CH2   0  -0.325  -43.4020  35.0407  26.8660
 2YI  C29  C   CH2   0  -0.324  -46.5042  35.7605  24.8920
 2YI  C30  C   CR6   0   0.091  -46.8454  37.1643  25.3165
 2YI  C31  C   CR16  0  -0.304  -47.9911  37.4262  26.0574
 2YI  C32  C   CR16  0  -0.210  -48.3329  38.7212  26.4263
 2YI  C33  C   CR6   0  -0.125  -47.5056  39.7656  26.0482
 2YI  C34  C   CR16  0  -0.213  -46.3504  39.5334  25.3135
 2YI  C35  C   CR16  0  -0.278  -46.0300  38.2339  24.9538
 2YI  BR1  BR  BR    0  -0.053  -47.9547  41.5340  26.5411
 2YI  H1   H   HCH2  0   0.256  -36.7582  27.9367  22.7177
 2YI  H2   H   HCH2  0   0.245  -35.9432  29.0838  21.6864
 2YI  H3   H   H     0   0.213  -37.0892  31.2614  21.0495
 2YI  H4   H   HCH3  0   0.240  -37.0271  27.2671  20.3884
 2YI  H5   H   HCH3  0   0.236  -38.6129  27.7515  20.9683
 2YI  H6   H   HCH3  0   0.224  -37.6816  28.8232  19.9241
 2YI  H7   H   HCH2  0   0.256  -35.8373  30.9180  23.0774
 2YI  H8   H   HCH2  0   0.249  -37.1780  31.5397  23.9957
 2YI  H9   H   HCH3  0   0.246  -35.6183  30.3492  25.4663
 2YI  H10  H   HCH3  0   0.231  -37.1446  29.4828  25.4592
 2YI  H11  H   HCH3  0   0.236  -35.7723  28.8664  24.5386
 2YI  H12  H   HCR6  0   0.291  -40.7017  32.3781  25.2282
 2YI  H13  H   HCR6  0   0.293  -41.1705  28.1800  24.5287
 2YI  H14  H   HCR6  0   0.267  -43.9331  30.2572  27.0589
 2YI  H15  H   HCH3  0   0.254  -42.9846  24.8233  25.0610
 2YI  H16  H   HCH3  0   0.241  -43.5762  25.2480  26.6806
 2YI  H17  H   HCH3  0   0.241  -44.5767  25.5864  25.2507
 2YI  H18  H   HNH1  0   0.419  -39.3001  31.3275  23.8991
 2YI  H19  H   HCH2  0   0.277  -43.0551  32.8878  24.3141
 2YI  H20  H   HCH2  0   0.250  -42.6593  34.6027  24.3191
 2YI  H21  H   HCH2  0   0.250  -44.9225  34.2518  23.4633
 2YI  H22  H   HCH2  0   0.202  -45.3693  33.3188  24.8973
 2YI  H24  H   HCH2  0   0.251  -45.1049  36.3138  27.0616
 2YI  H25  H   HCH2  0   0.206  -45.4956  34.5918  27.1035
 2YI  H26  H   HCH2  0   0.268  -43.2118  34.9690  27.9329
 2YI  H27  H   HCH2  0   0.251  -42.7819  35.8473  26.4650
 2YI  H28  H   HCH2  0   0.258  -46.6505  35.6746  23.8108
 2YI  H29  H   HCH2  0   0.220  -47.2147  35.0569  25.3558
 2YI  H30  H   HCR6  0   0.261  -48.6340  36.6084  26.3604
 2YI  H31  H   HCR6  0   0.276  -49.2297  38.8985  27.0049
 2YI  H32  H   HCR6  0   0.276  -45.7035  40.3495  25.0199
 2YI  H33  H   HCR6  0   0.256  -45.1265  38.0512  24.3860
 2YI  N4   N   NH1   0  -0.751  -39.6414  30.3837  23.9998

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
 2YI  O9   C3   double    1.203  0.020  1.203
 2YI  C3   C2   single    1.514  0.020  1.514
 2YI  C6   C1   single    1.525  0.020  1.525
 2YI  C2   C1   single    1.544  0.020  1.544
 2YI  C2   C5   single    1.531  0.020  1.531
 2YI  C2   C7   single    1.551  0.020  1.551
 2YI  C5   O10  double    1.215  0.020  1.215
 2YI  C5   N4   single    1.360  0.020  1.360
 2YI  N4   C11  single    1.396  0.020  1.396
 2YI  C7   C8   single    1.522  0.020  1.522
 2YI  C24  C25  single    1.520  0.020  1.520
 2YI  C24  N23  single    1.454  0.020  1.454
 2YI  C25  N26  single    1.450  0.020  1.450
 2YI  C11  C12  aromatic  1.397  0.020  1.397
 2YI  C11  C16  aromatic  1.394  0.020  1.394
 2YI  C12  C13  aromatic  1.385  0.020  1.385
 2YI  N26  C29  single    1.449  0.020  1.449
 2YI  N26  C27  single    1.452  0.020  1.452
 2YI  C16  C15  aromatic  1.393  0.020  1.393
 2YI  C29  C30  single    1.506  0.020  1.506
 2YI  C35  C30  aromatic  1.393  0.020  1.393
 2YI  C35  C34  aromatic  1.386  0.020  1.386
 2YI  N23  C28  single    1.453  0.020  1.453
 2YI  N23  C21  single    1.349  0.020  1.349
 2YI  C13  C21  single    1.500  0.020  1.500
 2YI  C13  C14  aromatic  1.387  0.020  1.387
 2YI  C15  C14  aromatic  1.388  0.020  1.388
 2YI  C15  C17  single    1.490  0.020  1.490
 2YI  C30  C31  aromatic  1.389  0.020  1.389
 2YI  C34  C33  aromatic  1.389  0.020  1.389
 2YI  C28  C27  single    1.519  0.020  1.519
 2YI  C21  O22  double    1.223  0.020  1.223
 2YI  C17  O19  double    1.207  0.020  1.207
 2YI  C17  O18  single    1.322  0.020  1.322
 2YI  O18  C20  single    1.427  0.020  1.427
 2YI  C31  C32  aromatic  1.389  0.020  1.389
 2YI  C33  C32  aromatic  1.385  0.020  1.385
 2YI  C33  BR1  single    1.890  0.020  1.890
 2YI  C1   H1   single    0.970  0.020  1.090
 2YI  C1   H2   single    0.970  0.020  1.090
 2YI  C3   H3   single    0.930  0.020  1.080
 2YI  C6   H4   single    0.970  0.020  1.090
 2YI  C6   H5   single    0.970  0.020  1.090
 2YI  C6   H6   single    0.970  0.020  1.090
 2YI  C7   H7   single    0.970  0.020  1.090
 2YI  C7   H8   single    0.970  0.020  1.090
 2YI  C8   H9   single    0.970  0.020  1.090
 2YI  C8   H10  single    0.970  0.020  1.090
 2YI  C8   H11  single    0.970  0.020  1.090
 2YI  C12  H12  single    0.930  0.020  1.080
 2YI  C16  H13  single    0.930  0.020  1.080
 2YI  C14  H14  single    0.930  0.020  1.080
 2YI  C20  H15  single    0.970  0.020  1.090
 2YI  C20  H16  single    0.970  0.020  1.090
 2YI  C20  H17  single    0.970  0.020  1.090
 2YI  N4   H18  single    0.860  0.020  1.020
 2YI  C24  H19  single    0.970  0.020  1.090
 2YI  C24  H20  single    0.970  0.020  1.090
 2YI  C25  H21  single    0.970  0.020  1.090
 2YI  C25  H22  single    0.970  0.020  1.090
 2YI  C27  H24  single    0.970  0.020  1.090
 2YI  C27  H25  single    0.970  0.020  1.090
 2YI  C28  H26  single    0.970  0.020  1.090
 2YI  C28  H27  single    0.970  0.020  1.090
 2YI  C29  H28  single    0.970  0.020  1.090
 2YI  C29  H29  single    0.970  0.020  1.090
 2YI  C31  H30  single    0.930  0.020  1.080
 2YI  C32  H31  single    0.930  0.020  1.080
 2YI  C34  H32  single    0.930  0.020  1.080
 2YI  C35  H33  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
 2YI  C20  O18  C17  117.58  3.000
 2YI  H2   C1   H1   106.12  3.000
 2YI  H2   C1   C6   108.85  3.000
 2YI  H1   C1   C6   109.64  3.000
 2YI  H2   C1   C2   107.17  3.000
 2YI  H1   C1   C2   108.63  3.000
 2YI  C6   C1   C2   115.97  3.000
 2YI  C7   C2   C5   110.33  3.000
 2YI  C7   C2   C3   106.81  3.000
 2YI  C5   C2   C3   112.26  3.000
 2YI  C7   C2   C1   109.80  3.000
 2YI  C5   C2   C1   111.33  3.000
 2YI  C3   C2   C1   106.13  3.000
 2YI  H3   C3   O9   121.13  3.000
 2YI  H3   C3   C2   112.61  3.000
 2YI  O9   C3   C2   126.26  3.000
 2YI  O10  C5   N4   123.06  3.000
 2YI  N4   C5   C2   114.64  3.000
 2YI  O10  C5   C2   122.26  3.000
 2YI  H6   C6   H5   107.95  3.000
 2YI  H6   C6   H4   106.76  3.000
 2YI  H5   C6   H4   107.51  3.000
 2YI  H6   C6   C1   112.40  3.000
 2YI  H5   C6   C1   112.39  3.000
 2YI  H4   C6   C1   109.56  3.000
 2YI  H8   C7   H7   105.46  3.000
 2YI  H8   C7   C8   109.21  3.000
 2YI  H7   C7   C8   109.49  3.000
 2YI  H8   C7   C2   110.32  3.000
 2YI  H7   C7   C2   107.44  3.000
 2YI  C8   C7   C2   114.52  3.000
 2YI  H11  C8   H10  108.01  3.000
 2YI  H11  C8   H9   107.40  3.000
 2YI  H10  C8   H9   107.21  3.000
 2YI  H11  C8   C7   112.16  3.000
 2YI  H10  C8   C7   112.17  3.000
 2YI  H9   C8   C7   109.66  3.000
 2YI  N4   C11  C16  124.48  3.000
 2YI  C16  C11  C12  119.03  3.000
 2YI  N4   C11  C12  116.49  3.000
 2YI  H12  C12  C13  119.61  3.000
 2YI  H12  C12  C11  119.45  3.000
 2YI  C13  C12  C11  120.94  3.000
 2YI  O19  C17  C15  123.51  3.000
 2YI  O19  C17  O18  123.73  3.000
 2YI  C15  C17  O18  112.76  3.000
 2YI  H13  C16  C15  120.16  3.000
 2YI  H13  C16  C11  120.19  3.000
 2YI  C15  C16  C11  119.66  3.000
 2YI  C14  C15  C16  120.99  3.000
 2YI  C14  C15  C17  117.68  3.000
 2YI  C16  C15  C17  121.34  3.000
 2YI  H14  C14  C13  120.33  3.000
 2YI  H14  C14  C15  120.30  3.000
 2YI  C13  C14  C15  119.37  3.000
 2YI  C21  C13  C14  118.57  3.000
 2YI  C14  C13  C12  120.00  3.000
 2YI  C21  C13  C12  121.21  3.000
 2YI  H17  C20  H16  109.32  3.000
 2YI  H17  C20  H15  109.43  3.000
 2YI  H16  C20  H15  109.43  3.000
 2YI  H17  C20  O18  111.38  3.000
 2YI  H16  C20  O18  111.35  3.000
 2YI  H15  C20  O18  105.86  3.000
 2YI  N23  C21  O22  123.54  3.000
 2YI  O22  C21  C13  118.72  3.000
 2YI  N23  C21  C13  117.72  3.000
 2YI  C28  N23  C24  111.92  3.000
 2YI  C28  N23  C21  120.43  3.000
 2YI  C24  N23  C21  125.12  3.000
 2YI  H20  C24  H19  107.73  3.000
 2YI  H20  C24  C25  109.96  3.000
 2YI  H19  C24  C25  109.17  3.000
 2YI  H20  C24  N23  108.84  3.000
 2YI  H19  C24  N23  111.04  3.000
 2YI  C25  C24  N23  110.08  3.000
 2YI  H22  C25  H21  107.27  3.000
 2YI  H22  C25  N26  111.94  3.000
 2YI  H21  C25  N26  109.11  3.000
 2YI  H22  C25  C24  108.67  3.000
 2YI  H21  C25  C24  108.65  3.000
 2YI  N26  C25  C24  111.08  3.000
 2YI  C29  N26  C27  112.11  3.000
 2YI  C27  N26  C25  110.62  3.000
 2YI  C29  N26  C25  111.24  3.000
 2YI  H25  C27  H24  107.16  3.000
 2YI  H25  C27  C28  109.45  3.000
 2YI  H24  C27  C28  108.64  3.000
 2YI  H25  C27  N26  111.61  3.000
 2YI  H24  C27  N26  109.44  3.000
 2YI  C28  C27  N26  110.44  3.000
 2YI  H27  C28  H26  108.03  3.000
 2YI  H27  C28  C27  109.51  3.000
 2YI  H26  C28  C27  110.46  3.000
 2YI  H27  C28  N23  108.15  3.000
 2YI  H26  C28  N23  110.01  3.000
 2YI  C27  C28  N23  110.61  3.000
 2YI  H29  C29  H28  106.22  3.000
 2YI  H29  C29  C30  109.29  3.000
 2YI  H28  C29  C30  108.75  3.000
 2YI  H29  C29  N26  112.01  3.000
 2YI  H28  C29  N26  107.73  3.000
 2YI  C30  C29  N26  112.57  3.000
 2YI  C35  C30  C31  118.48  3.000
 2YI  C31  C30  C29  120.86  3.000
 2YI  C35  C30  C29  120.65  3.000
 2YI  H30  C31  C32  118.90  3.000
 2YI  H30  C31  C30  119.75  3.000
 2YI  C32  C31  C30  121.35  3.000
 2YI  H31  C32  C33  121.17  3.000
 2YI  H31  C32  C31  119.91  3.000
 2YI  C33  C32  C31  118.91  3.000
 2YI  BR1  C33  C34  119.48  3.000
 2YI  BR1  C33  C32  119.50  3.000
 2YI  C34  C33  C32  121.02  3.000
 2YI  H32  C34  C35  119.91  3.000
 2YI  H32  C34  C33  120.98  3.000
 2YI  C35  C34  C33  119.11  3.000
 2YI  H33  C35  C34  119.16  3.000
 2YI  H33  C35  C30  119.70  3.000
 2YI  C34  C35  C30  121.13  3.000
 2YI  H18  N4   C11  113.97  3.000
 2YI  H18  N4   C5   116.93  3.000
 2YI  C11  N4   C5   129.09  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
 2YI  CONST_01  C14  C13  C12  C11     0.00   0.0  0
 2YI  CONST_02  C14  C15  C16  C11     0.00   0.0  0
 2YI  CONST_03  C15  C16  C11  C12     0.00   0.0  0
 2YI  CONST_04  C15  C14  C13  C12     0.00   0.0  0
 2YI  CONST_05  C13  C12  C11  C16     0.00   0.0  0
 2YI  CONST_06  C13  C14  C15  C16     0.00   0.0  0
 2YI  CONST_07  C33  C34  C35  C30     0.00   0.0  0
 2YI  CONST_08  C33  C32  C31  C30     0.00   0.0  0
 2YI  CONST_09  C34  C35  C30  C31     0.00   0.0  0
 2YI  CONST_10  C34  C33  C32  C31     0.00   0.0  0
 2YI  CONST_11  C35  C30  C31  C32     0.00   0.0  0
 2YI  CONST_12  C35  C34  C33  C32     0.00   0.0  0
 2YI  CONST_13  C21  C13  C12  C11   180.00   0.0  0
 2YI  CONST_14  C17  C15  C16  C11   180.00   0.0  0
 2YI  CONST_15  C13  C14  C15  C17   180.00   0.0  0
 2YI  CONST_16  N4   C11  C16  C15   180.00   0.0  0
 2YI  CONST_17  C21  C13  C14  C15   180.00   0.0  0
 2YI  CONST_18  N4   C11  C12  C13   180.00   0.0  0
 2YI  CONST_19  C34  C35  C30  C29   180.00   0.0  0
 2YI  CONST_20  C32  C31  C30  C29   180.00   0.0  0
 2YI  CONST_21  BR1  C33  C32  C31   180.00   0.0  0
 2YI  CONST_22  BR1  C33  C34  C35   180.00   0.0  0
 2YI  CONST_24  C28  N23  C21  C13   180.00   0.0  0
 2YI  CONST_25  H13  C16  C11  C12   180.00   0.0  0
 2YI  CONST_26  H14  C14  C13  C12   180.00   0.0  0
 2YI  CONST_27  H12  C12  C11  C16   180.00   0.0  0
 2YI  CONST_28  H32  C34  C35  C30   180.00   0.0  0
 2YI  CONST_29  H31  C32  C31  C30   180.00   0.0  0
 2YI  CONST_30  H33  C35  C30  C31   180.00   0.0  0
 2YI  CONST_31  H30  C31  C32  C33   180.00   0.0  0
 2YI  CONST_33  C28  N23  C21  O22     0.00   0.0  0
 2YI  CONST_34  C12  C11  N4   C5    180.00   0.0  0
 2YI  CONST_35  C16  C11  N4   C5      0.00   0.0  0
 2YI  CONST_36  H18  N4   C11  C12     0.00   0.0  0
 2YI  CONST_37  C11  N4   C5   C2    180.00   0.0  0
 2YI  CONST_38  O10  C5   N4   C11     0.00   0.0  0
 2YI  Var_01    N26  C25  C24  N23    56.20  30.0  1
 2YI  Var_02    N26  C27  C28  N23   -56.46  30.0  1
 2YI  Var_03    C27  N26  C25  C24   -57.82  30.0  1
 2YI  Var_04    C27  C28  N23  C24    55.99  30.0  1
 2YI  Var_05    C28  N23  C24  C25   -55.51  30.0  1
 2YI  Var_06    C28  C27  N26  C25    57.63  30.0  1
 2YI  Var_07    N23  C21  C13  C12    55.95  30.0  2
 2YI  Var_08    C30  C29  N26  C25  -169.10  30.0  3
 2YI  Var_09    C35  C30  C29  N26    49.59  30.0  2
 2YI  Var_10    C16  C15  C17  O18     1.39  30.0  2
 2YI  Var_11    O9   C3   C2   C1    118.32  30.0  2
 2YI  Var_12    O10  C5   C2   C1      2.68  30.0  3
 2YI  Var_13    C8   C7   C2   C1    -66.04  30.0  3
 2YI  Var_14    C6   C1   C2   C3    -50.98  30.0  3
 2YI  Var_15    H4   C6   C1   C2   -177.06  30.0  3
 2YI  Var_16    H9   C8   C7   C2    178.97  30.0  3
 2YI  Var_17    H15  C20  O18  C17   179.37  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
 2YI  plan-1  C11  0.020
 2YI  plan-1  C12  0.020
 2YI  plan-1  C17  0.020
 2YI  plan-1  C16  0.020
 2YI  plan-1  C15  0.020
 2YI  plan-1  C14  0.020
 2YI  plan-1  C13  0.020
 2YI  plan-1  C21  0.020
 2YI  plan-1  H12  0.020
 2YI  plan-1  H13  0.020
 2YI  plan-1  H14  0.020
 2YI  plan-1  N4   0.020
 2YI  plan-2  O18  0.020
 2YI  plan-2  C17  0.020
 2YI  plan-2  C15  0.020
 2YI  plan-2  O19  0.020
 2YI  plan-3  C29  0.020
 2YI  plan-3  C30  0.020
 2YI  plan-3  C31  0.020
 2YI  plan-3  C32  0.020
 2YI  plan-3  C33  0.020
 2YI  plan-3  C34  0.020
 2YI  plan-3  C35  0.020
 2YI  plan-3  BR1  0.020
 2YI  plan-3  H30  0.020
 2YI  plan-3  H31  0.020
 2YI  plan-3  H32  0.020
 2YI  plan-3  H33  0.020
 2YI  plan-4  C13  0.020
 2YI  plan-4  C21  0.020
 2YI  plan-4  O22  0.020
 2YI  plan-4  N23  0.020
 2YI  plan-4  C24  0.020
 2YI  plan-4  C28  0.020
 2YI  plan-5  C2   0.020
 2YI  plan-5  C5   0.020
 2YI  plan-5  C11  0.020
 2YI  plan-5  O10  0.020
 2YI  plan-5  H18  0.020
 2YI  plan-5  N4   0.020
 2YI  plan-6  C2   0.020
 2YI  plan-6  C3   0.020
 2YI  plan-6  O9   0.020
 2YI  plan-6  H3   0.020

