# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 11:09:52 2021
#   Inital geometry file: a 167 line input string
#   Ligand name: (2S)-N-[(2S)-3-[1-(3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNC(=O)[C@H](CC1CCN(CC1)C(=O)c2cc(nn2C)C(C)(C)C)NC(=O)[C@@H]3CCCC(=O)N3
#
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
 U3V  U3V  (2S)-N-[(2S)-3-[1-(3-tert-butyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-1-(methylamino)-1-oxopropan-2-yl]-6-oxopiperidine-2-carboxamide  ligand  72  34  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_U3V
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
 U3V  C19  C  CR15  0  -0.541  13.9634   -7.3985  19.7091
 U3V  C17  C  CR5   0   0.302  12.7313   -7.2979  20.3188
 U3V  C18  C  CR5   0   0.341  14.7961   -7.9975  20.6709
 U3V  C12  C  C     0   0.508  12.8146   -7.6773   7.8735
 U3V  C16  C  C     0   0.496  11.4792   -6.6286  19.8794
 U3V  C8   C  C     0   0.545  10.3898   -8.1256  13.0348
 U3V  C13  C  CH2   0  -0.556  11.3356   -7.6552   7.5583
 U3V  C14  C  CH2   0  -0.465  10.4338   -7.1012   8.6540
 U3V  C15  C  CH2   0  -0.452  11.0613   -5.8623   9.2697
 U3V  C3   C  CH2   0  -0.416  10.2542   -5.6844  16.7138
 U3V  C4   C  CH2   0  -0.427  11.8548   -7.5830  16.4590
 U3V  C1   C  CH2   0  -0.317   9.8814   -6.2112  18.0928
 U3V  C2   C  CH2   0  -0.318  11.4236   -8.0617  17.8374
 U3V  C11  C  CH1   0  -0.232  12.4444   -6.1944   9.8302
 U3V  C5   C  CH1   0  -0.267  10.7335   -6.7965  15.7807
 U3V  C21  C  CH3   0  -0.628  17.0624   -7.0215  20.7931
 U3V  C22  C  CH3   0  -0.641  16.5710   -8.8387  19.1521
 U3V  C23  C  CH3   0  -0.636  16.6794   -9.3581  21.5915
 U3V  C9   C  CH3   0  -0.514   9.4157  -10.3376  13.3338
 U3V  C6   C  CH2   0  -0.466  11.1457   -6.1980  14.4405
 U3V  C7   C  CH1   0  -0.149  11.5672   -7.2055  13.3689
 U3V  C20  C  CT    0  -0.187  16.2654   -8.3118  20.5566
 U3V  N6   N  N     0  -0.299  14.1108   -8.2411  21.7757
 U3V  N5   N  NR5   0  -0.314  12.8739   -7.8102  21.5582
 U3V  N4   N  NH1   0  -0.600  13.2580   -6.8318   8.8272
 U3V  N1   N  NT    0  -0.447  10.9982   -6.9458  18.6660
 U3V  N2   N  NH1   0  -0.648  11.9593   -6.4754  12.1871
 U3V  O4   O  O     0  -0.490  10.9615   -5.7992  20.6194
 U3V  O1   O  O     0  -0.489   9.4264   -7.7097  12.4096
 U3V  H26  H  HCR5  0   0.271  14.2194   -7.0732  18.7137
 U3V  H21  H  HCH2  0   0.269  11.2377   -7.0369   6.6594
 U3V  H20  H  HCH2  0   0.269  11.0386   -8.6635   7.2683
 U3V  H23  H  HCH2  0   0.252   9.4573   -6.8587   8.2332
 U3V  H22  H  HCH2  0   0.243  10.2598   -7.8563   9.4230
 U3V  H25  H  HCH2  0   0.256  11.1736   -5.0804   8.5146
 U3V  H24  H  HCH2  0   0.257  10.4318   -5.4552  10.0614
 U3V  H5   H  HCH2  0   0.228  11.0397   -4.9290  16.8213
 U3V  H6   H  HCH2  0   0.245   9.3846   -5.1814  16.2840
 U3V  H7   H  HCH2  0   0.240  12.1388   -8.4594  15.8725
 U3V  H8   H  HCH2  0   0.232  12.7503   -6.9578  16.5446
 U3V  H2   H  HCH2  0   0.269   9.6015   -5.3951  18.7535
 U3V  H1   H  HCH2  0   0.242   9.0195   -6.8834  18.0188
 U3V  H4   H  HCH2  0   0.251  10.5728   -8.7446  17.7323
 U3V  H3   H  HCH2  0   0.279  12.2168   -8.6220  18.3231
 U3V  H18  H  HCH1  0   0.296  12.9409   -5.2680  10.1305
 U3V  H9   H  HCH1  0   0.236   9.8916   -7.4834  15.6245
 U3V  H28  H  HCH3  0   0.227  16.8701   -6.6165  21.7880
 U3V  H27  H  HCH3  0   0.226  18.1344   -7.2127  20.7072
 U3V  H29  H  HCH3  0   0.227  16.8023   -6.2532  20.0626
 U3V  H32  H  HCH3  0   0.229  15.9964   -9.7387  18.9257
 U3V  H31  H  HCH3  0   0.226  16.3473   -8.0968  18.3833
 U3V  H30  H  HCH3  0   0.230  17.6308   -9.0857  19.0652
 U3V  H33  H  HCH3  0   0.228  16.4929   -9.0164  22.6096
 U3V  H35  H  HCH3  0   0.224  16.1399  -10.2962  21.4498
 U3V  H34  H  HCH3  0   0.225  17.7465   -9.5687  21.4981
 U3V  H16  H  HCH3  0   0.251   9.6966  -11.2533  13.8457
 U3V  H17  H  HCH3  0   0.240   8.4716   -9.9872  13.7499
 U3V  H15  H  HCH3  0   0.238   9.2625  -10.5659  12.2781
 U3V  H11  H  HCH2  0   0.252  11.9769   -5.5038  14.6016
 U3V  H10  H  HCH2  0   0.249  10.3148   -5.6070  14.0436
 U3V  H12  H  HCH1  0   0.269  12.4197   -7.7882  13.7306
 U3V  H19  H  HNH1  0   0.392  14.2479   -6.8833   9.0221
 U3V  H13  H  HNH1  0   0.407  11.8112   -5.4782  12.1730
 U3V  C24  C  CH3   0  -0.517  11.8904   -7.9079  22.6130
 U3V  N3   N  NH1   0  -0.620  10.4660   -9.3662  13.5260
 U3V  C10  C  C     0   0.569  12.3014   -7.1037  11.0527
 U3V  O3   O  O     0  -0.506  13.5893   -8.3649   7.2212
 U3V  O2   O  O     0  -0.475  12.4532   -8.3119  10.9874
 U3V  H36  H  HCH3  0   0.263  12.1443   -8.7586  23.2384
 U3V  H38  H  HCH3  0   0.256  11.8793   -7.0059  23.2223
 U3V  H37  H  HCH3  0   0.258  10.8999   -8.0651  22.1970
 U3V  H14  H  HNH1  0   0.405  11.3305   -9.6796  13.9331

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
 U3V  O3   C12  double    1.224  0.020  1.224
 U3V  C13  C12  single    1.512  0.020  1.512
 U3V  C13  C14  single    1.523  0.020  1.523
 U3V  C12  N4   single    1.349  0.020  1.349
 U3V  N4   C11  single    1.440  0.020  1.440
 U3V  C14  C15  single    1.519  0.020  1.519
 U3V  C15  C11  single    1.529  0.020  1.529
 U3V  C11  C10  single    1.530  0.020  1.530
 U3V  O2   C10  double    1.219  0.020  1.219
 U3V  C10  N2   single    1.341  0.020  1.341
 U3V  N2   C7   single    1.443  0.020  1.443
 U3V  O1   C8   double    1.221  0.020  1.221
 U3V  C8   C7   single    1.531  0.020  1.531
 U3V  C8   N3   single    1.336  0.020  1.336
 U3V  C7   C6   single    1.530  0.020  1.530
 U3V  C9   N3   single    1.444  0.020  1.444
 U3V  C6   C5   single    1.524  0.020  1.524
 U3V  C5   C4   single    1.528  0.020  1.528
 U3V  C5   C3   single    1.529  0.020  1.529
 U3V  C4   C2   single    1.522  0.020  1.522
 U3V  C3   C1   single    1.522  0.020  1.522
 U3V  C2   N1   single    1.454  0.020  1.454
 U3V  C1   N1   single    1.454  0.020  1.454
 U3V  N1   C16  single    1.343  0.020  1.343
 U3V  C22  C20  single    1.531  0.020  1.531
 U3V  C19  C17  aromatic  1.378  0.020  1.378
 U3V  C19  C18  aromatic  1.406  0.020  1.406
 U3V  C16  C17  single    1.486  0.020  1.486
 U3V  C16  O4   double    1.226  0.020  1.226
 U3V  C17  N5   aromatic  1.349  0.020  1.349
 U3V  C20  C21  single    1.535  0.020  1.535
 U3V  C20  C18  single    1.507  0.020  1.507
 U3V  C20  C23  single    1.529  0.020  1.529
 U3V  C18  N6   aromatic  1.323  0.020  1.323
 U3V  N5   N6   aromatic  1.328  0.020  1.328
 U3V  N5   C24  single    1.446  0.020  1.446
 U3V  C19  H26  single    0.930  0.020  1.080
 U3V  C13  H21  single    0.970  0.020  1.090
 U3V  C13  H20  single    0.970  0.020  1.090
 U3V  C14  H23  single    0.970  0.020  1.090
 U3V  C14  H22  single    0.970  0.020  1.090
 U3V  C15  H25  single    0.970  0.020  1.090
 U3V  C15  H24  single    0.970  0.020  1.090
 U3V  C3   H5   single    0.970  0.020  1.090
 U3V  C3   H6   single    0.970  0.020  1.090
 U3V  C4   H7   single    0.970  0.020  1.090
 U3V  C4   H8   single    0.970  0.020  1.090
 U3V  C1   H2   single    0.970  0.020  1.090
 U3V  C1   H1   single    0.970  0.020  1.090
 U3V  C2   H4   single    0.970  0.020  1.090
 U3V  C2   H3   single    0.970  0.020  1.090
 U3V  C11  H18  single    0.970  0.020  1.090
 U3V  C5   H9   single    0.970  0.020  1.090
 U3V  C21  H28  single    0.970  0.020  1.090
 U3V  C21  H27  single    0.970  0.020  1.090
 U3V  C21  H29  single    0.970  0.020  1.090
 U3V  C22  H32  single    0.970  0.020  1.090
 U3V  C22  H31  single    0.970  0.020  1.090
 U3V  C22  H30  single    0.970  0.020  1.090
 U3V  C23  H33  single    0.970  0.020  1.090
 U3V  C23  H35  single    0.970  0.020  1.090
 U3V  C23  H34  single    0.970  0.020  1.090
 U3V  C24  H36  single    0.970  0.020  1.090
 U3V  C24  H38  single    0.970  0.020  1.090
 U3V  C24  H37  single    0.970  0.020  1.090
 U3V  C9   H16  single    0.970  0.020  1.090
 U3V  C9   H17  single    0.970  0.020  1.090
 U3V  C9   H15  single    0.970  0.020  1.090
 U3V  C6   H11  single    0.970  0.020  1.090
 U3V  C6   H10  single    0.970  0.020  1.090
 U3V  C7   H12  single    0.970  0.020  1.090
 U3V  N4   H19  single    0.890  0.020  1.040
 U3V  N2   H13  single    0.860  0.020  1.020
 U3V  N3   H14  single    0.860  0.020  1.020

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
 U3V  H26  C19  C18  128.28  3.000
 U3V  H26  C19  C17  126.77  3.000
 U3V  C18  C19  C17  104.95  3.000
 U3V  N5   C17  C16  122.13  3.000
 U3V  N5   C17  C19  106.51  3.000
 U3V  C16  C17  C19  130.93  3.000
 U3V  N6   C18  C20  122.01  3.000
 U3V  N6   C18  C19  110.05  3.000
 U3V  C20  C18  C19  127.91  3.000
 U3V  O3   C12  N4   121.37  3.000
 U3V  N4   C12  C13  117.36  3.000
 U3V  O3   C12  C13  121.07  3.000
 U3V  O4   C16  N1   123.62  3.000
 U3V  O4   C16  C17  118.81  3.000
 U3V  N1   C16  C17  117.55  3.000
 U3V  O1   C8   N3   123.31  3.000
 U3V  N3   C8   C7   115.71  3.000
 U3V  O1   C8   C7   120.90  3.000
 U3V  H20  C13  H21  106.23  3.000
 U3V  H20  C13  C14  111.49  3.000
 U3V  H21  C13  C14  109.39  3.000
 U3V  H20  C13  C12  107.95  3.000
 U3V  H21  C13  C12  105.47  3.000
 U3V  C14  C13  C12  115.74  3.000
 U3V  H22  C14  H23  106.43  3.000
 U3V  H22  C14  C15  110.14  3.000
 U3V  H23  C14  C15  110.17  3.000
 U3V  H22  C14  C13  110.46  3.000
 U3V  H23  C14  C13  109.48  3.000
 U3V  C15  C14  C13  110.09  3.000
 U3V  H24  C15  H25  107.09  3.000
 U3V  H24  C15  C11  109.71  3.000
 U3V  H25  C15  C11  108.41  3.000
 U3V  H24  C15  C14  111.12  3.000
 U3V  H25  C15  C14  110.24  3.000
 U3V  C11  C15  C14  110.19  3.000
 U3V  H6   C3   H5   106.97  3.000
 U3V  H6   C3   C5   110.14  3.000
 U3V  H5   C3   C5   109.68  3.000
 U3V  H6   C3   C1   108.70  3.000
 U3V  H5   C3   C1   108.99  3.000
 U3V  C5   C3   C1   112.21  3.000
 U3V  H8   C4   H7   106.70  3.000
 U3V  H8   C4   C5   109.92  3.000
 U3V  H7   C4   C5   111.43  3.000
 U3V  H8   C4   C2   109.91  3.000
 U3V  H7   C4   C2   107.92  3.000
 U3V  C5   C4   C2   110.86  3.000
 U3V  H1   C1   H2   107.41  3.000
 U3V  H1   C1   N1   108.71  3.000
 U3V  H2   C1   N1   109.72  3.000
 U3V  H1   C1   C3   110.11  3.000
 U3V  H2   C1   C3   110.73  3.000
 U3V  N1   C1   C3   110.10  3.000
 U3V  H3   C2   H4   106.77  3.000
 U3V  H3   C2   N1   110.79  3.000
 U3V  H4   C2   N1   107.81  3.000
 U3V  H3   C2   C4   111.13  3.000
 U3V  H4   C2   C4   109.22  3.000
 U3V  N1   C2   C4   110.96  3.000
 U3V  H18  C11  N4   108.05  3.000
 U3V  H18  C11  C15  109.12  3.000
 U3V  N4   C11  C15  110.60  3.000
 U3V  H18  C11  C10  109.06  3.000
 U3V  C15  C11  C10  109.72  3.000
 U3V  N4   C11  C10  110.25  3.000
 U3V  H9   C5   C6   109.15  3.000
 U3V  H9   C5   C4   107.69  3.000
 U3V  C6   C5   C4   113.19  3.000
 U3V  H9   C5   C3   107.55  3.000
 U3V  C4   C5   C3   109.48  3.000
 U3V  C6   C5   C3   109.62  3.000
 U3V  H29  C21  H27  107.72  3.000
 U3V  H29  C21  H28  107.87  3.000
 U3V  H27  C21  H28  108.04  3.000
 U3V  H29  C21  C20  111.40  3.000
 U3V  H27  C21  C20  110.51  3.000
 U3V  H28  C21  C20  111.16  3.000
 U3V  H30  C22  H31  107.26  3.000
 U3V  H30  C22  H32  107.94  3.000
 U3V  H31  C22  H32  107.85  3.000
 U3V  H30  C22  C20  110.16  3.000
 U3V  H31  C22  C20  111.80  3.000
 U3V  H32  C22  C20  111.65  3.000
 U3V  H34  C23  H35  107.84  3.000
 U3V  H34  C23  H33  107.91  3.000
 U3V  H35  C23  H33  107.83  3.000
 U3V  H34  C23  C20  109.80  3.000
 U3V  H35  C23  C20  111.51  3.000
 U3V  H33  C23  C20  111.80  3.000
 U3V  H15  C9   H17  108.38  3.000
 U3V  H15  C9   H16  108.42  3.000
 U3V  H17  C9   H16  108.37  3.000
 U3V  H15  C9   N3   111.83  3.000
 U3V  H17  C9   N3   111.29  3.000
 U3V  H16  C9   N3   108.45  3.000
 U3V  H10  C6   H11  106.70  3.000
 U3V  H10  C6   C7   108.10  3.000
 U3V  H11  C6   C7   108.15  3.000
 U3V  H10  C6   C5   109.00  3.000
 U3V  H11  C6   C5   108.96  3.000
 U3V  C7   C6   C5   115.57  3.000
 U3V  H12  C7   N2   109.17  3.000
 U3V  H12  C7   C6   109.49  3.000
 U3V  N2   C7   C6   108.37  3.000
 U3V  H12  C7   C8   110.57  3.000
 U3V  C6   C7   C8   109.68  3.000
 U3V  N2   C7   C8   109.53  3.000
 U3V  C23  C20  C22  109.36  3.000
 U3V  C23  C20  C21  109.29  3.000
 U3V  C22  C20  C21  109.09  3.000
 U3V  C23  C20  C18  110.82  3.000
 U3V  C21  C20  C18  108.62  3.000
 U3V  C22  C20  C18  109.64  3.000
 U3V  N5   N6   C18  106.62  3.000
 U3V  N6   N5   C24  119.50  3.000
 U3V  C24  N5   C17  128.63  3.000
 U3V  N6   N5   C17  111.86  3.000
 U3V  H19  N4   C11  116.22  3.000
 U3V  H19  N4   C12  115.24  3.000
 U3V  C11  N4   C12  125.72  3.000
 U3V  C2   N1   C1   112.82  3.000
 U3V  C1   N1   C16  120.78  3.000
 U3V  C2   N1   C16  126.26  3.000
 U3V  H13  N2   C7   118.16  3.000
 U3V  H13  N2   C10  119.27  3.000
 U3V  C7   N2   C10  121.66  3.000
 U3V  H37  C24  H38  108.97  3.000
 U3V  H37  C24  H36  108.70  3.000
 U3V  H38  C24  H36  109.21  3.000
 U3V  H37  C24  N5   110.54  3.000
 U3V  H38  C24  N5   111.06  3.000
 U3V  H36  C24  N5   108.31  3.000
 U3V  H14  N3   C9   118.01  3.000
 U3V  H14  N3   C8   119.15  3.000
 U3V  C9   N3   C8   122.29  3.000
 U3V  O2   C10  N2   122.77  3.000
 U3V  N2   C10  C11  114.91  3.000
 U3V  O2   C10  C11  122.29  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
 U3V  CONST_01  N6   N5   C17  C19     0.00   0.0  0
 U3V  CONST_02  N5   N6   C18  C19     0.00   0.0  0
 U3V  CONST_03  N6   C18  C19  C17     0.00   0.0  0
 U3V  CONST_04  C18  N6   N5   C17     0.00   0.0  0
 U3V  CONST_05  N5   C17  C19  C18     0.00   0.0  0
 U3V  CONST_07  C24  N5   C17  C19   180.00   0.0  0
 U3V  CONST_08  C20  C18  C19  C17   180.00   0.0  0
 U3V  CONST_09  C16  C17  C19  C18   180.00   0.0  0
 U3V  CONST_10  C24  N5   N6   C18   180.00   0.0  0
 U3V  CONST_11  N6   N5   C17  C16   180.00   0.0  0
 U3V  CONST_12  N5   N6   C18  C20   180.00   0.0  0
 U3V  CONST_13  C2   N1   C16  C17     0.00   0.0  0
 U3V  CONST_14  C1   N1   C16  C17   180.00   0.0  0
 U3V  CONST_15  O3   C12  N4   C11   180.00   0.0  0
 U3V  CONST_16  H26  C19  C18  N6    180.00   0.0  0
 U3V  CONST_17  H19  N4   C12  C13   180.00   0.0  0
 U3V  CONST_18  O4   C16  N1   C1      0.00   0.0  0
 U3V  CONST_19  O4   C16  N1   C2    180.00   0.0  0
 U3V  CONST_20  C7   N2   C10  C11   180.00   0.0  0
 U3V  CONST_21  H13  N2   C10  C11     0.00   0.0  0
 U3V  CONST_22  O1   C8   N3   C9      0.00   0.0  0
 U3V  CONST_23  C7   C8   N3   C9    180.00   0.0  0
 U3V  CONST_24  O2   C10  N2   C7      0.00   0.0  0
 U3V  CONST_25  H14  N3   C8   C7      0.00   0.0  0
 U3V  Var_01    C15  C14  C13  C12    42.30  30.0  1
 U3V  Var_02    C11  C15  C14  C13   -57.82  30.0  1
 U3V  Var_03    N4   C12  C13  C14   -22.12  30.0  1
 U3V  Var_04    C2   N1   C1   C3    -58.24  30.0  1
 U3V  Var_05    C1   N1   C2   C4     59.48  30.0  1
 U3V  Var_06    N1   C2   C4   C5    -56.31  30.0  1
 U3V  Var_07    N1   C1   C3   C5     55.10  30.0  1
 U3V  Var_08    N1   C16  C17  C19    53.36  30.0  3
 U3V  Var_09    C22  C20  C18  C19   -40.02  30.0  2
 U3V  Var_10    H36  C24  N5   C17   152.11  30.0  2
 U3V  Var_11    H32  C22  C20  C18   -59.10  30.0  3
 U3V  Var_12    H28  C21  C20  C18    60.61  30.0  3
 U3V  Var_13    H33  C23  C20  C18   -59.91  30.0  3
 U3V  Var_14    H16  C9   N3   C8   -178.46  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
 U3V  chir_01  C11  N4  C15  C10  negativ
 U3V  chir_02  C5   C6  C4   C3   negativ
 U3V  chir_03  C7   N2  C8   C6   positiv

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
 U3V  plan-1  C19  0.020
 U3V  plan-1  C17  0.020
 U3V  plan-1  C18  0.020
 U3V  plan-1  C16  0.020
 U3V  plan-1  C20  0.020
 U3V  plan-1  N6   0.020
 U3V  plan-1  N5   0.020
 U3V  plan-1  H26  0.020
 U3V  plan-1  C24  0.020
 U3V  plan-2  C17  0.020
 U3V  plan-2  C16  0.020
 U3V  plan-2  C1   0.020
 U3V  plan-2  C2   0.020
 U3V  plan-2  N1   0.020
 U3V  plan-2  O4   0.020
 U3V  plan-3  C8   0.020
 U3V  plan-3  C9   0.020
 U3V  plan-3  C7   0.020
 U3V  plan-3  O1   0.020
 U3V  plan-3  N3   0.020
 U3V  plan-3  H14  0.020
 U3V  plan-4  C11  0.020
 U3V  plan-4  C7   0.020
 U3V  plan-4  N2   0.020
 U3V  plan-4  H13  0.020
 U3V  plan-4  C10  0.020
 U3V  plan-4  O2   0.020
 U3V  plan-5  C12  0.020
 U3V  plan-5  C13  0.020
 U3V  plan-5  C11  0.020
 U3V  plan-5  N4   0.020
 U3V  plan-5  H19  0.020
 U3V  plan-5  O3   0.020

