# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 08:11:51 2020
#   Inital geometry file: a 159 line input string
#   Ligand name: ~{tert}-butyl ~{N}-methyl-~{N}-[[4-[4-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)piperidin-1-yl]phenyl]methyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(Cc1ccc(cc1)N2CCC(CC2)CCC(=O)N3CCCC3)C(=O)OC(C)(C)C
#
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
 5TG  5TG  '~{tert}-butyl ~{N}-methyl-~{N}-[[4-[4-(3-oxidanylidene-3-pyrrolidin-1-yl-propyl)piperidin-1-yl]phenyl]methyl]carbamate'  ligand  70  31  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5TG
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
 5TG  N    N  NR5   0  -0.477   7.8488   0.8926   0.0691
 5TG  C    C  CH2   0  -0.258   9.2764   0.9319  -0.2302
 5TG  O2   O  O     0  -0.515   7.6544  -1.2901  -0.4083
 5TG  C4   C  C     0   0.574   7.1328  -0.2362  -0.0573
 5TG  C3   C  CH2   0  -0.270   7.3345   2.1889   0.4989
 5TG  C2   C  CH2   0  -0.473   8.5999   2.9908   0.7806
 5TG  C1   C  CH2   0  -0.484   9.5985   2.4222  -0.2220
 5TG  C5   C  CH2   0  -0.606   5.6547  -0.1308   0.2587
 5TG  C6   C  CH2   0  -0.396   4.8829  -1.4085  -0.0309
 5TG  C7   C  CH1   0  -0.241   3.4161  -1.3360   0.3831
 5TG  C11  C  CH2   0  -0.417   2.7353  -2.6879   0.2015
 5TG  C10  C  CH2   0  -0.309   1.2657  -2.6549   0.5893
 5TG  N1   N  NT    0  -0.505   0.5525  -1.6303  -0.1499
 5TG  C9   C  CH2   0  -0.297   1.1500  -0.3085   0.0115
 5TG  C8   C  CH2   0  -0.431   2.6152  -0.2937  -0.3903
 5TG  C12  C  CR6   0   0.348  -0.8420  -1.6848  -0.1358
 5TG  C17  C  CR16  0  -0.347  -1.5571  -2.5788   0.6659
 5TG  C16  C  CR16  0  -0.298  -2.9468  -2.6197   0.6255
 5TG  C15  C  CR6   0   0.108  -3.6777  -1.7749  -0.1941
 5TG  C14  C  CR16  0  -0.284  -2.9664  -0.8814  -0.9971
 5TG  C13  C  CR16  0  -0.314  -1.5868  -0.8387  -0.9763
 5TG  C18  C  CH2   0  -0.414  -5.1839  -1.7969  -0.2026
 5TG  H1   H  HCH2  0   0.233   9.8449   0.3967   0.5361
 5TG  H2   H  HCH2  0   0.243   9.4920   0.4607  -1.1896
 5TG  H3   H  HCH2  0   0.239   6.7411   2.6571  -0.2931
 5TG  H4   H  HCH2  0   0.252   6.6991   2.0997   1.3808
 5TG  H5   H  HCH2  0   0.251   8.4388   4.0625   0.6708
 5TG  H6   H  HCH2  0   0.239   8.9397   2.8053   1.8019
 5TG  H7   H  HCH2  0   0.251  10.6363   2.6177   0.0443
 5TG  H8   H  HCH2  0   0.237   9.4220   2.8497  -1.2116
 5TG  H9   H  HCH2  0   0.263   5.5421   0.1387   1.3152
 5TG  H10  H  HCH2  0   0.264   5.2333   0.7110  -0.2983
 5TG  H11  H  HCH2  0   0.217   4.9441  -1.6474  -1.0973
 5TG  H12  H  HCH2  0   0.228   5.3517  -2.2433   0.4964
 5TG  H13  H  HCH1  0   0.211   3.3718  -1.0742   1.4499
 5TG  H14  H  HCH2  0   0.216   2.8228  -2.9997  -0.8450
 5TG  H15  H  HCH2  0   0.234   3.2362  -3.4521   0.8014
 5TG  H16  H  HCH2  0   0.247   0.8228  -3.6268   0.3657
 5TG  H17  H  HCH2  0   0.204   1.1769  -2.5033   1.6773
 5TG  H18  H  HCH2  0   0.252   0.6076   0.4165  -0.5920
 5TG  H19  H  HCH2  0   0.208   1.0583   0.0215   1.0587
 5TG  H20  H  HCH2  0   0.238   2.9969   0.7145  -0.2146
 5TG  H21  H  HCH2  0   0.217   2.7039  -0.4884  -1.4649
 5TG  H22  H  HCR6  0   0.262  -1.0473  -3.2473   1.3458
 5TG  H23  H  HCR6  0   0.244  -3.4638  -3.3267   1.2655
 5TG  H24  H  HCR6  0   0.247  -3.5007  -0.2166  -1.6668
 5TG  H25  H  HCR6  0   0.257  -1.0773  -0.1530  -1.6416
 5TG  H26  H  HCH2  0   0.271  -5.5605  -1.8915  -1.2191
 5TG  H27  H  HCH2  0   0.261  -5.5415  -2.6692   0.3497
 5TG  N2   N  NT    0  -0.472  -5.7639  -0.6090   0.4000
 5TG  C20  C  C     0   0.782  -6.2509   0.3769  -0.3906
 5TG  C19  C  CH3   0  -0.513  -5.5529  -0.4264   1.8234
 5TG  O3   O  O2    0  -0.495  -6.6001   1.4347   0.3370
 5TG  C22  C  CT    0   0.196  -7.2128   2.6206  -0.2315
 5TG  O1   O  O     0  -0.532  -6.3597   0.2951  -1.6010
 5TG  C21  C  CH3   0  -0.673  -8.5554   2.2896  -0.8714
 5TG  C23  C  CH3   0  -0.654  -7.4282   3.5084   0.9891
 5TG  C24  C  CH3   0  -0.678  -6.2688   3.3131  -1.2067
 5TG  H28  H  HCH3  0   0.236  -4.7449   0.2739   2.0430
 5TG  H29  H  HCH3  0   0.251  -6.4557  -0.0809   2.3225
 5TG  H30  H  HCH3  0   0.242  -5.2851  -1.3882   2.2563
 5TG  H31  H  HCH3  0   0.233  -9.2025   1.7621  -0.1685
 5TG  H32  H  HCH3  0   0.232  -9.0580   3.2162  -1.1517
 5TG  H33  H  HCH3  0   0.246  -8.4512   1.6866  -1.7702
 5TG  H34  H  HCH3  0   0.235  -6.4800   3.7572   1.4684
 5TG  H35  H  HCH3  0   0.226  -7.9061   4.4412   0.6907
 5TG  H36  H  HCH3  0   0.238  -8.0709   3.0221   1.7244
 5TG  H37  H  HCH3  0   0.249  -6.1080   2.7365  -2.1142
 5TG  H38  H  HCH3  0   0.235  -6.6956   4.2754  -1.4918
 5TG  H39  H  HCH3  0   0.237  -5.3025   3.5085  -0.7385

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
 5TG  C9   N1   single    1.460  0.020  1.460
 5TG  C9   C8   single    1.519  0.020  1.519
 5TG  C17  C16  aromatic  1.391  0.020  1.391
 5TG  C17  C12  aromatic  1.398  0.020  1.398
 5TG  C16  C15  aromatic  1.385  0.020  1.385
 5TG  N1   C12  single    1.396  0.020  1.396
 5TG  N1   C10  single    1.451  0.020  1.451
 5TG  C12  C13  aromatic  1.406  0.020  1.406
 5TG  C15  C18  single    1.506  0.020  1.506
 5TG  C15  C14  aromatic  1.396  0.020  1.396
 5TG  C8   C7   single    1.525  0.020  1.525
 5TG  C13  C14  aromatic  1.380  0.020  1.380
 5TG  C10  C11  single    1.520  0.020  1.520
 5TG  C7   C11  single    1.525  0.020  1.525
 5TG  C7   C6   single    1.526  0.020  1.526
 5TG  C3   C2   single    1.524  0.020  1.524
 5TG  C3   N    single    1.459  0.020  1.459
 5TG  C2   C1   single    1.525  0.020  1.525
 5TG  C5   C6   single    1.521  0.020  1.521
 5TG  C5   C4   single    1.515  0.020  1.515
 5TG  N    C4   single    1.343  0.020  1.343
 5TG  N    C    single    1.459  0.020  1.459
 5TG  C1   C    single    1.525  0.020  1.525
 5TG  C4   O2   double    1.227  0.020  1.227
 5TG  C    H1   single    0.970  0.020  1.090
 5TG  C    H2   single    0.970  0.020  1.090
 5TG  C3   H3   single    0.970  0.020  1.090
 5TG  C3   H4   single    0.970  0.020  1.090
 5TG  C2   H5   single    0.970  0.020  1.090
 5TG  C2   H6   single    0.970  0.020  1.090
 5TG  C1   H7   single    0.970  0.020  1.090
 5TG  C1   H8   single    0.970  0.020  1.090
 5TG  C5   H9   single    0.970  0.020  1.090
 5TG  C5   H10  single    0.970  0.020  1.090
 5TG  C6   H11  single    0.970  0.020  1.090
 5TG  C6   H12  single    0.970  0.020  1.090
 5TG  C7   H13  single    0.970  0.020  1.090
 5TG  C11  H14  single    0.970  0.020  1.090
 5TG  C11  H15  single    0.970  0.020  1.090
 5TG  C10  H16  single    0.970  0.020  1.090
 5TG  C10  H17  single    0.970  0.020  1.090
 5TG  C9   H18  single    0.970  0.020  1.090
 5TG  C9   H19  single    0.970  0.020  1.090
 5TG  C8   H20  single    0.970  0.020  1.090
 5TG  C8   H21  single    0.970  0.020  1.090
 5TG  C17  H22  single    0.930  0.020  1.080
 5TG  C16  H23  single    0.930  0.020  1.080
 5TG  C14  H24  single    0.930  0.020  1.080
 5TG  C13  H25  single    0.930  0.020  1.080
 5TG  C18  H26  single    0.970  0.020  1.090
 5TG  C18  H27  single    0.970  0.020  1.090
 5TG  C18  N2   single    1.453  0.020  1.453
 5TG  N2   C20  single    1.354  0.020  1.354
 5TG  N2   C19  single    1.451  0.020  1.451
 5TG  C20  O3   single    1.330  0.020  1.330
 5TG  O3   C22  single    1.451  0.020  1.451
 5TG  C20  O1   double    1.218  0.020  1.218
 5TG  C22  C21  single    1.524  0.020  1.524
 5TG  C22  C23  single    1.525  0.020  1.525
 5TG  C22  C24  single    1.524  0.020  1.524
 5TG  C19  H28  single    0.970  0.020  1.090
 5TG  C19  H29  single    0.970  0.020  1.090
 5TG  C19  H30  single    0.970  0.020  1.090
 5TG  C21  H31  single    0.970  0.020  1.090
 5TG  C21  H32  single    0.970  0.020  1.090
 5TG  C21  H33  single    0.970  0.020  1.090
 5TG  C23  H34  single    0.970  0.020  1.090
 5TG  C23  H35  single    0.970  0.020  1.090
 5TG  C23  H36  single    0.970  0.020  1.090
 5TG  C24  H37  single    0.970  0.020  1.090
 5TG  C24  H38  single    0.970  0.020  1.090
 5TG  C24  H39  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
 5TG  C3   N    C4   125.92  3.000
 5TG  C4   N    C    121.67  3.000
 5TG  C3   N    C    112.41  3.000
 5TG  H2   C    H1   107.59  3.000
 5TG  H2   C    C1   112.67  3.000
 5TG  H1   C    C1   111.39  3.000
 5TG  H2   C    N    111.24  3.000
 5TG  H1   C    N    110.58  3.000
 5TG  C1   C    N    103.41  3.000
 5TG  C5   C4   O2   122.28  3.000
 5TG  O2   C4   N    121.49  3.000
 5TG  C5   C4   N    116.24  3.000
 5TG  H4   C3   H3   107.70  3.000
 5TG  H4   C3   C2   112.16  3.000
 5TG  H3   C3   C2   111.02  3.000
 5TG  H4   C3   N    111.76  3.000
 5TG  H3   C3   N    110.97  3.000
 5TG  C2   C3   N    103.25  3.000
 5TG  H6   C2   H5   107.90  3.000
 5TG  H6   C2   C1   110.35  3.000
 5TG  H5   C2   C1   113.41  3.000
 5TG  H6   C2   C3   109.98  3.000
 5TG  H5   C2   C3   112.10  3.000
 5TG  C1   C2   C3   103.06  3.000
 5TG  H8   C1   H7   107.77  3.000
 5TG  H8   C1   C2   110.12  3.000
 5TG  H7   C1   C2   113.34  3.000
 5TG  H8   C1   C    110.09  3.000
 5TG  H7   C1   C    112.21  3.000
 5TG  C2   C1   C    103.28  3.000
 5TG  H10  C5   H9   105.19  3.000
 5TG  H10  C5   C6   110.74  3.000
 5TG  H9   C5   C6   109.76  3.000
 5TG  H10  C5   C4   108.85  3.000
 5TG  H9   C5   C4   108.57  3.000
 5TG  C6   C5   C4   113.39  3.000
 5TG  H12  C6   H11  106.22  3.000
 5TG  H12  C6   C7   108.52  3.000
 5TG  H11  C6   C7   109.17  3.000
 5TG  H12  C6   C5   109.40  3.000
 5TG  H11  C6   C5   109.91  3.000
 5TG  C7   C6   C5   113.35  3.000
 5TG  H13  C7   C8   107.95  3.000
 5TG  H13  C7   C11  107.99  3.000
 5TG  C8   C7   C11  108.13  3.000
 5TG  H13  C7   C6   108.26  3.000
 5TG  C11  C7   C6   110.78  3.000
 5TG  C8   C7   C6   113.56  3.000
 5TG  H15  C11  H14  106.78  3.000
 5TG  H15  C11  C10  108.55  3.000
 5TG  H14  C11  C10  109.09  3.000
 5TG  H15  C11  C7   110.48  3.000
 5TG  H14  C11  C7   109.30  3.000
 5TG  C10  C11  C7   112.46  3.000
 5TG  H17  C10  H16  106.98  3.000
 5TG  H17  C10  N1   111.49  3.000
 5TG  H16  C10  N1   108.98  3.000
 5TG  H17  C10  C11  109.43  3.000
 5TG  H16  C10  C11  108.71  3.000
 5TG  N1   C10  C11  111.14  3.000
 5TG  C12  N1   C9   116.31  3.000
 5TG  C12  N1   C10  117.29  3.000
 5TG  C9   N1   C10  112.46  3.000
 5TG  H19  C9   H18  106.63  3.000
 5TG  H19  C9   C8   109.19  3.000
 5TG  H18  C9   C8   109.12  3.000
 5TG  H19  C9   N1   110.02  3.000
 5TG  H18  C9   N1   109.75  3.000
 5TG  C8   C9   N1   111.98  3.000
 5TG  H21  C8   H20  107.07  3.000
 5TG  H21  C8   C9   109.61  3.000
 5TG  H20  C8   C9   107.67  3.000
 5TG  H21  C8   C7   109.47  3.000
 5TG  H20  C8   C7   111.45  3.000
 5TG  C9   C8   C7   111.45  3.000
 5TG  C13  C12  C17  117.18  3.000
 5TG  C13  C12  N1   119.98  3.000
 5TG  C17  C12  N1   122.82  3.000
 5TG  H22  C17  C16  118.12  3.000
 5TG  H22  C17  C12  120.99  3.000
 5TG  C16  C17  C12  120.89  3.000
 5TG  H23  C16  C15  119.66  3.000
 5TG  H23  C16  C17  118.57  3.000
 5TG  C15  C16  C17  121.76  3.000
 5TG  C18  C15  C14  121.03  3.000
 5TG  C14  C15  C16  117.49  3.000
 5TG  C18  C15  C16  121.46  3.000
 5TG  H24  C14  C13  118.86  3.000
 5TG  H24  C14  C15  119.77  3.000
 5TG  C13  C14  C15  121.35  3.000
 5TG  H25  C13  C14  118.73  3.000
 5TG  H25  C13  C12  119.94  3.000
 5TG  C14  C13  C12  121.31  3.000
 5TG  N2   C18  H27  108.21  3.000
 5TG  N2   C18  H26  108.68  3.000
 5TG  H27  C18  H26  106.83  3.000
 5TG  N2   C18  C15  112.64  3.000
 5TG  H27  C18  C15  109.64  3.000
 5TG  H26  C18  C15  110.65  3.000
 5TG  C19  N2   C20  122.24  3.000
 5TG  C19  N2   C18  116.86  3.000
 5TG  C20  N2   C18  119.78  3.000
 5TG  O1   C20  O3   124.99  3.000
 5TG  O1   C20  N2   124.28  3.000
 5TG  O3   C20  N2   110.73  3.000
 5TG  H30  C19  H29  107.61  3.000
 5TG  H30  C19  H28  107.75  3.000
 5TG  H29  C19  H28  108.56  3.000
 5TG  H30  C19  N2   108.36  3.000
 5TG  H29  C19  N2   111.68  3.000
 5TG  H28  C19  N2   112.69  3.000
 5TG  C22  O3   C20  123.12  3.000
 5TG  C24  C22  C23  109.59  3.000
 5TG  C24  C22  C21  112.08  3.000
 5TG  C23  C22  C21  109.77  3.000
 5TG  C24  C22  O3   111.14  3.000
 5TG  C23  C22  O3   102.82  3.000
 5TG  C21  C22  O3   111.05  3.000
 5TG  H33  C21  H32  107.63  3.000
 5TG  H33  C21  H31  108.73  3.000
 5TG  H32  C21  H31  107.63  3.000
 5TG  H33  C21  C22  112.53  3.000
 5TG  H32  C21  C22  109.23  3.000
 5TG  H31  C21  C22  110.91  3.000
 5TG  H36  C23  H35  107.93  3.000
 5TG  H36  C23  H34  108.51  3.000
 5TG  H35  C23  H34  107.83  3.000
 5TG  H36  C23  C22  111.30  3.000
 5TG  H35  C23  C22  109.94  3.000
 5TG  H34  C23  C22  111.20  3.000
 5TG  H39  C24  H38  107.50  3.000
 5TG  H39  C24  H37  108.79  3.000
 5TG  H38  C24  H37  107.92  3.000
 5TG  H39  C24  C22  110.81  3.000
 5TG  H38  C24  C22  109.01  3.000
 5TG  H37  C24  C22  112.63  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
 5TG  CONST_01  C15  C16  C17  C12     0.00   0.0  0
 5TG  CONST_02  C15  C14  C13  C12     0.00   0.0  0
 5TG  CONST_03  C14  C15  C16  C17     0.00   0.0  0
 5TG  CONST_04  C14  C13  C12  C17     0.00   0.0  0
 5TG  CONST_05  C13  C12  C17  C16     0.00   0.0  0
 5TG  CONST_06  C13  C14  C15  C16     0.00   0.0  0
 5TG  CONST_07  C16  C17  C12  N1    180.00   0.0  0
 5TG  CONST_08  C14  C13  C12  N1    180.00   0.0  0
 5TG  CONST_09  C18  C15  C16  C17   180.00   0.0  0
 5TG  CONST_10  C18  C15  C14  C13   180.00   0.0  0
 5TG  CONST_11  H22  C17  C12  N1      0.00   0.0  0
 5TG  CONST_12  H25  C13  C12  N1      0.00   0.0  0
 5TG  CONST_13  H23  C16  C17  C12   180.00   0.0  0
 5TG  CONST_14  H24  C14  C13  C12   180.00   0.0  0
 5TG  CONST_15  C5   C4   N    C     180.00   0.0  0
 5TG  CONST_16  O2   C4   N    C       0.00   0.0  0
 5TG  CONST_17  C3   N    C4   O2    180.00   0.0  0
 5TG  CONST_18  C5   C4   N    C3      0.00   0.0  0
 5TG  Var_01    C1   C2   C3   N      31.63  30.0  1
 5TG  Var_02    C2   C1   C    N      30.15  30.0  1
 5TG  Var_03    C2   C3   N    C     -13.28  30.0  1
 5TG  Var_04    C3   C2   C1   C     -38.46  30.0  1
 5TG  Var_05    C1   C    N    C3    -10.64  30.0  1
 5TG  Var_06    N1   C9   C8   C7    -55.83  30.0  1
 5TG  Var_07    N1   C10  C11  C7     55.86  30.0  1
 5TG  Var_08    C9   N1   C10  C11   -55.72  30.0  1
 5TG  Var_09    C8   C9   N1   C10    56.31  30.0  1
 5TG  Var_10    C17  C12  N1   C10     7.20  30.0  2
 5TG  Var_11    N2   C18  C15  C16   109.51  30.0  2
 5TG  Var_12    C6   C5   C4   N     174.54  30.0  1
 5TG  Var_13    C7   C6   C5   C4    175.76  30.0  3
 5TG  Var_14    C20  N2   C18  C15   101.60  30.0  3
 5TG  Var_15    O3   C20  N2   C18  -173.10  30.0  2
 5TG  Var_16    C21  C22  O3   C20    61.97  30.0  3
 5TG  Var_17    H28  C19  N2   C18    99.67  30.0  3
 5TG  Var_18    H31  C21  C22  O3     52.95  30.0  3
 5TG  Var_19    H34  C23  C22  O3     61.56  30.0  3
 5TG  Var_20    H37  C24  C22  O3     69.06  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
 5TG  chir_01  C7  C8  C11  C6  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
 5TG  plan-1  N    0.020
 5TG  plan-1  C    0.020
 5TG  plan-1  O2   0.020
 5TG  plan-1  C4   0.020
 5TG  plan-1  C3   0.020
 5TG  plan-1  C5   0.020
 5TG  plan-2  N1   0.020
 5TG  plan-2  C12  0.020
 5TG  plan-2  C17  0.020
 5TG  plan-2  C16  0.020
 5TG  plan-2  C15  0.020
 5TG  plan-2  C14  0.020
 5TG  plan-2  C13  0.020
 5TG  plan-2  C18  0.020
 5TG  plan-2  H22  0.020
 5TG  plan-2  H23  0.020
 5TG  plan-2  H24  0.020
 5TG  plan-2  H25  0.020
 5TG  plan-3  N2   0.020
 5TG  plan-3  C20  0.020
 5TG  plan-3  O3   0.020
 5TG  plan-3  O1   0.020

