# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 17:04:06 2020
#   Inital geometry file: a 151 line input string
#   Ligand name: 3-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-yl-phenyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4cnc5ccccc5c4
#
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
 5ML  5ML  3-methyl-~{N}-[2-(4-methylpiperazin-1-yl)-5-quinolin-3-yl-phenyl]benzamide  ligand  61  33  .  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_5ML
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
 5ML  C4   C  CH2   0  -0.283   3.7608   3.3302   1.0111
 5ML  C5   C  CR6   0   0.221   0.5636   1.7522  -0.0697
 5ML  C6   C  CR6   0   0.363   0.2809   0.3745  -0.0093
 5ML  N1   N  NT    0  -0.540   1.9261   2.1336  -0.0247
 5ML  C7   C  C     0   0.530   1.5034  -1.7883   0.0311
 5ML  C8   C  CR6   0  -0.021   2.8758  -2.3240   0.2823
 5ML  N2   N  NH1   0  -0.761   1.3952  -0.4439   0.1409
 5ML  C9   C  CR16  0  -0.323   3.8110  -1.6618   1.0745
 5ML  C10  C  CR16  0  -0.223   5.0660  -2.2195   1.2698
 5ML  C11  C  CR16  0  -0.291   5.3946  -3.4282   0.6764
 5ML  C12  C  CR6   0   0.117   4.4697  -4.1117  -0.1127
 5ML  N3   N  N     0  -0.424  -5.0211  -1.3213  -0.9383
 5ML  C13  C  CH3   0  -0.723   4.8200  -5.4330  -0.7313
 5ML  C14  C  CR16  0  -0.323   3.2125  -3.5480  -0.2928
 5ML  C15  C  CR16  0  -0.391  -1.0374  -0.0661  -0.0546
 5ML  O    O  O     0  -0.463   0.5757  -2.5222  -0.2675
 5ML  C16  C  CR6   0   0.100  -2.0844   0.8514  -0.1571
 5ML  C19  C  CR6   0   0.010  -3.4788   0.3783  -0.1946
 5ML  C27  C  CR16  0  -0.254  -4.5046   1.0739   0.3939
 5ML  C26  C  CR66  0   0.100  -5.8228   0.5805   0.3274
 5ML  C25  C  CR16  0  -0.312  -6.9197   1.2495   0.9169
 5ML  C24  C  CR16  0  -0.254  -8.1781   0.7204   0.8272
 5ML  C23  C  CR16  0  -0.259  -8.3917  -0.4985   0.1483
 5ML  C22  C  CR16  0  -0.290  -7.3466  -1.1673  -0.4301
 5ML  C21  C  CR66  0   0.200  -6.0376  -0.6423  -0.3539
 5ML  C20  C  CR16  0  -0.119  -3.8167  -0.8310  -0.8583
 5ML  C17  C  CR16  0  -0.334  -1.7983   2.2134  -0.2124
 5ML  C18  C  CR16  0  -0.264  -0.4846   2.6528  -0.1684
 5ML  C2   C  CH2   0  -0.306   2.5209   2.3490  -1.3401
 5ML  C1   C  CH2   0  -0.284   4.0242   2.4921  -1.2040
 5ML  C3   C  CH2   0  -0.293   2.2533   3.2164   0.8897
 5ML  N    N  NT    0  -0.412   4.3616   3.5600  -0.2862
 5ML  C    C  CH3   0  -0.518   5.7905   3.7489  -0.1901
 5ML  H1   H  HCH2  0   0.242   4.0004   4.1675   1.6707
 5ML  H2   H  HCH2  0   0.191   4.1547   2.4161   1.4913
 5ML  H3   H  HNH1  0   0.407   2.2327   0.1124   0.2844
 5ML  H4   H  HCR6  0   0.253   3.5736  -0.7289   1.5708
 5ML  H5   H  HCR6  0   0.265   5.7886  -1.7076   1.8912
 5ML  H6   H  HCR6  0   0.257   6.3818  -3.8479   0.8298
 5ML  H7   H  HCH3  0   0.252   4.7854  -6.2311   0.0126
 5ML  H8   H  HCH3  0   0.247   4.1278  -5.6984  -1.5291
 5ML  H9   H  HCH3  0   0.248   5.8278  -5.4236  -1.1464
 5ML  H10  H  HCR6  0   0.254   2.4840  -4.0648  -0.9055
 5ML  H11  H  HCR6  0   0.274  -1.2515  -1.1203   0.0246
 5ML  H12  H  HCR6  0   0.268  -4.3145   1.9962   0.9308
 5ML  H13  H  HCR6  0   0.263  -6.7485   2.1833   1.4384
 5ML  H14  H  HCR6  0   0.265  -9.0168   1.2343   1.2778
 5ML  H15  H  HCR6  0   0.265  -9.3929  -0.9042   0.0859
 5ML  H16  H  HCR6  0   0.263  -7.5015  -2.1024  -0.9529
 5ML  H17  H  HCR6  0   0.260  -3.0348  -1.3951  -1.3583
 5ML  H18  H  HCR6  0   0.258  -2.5963   2.9367  -0.3167
 5ML  H19  H  HCR6  0   0.262  -0.2778   3.7142  -0.2239
 5ML  H20  H  HCH2  0   0.254   2.2995   1.4943  -1.9821
 5ML  H21  H  HCH2  0   0.224   2.1014   3.2431  -1.8246
 5ML  H22  H  HCH2  0   0.188   4.4502   1.5240  -0.8816
 5ML  H23  H  HCH2  0   0.243   4.4494   2.7159  -2.1854
 5ML  H24  H  HCH2  0   0.252   1.8249   2.9965   1.8684
 5ML  H25  H  HCH2  0   0.211   1.8455   4.1811   0.5548
 5ML  H27  H  HCH3  0   0.193   6.3207   2.8645   0.1969
 5ML  H28  H  HCH3  0   0.234   6.2037   3.9799  -1.1731
 5ML  H29  H  HCH3  0   0.234   6.0131   4.5861   0.4731

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
 5ML  C    N    single    1.445  0.020  1.445
 5ML  N    C4   single    1.448  0.020  1.448
 5ML  N    C1   single    1.448  0.020  1.448
 5ML  C4   C3   single    1.517  0.020  1.517
 5ML  C1   C2   single    1.516  0.020  1.516
 5ML  C3   N1   single    1.454  0.020  1.454
 5ML  C13  C12  single    1.500  0.020  1.500
 5ML  C2   N1   single    1.460  0.020  1.460
 5ML  N1   C5   single    1.416  0.020  1.416
 5ML  C11  C12  aromatic  1.395  0.020  1.395
 5ML  C11  C10  aromatic  1.386  0.020  1.386
 5ML  C12  C14  aromatic  1.390  0.020  1.390
 5ML  C10  C9   aromatic  1.387  0.020  1.387
 5ML  C14  C8   aromatic  1.394  0.020  1.394
 5ML  C9   C8   aromatic  1.393  0.020  1.393
 5ML  C5   C18  aromatic  1.385  0.020  1.385
 5ML  C5   C6   aromatic  1.408  0.020  1.408
 5ML  C8   C7   single    1.494  0.020  1.494
 5ML  N2   C7   single    1.353  0.020  1.353
 5ML  N2   C6   single    1.391  0.020  1.391
 5ML  C18  C17  aromatic  1.386  0.020  1.386
 5ML  C7   O    double    1.220  0.020  1.220
 5ML  C6   C15  aromatic  1.391  0.020  1.391
 5ML  C17  C16  aromatic  1.393  0.020  1.393
 5ML  C15  C16  aromatic  1.396  0.020  1.396
 5ML  C16  C19  single    1.473  0.020  1.473
 5ML  C19  C20  aromatic  1.420  0.020  1.420
 5ML  C19  C27  aromatic  1.372  0.020  1.372
 5ML  C20  N3   aromatic  1.303  0.020  1.303
 5ML  C27  C26  aromatic  1.409  0.020  1.409
 5ML  N3   C21  aromatic  1.355  0.020  1.355
 5ML  C26  C21  aromatic  1.416  0.020  1.416
 5ML  C26  C25  aromatic  1.414  0.020  1.414
 5ML  C21  C22  aromatic  1.412  0.020  1.412
 5ML  C25  C24  aromatic  1.368  0.020  1.368
 5ML  C22  C23  aromatic  1.369  0.020  1.369
 5ML  C24  C23  aromatic  1.411  0.020  1.411
 5ML  C4   H1   single    0.970  0.020  1.090
 5ML  C4   H2   single    0.970  0.020  1.090
 5ML  N2   H3   single    0.860  0.020  1.020
 5ML  C9   H4   single    0.930  0.020  1.080
 5ML  C10  H5   single    0.930  0.020  1.080
 5ML  C11  H6   single    0.930  0.020  1.080
 5ML  C13  H7   single    0.970  0.020  1.090
 5ML  C13  H8   single    0.970  0.020  1.090
 5ML  C13  H9   single    0.970  0.020  1.090
 5ML  C14  H10  single    0.930  0.020  1.080
 5ML  C15  H11  single    0.930  0.020  1.080
 5ML  C27  H12  single    0.930  0.020  1.080
 5ML  C25  H13  single    0.930  0.020  1.080
 5ML  C24  H14  single    0.930  0.020  1.080
 5ML  C23  H15  single    0.930  0.020  1.080
 5ML  C22  H16  single    0.930  0.020  1.080
 5ML  C20  H17  single    0.930  0.020  1.080
 5ML  C17  H18  single    0.930  0.020  1.080
 5ML  C18  H19  single    0.930  0.020  1.080
 5ML  C2   H20  single    0.970  0.020  1.090
 5ML  C2   H21  single    0.970  0.020  1.090
 5ML  C1   H22  single    0.970  0.020  1.090
 5ML  C1   H23  single    0.970  0.020  1.090
 5ML  C3   H24  single    0.970  0.020  1.090
 5ML  C3   H25  single    0.970  0.020  1.090
 5ML  C    H27  single    0.970  0.020  1.090
 5ML  C    H28  single    0.970  0.020  1.090
 5ML  C    H29  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
 5ML  H2   C4   H1   107.07  3.000
 5ML  H2   C4   N    111.88  3.000
 5ML  H1   C4   N    109.16  3.000
 5ML  H2   C4   C3   109.08  3.000
 5ML  H1   C4   C3   108.89  3.000
 5ML  N    C4   C3   110.65  3.000
 5ML  C18  C5   N1   123.73  3.000
 5ML  C18  C5   C6   119.16  3.000
 5ML  N1   C5   C6   117.10  3.000
 5ML  C15  C6   N2   125.21  3.000
 5ML  C15  C6   C5   119.93  3.000
 5ML  N2   C6   C5   114.82  3.000
 5ML  C3   N1   C2   111.41  3.000
 5ML  C2   N1   C5   113.78  3.000
 5ML  C3   N1   C5   115.92  3.000
 5ML  O    C7   N2   123.83  3.000
 5ML  O    C7   C8   121.59  3.000
 5ML  N2   C7   C8   114.58  3.000
 5ML  C14  C8   C9   119.34  3.000
 5ML  C9   C8   C7   122.80  3.000
 5ML  C14  C8   C7   117.86  3.000
 5ML  H3   N2   C7   119.33  3.000
 5ML  H3   N2   C6   110.70  3.000
 5ML  C7   N2   C6   129.79  3.000
 5ML  H4   C9   C10  118.69  3.000
 5ML  H4   C9   C8   121.52  3.000
 5ML  C10  C9   C8   119.76  3.000
 5ML  H5   C10  C11  120.02  3.000
 5ML  H5   C10  C9   119.66  3.000
 5ML  C11  C10  C9   120.32  3.000
 5ML  H6   C11  C12  119.63  3.000
 5ML  H6   C11  C10  119.55  3.000
 5ML  C12  C11  C10  120.82  3.000
 5ML  C14  C12  C13  121.00  3.000
 5ML  C14  C12  C11  118.33  3.000
 5ML  C13  C12  C11  120.67  3.000
 5ML  C20  N3   C21  118.59  3.000
 5ML  H9   C13  H8   108.10  3.000
 5ML  H9   C13  H7   107.16  3.000
 5ML  H8   C13  H7   107.51  3.000
 5ML  H9   C13  C12  111.43  3.000
 5ML  H8   C13  C12  111.61  3.000
 5ML  H7   C13  C12  110.83  3.000
 5ML  H10  C14  C12  119.23  3.000
 5ML  H10  C14  C8   119.34  3.000
 5ML  C12  C14  C8   121.42  3.000
 5ML  H11  C15  C16  119.93  3.000
 5ML  H11  C15  C6   119.69  3.000
 5ML  C16  C15  C6   120.34  3.000
 5ML  C17  C16  C19  120.50  3.000
 5ML  C19  C16  C15  120.06  3.000
 5ML  C17  C16  C15  119.44  3.000
 5ML  C20  C19  C27  117.01  3.000
 5ML  C27  C19  C16  122.28  3.000
 5ML  C20  C19  C16  120.71  3.000
 5ML  H12  C27  C26  119.04  3.000
 5ML  H12  C27  C19  120.84  3.000
 5ML  C26  C27  C19  120.11  3.000
 5ML  C21  C26  C25  119.44  3.000
 5ML  C25  C26  C27  122.72  3.000
 5ML  C21  C26  C27  117.83  3.000
 5ML  H13  C25  C24  120.69  3.000
 5ML  H13  C25  C26  119.09  3.000
 5ML  C24  C25  C26  120.22  3.000
 5ML  H14  C24  C23  119.55  3.000
 5ML  H14  C24  C25  120.13  3.000
 5ML  C23  C24  C25  120.32  3.000
 5ML  H15  C23  C22  119.92  3.000
 5ML  H15  C23  C24  119.44  3.000
 5ML  C22  C23  C24  120.64  3.000
 5ML  H16  C22  C21  118.67  3.000
 5ML  H16  C22  C23  121.12  3.000
 5ML  C21  C22  C23  120.21  3.000
 5ML  C22  C21  C26  119.17  3.000
 5ML  C22  C21  N3   119.07  3.000
 5ML  C26  C21  N3   121.76  3.000
 5ML  H17  C20  C19  119.08  3.000
 5ML  H17  C20  N3   116.22  3.000
 5ML  C19  C20  N3   124.69  3.000
 5ML  H18  C17  C18  119.35  3.000
 5ML  H18  C17  C16  120.40  3.000
 5ML  C18  C17  C16  120.24  3.000
 5ML  H19  C18  C17  119.36  3.000
 5ML  H19  C18  C5   119.76  3.000
 5ML  C17  C18  C5   120.88  3.000
 5ML  H21  C2   H20  107.46  3.000
 5ML  H21  C2   C1   109.93  3.000
 5ML  H20  C2   C1   109.13  3.000
 5ML  H21  C2   N1   111.19  3.000
 5ML  H20  C2   N1   109.38  3.000
 5ML  C1   C2   N1   109.70  3.000
 5ML  H23  C1   H22  106.94  3.000
 5ML  H23  C1   N    109.12  3.000
 5ML  H22  C1   N    111.79  3.000
 5ML  H23  C1   C2   108.93  3.000
 5ML  H22  C1   C2   109.00  3.000
 5ML  N    C1   C2   110.94  3.000
 5ML  H25  C3   H24  107.72  3.000
 5ML  H25  C3   N1   112.22  3.000
 5ML  H24  C3   N1   109.01  3.000
 5ML  H25  C3   C4   109.10  3.000
 5ML  H24  C3   C4   109.50  3.000
 5ML  N1   C3   C4   109.26  3.000
 5ML  C    N    C1   111.66  3.000
 5ML  C1   N    C4   110.74  3.000
 5ML  C    N    C4   111.81  3.000
 5ML  H29  C    H28  107.93  3.000
 5ML  H29  C    H27  107.72  3.000
 5ML  H28  C    H27  107.72  3.000
 5ML  H29  C    N    110.04  3.000
 5ML  H28  C    N    110.03  3.000
 5ML  H27  C    N    113.24  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
 5ML  CONST_01  C16  C17  C18  C5      0.00   0.0  0
 5ML  CONST_02  C16  C15  C6   C5      0.00   0.0  0
 5ML  CONST_03  C17  C18  C5   C6      0.00   0.0  0
 5ML  CONST_04  C17  C16  C15  C6      0.00   0.0  0
 5ML  CONST_05  C19  C16  C15  C6    180.00   0.0  0
 5ML  CONST_06  C11  C12  C14  C8      0.00   0.0  0
 5ML  CONST_07  C11  C10  C9   C8      0.00   0.0  0
 5ML  CONST_08  C12  C11  C10  C9      0.00   0.0  0
 5ML  CONST_09  C12  C14  C8   C9      0.00   0.0  0
 5ML  CONST_10  C14  C12  C11  C10     0.00   0.0  0
 5ML  CONST_11  C14  C8   C9   C10     0.00   0.0  0
 5ML  CONST_12  C16  C19  C20  N3    180.00   0.0  0
 5ML  CONST_13  C27  C19  C20  N3      0.00   0.0  0
 5ML  CONST_14  C27  C26  C21  N3      0.00   0.0  0
 5ML  CONST_15  C25  C26  C21  N3    180.00   0.0  0
 5ML  CONST_16  C23  C22  C21  N3    180.00   0.0  0
 5ML  CONST_17  C18  C5   C6   C15     0.00   0.0  0
 5ML  CONST_18  C18  C17  C16  C15     0.00   0.0  0
 5ML  CONST_21  C26  C27  C19  C16   180.00   0.0  0
 5ML  CONST_22  C18  C17  C16  C19   180.00   0.0  0
 5ML  CONST_23  C21  N3   C20  C19     0.00   0.0  0
 5ML  CONST_24  C21  C26  C27  C19     0.00   0.0  0
 5ML  CONST_25  C25  C26  C27  C19   180.00   0.0  0
 5ML  CONST_27  C22  C21  C26  C27   180.00   0.0  0
 5ML  CONST_28  C24  C25  C26  C27   180.00   0.0  0
 5ML  CONST_29  C20  C19  C27  C26     0.00   0.0  0
 5ML  CONST_30  C20  N3   C21  C26     0.00   0.0  0
 5ML  CONST_31  C23  C22  C21  C26     0.00   0.0  0
 5ML  CONST_32  C23  C24  C25  C26     0.00   0.0  0
 5ML  CONST_33  C22  C21  C26  C25     0.00   0.0  0
 5ML  CONST_34  C22  C23  C24  C25     0.00   0.0  0
 5ML  CONST_35  C21  C26  C25  C24     0.00   0.0  0
 5ML  CONST_36  C21  C22  C23  C24     0.00   0.0  0
 5ML  CONST_37  C20  N3   C21  C22   180.00   0.0  0
 5ML  CONST_39  C17  C18  C5   N1    180.00   0.0  0
 5ML  CONST_40  C15  C6   C5   N1    180.00   0.0  0
 5ML  CONST_41  N2   C6   C5   N1      0.00   0.0  0
 5ML  CONST_42  C12  C14  C8   C7    180.00   0.0  0
 5ML  CONST_43  C10  C9   C8   C7    180.00   0.0  0
 5ML  CONST_44  C13  C12  C14  C8    180.00   0.0  0
 5ML  CONST_45  C18  C5   C6   N2    180.00   0.0  0
 5ML  CONST_46  C16  C15  C6   N2    180.00   0.0  0
 5ML  CONST_47  C13  C12  C11  C10   180.00   0.0  0
 5ML  CONST_48  H18  C17  C18  C5    180.00   0.0  0
 5ML  CONST_49  H11  C15  C6   C5    180.00   0.0  0
 5ML  CONST_50  H19  C18  C5   C6    180.00   0.0  0
 5ML  CONST_51  H5   C10  C9   C8    180.00   0.0  0
 5ML  CONST_52  H6   C11  C10  C9    180.00   0.0  0
 5ML  CONST_53  H10  C14  C8   C9    180.00   0.0  0
 5ML  CONST_54  H4   C9   C10  C11   180.00   0.0  0
 5ML  CONST_55  H16  C22  C21  N3      0.00   0.0  0
 5ML  CONST_56  H17  C20  C19  C16     0.00   0.0  0
 5ML  CONST_57  H12  C27  C19  C16     0.00   0.0  0
 5ML  CONST_58  H13  C25  C26  C27     0.00   0.0  0
 5ML  CONST_59  H14  C24  C25  C26   180.00   0.0  0
 5ML  CONST_60  H15  C23  C24  C25   180.00   0.0  0
 5ML  CONST_61  C8   C7   N2   C6    180.00   0.0  0
 5ML  CONST_62  C7   N2   C6   C5    180.00   0.0  0
 5ML  CONST_63  C15  C6   N2   C7      0.00   0.0  0
 5ML  CONST_64  H3   N2   C6   C5      0.00   0.0  0
 5ML  CONST_65  O    C7   N2   C6      0.00   0.0  0
 5ML  Var_01    C2   C1   N    C4     57.25  30.0  1
 5ML  Var_02    C2   N1   C3   C4    -58.11  30.0  1
 5ML  Var_03    C1   C2   N1   C5   -169.34  30.0  1
 5ML  Var_04    C3   N1   C5   C6   -133.16  30.0  2
 5ML  Var_05    N    C4   C3   N1     58.01  30.0  1
 5ML  Var_06    N    C1   C2   N1    -56.29  30.0  1
 5ML  Var_07    C3   C4   N    C1    -58.10  30.0  1
 5ML  Var_08    C14  C8   C7   N2   -155.39  30.0  2
 5ML  Var_09    H27  C    N    C4     62.86  30.0  3
 5ML  Var_10    H7   C13  C12  C11    76.51  30.0  2

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
 5ML  plan-1  C5   0.020
 5ML  plan-1  C6   0.020
 5ML  plan-1  N1   0.020
 5ML  plan-1  N2   0.020
 5ML  plan-1  C15  0.020
 5ML  plan-1  C16  0.020
 5ML  plan-1  C19  0.020
 5ML  plan-1  C17  0.020
 5ML  plan-1  C18  0.020
 5ML  plan-1  H11  0.020
 5ML  plan-1  H18  0.020
 5ML  plan-1  H19  0.020
 5ML  plan-2  C7   0.020
 5ML  plan-2  C8   0.020
 5ML  plan-2  C9   0.020
 5ML  plan-2  C10  0.020
 5ML  plan-2  C11  0.020
 5ML  plan-2  C12  0.020
 5ML  plan-2  C13  0.020
 5ML  plan-2  C14  0.020
 5ML  plan-2  H4   0.020
 5ML  plan-2  H5   0.020
 5ML  plan-2  H6   0.020
 5ML  plan-2  H10  0.020
 5ML  plan-3  N3   0.020
 5ML  plan-3  C16  0.020
 5ML  plan-3  C19  0.020
 5ML  plan-3  C27  0.020
 5ML  plan-3  C26  0.020
 5ML  plan-3  C25  0.020
 5ML  plan-3  C24  0.020
 5ML  plan-3  C23  0.020
 5ML  plan-3  C22  0.020
 5ML  plan-3  C21  0.020
 5ML  plan-3  C20  0.020
 5ML  plan-3  H12  0.020
 5ML  plan-3  H13  0.020
 5ML  plan-3  H14  0.020
 5ML  plan-3  H15  0.020
 5ML  plan-3  H16  0.020
 5ML  plan-3  H17  0.020
 5ML  plan-4  C6   0.020
 5ML  plan-4  C7   0.020
 5ML  plan-4  C8   0.020
 5ML  plan-4  N2   0.020
 5ML  plan-4  O    0.020
 5ML  plan-4  H3   0.020

