# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 13:53:44 2020
#   Inital geometry file: a 156 line input string
#   Ligand name: 4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-[(4-methoxyphenyl)amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(Nc2cc(ccc2NC(=O)c3cccc(CC4CCCCC4)n3)C(O)=O)cc1
#
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
 8M4  8M4  '4-{[6-(cyclohexylmethyl)pyridine-2-carbonyl]amino}-3-[(4-methoxyphenyl)amino]benzoic acid'  ligand  63  34  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_8M4
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
 8M4  C11   C  CR6   0   0.274   4.1742  -0.3111  -1.4660
 8M4  C13   C  CH1   0  -0.226   4.6438  -1.3749   0.8062
 8M4  C14   C  CH2   0  -0.416   5.1562  -2.6586   1.4592
 8M4  C17   C  CH2   0  -0.429   5.3215  -0.0919   2.8750
 8M4  C19   C  CR16  0  -0.341   4.8570   0.2602  -2.5410
 8M4  C21   C  CR16  0  -0.309   3.0367   1.7782  -2.8345
 8M4  O01   O  OH1   0  -0.593  -4.0436   3.4965   3.3140
 8M4  C03   C  CR6   0  -0.068  -2.8536   2.1324   1.8210
 8M4  C04   C  CR16  0  -0.313  -1.6915   2.8625   2.0549
 8M4  C05   C  CR16  0  -0.249  -0.5292   2.4849   1.4027
 8M4  C06   C  CR6   0   0.254  -0.5143   1.4154   0.5248
 8M4  N07   N  NH1   0  -0.768   0.6850   1.0475  -0.1250
 8M4  C09   C  CR6   0   0.111   2.4392   1.1635  -1.7463
 8M4  N10   N  N     0  -0.461   2.9886   0.1500  -1.0883
 8M4  C12   C  CH2   0  -0.487   4.7420  -1.4812  -0.7150
 8M4  C15   C  CH2   0  -0.432   5.0780  -2.5929   2.9809
 8M4  C16   C  CH2   0  -0.430   5.8249  -1.3781   3.5215
 8M4  C18   C  CH2   0  -0.418   5.4000  -0.1648   1.3526
 8M4  C20   C  CR16  0  -0.140   4.2801   1.3100  -3.2329
 8M4  O22   O  O     0  -0.453   0.4869   2.5235  -1.8340
 8M4  C23   C  CR6   0   0.360  -1.6875   0.6812   0.2666
 8M4  N24   N  NH1   0  -0.781  -1.6365  -0.3625  -0.6229
 8M4  C25   C  CR6   0   0.295  -2.7105  -1.1912  -0.9789
 8M4  C26   C  CR16  0  -0.292  -3.8996  -0.6646  -1.4883
 8M4  C27   C  CR16  0  -0.338  -4.9398  -1.4965  -1.8536
 8M4  C28   C  CR6   0   0.372  -4.8113  -2.8836  -1.7522
 8M4  O29   O  O2    0  -0.472  -5.8770  -3.6141  -2.1367
 8M4  C30   C  CH3   0  -0.436  -5.7971  -5.0211  -2.0357
 8M4  C31   C  CR16  0  -0.377  -3.6179  -3.4174  -1.2757
 8M4  C32   C  CR16  0  -0.302  -2.5880  -2.5710  -0.8814
 8M4  C33   C  CR16  0  -0.361  -2.8494   1.0527   0.9461
 8M4  O34   O  O     0  -0.437  -5.1631   1.8431   2.3256
 8M4  H1    H  HCH1  0   0.218   3.5859  -1.2599   1.0724
 8M4  H141  H  HCH2  0   0.225   4.5884  -3.5170   1.0874
 8M4  H2    H  HCH2  0   0.205   6.1980  -2.8234   1.1580
 8M4  H3    H  HCH2  0   0.208   4.2813   0.0811   3.1730
 8M4  H171  H  HCH2  0   0.225   5.8931   0.7653   3.2395
 8M4  H191  H  HCR6  0   0.272   5.8292  -0.1209  -2.8241
 8M4  H211  H  HCR6  0   0.274   2.5531   2.5977  -3.3463
 8M4  H4    H  HOH1  0   0.488  -4.8999   3.6629   3.7352
 8M4  H041  H  HCR6  0   0.264  -1.6752   3.7058   2.7293
 8M4  H051  H  HCR6  0   0.268   0.3910   3.0280   1.5755
 8M4  H071  H  HNH1  0   0.415   1.3030   0.3581   0.2863
 8M4  H121  H  HCH2  0   0.258   4.2137  -2.3842  -1.0422
 8M4  H122  H  HCH2  0   0.239   5.7863  -1.6201  -1.0092
 8M4  H5    H  HCH2  0   0.208   4.0271  -2.5375   3.2860
 8M4  H151  H  HCH2  0   0.225   5.4790  -3.5109   3.4176
 8M4  H6    H  HCH2  0   0.207   6.8949  -1.4906   3.3138
 8M4  H161  H  HCH2  0   0.225   5.7235  -1.3229   4.6083
 8M4  H181  H  HCH2  0   0.204   6.4510  -0.2308   1.0443
 8M4  H7    H  HCH2  0   0.230   5.0072   0.7578   0.9175
 8M4  H201  H  HCR6  0   0.278   4.7947   1.7632  -4.0696
 8M4  H241  H  HNH1  0   0.393  -0.7165  -0.7266  -0.8139
 8M4  H261  H  HCR6  0   0.277  -4.0137   0.4055  -1.6087
 8M4  H271  H  HCR6  0   0.266  -5.8582  -1.0729  -2.2402
 8M4  H302  H  HCH3  0   0.227  -5.6356  -5.3490  -1.0052
 8M4  H301  H  HCH3  0   0.259  -6.7511  -5.4120  -2.3805
 8M4  H303  H  HCH3  0   0.227  -5.0017  -5.4320  -2.6632
 8M4  H311  H  HCR6  0   0.281  -3.4695  -4.4850  -1.1876
 8M4  H321  H  HCR6  0   0.267  -1.6738  -3.0020  -0.4916
 8M4  H331  H  HCR6  0   0.280  -3.7630   0.4945   0.7989
 8M4  C08   C  C     0   0.518   1.1082   1.6512  -1.2542
 8M4  C02   C  C     0   0.537  -4.1373   2.4576   2.4968

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
 8M4  O34  C02   double    1.208  0.020  1.208
 8M4  O01  C02   single    1.325  0.020  1.325
 8M4  C02  C03   single    1.487  0.020  1.487
 8M4  C03  C04   aromatic  1.392  0.020  1.392
 8M4  C03  C33   aromatic  1.390  0.020  1.390
 8M4  C04  C05   aromatic  1.385  0.020  1.385
 8M4  C33  C23   aromatic  1.396  0.020  1.396
 8M4  C05  C06   aromatic  1.384  0.020  1.384
 8M4  C23  C06   aromatic  1.408  0.020  1.408
 8M4  C23  N24   single    1.372  0.020  1.372
 8M4  C06  N07   single    1.413  0.020  1.413
 8M4  N24  C25   single    1.402  0.020  1.402
 8M4  C26  C25   aromatic  1.397  0.020  1.397
 8M4  C26  C27   aromatic  1.381  0.020  1.381
 8M4  C25  C32   aromatic  1.389  0.020  1.389
 8M4  C27  C28   aromatic  1.397  0.020  1.397
 8M4  C32  C31   aromatic  1.390  0.020  1.390
 8M4  C28  C31   aromatic  1.391  0.020  1.391
 8M4  C28  O29   single    1.348  0.020  1.348
 8M4  O29  C30   single    1.413  0.020  1.413
 8M4  O22  C08   double    1.218  0.020  1.218
 8M4  N07  C08   single    1.349  0.020  1.349
 8M4  C08  C09   single    1.500  0.020  1.500
 8M4  C09  N10   aromatic  1.327  0.020  1.327
 8M4  C09  C21   aromatic  1.385  0.020  1.385
 8M4  N10  C11   aromatic  1.327  0.020  1.327
 8M4  C21  C20   aromatic  1.387  0.020  1.387
 8M4  C15  C16   single    1.525  0.020  1.525
 8M4  C15  C14   single    1.525  0.020  1.525
 8M4  C17  C16   single    1.525  0.020  1.525
 8M4  C17  C18   single    1.526  0.020  1.526
 8M4  C13  C14   single    1.529  0.020  1.529
 8M4  C13  C18   single    1.528  0.020  1.528
 8M4  C13  C12   single    1.528  0.020  1.528
 8M4  C11  C12   single    1.502  0.020  1.502
 8M4  C11  C19   aromatic  1.396  0.020  1.396
 8M4  C20  C19   aromatic  1.383  0.020  1.383
 8M4  C13  H1    single    0.970  0.020  1.090
 8M4  C14  H141  single    0.970  0.020  1.090
 8M4  C14  H2    single    0.970  0.020  1.090
 8M4  C17  H3    single    0.970  0.020  1.090
 8M4  C17  H171  single    0.970  0.020  1.090
 8M4  C19  H191  single    0.930  0.020  1.080
 8M4  C21  H211  single    0.930  0.020  1.080
 8M4  O01  H4    single    0.850  0.020  0.980
 8M4  C04  H041  single    0.930  0.020  1.080
 8M4  C05  H051  single    0.930  0.020  1.080
 8M4  N07  H071  single    0.860  0.020  1.020
 8M4  C12  H121  single    0.970  0.020  1.090
 8M4  C12  H122  single    0.970  0.020  1.090
 8M4  C15  H5    single    0.970  0.020  1.090
 8M4  C15  H151  single    0.970  0.020  1.090
 8M4  C16  H6    single    0.970  0.020  1.090
 8M4  C16  H161  single    0.970  0.020  1.090
 8M4  C18  H181  single    0.970  0.020  1.090
 8M4  C18  H7    single    0.970  0.020  1.090
 8M4  C20  H201  single    0.930  0.020  1.080
 8M4  N24  H241  single    0.890  0.020  1.040
 8M4  C26  H261  single    0.930  0.020  1.080
 8M4  C27  H271  single    0.930  0.020  1.080
 8M4  C30  H302  single    0.970  0.020  1.090
 8M4  C30  H301  single    0.970  0.020  1.090
 8M4  C30  H303  single    0.970  0.020  1.090
 8M4  C31  H311  single    0.930  0.020  1.080
 8M4  C32  H321  single    0.930  0.020  1.080
 8M4  C33  H331  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
 8M4  C12   C11  N10   117.79  3.000
 8M4  C12   C11  C19   121.26  3.000
 8M4  N10   C11  C19   120.94  3.000
 8M4  H1    C13  C18   107.91  3.000
 8M4  H1    C13  C12   108.11  3.000
 8M4  C18   C13  C12   112.29  3.000
 8M4  H1    C13  C14   107.92  3.000
 8M4  C12   C13  C14   110.20  3.000
 8M4  C18   C13  C14   110.27  3.000
 8M4  H2    C14  H141  106.36  3.000
 8M4  H2    C14  C15   109.22  3.000
 8M4  H141  C14  C15   110.26  3.000
 8M4  H2    C14  C13   109.10  3.000
 8M4  H141  C14  C13   109.85  3.000
 8M4  C15   C14  C13   111.89  3.000
 8M4  H171  C17  H3    106.38  3.000
 8M4  H171  C17  C18   110.07  3.000
 8M4  H3    C17  C18   109.13  3.000
 8M4  H171  C17  C16   110.34  3.000
 8M4  H3    C17  C16   109.34  3.000
 8M4  C18   C17  C16   111.44  3.000
 8M4  H191  C19  C20   120.74  3.000
 8M4  H191  C19  C11   119.80  3.000
 8M4  C20   C19  C11   119.46  3.000
 8M4  H211  C21  C20   121.42  3.000
 8M4  H211  C21  C09   121.03  3.000
 8M4  C20   C21  C09   117.55  3.000
 8M4  H4    O01  C02   109.90  3.000
 8M4  C33   C03  C04   120.71  3.000
 8M4  C33   C03  C02   117.31  3.000
 8M4  C04   C03  C02   121.98  3.000
 8M4  H041  C04  C05   119.62  3.000
 8M4  H041  C04  C03   121.81  3.000
 8M4  C05   C04  C03   118.58  3.000
 8M4  H051  C05  C06   118.68  3.000
 8M4  H051  C05  C04   120.09  3.000
 8M4  C06   C05  C04   121.23  3.000
 8M4  C23   C06  N07   119.16  3.000
 8M4  N07   C06  C05   120.15  3.000
 8M4  C23   C06  C05   120.69  3.000
 8M4  H071  N07  C08   116.95  3.000
 8M4  H071  N07  C06   120.55  3.000
 8M4  C08   N07  C06   122.34  3.000
 8M4  N10   C09  C08   116.92  3.000
 8M4  N10   C09  C21   123.34  3.000
 8M4  C08   C09  C21   119.74  3.000
 8M4  C09   N10  C11   119.61  3.000
 8M4  H122  C12  H121  105.98  3.000
 8M4  H122  C12  C13   109.75  3.000
 8M4  H121  C12  C13   108.87  3.000
 8M4  H122  C12  C11   108.99  3.000
 8M4  H121  C12  C11   108.08  3.000
 8M4  C13   C12  C11   114.79  3.000
 8M4  H151  C15  H5    106.45  3.000
 8M4  H151  C15  C16   110.35  3.000
 8M4  H5    C15  C16   109.32  3.000
 8M4  H151  C15  C14   110.10  3.000
 8M4  H5    C15  C14   109.22  3.000
 8M4  C16   C15  C14   111.28  3.000
 8M4  H161  C16  H6    106.51  3.000
 8M4  H161  C16  C15   110.32  3.000
 8M4  H6    C16  C15   109.23  3.000
 8M4  H161  C16  C17   110.38  3.000
 8M4  H6    C16  C17   109.18  3.000
 8M4  C15   C16  C17   111.09  3.000
 8M4  H7    C18  H181  106.45  3.000
 8M4  H7    C18  C17   109.77  3.000
 8M4  H181  C18  C17   109.41  3.000
 8M4  H7    C18  C13   110.38  3.000
 8M4  H181  C18  C13   109.03  3.000
 8M4  C17   C18  C13   111.66  3.000
 8M4  H201  C20  C21   120.47  3.000
 8M4  H201  C20  C19   120.43  3.000
 8M4  C21   C20  C19   119.10  3.000
 8M4  C33   C23  N24   123.28  3.000
 8M4  N24   C23  C06   118.98  3.000
 8M4  C33   C23  C06   117.74  3.000
 8M4  H241  N24  C25   115.95  3.000
 8M4  H241  N24  C23   115.57  3.000
 8M4  C25   N24  C23   125.83  3.000
 8M4  C32   C25  C26   118.38  3.000
 8M4  C32   C25  N24   120.11  3.000
 8M4  C26   C25  N24   121.46  3.000
 8M4  H261  C26  C27   119.11  3.000
 8M4  H261  C26  C25   120.18  3.000
 8M4  C27   C26  C25   120.70  3.000
 8M4  H271  C27  C28   119.50  3.000
 8M4  H271  C27  C26   119.84  3.000
 8M4  C28   C27  C26   120.64  3.000
 8M4  C31   C28  O29   124.60  3.000
 8M4  O29   C28  C27   116.41  3.000
 8M4  C31   C28  C27   119.00  3.000
 8M4  C30   O29  C28   118.33  3.000
 8M4  H303  C30  H301  108.74  3.000
 8M4  H303  C30  H302  108.71  3.000
 8M4  H301  C30  H302  108.70  3.000
 8M4  H303  C30  O29   111.99  3.000
 8M4  H301  C30  O29   106.61  3.000
 8M4  H302  C30  O29   111.99  3.000
 8M4  H311  C31  C32   118.44  3.000
 8M4  H311  C31  C28   121.62  3.000
 8M4  C32   C31  C28   119.93  3.000
 8M4  H321  C32  C31   119.02  3.000
 8M4  H321  C32  C25   119.68  3.000
 8M4  C31   C32  C25   121.31  3.000
 8M4  H331  C33  C23   119.98  3.000
 8M4  H331  C33  C03   118.98  3.000
 8M4  C23   C33  C03   121.04  3.000
 8M4  O22   C08  C09   121.95  3.000
 8M4  C09   C08  N07   114.05  3.000
 8M4  O22   C08  N07   124.00  3.000
 8M4  O34   C02  C03   123.88  3.000
 8M4  C03   C02  O01   113.00  3.000
 8M4  O34   C02  O01   123.11  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
 8M4  CONST_01  C21   C09  N10  C11    0.00   0.0  0
 8M4  CONST_02  C21   C20  C19  C11    0.00   0.0  0
 8M4  CONST_03  C09   N10  C11  C19    0.00   0.0  0
 8M4  CONST_04  C09   C21  C20  C19    0.00   0.0  0
 8M4  CONST_05  C06   C05  C04  C03    0.00   0.0  0
 8M4  CONST_06  C06   C23  C33  C03    0.00   0.0  0
 8M4  CONST_07  C23   C33  C03  C04    0.00   0.0  0
 8M4  CONST_08  C23   C06  C05  C04    0.00   0.0  0
 8M4  CONST_09  C33   C03  C04  C05    0.00   0.0  0
 8M4  CONST_10  C33   C23  C06  C05    0.00   0.0  0
 8M4  CONST_11  C20   C21  C09  N10    0.00   0.0  0
 8M4  CONST_12  C20   C19  C11  N10    0.00   0.0  0
 8M4  CONST_13  C28   C27  C26  C25    0.00   0.0  0
 8M4  CONST_14  C28   C31  C32  C25    0.00   0.0  0
 8M4  CONST_15  C31   C32  C25  C26    0.00   0.0  0
 8M4  CONST_16  C31   C28  C27  C26    0.00   0.0  0
 8M4  CONST_17  C32   C25  C26  C27    0.00   0.0  0
 8M4  CONST_18  C32   C31  C28  C27    0.00   0.0  0
 8M4  CONST_19  C08   C09  N10  C11  180.00   0.0  0
 8M4  CONST_20  C05   C04  C03  C02  180.00   0.0  0
 8M4  CONST_21  C23   C33  C03  C02  180.00   0.0  0
 8M4  CONST_22  N24   C23  C33  C03  180.00   0.0  0
 8M4  CONST_23  N07   C06  C05  C04  180.00   0.0  0
 8M4  CONST_24  N24   C23  C06  C05  180.00   0.0  0
 8M4  CONST_25  C33   C23  C06  N07  180.00   0.0  0
 8M4  CONST_26  C20   C21  C09  C08  180.00   0.0  0
 8M4  CONST_27  C12   C11  N10  C09  180.00   0.0  0
 8M4  CONST_28  C20   C19  C11  C12  180.00   0.0  0
 8M4  CONST_29  C27   C26  C25  N24  180.00   0.0  0
 8M4  CONST_30  C31   C32  C25  N24  180.00   0.0  0
 8M4  CONST_31  O29   C28  C27  C26  180.00   0.0  0
 8M4  CONST_32  C32   C31  C28  O29  180.00   0.0  0
 8M4  CONST_33  H201  C20  C19  C11  180.00   0.0  0
 8M4  CONST_34  H211  C21  C20  C19  180.00   0.0  0
 8M4  CONST_35  H191  C19  C20  C21  180.00   0.0  0
 8M4  CONST_36  H051  C05  C04  C03  180.00   0.0  0
 8M4  CONST_37  H331  C33  C03  C04  180.00   0.0  0
 8M4  CONST_38  H041  C04  C05  C06  180.00   0.0  0
 8M4  CONST_39  H271  C27  C26  C25  180.00   0.0  0
 8M4  CONST_40  H311  C31  C32  C25  180.00   0.0  0
 8M4  CONST_41  H321  C32  C25  C26  180.00   0.0  0
 8M4  CONST_42  H261  C26  C27  C28  180.00   0.0  0
 8M4  CONST_43  C09   C08  N07  C06  180.00   0.0  0
 8M4  CONST_47  O22   C08  N07  C06    0.00   0.0  0
 8M4  CONST_48  H4    O01  C02  C03  180.00   0.0  0
 8M4  Var_01    C16   C15  C14  C13  -55.60  30.0  1
 8M4  Var_02    C16   C17  C18  C13   55.67  30.0  1
 8M4  Var_03    C17   C16  C15  C14   54.88  30.0  1
 8M4  Var_04    C18   C17  C16  C15  -55.01  30.0  1
 8M4  Var_05    N10   C11  C12  C13  -45.75  30.0  1
 8M4  Var_06    C25   N24  C23  C06  179.57  30.0  2
 8M4  Var_07    C26   C25  N24  C23   55.93  30.0  2
 8M4  Var_08    O22   C08  C09  C21    4.74  30.0  2
 8M4  Var_09    C04   C03  C02  O01    0.37  30.0  2
 8M4  Var_10    C31   C28  O29  C30    0.97  30.0  2
 8M4  Var_11    H302  C30  O29  C28   60.60  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
 8M4  chir_01  C13  C14  C18  C12  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
 8M4  plan-1  C03   0.020
 8M4  plan-1  C04   0.020
 8M4  plan-1  C05   0.020
 8M4  plan-1  C06   0.020
 8M4  plan-1  N07   0.020
 8M4  plan-1  C23   0.020
 8M4  plan-1  N24   0.020
 8M4  plan-1  C33   0.020
 8M4  plan-1  H041  0.020
 8M4  plan-1  H051  0.020
 8M4  plan-1  H331  0.020
 8M4  plan-1  C02   0.020
 8M4  plan-2  C11   0.020
 8M4  plan-2  C19   0.020
 8M4  plan-2  C21   0.020
 8M4  plan-2  C09   0.020
 8M4  plan-2  N10   0.020
 8M4  plan-2  C12   0.020
 8M4  plan-2  C20   0.020
 8M4  plan-2  H191  0.020
 8M4  plan-2  H211  0.020
 8M4  plan-2  H201  0.020
 8M4  plan-2  C08   0.020
 8M4  plan-3  N24   0.020
 8M4  plan-3  C25   0.020
 8M4  plan-3  C26   0.020
 8M4  plan-3  C27   0.020
 8M4  plan-3  C28   0.020
 8M4  plan-3  O29   0.020
 8M4  plan-3  C31   0.020
 8M4  plan-3  C32   0.020
 8M4  plan-3  H261  0.020
 8M4  plan-3  H271  0.020
 8M4  plan-3  H311  0.020
 8M4  plan-3  H321  0.020
 8M4  plan-4  C06   0.020
 8M4  plan-4  N07   0.020
 8M4  plan-4  C09   0.020
 8M4  plan-4  O22   0.020
 8M4  plan-4  H071  0.020
 8M4  plan-4  C08   0.020
 8M4  plan-5  O01   0.020
 8M4  plan-5  C03   0.020
 8M4  plan-5  O34   0.020
 8M4  plan-5  H4    0.020
 8M4  plan-5  C02   0.020

