# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 04:22:09 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: (2S)-N-(4-carbamimidoylbenzyl)-1-[(2R)-2-cyclohexyl-2-{[2-oxo-2-(propylamino)ethyl]amino}acetyl]azetidine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCNC(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N
#
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
 M67  M67  (2S)-N-(4-carbamimidoylbenzyl)-1-[(2R)-2-cyclohexyl-2-{[2-oxo-2-(propylamino)ethyl]amino}acetyl]azetidine-2-carboxamide  ligand  72  34  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M67
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
 M67  C1    C  CH3   0  -0.663   10.1263   3.1596   0.0521
 M67  C2    C  CH2   0  -0.476    9.0939   2.0436  -0.0019
 M67  C3    C  CH2   0  -0.234    7.7338   2.5100   0.4907
 M67  N4    N  NH1   0  -0.641    6.7687   1.4306   0.4258
 M67  C5    C  C     0   0.537    5.4723   1.5877   0.7116
 M67  O6    O  O     0  -0.500    4.9744   2.6711   0.9902
 M67  C7    C  CH2   0  -0.392    4.6573   0.3057   0.7184
 M67  N8    N  NH1   0  -0.608    3.2764   0.5841   0.4027
 M67  C9    C  CH1   0  -0.132    2.3588  -0.4549   0.8287
 M67  C11   C  CH1   0  -0.258    2.6283  -1.7953   0.1126
 M67  C12   C  CH2   0  -0.416    1.7201  -2.9249   0.6007
 M67  C13   C  CH2   0  -0.431    2.1526  -4.2600   0.0000
 M67  C14   C  CH2   0  -0.428    2.1553  -4.2020  -1.5242
 M67  C15   C  CH2   0  -0.426    3.0151  -3.0491  -2.0316
 M67  C16   C  CH2   0  -0.437    2.5911  -1.7191  -1.4128
 M67  C17   C  C     0   0.510    0.9177  -0.0061   0.6578
 M67  O18   O  O     0  -0.502    0.0375  -0.4170   1.4074
 M67  N19   N  N     0  -0.450    0.6050   0.8540  -0.3191
 M67  C20   C  C     0  -0.226    1.2332   1.4998  -1.4705
 M67  C21   C  C     0  -0.530   -0.1672   1.9624  -1.9123
 M67  C22   C  C     0  -0.175   -0.7457   1.2263  -0.6775
 M67  C24   C  C     0   0.587   -1.6142   0.0279  -1.0230
 M67  O25   O  O     0  -0.486   -1.1824  -0.9085  -1.6775
 M67  N26   N  NH1   0  -0.640   -2.8851   0.1134  -0.6112
 M67  C27   C  CH2   0  -0.315   -3.8633  -0.9215  -0.8906
 M67  C28   C  CR6   0   0.044   -5.2168  -0.4867  -0.4042
 M67  C29   C  CR16  0  -0.267   -5.9480   0.4705  -1.1058
 M67  C30   C  CR16  0  -0.260   -7.1784   0.9004  -0.6416
 M67  C31   C  CR6   0   0.038   -7.7077   0.3917   0.5439
 M67  C32   C  CR16  0  -0.278   -6.9825  -0.5708   1.2409
 M67  C33   C  CR16  0  -0.280   -5.7500  -1.0024   0.7700
 M67  C34   C  C     0   0.335   -9.0324   0.8773   1.0219
 M67  N35   N  N     0  -0.651   -9.8563   1.3476   0.1662
 M67  N36   N  NH2   0  -0.823   -9.2606   0.7245   2.3592
 M67  H23   H  HCH3  0   0.236   11.0922   2.8172  -0.3180
 M67  H11C  H  HCH3  0   0.223    9.8213   4.0116  -0.5578
 M67  H12C  H  HCH3  0   0.224   10.2712   3.5176   1.0724
 M67  H21C  H  HCH2  0   0.233    8.9998   1.6745  -1.0268
 M67  H22C  H  HCH2  0   0.232    9.4328   1.1994   0.6054
 M67  H31C  H  HCH2  0   0.230    7.8168   2.8790   1.5179
 M67  H32C  H  HCH2  0   0.233    7.3872   3.3482  -0.1192
 M67  H4    H  HNH1  0   0.403    7.1060   0.5068   0.2066
 M67  H71C  H  HCH2  0   0.251    5.0857  -0.4054   0.0085
 M67  H72C  H  HCH2  0   0.241    4.7870  -0.1424   1.7189
 M67  H8    H  HNH1  0   0.356    3.0279   1.4557   0.8565
 M67  H9    H  HCH1  0   0.232    2.4669  -0.6637   1.9071
 M67  H11   H  HCH1  0   0.231    3.6488  -2.0796   0.4028
 M67  H121  H  HCH2  0   0.221    1.7363  -2.9804   1.6927
 M67  H122  H  HCH2  0   0.221    0.6850  -2.7247   0.3102
 M67  H161  H  HCH2  0   0.227    1.5749  -1.4762  -1.7425
 M67  H162  H  HCH2  0   0.229    3.2402  -0.9172  -1.7712
 M67  H131  H  HCH2  0   0.207    3.1561  -4.5136   0.3591
 M67  H132  H  HCH2  0   0.225    1.4896  -5.0568   0.3465
 M67  H141  H  HCH2  0   0.224    2.5048  -5.1497  -1.9416
 M67  H142  H  HCH2  0   0.207    1.1269  -4.0668  -1.8777
 M67  H151  H  HCH2  0   0.207    4.0649  -3.2428  -1.7843
 M67  H152  H  HCH2  0   0.225    2.9606  -2.9877  -3.1214
 M67  H201  H  H     0   0.245    1.9236   2.2989  -1.2073
 M67  H202  H  H     0   0.248    1.7332   0.8105  -2.1474
 M67  H22   H  H     0   0.272   -1.2330   1.8774   0.0533
 M67  H211  H  H     0   0.267   -0.3192   3.0385  -1.8904
 M67  H212  H  H     0   0.264   -0.4953   1.5722  -2.8728
 M67  H26   H  HNH1  0   0.406   -3.1561   0.8757  -0.0106
 M67  H271  H  HCH2  0   0.259   -3.8909  -1.1114  -1.9659
 M67  H272  H  HCH2  0   0.257   -3.5732  -1.8580  -0.4077
 M67  H29   H  HCR6  0   0.258   -5.5516   0.8838  -2.0257
 M67  H33   H  HCR6  0   0.259   -5.2006  -1.7523   1.3260
 M67  H30   H  HCR6  0   0.257   -7.7376   1.6417  -1.1960
 M67  H32   H  HCR6  0   0.260   -7.3748  -1.0095   2.1496
 M67  H35   H  H     0   0.324  -10.7078   1.6729   0.6162
 M67  H361  H  HNH2  0   0.395   -8.4710   0.7222   2.9836
 M67  H362  H  HNH2  0   0.392  -10.0775   1.1714   2.7436

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
 M67  C1   C2    single    1.521  0.020  1.521
 M67  C2   C3    single    1.520  0.020  1.520
 M67  C3   N4    single    1.449  0.020  1.449
 M67  N4   C5    single    1.337  0.020  1.337
 M67  C5   O6    double    1.224  0.020  1.224
 M67  C5   C7    single    1.519  0.020  1.519
 M67  C7   N8    single    1.444  0.020  1.444
 M67  N8   C9    single    1.450  0.020  1.450
 M67  C9   C11   single    1.543  0.020  1.543
 M67  C9   C17   single    1.519  0.020  1.519
 M67  C11  C12   single    1.529  0.020  1.529
 M67  C11  C16   single    1.528  0.020  1.528
 M67  C12  C13   single    1.527  0.020  1.527
 M67  C13  C14   single    1.525  0.020  1.525
 M67  C14  C15   single    1.525  0.020  1.525
 M67  C15  C16   single    1.527  0.020  1.527
 M67  C17  O18   double    1.227  0.020  1.227
 M67  C17  N19   single    1.339  0.020  1.339
 M67  N19  C20   single    1.462  0.020  1.462
 M67  N19  C22   single    1.446  0.020  1.446
 M67  C20  C21   single    1.540  0.020  1.540
 M67  C21  C22   single    1.550  0.020  1.550
 M67  C22  C24   single    1.520  0.020  1.520
 M67  C24  O25   double    1.221  0.020  1.221
 M67  C24  N26   single    1.339  0.020  1.339
 M67  N26  C27   single    1.451  0.020  1.451
 M67  C27  C28   single    1.503  0.020  1.503
 M67  C28  C29   aromatic  1.394  0.020  1.394
 M67  C28  C33   aromatic  1.389  0.020  1.389
 M67  C29  C30   aromatic  1.384  0.020  1.384
 M67  C30  C31   aromatic  1.394  0.020  1.394
 M67  C31  C32   aromatic  1.392  0.020  1.392
 M67  C31  C34   single    1.490  0.020  1.490
 M67  C32  C33   aromatic  1.388  0.020  1.388
 M67  C34  N35   double    1.278  0.020  1.278
 M67  C34  N36   single    1.365  0.020  1.365
 M67  C1   H23   single    0.970  0.020  1.090
 M67  C1   H11C  single    0.970  0.020  1.090
 M67  C1   H12C  single    0.970  0.020  1.090
 M67  C2   H21C  single    0.970  0.020  1.090
 M67  C2   H22C  single    0.970  0.020  1.090
 M67  C3   H31C  single    0.970  0.020  1.090
 M67  C3   H32C  single    0.970  0.020  1.090
 M67  N4   H4    single    0.860  0.020  1.020
 M67  C7   H71C  single    0.970  0.020  1.090
 M67  C7   H72C  single    0.970  0.020  1.090
 M67  N8   H8    single    0.890  0.020  1.040
 M67  C9   H9    single    0.970  0.020  1.090
 M67  C11  H11   single    0.970  0.020  1.090
 M67  C12  H121  single    0.970  0.020  1.090
 M67  C12  H122  single    0.970  0.020  1.090
 M67  C16  H161  single    0.970  0.020  1.090
 M67  C16  H162  single    0.970  0.020  1.090
 M67  C13  H131  single    0.970  0.020  1.090
 M67  C13  H132  single    0.970  0.020  1.090
 M67  C14  H141  single    0.970  0.020  1.090
 M67  C14  H142  single    0.970  0.020  1.090
 M67  C15  H151  single    0.970  0.020  1.090
 M67  C15  H152  single    0.970  0.020  1.090
 M67  C20  H201  single    0.970  0.020  1.090
 M67  C20  H202  single    0.970  0.020  1.090
 M67  C22  H22   single    0.970  0.020  1.090
 M67  C21  H211  single    0.970  0.020  1.090
 M67  C21  H212  single    0.970  0.020  1.090
 M67  N26  H26   single    0.860  0.020  1.020
 M67  C27  H271  single    0.970  0.020  1.090
 M67  C27  H272  single    0.970  0.020  1.090
 M67  C29  H29   single    0.930  0.020  1.080
 M67  C33  H33   single    0.930  0.020  1.080
 M67  C30  H30   single    0.930  0.020  1.080
 M67  C32  H32   single    0.930  0.020  1.080
 M67  N35  H35   single    0.890  0.020  1.040
 M67  N36  H361  single    0.890  0.020  1.040
 M67  N36  H362  single    0.890  0.020  1.040

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
 M67  H12C  C1   H11C  107.67  3.000
 M67  H12C  C1   H23   107.64  3.000
 M67  H11C  C1   H23   107.65  3.000
 M67  H12C  C1   C2    111.35  3.000
 M67  H11C  C1   C2    111.30  3.000
 M67  H23   C1   C2    111.04  3.000
 M67  H22C  C2   H21C  106.65  3.000
 M67  H22C  C2   C3    109.52  3.000
 M67  H21C  C2   C3    109.29  3.000
 M67  H22C  C2   C1    109.65  3.000
 M67  H21C  C2   C1    109.84  3.000
 M67  C3    C2   C1    111.76  3.000
 M67  H32C  C3   H31C  106.81  3.000
 M67  H32C  C3   N4    109.57  3.000
 M67  H31C  C3   N4    110.10  3.000
 M67  H32C  C3   C2    109.76  3.000
 M67  H31C  C3   C2    109.86  3.000
 M67  N4    C3   C2    110.66  3.000
 M67  H4    N4   C5    118.61  3.000
 M67  H4    N4   C3    118.01  3.000
 M67  C5    N4   C3    123.27  3.000
 M67  C7    C5   O6    121.83  3.000
 M67  C7    C5   N4    114.96  3.000
 M67  O6    C5   N4    123.16  3.000
 M67  H72C  C7   H71C  106.19  3.000
 M67  H72C  C7   N8    112.88  3.000
 M67  H71C  C7   N8    111.02  3.000
 M67  H72C  C7   C5    106.47  3.000
 M67  H71C  C7   C5    109.64  3.000
 M67  N8    C7   C5    110.45  3.000
 M67  H8    N8   C9    109.24  3.000
 M67  H8    N8   C7    107.60  3.000
 M67  C9    N8   C7    113.76  3.000
 M67  H9    C9   C17   105.00  3.000
 M67  H9    C9   C11   105.78  3.000
 M67  C17   C9   C11   111.72  3.000
 M67  H9    C9   N8    111.14  3.000
 M67  C17   C9   N8    110.83  3.000
 M67  C11   C9   N8    112.05  3.000
 M67  H11   C11  C16   107.41  3.000
 M67  H11   C11  C12   106.03  3.000
 M67  C16   C11  C12   109.94  3.000
 M67  H11   C11  C9    105.33  3.000
 M67  C16   C11  C9    114.57  3.000
 M67  C12   C11  C9    112.94  3.000
 M67  H122  C12  H121  106.78  3.000
 M67  H122  C12  C13   108.89  3.000
 M67  H121  C12  C13   110.14  3.000
 M67  H122  C12  C11   110.00  3.000
 M67  H121  C12  C11   110.33  3.000
 M67  C13   C12  C11   110.62  3.000
 M67  H132  C13  H131  106.44  3.000
 M67  H132  C13  C14   110.21  3.000
 M67  H131  C13  C14   109.56  3.000
 M67  H132  C13  C12   109.94  3.000
 M67  H131  C13  C12   109.45  3.000
 M67  C14   C13  C12   111.13  3.000
 M67  H142  C14  H141  106.50  3.000
 M67  H142  C14  C15   109.18  3.000
 M67  H141  C14  C15   110.37  3.000
 M67  H142  C14  C13   108.99  3.000
 M67  H141  C14  C13   110.44  3.000
 M67  C15   C14  C13   111.23  3.000
 M67  H152  C15  H151  106.42  3.000
 M67  H152  C15  C16   109.96  3.000
 M67  H151  C15  C16   109.18  3.000
 M67  H152  C15  C14   110.25  3.000
 M67  H151  C15  C14   109.35  3.000
 M67  C16   C15  C14   111.53  3.000
 M67  H162  C16  H161  106.84  3.000
 M67  H162  C16  C15   109.97  3.000
 M67  H161  C16  C15   109.19  3.000
 M67  H162  C16  C11   110.47  3.000
 M67  H161  C16  C11   109.52  3.000
 M67  C15   C16  C11   110.76  3.000
 M67  N19   C17  O18   119.57  3.000
 M67  N19   C17  C9    119.57  3.000
 M67  O18   C17  C9    120.86  3.000
 M67  C22   N19  C20    95.30  3.000
 M67  C22   N19  C17   124.37  3.000
 M67  C20   N19  C17   139.30  3.000
 M67  H202  C20  H201  108.91  3.000
 M67  H202  C20  C21   115.46  3.000
 M67  H201  C20  C21   115.20  3.000
 M67  H202  C20  N19   114.06  3.000
 M67  H201  C20  N19   113.99  3.000
 M67  C21   C20  N19    88.16  3.000
 M67  H212  C21  H211  109.33  3.000
 M67  H212  C21  C22   114.88  3.000
 M67  H211  C21  C22   113.71  3.000
 M67  H212  C21  C20   114.84  3.000
 M67  H211  C21  C20   114.76  3.000
 M67  C22   C21  C20    88.17  3.000
 M67  H22   C22  C24   111.51  3.000
 M67  H22   C22  C21   114.59  3.000
 M67  C24   C22  C21   114.00  3.000
 M67  H22   C22  N19   113.82  3.000
 M67  C24   C22  N19   112.77  3.000
 M67  C21   C22  N19    88.35  3.000
 M67  N26   C24  O25   123.33  3.000
 M67  N26   C24  C22   114.97  3.000
 M67  O25   C24  C22   121.62  3.000
 M67  H26   N26  C27   118.23  3.000
 M67  H26   N26  C24   119.15  3.000
 M67  C27   N26  C24   122.35  3.000
 M67  H272  C27  H271  107.02  3.000
 M67  H272  C27  C28   110.12  3.000
 M67  H271  C27  C28   110.26  3.000
 M67  H272  C27  N26   110.31  3.000
 M67  H271  C27  N26   109.31  3.000
 M67  C28   C27  N26   109.79  3.000
 M67  C33   C28  C29   118.63  3.000
 M67  C33   C28  C27   120.80  3.000
 M67  C29   C28  C27   120.55  3.000
 M67  H29   C29  C30   119.45  3.000
 M67  H29   C29  C28   119.82  3.000
 M67  C30   C29  C28   120.73  3.000
 M67  H30   C30  C31   119.32  3.000
 M67  H30   C30  C29   120.05  3.000
 M67  C31   C30  C29   120.63  3.000
 M67  C34   C31  C32   121.87  3.000
 M67  C34   C31  C30   119.43  3.000
 M67  C32   C31  C30   118.70  3.000
 M67  H32   C32  C33   118.71  3.000
 M67  H32   C32  C31   120.77  3.000
 M67  C33   C32  C31   120.51  3.000
 M67  H33   C33  C32   119.44  3.000
 M67  H33   C33  C28   119.76  3.000
 M67  C32   C33  C28   120.80  3.000
 M67  N36   C34  N35   126.12  3.000
 M67  N36   C34  C31   115.24  3.000
 M67  N35   C34  C31   118.59  3.000
 M67  H35   N35  C34   111.19  3.000
 M67  H362  N36  H361  113.61  3.000
 M67  H362  N36  C34   117.36  3.000
 M67  H361  N36  C34   118.47  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
 M67  CONST_01  C31   C30  C29  C28     0.00   0.0  0
 M67  CONST_02  C31   C32  C33  C28     0.00   0.0  0
 M67  CONST_03  C32   C33  C28  C29     0.00   0.0  0
 M67  CONST_04  C32   C31  C30  C29     0.00   0.0  0
 M67  CONST_05  C33   C28  C29  C30     0.00   0.0  0
 M67  CONST_06  C33   C32  C31  C30     0.00   0.0  0
 M67  CONST_07  C30   C29  C28  C27   180.00   0.0  0
 M67  CONST_08  C32   C33  C28  C27   180.00   0.0  0
 M67  CONST_09  C34   C31  C30  C29   180.00   0.0  0
 M67  CONST_10  C34   C31  C32  C33   180.00   0.0  0
 M67  CONST_11  H30   C30  C29  C28   180.00   0.0  0
 M67  CONST_12  H32   C32  C33  C28   180.00   0.0  0
 M67  CONST_13  H33   C33  C28  C29   180.00   0.0  0
 M67  CONST_14  H29   C29  C30  C31   180.00   0.0  0
 M67  CONST_15  C20   N19  C17  C9      0.00   0.0  0
 M67  CONST_16  C22   N19  C17  C9    180.00   0.0  0
 M67  CONST_17  C20   N19  C17  O18   180.00   0.0  0
 M67  CONST_18  C22   N19  C17  O18     0.00   0.0  0
 M67  CONST_19  C27   N26  C24  C22   180.00   0.0  0
 M67  CONST_20  H26   N26  C24  C22     0.00   0.0  0
 M67  CONST_21  H35   N35  C34  C31   180.00   0.0  0
 M67  CONST_23  H362  N36  C34  C31   180.00   0.0  0
 M67  CONST_24  O6    C5   N4   C3      0.00   0.0  0
 M67  CONST_25  C7    C5   N4   C3    180.00   0.0  0
 M67  CONST_26  C27   N26  C24  O25     0.00   0.0  0
 M67  CONST_27  H4    N4   C5   O6    180.00   0.0  0
 M67  Var_01    C14   C13  C12  C11   -57.04  30.0  1
 M67  Var_02    C14   C15  C16  C11    56.01  30.0  1
 M67  Var_03    C15   C14  C13  C12    54.81  30.0  1
 M67  Var_04    C16   C15  C14  C13   -54.35  30.0  1
 M67  Var_05    C22   C21  C20  N19    -0.97  30.0  1
 M67  Var_06    C29   C28  C27  N26    74.89  30.0  2
 M67  Var_07    N35   C34  C31  C30    24.81  30.0  2
 M67  Var_08    C28   C27  N26  C24  -175.21  30.0  3
 M67  Var_09    N4    C3   C2   C1    179.85  30.0  3
 M67  Var_10    C5    N4   C3   C2   -175.26  30.0  3
 M67  Var_11    N8    C7   C5   N4   -152.89  30.0  3
 M67  Var_12    C9    N8   C7   C5   -159.76  30.0  3
 M67  Var_13    H23   C1   C2   C3   -179.11  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
 M67  chir_01  C9   N8   C11  C17  positiv
 M67  chir_02  C11  C16  C12  C9   positiv
 M67  chir_03  C22  N19  C21  C24  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
 M67  plan-1  C3    0.020
 M67  plan-1  N4    0.020
 M67  plan-1  C5    0.020
 M67  plan-1  O6    0.020
 M67  plan-1  C7    0.020
 M67  plan-1  H4    0.020
 M67  plan-2  C27   0.020
 M67  plan-2  C28   0.020
 M67  plan-2  C29   0.020
 M67  plan-2  C30   0.020
 M67  plan-2  C31   0.020
 M67  plan-2  C32   0.020
 M67  plan-2  C33   0.020
 M67  plan-2  C34   0.020
 M67  plan-2  H29   0.020
 M67  plan-2  H33   0.020
 M67  plan-2  H30   0.020
 M67  plan-2  H32   0.020
 M67  plan-3  C22   0.020
 M67  plan-3  C24   0.020
 M67  plan-3  O25   0.020
 M67  plan-3  N26   0.020
 M67  plan-3  C27   0.020
 M67  plan-3  H26   0.020
 M67  plan-4  C9    0.020
 M67  plan-4  C17   0.020
 M67  plan-4  O18   0.020
 M67  plan-4  N19   0.020
 M67  plan-4  C20   0.020
 M67  plan-4  C22   0.020
 M67  plan-5  C31   0.020
 M67  plan-5  C34   0.020
 M67  plan-5  N35   0.020
 M67  plan-5  N36   0.020
 M67  plan-5  H35   0.020
 M67  plan-5  H361  0.020
 M67  plan-5  H362  0.020

