# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 02:58:19 2020
#   Inital geometry file: a 164 line input string
#   Ligand name: (2S)-N-(4-carbamimidoylbenzyl)-1-[(2R)-2-cyclohexyl-2-{[2-(ethylamino)-2-oxoethyl]amino}acetyl]azetidine-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=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
 M4Z  M4Z  (2S)-N-(4-carbamimidoylbenzyl)-1-[(2R)-2-cyclohexyl-2-{[2-(ethylamino)-2-oxoethyl]amino}acetyl]azetidine-2-carboxamide  ligand  69  33  .  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_M4Z
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
 M4Z  C1    C  CH1   0  -0.254  -3.6753   2.2240   0.2399
 M4Z  C2    C  CH2   0  -0.428  -3.0613   3.4225   0.9635
 M4Z  C3    C  CH2   0  -0.426  -4.0281   4.6037   0.9803
 M4Z  C4    C  CH2   0  -0.430  -4.4622   4.9868  -0.4310
 M4Z  C5    C  CH2   0  -0.429  -5.0493   3.7881  -1.1692
 M4Z  C6    C  CH2   0  -0.430  -4.0736   2.6137  -1.1831
 M4Z  N7    N  NH1   0  -0.604  -3.3369  -0.2369  -0.2895
 M4Z  C8    C  CH1   0  -0.172  -2.7945   0.9563   0.3317
 M4Z  C9    C  C     0   0.531  -1.4155   1.1702  -0.2726
 M4Z  O0    O  O     0  -0.495  -1.2135   1.1132  -1.4797
 M4Z  N11   N  N     0  -0.452  -0.4205   1.4449   0.5761
 M4Z  C12   C  C     0  -0.187   0.9868   1.5318   0.2637
 M4Z  C13   C  C     0   0.580   1.5257   0.2577  -0.3652
 M4Z  O14   O  O     0  -0.491   1.0549  -0.8328  -0.0840
 M4Z  N15   N  NH1   0  -0.627   2.5758   0.4407  -1.1787
 M4Z  C16   C  CH2   0  -0.378   3.3382  -0.6340  -1.7715
 M4Z  C17   C  CR6   0   0.115   4.6482  -0.8828  -1.0664
 M4Z  C22   C  CR16  0  -0.298   5.8420  -0.9044  -1.7795
 M4Z  C21   C  CR16  0  -0.259   7.0501  -1.1398  -1.1418
 M4Z  C20   C  CR6   0   0.035   7.0943  -1.3658   0.2306
 M4Z  C19   C  CR16  0  -0.275   5.8983  -1.3412   0.9477
 M4Z  C18   C  CR16  0  -0.280   4.6928  -1.1035   0.3074
 M4Z  C23   C  C     0   0.334   8.4051  -1.6011   0.8969
 M4Z  N24   N  N     0  -0.652   9.4636  -1.1507   0.3400
 M4Z  N25   N  NH2   0  -0.824   8.3427  -2.2453   2.0990
 M4Z  C26   C  C     0  -0.522   1.2664   1.6087   1.7892
 M4Z  C27   C  C     0  -0.256  -0.2404   1.3886   2.0222
 M4Z  C28   C  CH2   0  -0.398  -4.6240  -0.6459   0.2156
 M4Z  C10   C  CH3   0  -0.700  -7.5262  -4.4374   0.7420
 M4Z  C29   C  C     0   0.539  -5.0685  -1.9315  -0.4590
 M4Z  O30   O  O     0  -0.503  -4.7472  -2.2018  -1.6086
 M4Z  C24   C  CH2   0  -0.260  -6.4620  -3.9381  -0.2167
 M4Z  N3    N  NH1   0  -0.634  -5.8726  -2.7085   0.2769
 M4Z  H1    H  HCH1  0   0.229  -4.5980   1.9757   0.7817
 M4Z  H21C  H  HCH2  0   0.229  -2.7959   3.1472   1.9882
 M4Z  H22C  H  HCH2  0   0.216  -2.1325   3.7250   0.4676
 M4Z  H61C  H  HCH2  0   0.220  -3.1838   2.8934  -1.7552
 M4Z  H62C  H  HCH2  0   0.221  -4.5277   1.7668  -1.7057
 M4Z  H8    H  HCH1  0   0.260  -2.6806   0.7367   1.3998
 M4Z  H31C  H  HCH2  0   0.210  -4.9106   4.3336   1.5704
 M4Z  H32C  H  HCH2  0   0.227  -3.5671   5.4575   1.4825
 M4Z  H41C  H  HCH2  0   0.226  -5.1872   5.8036  -0.3952
 M4Z  H42C  H  HCH2  0   0.209  -3.5964   5.3629  -0.9871
 M4Z  H51C  H  HCH2  0   0.209  -5.9800   3.4813  -0.6798
 M4Z  H52C  H  HCH2  0   0.227  -5.3145   4.0661  -2.1922
 M4Z  H7    H  HNH1  0   0.349  -3.3766  -0.1250  -1.2945
 M4Z  H281  H  HCH2  0   0.253  -4.5570  -0.7893   1.2975
 M4Z  H282  H  HCH2  0   0.241  -5.4313   0.0866   0.0567
 M4Z  H12   H  H     0   0.282   1.2707   2.4217  -0.3036
 M4Z  H271  H  H     0   0.256  -0.7513   2.1806   2.5696
 M4Z  H272  H  H     0   0.254  -0.4998   0.4231   2.4591
 M4Z  H261  H  H     0   0.267   1.9165   0.8328   2.1871
 M4Z  H262  H  H     0   0.275   1.6287   2.5816   2.1102
 M4Z  H15   H  HNH1  0   0.407   2.9125   1.3790  -1.3269
 M4Z  H161  H  HCH2  0   0.272   2.7248  -1.5348  -1.7545
 M4Z  H162  H  HCH2  0   0.274   3.5219  -0.3964  -2.8201
 M4Z  H18   H  HCR6  0   0.253   3.7822  -1.0965   0.8942
 M4Z  H22   H  HCR6  0   0.257   5.8303  -0.7343  -2.8496
 M4Z  H19   H  HCR6  0   0.258   5.8956  -1.4878   2.0200
 M4Z  H21   H  HCR6  0   0.255   7.9682  -1.1483  -1.7133
 M4Z  H24   H  H     0   0.323  10.2924  -1.3980   0.8740
 M4Z  H251  H  HNH2  0   0.395   7.5867  -2.8893   2.2646
 M4Z  H252  H  HNH2  0   0.391   9.2136  -2.5271   2.5202
 M4Z  H101  H  HCH3  0   0.235  -8.3334  -3.7127   0.8519
 M4Z  H102  H  HCH3  0   0.245  -7.9565  -5.3658   0.3693
 M4Z  H103  H  HCH3  0   0.234  -7.1099  -4.6387   1.7302
 M4Z  H241  H  HCH2  0   0.233  -5.6894  -4.7010  -0.3465
 M4Z  H242  H  HCH2  0   0.236  -6.8992  -3.7587  -1.2004
 M4Z  H3    H  HNH1  0   0.401  -6.0465  -2.4545   1.2362

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
 M4Z  C1   C2    single    1.529  0.020  1.529
 M4Z  C1   C6    single    1.528  0.020  1.528
 M4Z  C1   C8    single    1.546  0.020  1.546
 M4Z  C2   C3    single    1.526  0.020  1.526
 M4Z  C3   C4    single    1.525  0.020  1.525
 M4Z  C4   C5    single    1.525  0.020  1.525
 M4Z  C5   C6    single    1.527  0.020  1.527
 M4Z  N7   C8    single    1.450  0.020  1.450
 M4Z  N7   C28   single    1.442  0.020  1.442
 M4Z  C8   C9    single    1.521  0.020  1.521
 M4Z  C9   O0    double    1.225  0.020  1.225
 M4Z  C9   N11   single    1.336  0.020  1.336
 M4Z  N11  C12   single    1.444  0.020  1.444
 M4Z  N11  C27   single    1.458  0.020  1.458
 M4Z  C12  C13   single    1.520  0.020  1.520
 M4Z  C12  C26   single    1.553  0.020  1.553
 M4Z  C13  O14   double    1.221  0.020  1.221
 M4Z  C13  N15   single    1.341  0.020  1.341
 M4Z  N15  C16   single    1.445  0.020  1.445
 M4Z  C16  C17   single    1.508  0.020  1.508
 M4Z  C17  C18   aromatic  1.392  0.020  1.392
 M4Z  C17  C22   aromatic  1.391  0.020  1.391
 M4Z  C18  C19   aromatic  1.385  0.020  1.385
 M4Z  C19  C20   aromatic  1.395  0.020  1.395
 M4Z  C20  C21   aromatic  1.392  0.020  1.392
 M4Z  C20  C23   single    1.489  0.020  1.489
 M4Z  C21  C22   aromatic  1.386  0.020  1.386
 M4Z  C23  N24   double    1.278  0.020  1.278
 M4Z  C23  N25   single    1.365  0.020  1.365
 M4Z  C26  C27   single    1.541  0.020  1.541
 M4Z  C28  C29   single    1.518  0.020  1.518
 M4Z  C10  C24   single    1.517  0.020  1.517
 M4Z  C29  O30   double    1.224  0.020  1.224
 M4Z  C29  N3    single    1.339  0.020  1.339
 M4Z  C24  N3    single    1.450  0.020  1.450
 M4Z  C1   H1    single    0.970  0.020  1.090
 M4Z  C2   H21C  single    0.970  0.020  1.090
 M4Z  C2   H22C  single    0.970  0.020  1.090
 M4Z  C6   H61C  single    0.970  0.020  1.090
 M4Z  C6   H62C  single    0.970  0.020  1.090
 M4Z  C8   H8    single    0.970  0.020  1.090
 M4Z  C3   H31C  single    0.970  0.020  1.090
 M4Z  C3   H32C  single    0.970  0.020  1.090
 M4Z  C4   H41C  single    0.970  0.020  1.090
 M4Z  C4   H42C  single    0.970  0.020  1.090
 M4Z  C5   H51C  single    0.970  0.020  1.090
 M4Z  C5   H52C  single    0.970  0.020  1.090
 M4Z  N7   H7    single    0.890  0.020  1.040
 M4Z  C28  H281  single    0.970  0.020  1.090
 M4Z  C28  H282  single    0.970  0.020  1.090
 M4Z  C12  H12   single    0.970  0.020  1.090
 M4Z  C27  H271  single    0.970  0.020  1.090
 M4Z  C27  H272  single    0.970  0.020  1.090
 M4Z  C26  H261  single    0.970  0.020  1.090
 M4Z  C26  H262  single    0.970  0.020  1.090
 M4Z  N15  H15   single    0.860  0.020  1.020
 M4Z  C16  H161  single    0.970  0.020  1.090
 M4Z  C16  H162  single    0.970  0.020  1.090
 M4Z  C18  H18   single    0.930  0.020  1.080
 M4Z  C22  H22   single    0.930  0.020  1.080
 M4Z  C19  H19   single    0.930  0.020  1.080
 M4Z  C21  H21   single    0.930  0.020  1.080
 M4Z  N24  H24   single    0.890  0.020  1.040
 M4Z  N25  H251  single    0.890  0.020  1.040
 M4Z  N25  H252  single    0.890  0.020  1.040
 M4Z  C10  H101  single    0.970  0.020  1.090
 M4Z  C10  H102  single    0.970  0.020  1.090
 M4Z  C10  H103  single    0.970  0.020  1.090
 M4Z  C24  H241  single    0.970  0.020  1.090
 M4Z  C24  H242  single    0.970  0.020  1.090
 M4Z  N3   H3    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
 M4Z  H1    C1   C8    105.29  3.000
 M4Z  H1    C1   C6    107.34  3.000
 M4Z  C8    C1   C6    114.38  3.000
 M4Z  H1    C1   C2    106.33  3.000
 M4Z  C8    C1   C2    112.69  3.000
 M4Z  C6    C1   C2    110.21  3.000
 M4Z  H22C  C2   H21C  106.74  3.000
 M4Z  H22C  C2   C3    109.17  3.000
 M4Z  H21C  C2   C3    109.77  3.000
 M4Z  H22C  C2   C1    110.04  3.000
 M4Z  H21C  C2   C1    110.09  3.000
 M4Z  C3    C2   C1    110.94  3.000
 M4Z  H32C  C3   H31C  106.56  3.000
 M4Z  H32C  C3   C4    110.43  3.000
 M4Z  H31C  C3   C4    109.33  3.000
 M4Z  H32C  C3   C2    110.03  3.000
 M4Z  H31C  C3   C2    108.99  3.000
 M4Z  C4    C3   C2    111.37  3.000
 M4Z  H42C  C4   H41C  106.52  3.000
 M4Z  H42C  C4   C5    109.17  3.000
 M4Z  H41C  C4   C5    110.36  3.000
 M4Z  H42C  C4   C3    109.32  3.000
 M4Z  H41C  C4   C3    110.26  3.000
 M4Z  C5    C4   C3    111.10  3.000
 M4Z  H52C  C5   H51C  106.46  3.000
 M4Z  H52C  C5   C6    110.01  3.000
 M4Z  H51C  C5   C6    109.36  3.000
 M4Z  H52C  C5   C4    110.28  3.000
 M4Z  H51C  C5   C4    109.32  3.000
 M4Z  C6    C5   C4    111.28  3.000
 M4Z  H62C  C6   H61C  106.60  3.000
 M4Z  H62C  C6   C5    109.55  3.000
 M4Z  H61C  C6   C5    109.13  3.000
 M4Z  H62C  C6   C1    110.83  3.000
 M4Z  H61C  C6   C1    109.88  3.000
 M4Z  C5    C6   C1    110.75  3.000
 M4Z  H7    N7   C28   110.14  3.000
 M4Z  H7    N7   C8    110.43  3.000
 M4Z  C28   N7   C8    114.65  3.000
 M4Z  H8    C8   C9    108.73  3.000
 M4Z  H8    C8   N7    106.94  3.000
 M4Z  C9    C8   N7    106.54  3.000
 M4Z  H8    C8   C1    106.33  3.000
 M4Z  C9    C8   C1    112.18  3.000
 M4Z  N7    C8   C1    115.84  3.000
 M4Z  N11   C9   O0    120.83  3.000
 M4Z  N11   C9   C8    116.86  3.000
 M4Z  O0    C9   C8    122.31  3.000
 M4Z  C27   N11  C12    95.54  3.000
 M4Z  C27   N11  C9    135.54  3.000
 M4Z  C12   N11  C9    126.91  3.000
 M4Z  H12   C12  C26   115.01  3.000
 M4Z  H12   C12  C13   112.07  3.000
 M4Z  C26   C12  C13   112.59  3.000
 M4Z  H12   C12  N11   114.49  3.000
 M4Z  C26   C12  N11    88.05  3.000
 M4Z  C13   C12  N11   112.62  3.000
 M4Z  N15   C13  O14   124.32  3.000
 M4Z  N15   C13  C12   114.48  3.000
 M4Z  O14   C13  C12   121.12  3.000
 M4Z  H15   N15  C16   117.12  3.000
 M4Z  H15   N15  C13   118.55  3.000
 M4Z  C16   N15  C13   124.10  3.000
 M4Z  H162  C16  H161  106.85  3.000
 M4Z  H162  C16  C17   109.82  3.000
 M4Z  H161  C16  C17   110.20  3.000
 M4Z  H162  C16  N15   108.74  3.000
 M4Z  H161  C16  N15   108.14  3.000
 M4Z  C17   C16  N15   112.90  3.000
 M4Z  C18   C17  C22   118.43  3.000
 M4Z  C22   C17  C16   120.55  3.000
 M4Z  C18   C17  C16   121.02  3.000
 M4Z  H22   C22  C21   119.36  3.000
 M4Z  H22   C22  C17   119.65  3.000
 M4Z  C21   C22  C17   120.99  3.000
 M4Z  H21   C21  C20   119.53  3.000
 M4Z  H21   C21  C22   119.88  3.000
 M4Z  C20   C21  C22   120.59  3.000
 M4Z  C23   C20  C19   121.84  3.000
 M4Z  C23   C20  C21   119.66  3.000
 M4Z  C19   C20  C21   118.48  3.000
 M4Z  H19   C19  C18   118.62  3.000
 M4Z  H19   C19  C20   120.60  3.000
 M4Z  C18   C19  C20   120.77  3.000
 M4Z  H18   C18  C19   118.82  3.000
 M4Z  H18   C18  C17   120.44  3.000
 M4Z  C19   C18  C17   120.74  3.000
 M4Z  N25   C23  N24   126.01  3.000
 M4Z  N25   C23  C20   115.36  3.000
 M4Z  N24   C23  C20   118.58  3.000
 M4Z  H24   N24  C23   111.14  3.000
 M4Z  H252  N25  H251  113.66  3.000
 M4Z  H252  N25  C23   117.42  3.000
 M4Z  H251  N25  C23   118.75  3.000
 M4Z  H262  C26  H261  109.35  3.000
 M4Z  H262  C26  C27   114.16  3.000
 M4Z  H261  C26  C27   115.30  3.000
 M4Z  H262  C26  C12   113.24  3.000
 M4Z  H261  C26  C12   115.58  3.000
 M4Z  C27   C26  C12    88.01  3.000
 M4Z  H272  C27  H271  109.30  3.000
 M4Z  H272  C27  C26   114.80  3.000
 M4Z  H271  C27  C26   115.51  3.000
 M4Z  H272  C27  N11   113.69  3.000
 M4Z  H271  C27  N11   114.34  3.000
 M4Z  C26   C27  N11    88.01  3.000
 M4Z  H282  C28  H281  105.95  3.000
 M4Z  H282  C28  C29   106.53  3.000
 M4Z  H281  C28  C29   110.27  3.000
 M4Z  H282  C28  N7    114.52  3.000
 M4Z  H281  C28  N7    109.21  3.000
 M4Z  C29   C28  N7    110.24  3.000
 M4Z  H103  C10  H102  107.67  3.000
 M4Z  H103  C10  H101  108.29  3.000
 M4Z  H102  C10  H101  107.97  3.000
 M4Z  H103  C10  C24   111.44  3.000
 M4Z  H102  C10  C24   109.97  3.000
 M4Z  H101  C10  C24   111.36  3.000
 M4Z  N3    C29  O30   123.09  3.000
 M4Z  N3    C29  C28   115.03  3.000
 M4Z  O30   C29  C28   121.83  3.000
 M4Z  H242  C24  H241  106.90  3.000
 M4Z  H242  C24  N3    109.29  3.000
 M4Z  H241  C24  N3    110.17  3.000
 M4Z  H242  C24  C10   110.04  3.000
 M4Z  H241  C24  C10   109.94  3.000
 M4Z  N3    C24  C10   110.43  3.000
 M4Z  H3    N3   C24   117.88  3.000
 M4Z  H3    N3   C29   118.74  3.000
 M4Z  C24   N3   C29   123.31  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
 M4Z  CONST_01  C20   C19  C18  C17     0.00   0.0  0
 M4Z  CONST_02  C20   C21  C22  C17     0.00   0.0  0
 M4Z  CONST_03  C19   C18  C17  C22     0.00   0.0  0
 M4Z  CONST_04  C19   C20  C21  C22     0.00   0.0  0
 M4Z  CONST_05  C18   C19  C20  C21     0.00   0.0  0
 M4Z  CONST_06  C18   C17  C22  C21     0.00   0.0  0
 M4Z  CONST_07  C19   C18  C17  C16   180.00   0.0  0
 M4Z  CONST_08  C21   C22  C17  C16   180.00   0.0  0
 M4Z  CONST_09  C23   C20  C21  C22   180.00   0.0  0
 M4Z  CONST_10  C23   C20  C19  C18   180.00   0.0  0
 M4Z  CONST_11  H19   C19  C18  C17   180.00   0.0  0
 M4Z  CONST_12  H21   C21  C22  C17   180.00   0.0  0
 M4Z  CONST_13  H18   C18  C17  C22   180.00   0.0  0
 M4Z  CONST_14  H22   C22  C21  C20   180.00   0.0  0
 M4Z  CONST_15  C12   N11  C9   C8    180.00   0.0  0
 M4Z  CONST_16  C27   N11  C9   C8      0.00   0.0  0
 M4Z  CONST_17  C12   N11  C9   O0      0.00   0.0  0
 M4Z  CONST_18  C27   N11  C9   O0    180.00   0.0  0
 M4Z  CONST_19  C16   N15  C13  C12   180.00   0.0  0
 M4Z  CONST_20  H15   N15  C13  C12     0.00   0.0  0
 M4Z  CONST_21  H24   N24  C23  C20   180.00   0.0  0
 M4Z  CONST_23  H252  N25  C23  C20   180.00   0.0  0
 M4Z  CONST_24  C16   N15  C13  O14     0.00   0.0  0
 M4Z  CONST_25  C24   N3   C29  C28   180.00   0.0  0
 M4Z  CONST_26  C24   N3   C29  O30     0.00   0.0  0
 M4Z  CONST_27  H3    N3   C29  C28     0.00   0.0  0
 M4Z  Var_01    C4    C3   C2   C1    -56.06  30.0  1
 M4Z  Var_02    C4    C5   C6   C1     56.64  30.0  1
 M4Z  Var_03    C5    C4   C3   C2     54.80  30.0  1
 M4Z  Var_04    C6    C5   C4   C3    -55.11  30.0  1
 M4Z  Var_05    C12   C26  C27  N11    -4.53  30.0  1
 M4Z  Var_06    C18   C17  C16  N15    53.41  30.0  2
 M4Z  Var_07    N24   C23  C20  C21    23.94  30.0  2
 M4Z  Var_08    C17   C16  N15  C13  -101.79  30.0  3
 M4Z  Var_09    O30   C29  C28  N7    -31.02  30.0  3
 M4Z  Var_10    C29   C28  N7   C8   -177.60  30.0  3
 M4Z  Var_11    C29   N3   C24  C10  -168.81  30.0  3
 M4Z  Var_12    H101  C10  C24  N3     60.92  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
 M4Z  chir_01  C1   C2   C6   C8   negativ
 M4Z  chir_02  C8   N7   C1   C9   positiv
 M4Z  chir_03  C12  N11  C13  C26  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
 M4Z  plan-1  C8    0.020
 M4Z  plan-1  C9    0.020
 M4Z  plan-1  O0    0.020
 M4Z  plan-1  N11   0.020
 M4Z  plan-1  C12   0.020
 M4Z  plan-1  C27   0.020
 M4Z  plan-2  C16   0.020
 M4Z  plan-2  C17   0.020
 M4Z  plan-2  C22   0.020
 M4Z  plan-2  C21   0.020
 M4Z  plan-2  C20   0.020
 M4Z  plan-2  C19   0.020
 M4Z  plan-2  C18   0.020
 M4Z  plan-2  C23   0.020
 M4Z  plan-2  H18   0.020
 M4Z  plan-2  H22   0.020
 M4Z  plan-2  H19   0.020
 M4Z  plan-2  H21   0.020
 M4Z  plan-3  C28   0.020
 M4Z  plan-3  C29   0.020
 M4Z  plan-3  O30   0.020
 M4Z  plan-3  C24   0.020
 M4Z  plan-3  N3    0.020
 M4Z  plan-3  H3    0.020
 M4Z  plan-4  C12   0.020
 M4Z  plan-4  C13   0.020
 M4Z  plan-4  O14   0.020
 M4Z  plan-4  N15   0.020
 M4Z  plan-4  C16   0.020
 M4Z  plan-4  H15   0.020
 M4Z  plan-5  C20   0.020
 M4Z  plan-5  C23   0.020
 M4Z  plan-5  N24   0.020
 M4Z  plan-5  N25   0.020
 M4Z  plan-5  H24   0.020
 M4Z  plan-5  H251  0.020
 M4Z  plan-5  H252  0.020

