# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Sun Jun  7 22:34:01 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: N-(naphthalen-2-ylcarbonyl)-L-valyl-N-{(1S)-1-formyl-3-[(methylsulfonyl)amino]-3-oxopropyl}-L-prolinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)N[S](C)(=O)=O)C=O
#
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
 MNO  MNO  N-(naphthalen-2-ylcarbonyl)-L-valyl-N-{(1S)-1-formyl-3-[(methylsulfonyl)amino]-3-oxopropyl}-L-prolinamide  ligand  70  38  .  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_MNO
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
 MNO  C1    C  CR16  0  -0.344  -0.5190  -0.4749  -5.3635
 MNO  C2    C  CR6   0  -0.029  -0.3681   0.0875  -4.1215
 MNO  C3    C  CR16  0  -0.301  -1.4951   0.6456  -3.4696
 MNO  C4    C  CR16  0  -0.297  -2.7278   0.6119  -4.0569
 MNO  C5    C  CR66  0   0.111  -2.9099   0.0151  -5.3259
 MNO  C6    C  CR66  0   0.141  -1.7828  -0.5347  -5.9893
 MNO  C7    C  CR16  0  -0.309  -1.9543  -1.1254  -7.2640
 MNO  C8    C  CR16  0  -0.255  -3.1895  -1.1657  -7.8499
 MNO  C9    C  CR16  0  -0.252  -4.3102  -0.6185  -7.1890
 MNO  C10   C  CR16  0  -0.308  -4.1743  -0.0408  -5.9560
 MNO  C11   C  C     0   0.544   0.9992   0.1121  -3.5148
 MNO  O1    O  O     0  -0.491   2.0067   0.0867  -4.2097
 MNO  N1    N  NH1   0  -0.664   1.0324   0.1447  -2.1747
 MNO  C12   C  CH1   0  -0.165   2.2476   0.2382  -1.3990
 MNO  C13   C  C     0   0.580   1.9260  -0.3572  -0.0338
 MNO  O2    O  O     0  -0.482   0.8012  -0.2208   0.4365
 MNO  C14   C  CH1   0  -0.233   2.7259   1.7090  -1.2863
 MNO  C16   C  CH3   0  -0.665   1.7118   2.6147  -0.5970
 MNO  C17   C  CH3   0  -0.678   4.0901   1.8276  -0.6180
 MNO  N2    N  NR5   0  -0.483   2.8860  -0.9937   0.6488
 MNO  C18   C  CR15  0  -0.180   2.5935  -1.4316   2.0036
 MNO  C19   C  C     0   0.585   2.2257  -0.2463   2.8855
 MNO  O3    O  O     0  -0.475   2.8038   0.8229   2.8010
 MNO  C20   C  CH2   0  -0.478   3.8963  -2.1012   2.4555
 MNO  C21   C  CH2   0  -0.472   4.4912  -2.6053   1.1454
 MNO  C22   C  CH2   0  -0.282   4.1875  -1.4675   0.1810
 MNO  N3    N  NH1   0  -0.632   1.2550  -0.5005   3.7778
 MNO  C24   C  CH2   0  -0.612  -0.6675   0.3263   5.0142
 MNO  C25   C  C     0   0.620  -1.4359   0.7596   3.7865
 MNO  N4    N  NC1   0  -0.819  -2.4418  -0.0970   3.4199
 MNO  O5    O  O     0  -0.425  -1.1965   1.7755   3.1782
 MNO  C26   C  CH1   0  -0.198   0.8336   0.4429   4.7704
 MNO  S1    S  S     0   1.360  -3.4951   0.1754   2.1350
 MNO  O4    O  OS    0  -0.655  -4.4248  -0.9374   2.1966
 MNO  O7    O  OS    0  -0.639  -4.0000   1.5308   2.2152
 MNO  C15   C  CH3   0  -0.800  -2.4724   0.0147   0.6999
 MNO  C27   C  C1    0   0.193   1.5928   0.2978   6.0713
 MNO  H1    H  HCR6  0   0.259   0.3386  -0.8927  -5.8763
 MNO  H3    H  HCR6  0   0.248  -1.3885   1.1487  -2.5166
 MNO  H4    H  HCR6  0   0.264  -3.5786   1.0569  -3.5556
 MNO  H7    H  HCR6  0   0.260  -1.0931  -1.5461  -7.7689
 MNO  H8    H  HCR6  0   0.263  -3.3143  -1.6197  -8.8241
 MNO  H9    H  HCR6  0   0.263  -5.2817  -0.6602  -7.6637
 MNO  H10   H  HCR6  0   0.260  -5.0346   0.3791  -5.4493
 MNO  HN1   H  HNH1  0   0.398   0.1799   0.0749  -1.6411
 MNO  H12   H  HCH1  0   0.277   3.0270  -0.3339  -1.9064
 MNO  H14   H  HCH1  0   0.244   2.8349   2.0425  -2.3230
 MNO  H161  H  HCH3  0   0.229   2.0274   3.6549  -0.6893
 MNO  H162  H  HCH3  0   0.223   0.7186   2.5384  -1.0412
 MNO  H163  H  HCH3  0   0.234   1.6247   2.3869   0.4662
 MNO  H171  H  HCH3  0   0.234   4.0425   1.5581   0.4378
 MNO  H172  H  HCH3  0   0.228   4.8379   1.1983  -1.1025
 MNO  H173  H  HCH3  0   0.239   4.4429   2.8580  -0.6795
 MNO  H18   H  HCR5  0   0.279   1.7782  -2.1629   1.9943
 MNO  H201  H  HCH2  0   0.268   3.7119  -2.8906   3.1818
 MNO  H202  H  HCH2  0   0.253   4.5636  -1.3684   2.9135
 MNO  H211  H  HCH2  0   0.247   3.9861  -3.5178   0.8238
 MNO  H212  H  HCH2  0   0.261   5.5579  -2.8127   1.2128
 MNO  H221  H  HCH2  0   0.263   4.1408  -1.7967  -0.8560
 MNO  H222  H  HCH2  0   0.249   4.9434  -0.6842   0.2605
 MNO  HN3   H  HNH1  0   0.407   0.8673  -1.4309   3.8183
 MNO  H241  H  HCH2  0   0.295  -0.9229  -0.6909   5.3153
 MNO  H242  H  HCH2  0   0.320  -0.9704   0.9765   5.8409
 MNO  HN4   H  HNC1  0   0.447  -2.5645  -0.9784   3.9038
 MNO  H26   H  HCH1  0   0.309   1.0461   1.4565   4.4132
 MNO  H151  H  HCH3  0   0.307  -3.1258   0.1456  -0.1624
 MNO  H152  H  HCH3  0   0.305  -1.6979   0.7759   0.7124
 MNO  H153  H  HCH3  0   0.302  -2.0292  -0.9771   0.6907
 MNO  H27   H  H     0   0.207   1.2350   0.9639   6.8770
 MNO  O6    O  O     0  -0.353   2.5188  -0.4489   6.2316

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
 MNO  C1   C2    aromatic  1.372  0.020  1.372
 MNO  C1   C6    aromatic  1.411  0.020  1.411
 MNO  C1   H1    single    0.930  0.020  1.080
 MNO  C2   C3    aromatic  1.417  0.020  1.417
 MNO  C2   C11   single    1.496  0.020  1.496
 MNO  C3   C4    aromatic  1.366  0.020  1.366
 MNO  C3   H3    single    0.930  0.020  1.080
 MNO  C4   C5    aromatic  1.414  0.020  1.414
 MNO  C4   H4    single    0.930  0.020  1.080
 MNO  C5   C6    aromatic  1.419  0.020  1.419
 MNO  C5   C10   aromatic  1.414  0.020  1.414
 MNO  C6   C7    aromatic  1.415  0.020  1.415
 MNO  C7   C8    aromatic  1.368  0.020  1.368
 MNO  C7   H7    single    0.930  0.020  1.080
 MNO  C8   C9    aromatic  1.412  0.020  1.412
 MNO  C8   H8    single    0.930  0.020  1.080
 MNO  C9   C10   aromatic  1.368  0.020  1.368
 MNO  C9   H9    single    0.930  0.020  1.080
 MNO  C10  H10   single    0.930  0.020  1.080
 MNO  C11  O1    double    1.224  0.020  1.224
 MNO  C11  N1    single    1.341  0.020  1.341
 MNO  N1   C12   single    1.445  0.020  1.445
 MNO  N1   HN1   single    0.860  0.020  1.020
 MNO  C12  C13   single    1.524  0.020  1.524
 MNO  C12  C14   single    1.551  0.020  1.551
 MNO  C12  H12   single    0.970  0.020  1.090
 MNO  C13  O2    double    1.227  0.020  1.227
 MNO  C13  N2    single    1.339  0.020  1.339
 MNO  C14  C16   single    1.525  0.020  1.525
 MNO  C14  C17   single    1.524  0.020  1.524
 MNO  C14  H14   single    0.970  0.020  1.090
 MNO  C16  H161  single    0.970  0.020  1.090
 MNO  C16  H162  single    0.970  0.020  1.090
 MNO  C16  H163  single    0.970  0.020  1.090
 MNO  C17  H171  single    0.970  0.020  1.090
 MNO  C17  H172  single    0.970  0.020  1.090
 MNO  C17  H173  single    0.970  0.020  1.090
 MNO  N2   C18   single    1.453  0.020  1.453
 MNO  N2   C22   single    1.462  0.020  1.462
 MNO  C18  C19   single    1.523  0.020  1.523
 MNO  C18  C20   single    1.533  0.020  1.533
 MNO  C18  H18   single    0.970  0.020  1.090
 MNO  C19  O3    double    1.218  0.020  1.218
 MNO  C19  N3    single    1.343  0.020  1.343
 MNO  C20  C21   single    1.525  0.020  1.525
 MNO  C20  H201  single    0.970  0.020  1.090
 MNO  C20  H202  single    0.970  0.020  1.090
 MNO  C21  C22   single    1.522  0.020  1.522
 MNO  C21  H211  single    0.970  0.020  1.090
 MNO  C21  H212  single    0.970  0.020  1.090
 MNO  C22  H221  single    0.970  0.020  1.090
 MNO  C22  H222  single    0.970  0.020  1.090
 MNO  N3   C26   single    1.433  0.020  1.433
 MNO  N3   HN3   single    0.860  0.020  1.020
 MNO  C24  C25   single    1.512  0.020  1.512
 MNO  C24  C26   single    1.525  0.020  1.525
 MNO  C24  H241  single    0.970  0.020  1.090
 MNO  C24  H242  single    0.970  0.020  1.090
 MNO  C25  N4    single    1.371  0.020  1.371
 MNO  C25  O5    double    1.208  0.020  1.208
 MNO  N4   S1    single    1.684  0.020  1.684
 MNO  N4   HN4   single    0.860  0.020  1.020
 MNO  C26  C27   single    1.513  0.020  1.513
 MNO  C26  H26   single    0.970  0.020  1.090
 MNO  S1   O4    double    1.451  0.020  1.451
 MNO  S1   O7    double    1.449  0.020  1.449
 MNO  S1   C15   single    1.770  0.020  1.770
 MNO  C15  H151  single    0.970  0.020  1.090
 MNO  C15  H152  single    0.970  0.020  1.090
 MNO  C15  H153  single    0.970  0.020  1.090
 MNO  O6   C27   double    1.200  0.020  1.200
 MNO  C27  H27   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
 MNO  H1    C1   C6    118.86  3.000
 MNO  H1    C1   C2    119.98  3.000
 MNO  C6    C1   C2    121.15  3.000
 MNO  C11   C2   C3    122.28  3.000
 MNO  C11   C2   C1    118.33  3.000
 MNO  C3    C2   C1    119.38  3.000
 MNO  H3    C3   C4    118.60  3.000
 MNO  H3    C3   C2    120.64  3.000
 MNO  C4    C3   C2    120.69  3.000
 MNO  H4    C4   C5    119.18  3.000
 MNO  H4    C4   C3    119.98  3.000
 MNO  C5    C4   C3    120.83  3.000
 MNO  C10   C5   C6    119.13  3.000
 MNO  C10   C5   C4    122.13  3.000
 MNO  C6    C5   C4    118.74  3.000
 MNO  C7    C6   C5    119.12  3.000
 MNO  C7    C6   C1    121.70  3.000
 MNO  C5    C6   C1    119.18  3.000
 MNO  H7    C7   C8    120.45  3.000
 MNO  H7    C7   C6    119.05  3.000
 MNO  C8    C7   C6    120.50  3.000
 MNO  H8    C8   C9    119.52  3.000
 MNO  H8    C8   C7    120.15  3.000
 MNO  C9    C8   C7    120.33  3.000
 MNO  H9    C9   C10   120.05  3.000
 MNO  H9    C9   C8    119.50  3.000
 MNO  C10   C9   C8    120.45  3.000
 MNO  H10   C10  C9    120.42  3.000
 MNO  H10   C10  C5    119.11  3.000
 MNO  C9    C10  C5    120.47  3.000
 MNO  N1    C11  O1    123.19  3.000
 MNO  N1    C11  C2    115.36  3.000
 MNO  O1    C11  C2    121.44  3.000
 MNO  HN1   N1   C12   115.57  3.000
 MNO  HN1   N1   C11   120.41  3.000
 MNO  C12   N1   C11   123.99  3.000
 MNO  H12   C12  C14   108.09  3.000
 MNO  H12   C12  C13   111.24  3.000
 MNO  C14   C12  C13   111.75  3.000
 MNO  H12   C12  N1    108.48  3.000
 MNO  C14   C12  N1    111.09  3.000
 MNO  C13   C12  N1    106.16  3.000
 MNO  N2    C13  O2    120.98  3.000
 MNO  N2    C13  C12   119.42  3.000
 MNO  O2    C13  C12   119.58  3.000
 MNO  H14   C14  C17   107.61  3.000
 MNO  H14   C14  C16   108.27  3.000
 MNO  C17   C14  C16   110.55  3.000
 MNO  H14   C14  C12   104.54  3.000
 MNO  C17   C14  C12   112.45  3.000
 MNO  C16   C14  C12   113.02  3.000
 MNO  H163  C16  H162  108.04  3.000
 MNO  H163  C16  H161  107.74  3.000
 MNO  H162  C16  H161  107.20  3.000
 MNO  H163  C16  C14   111.70  3.000
 MNO  H162  C16  C14   112.33  3.000
 MNO  H161  C16  C14   109.62  3.000
 MNO  H173  C17  H172  107.35  3.000
 MNO  H173  C17  H171  107.58  3.000
 MNO  H172  C17  H171  108.49  3.000
 MNO  H173  C17  C14   109.78  3.000
 MNO  H172  C17  C14   111.96  3.000
 MNO  H171  C17  C14   111.49  3.000
 MNO  C22   N2   C18   112.32  3.000
 MNO  C22   N2   C13   128.99  3.000
 MNO  C18   N2   C13   118.30  3.000
 MNO  H18   C18  C20   110.09  3.000
 MNO  H18   C18  C19   110.17  3.000
 MNO  C20   C18  C19   112.00  3.000
 MNO  H18   C18  N2    110.07  3.000
 MNO  C20   C18  N2    103.61  3.000
 MNO  C19   C18  N2    110.73  3.000
 MNO  N3    C19  O3    123.73  3.000
 MNO  N3    C19  C18   114.34  3.000
 MNO  O3    C19  C18   121.89  3.000
 MNO  H202  C20  H201  108.08  3.000
 MNO  H202  C20  C21   110.11  3.000
 MNO  H201  C20  C21   113.56  3.000
 MNO  H202  C20  C18   110.48  3.000
 MNO  H201  C20  C18   111.69  3.000
 MNO  C21   C20  C18   102.87  3.000
 MNO  H212  C21  H211  108.20  3.000
 MNO  H212  C21  C22   112.15  3.000
 MNO  H211  C21  C22   110.24  3.000
 MNO  H212  C21  C20   113.09  3.000
 MNO  H211  C21  C20   110.43  3.000
 MNO  C22   C21  C20   102.68  3.000
 MNO  H222  C22  H221  108.43  3.000
 MNO  H222  C22  C21   110.61  3.000
 MNO  H221  C22  C21   112.70  3.000
 MNO  H222  C22  N2    111.14  3.000
 MNO  H221  C22  N2    111.38  3.000
 MNO  C21   C22  N2    102.54  3.000
 MNO  HN3   N3   C26   117.80  3.000
 MNO  HN3   N3   C19   118.63  3.000
 MNO  C26   N3   C19   123.25  3.000
 MNO  H242  C24  H241  106.30  3.000
 MNO  H242  C24  C26   110.34  3.000
 MNO  H241  C24  C26   110.23  3.000
 MNO  H242  C24  C25   107.61  3.000
 MNO  H241  C24  C25   111.86  3.000
 MNO  C26   C24  C25   110.39  3.000
 MNO  O5    C25  N4    122.42  3.000
 MNO  O5    C25  C24   123.31  3.000
 MNO  N4    C25  C24   114.26  3.000
 MNO  HN4   N4   S1    115.44  3.000
 MNO  HN4   N4   C25   120.32  3.000
 MNO  S1    N4   C25   124.19  3.000
 MNO  H26   C26  C27   105.77  3.000
 MNO  H26   C26  C24   108.29  3.000
 MNO  C27   C26  C24   110.42  3.000
 MNO  H26   C26  N3    109.05  3.000
 MNO  C27   C26  N3    112.64  3.000
 MNO  C24   C26  N3    110.48  3.000
 MNO  C15   S1   O7    109.35  3.000
 MNO  C15   S1   O4    109.57  3.000
 MNO  O7    S1   O4    119.46  3.000
 MNO  C15   S1   N4    104.05  3.000
 MNO  O7    S1   N4    109.10  3.000
 MNO  O4    S1   N4    104.14  3.000
 MNO  H153  C15  H152  110.43  3.000
 MNO  H153  C15  H151  110.34  3.000
 MNO  H152  C15  H151  110.64  3.000
 MNO  H153  C15  S1    108.99  3.000
 MNO  H152  C15  S1    109.83  3.000
 MNO  H151  C15  S1    106.52  3.000
 MNO  H27   C27  O6    121.83  3.000
 MNO  H27   C27  C26   113.99  3.000
 MNO  O6    C27  C26   124.16  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
 MNO  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 MNO  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 MNO  CONST_03  C10   C5   C6   C1    180.00   0.0  0
 MNO  CONST_04  C8    C7   C6   C1    180.00   0.0  0
 MNO  CONST_05  C5    C6   C1   C2      0.00   0.0  0
 MNO  CONST_06  C7    C6   C1   C2    180.00   0.0  0
 MNO  CONST_07  C5    C4   C3   C2      0.00   0.0  0
 MNO  CONST_08  C6    C1   C2   C3      0.00   0.0  0
 MNO  CONST_09  C6    C5   C4   C3      0.00   0.0  0
 MNO  CONST_10  C10   C5   C4   C3    180.00   0.0  0
 MNO  CONST_11  C7    C6   C5   C4    180.00   0.0  0
 MNO  CONST_12  C9    C10  C5   C4    180.00   0.0  0
 MNO  CONST_13  C8    C7   C6   C5      0.00   0.0  0
 MNO  CONST_14  C8    C9   C10  C5      0.00   0.0  0
 MNO  CONST_15  C9    C10  C5   C6      0.00   0.0  0
 MNO  CONST_16  C9    C8   C7   C6      0.00   0.0  0
 MNO  CONST_17  C10   C5   C6   C7      0.00   0.0  0
 MNO  CONST_18  C10   C9   C8   C7      0.00   0.0  0
 MNO  CONST_19  C11   C2   C3   C4    180.00   0.0  0
 MNO  CONST_20  C11   C2   C1   C6    180.00   0.0  0
 MNO  CONST_21  H3    C3   C2   C1    180.00   0.0  0
 MNO  CONST_22  H7    C7   C6   C1      0.00   0.0  0
 MNO  CONST_23  H4    C4   C3   C2    180.00   0.0  0
 MNO  CONST_24  H1    C1   C2   C3    180.00   0.0  0
 MNO  CONST_25  H10   C10  C5   C4      0.00   0.0  0
 MNO  CONST_26  H9    C9   C10  C5    180.00   0.0  0
 MNO  CONST_27  H8    C8   C7   C6    180.00   0.0  0
 MNO  CONST_28  C18   N2   C13  C12   180.00   0.0  0
 MNO  CONST_29  C22   N2   C13  C12     0.00   0.0  0
 MNO  CONST_30  C18   N2   C13  O2      0.00   0.0  0
 MNO  CONST_31  C22   N2   C13  O2    180.00   0.0  0
 MNO  CONST_32  C12   N1   C11  C2    180.00   0.0  0
 MNO  CONST_33  C26   N3   C19  C18   180.00   0.0  0
 MNO  CONST_34  HN1   N1   C11  C2      0.00   0.0  0
 MNO  CONST_35  HN3   N3   C19  C18     0.00   0.0  0
 MNO  CONST_36  C12   N1   C11  O1      0.00   0.0  0
 MNO  CONST_37  C26   N3   C19  O3      0.00   0.0  0
 MNO  CONST_38  S1    N4   C25  C24   180.00   0.0  0
 MNO  CONST_39  S1    N4   C25  O5      0.00   0.0  0
 MNO  CONST_40  HN4   N4   C25  C24     0.00   0.0  0
 MNO  Var_01    C20   C21  C22  N2    -35.30  30.0  1
 MNO  Var_02    C21   C22  N2   C18    18.15  30.0  1
 MNO  Var_03    C22   C21  C20  C18    39.70  30.0  1
 MNO  Var_04    O1    C11  C2   C1     25.22  30.0  2
 MNO  Var_05    O4    S1   N4   C25  -176.16  30.0  3
 MNO  Var_06    C26   C24  C25  N4    133.10  30.0  1
 MNO  Var_07    H161  C16  C14  C12  -170.95  30.0  3
 MNO  Var_08    H171  C17  C14  C12   -68.34  30.0  3
 MNO  Var_09    H151  C15  S1   N4    177.82  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
 MNO  chir_01  C12  N1  C13  C14  positiv
 MNO  chir_02  C18  N2  C19  C20  positiv
 MNO  chir_03  C26  N3  C24  C27  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
 MNO  plan-1  C26  0.020
 MNO  plan-1  C27  0.020
 MNO  plan-1  H27  0.020
 MNO  plan-1  O6   0.020
 MNO  plan-2  C1   0.020
 MNO  plan-2  C2   0.020
 MNO  plan-2  C3   0.020
 MNO  plan-2  C4   0.020
 MNO  plan-2  C5   0.020
 MNO  plan-2  C6   0.020
 MNO  plan-2  C7   0.020
 MNO  plan-2  C8   0.020
 MNO  plan-2  C9   0.020
 MNO  plan-2  C10  0.020
 MNO  plan-2  C11  0.020
 MNO  plan-2  H1   0.020
 MNO  plan-2  H3   0.020
 MNO  plan-2  H4   0.020
 MNO  plan-2  H7   0.020
 MNO  plan-2  H8   0.020
 MNO  plan-2  H9   0.020
 MNO  plan-2  H10  0.020
 MNO  plan-3  C12  0.020
 MNO  plan-3  C13  0.020
 MNO  plan-3  O2   0.020
 MNO  plan-3  N2   0.020
 MNO  plan-3  C18  0.020
 MNO  plan-3  C22  0.020
 MNO  plan-4  C18  0.020
 MNO  plan-4  C19  0.020
 MNO  plan-4  O3   0.020
 MNO  plan-4  N3   0.020
 MNO  plan-4  C26  0.020
 MNO  plan-4  HN3  0.020
 MNO  plan-5  C24  0.020
 MNO  plan-5  C25  0.020
 MNO  plan-5  N4   0.020
 MNO  plan-5  O5   0.020
 MNO  plan-5  S1   0.020
 MNO  plan-5  HN4  0.020
 MNO  plan-6  C2   0.020
 MNO  plan-6  C11  0.020
 MNO  plan-6  O1   0.020
 MNO  plan-6  N1   0.020
 MNO  plan-6  C12  0.020
 MNO  plan-6  HN1  0.020

