# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 18:25:20 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: N-{(2R,3S)-3-[(3-chlorobenzyl)amino]-2-hydroxy-4-phenylbutyl}-4-methoxy-2,3,6-trimethylbenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(C)c(c(C)c1C)[S](=O)(=O)NC[C@@H](O)[C@H](Cc2ccccc2)NCc3cccc(Cl)c3
#
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
 C5M  C5M  N-{(2R,3S)-3-[(3-chlorobenzyl)amino]-2-hydroxy-4-phenylbutyl}-4-methoxy-2,3,6-trimethylbenzenesulfonamide  ligand  68  35  .  2021-08-07  2021-08-07  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_C5M
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
 C5M  C1    C   CH3   0  -0.441  -7.0124  -2.8508   1.0627
 C5M  O2    O   O2    0  -0.463  -6.6246  -1.5754   1.5389
 C5M  C3    C   CR6   0   0.421  -5.8202  -0.8103   0.7899
 C5M  C4    C   CR16  0  -0.467  -5.3230  -1.2165  -0.4395
 C5M  C5    C   CR6   0   0.175  -4.5039  -0.3998  -1.2098
 C5M  C6    C   CH3   0  -0.719  -4.0559  -0.9851  -2.5241
 C5M  C7    C   CR6   0  -0.375  -4.1737   0.8642  -0.6942
 C5M  C8    C   CR6   0   0.129  -4.6175   1.2674   0.5864
 C5M  C9    C   CH3   0  -0.732  -4.2228   2.5583   1.2596
 C5M  C10   C   CR6   0  -0.053  -5.4750   0.4421   1.3149
 C5M  C11   C   CH3   0  -0.743  -6.0192   0.8752   2.6487
 C5M  S12   S   S     0   1.356  -3.1959   2.0122  -1.6513
 C5M  O13   O   OS    0  -0.653  -3.7253   3.3553  -1.4744
 C5M  O14   O   OS    0  -0.649  -3.0548   1.5191  -3.0101
 C5M  N15   N   NC1   0  -0.741  -1.6726   2.0123  -1.0086
 C5M  C16   C   CH2   0  -0.295  -0.9500   0.7453  -0.9806
 C5M  C17   C   CH1   0  -0.026   0.3503   0.9329  -0.2076
 C5M  O18   O   OH1   0  -0.662   0.1025   1.3416   1.1214
 C5M  C19   C   CH1   0  -0.080   1.2668  -0.3022  -0.2856
 C5M  C20   C   CH2   0  -0.574   0.6683  -1.5432   0.3966
 C5M  C21   C   CR6   0   0.177   1.4683  -2.7767   0.0903
 C5M  C22   C   CR16  0  -0.298   2.4766  -3.2129   0.9451
 C5M  C23   C   CR16  0  -0.246   3.2404  -4.3297   0.6343
 C5M  C24   C   CR16  0  -0.274   3.0081  -5.0286  -0.5437
 C5M  C25   C   CR16  0  -0.242   2.0038  -4.6043  -1.4038
 C5M  C26   C   CR16  0  -0.311   1.2411  -3.4880  -1.0856
 C5M  N27   N   NH1   0  -0.577   2.5841  -0.0707   0.2583
 C5M  C28   C   CH2   0  -0.326   3.4681   0.7749  -0.5083
 C5M  C29   C   CR6   0   0.089   4.8998   0.5843  -0.0730
 C5M  C30   C   CR16  0  -0.283   5.3947  -0.6934   0.1831
 C5M  C31   C   CR16  0  -0.249   6.7179  -0.8714   0.5540
 C5M  C32   C   CR16  0  -0.233   7.5724   0.2169   0.6844
 C5M  C33   C   CR6   0  -0.021   7.0693   1.4820   0.4343
 C5M  CL34  CL  CL    0  -0.136   8.1103   2.8616   0.6032
 C5M  C35   C   CR16  0  -0.278   5.7475   1.6775   0.0605
 C5M  H1C1  H   HCH3  0   0.234  -6.1538  -3.5118   0.9247
 C5M  H1C2  H   HCH3  0   0.265  -7.6634  -3.2744   1.8228
 C5M  H1C3  H   HCH3  0   0.234  -7.5648  -2.7839   0.1225
 C5M  H4    H   HCR6  0   0.284  -5.5714  -2.1929  -0.8322
 C5M  H6C1  H   HCH3  0   0.257  -4.4941  -0.4675  -3.3744
 C5M  H6C2  H   HCH3  0   0.245  -2.9761  -0.9638  -2.6524
 C5M  H6C3  H   HCH3  0   0.248  -4.3689  -2.0261  -2.5748
 C5M  H9C1  H   HCH3  0   0.268  -5.0012   3.3146   1.1448
 C5M  H9C2  H   HCH3  0   0.260  -4.0902   2.3908   2.3262
 C5M  H9C3  H   HCH3  0   0.235  -3.3012   3.0044   0.9072
 C5M  H111  H   HCH3  0   0.251  -6.3832   1.9017   2.6137
 C5M  H112  H   HCH3  0   0.264  -6.8458   0.2496   2.9727
 C5M  H113  H   HCH3  0   0.253  -5.2549   0.8326   3.4283
 C5M  H15   H   HNC1  0   0.408  -1.6270   2.5100  -0.1250
 C5M  H161  H   HCH2  0   0.234  -1.5512  -0.0522  -0.5233
 C5M  H162  H   HCH2  0   0.269  -0.7190   0.4434  -2.0025
 C5M  H17   H   HCH1  0   0.262   0.8859   1.7681  -0.6708
 C5M  H18   H   HOH1  0   0.454  -0.3702   0.6409   1.5849
 C5M  H19   H   HCH1  0   0.246   1.3902  -0.5332  -1.3504
 C5M  H201  H   HCH2  0   0.249   0.6353  -1.3899   1.4797
 C5M  H202  H   HCH2  0   0.256  -0.3635  -1.6924   0.0711
 C5M  H22   H   HCR6  0   0.240   2.6649  -2.6720   1.8644
 C5M  H23   H   HCR6  0   0.250   4.0181  -4.6562   1.3133
 C5M  H24   H   HCR6  0   0.251   3.6020  -5.9003  -0.7874
 C5M  H25   H   HCR6  0   0.251   1.8108  -5.1435  -2.3226
 C5M  H26   H   HCR6  0   0.241   0.4589  -3.1644  -1.7636
 C5M  H27   H   HNH1  0   0.343   2.5257   0.2477   1.2178
 C5M  H281  H   HCH2  0   0.247   3.3808   0.4824  -1.5598
 C5M  H282  H   HCH2  0   0.223   3.2217   1.8458  -0.4746
 C5M  H30   H   HCR6  0   0.271   4.7291  -1.5430   0.0996
 C5M  H31   H   HCR6  0   0.262   7.0967  -1.8663   0.7491
 C5M  H32   H   HCR6  0   0.277   8.6040   0.0782   0.9778
 C5M  H35   H   HCR6  0   0.271   5.3776   2.6787  -0.1227

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
 C5M  C1   O2    single    1.416  0.020  1.416
 C5M  C1   H1C1  single    0.970  0.020  1.090
 C5M  C1   H1C2  single    0.970  0.020  1.090
 C5M  C1   H1C3  single    0.970  0.020  1.090
 C5M  O2   C3    single    1.339  0.020  1.339
 C5M  C3   C4    aromatic  1.387  0.020  1.387
 C5M  C3   C10   aromatic  1.401  0.020  1.401
 C5M  C4   C5    aromatic  1.390  0.020  1.390
 C5M  C4   H4    single    0.930  0.020  1.080
 C5M  C5   C6    single    1.507  0.020  1.507
 C5M  C5   C7    aromatic  1.404  0.020  1.404
 C5M  C6   H6C1  single    0.970  0.020  1.090
 C5M  C6   H6C2  single    0.970  0.020  1.090
 C5M  C6   H6C3  single    0.970  0.020  1.090
 C5M  C7   C8    aromatic  1.414  0.020  1.414
 C5M  C7   S12   single    1.786  0.020  1.786
 C5M  C8   C9    single    1.508  0.020  1.508
 C5M  C8   C10   aromatic  1.395  0.020  1.395
 C5M  C9   H9C1  single    0.970  0.020  1.090
 C5M  C9   H9C2  single    0.970  0.020  1.090
 C5M  C9   H9C3  single    0.970  0.020  1.090
 C5M  C10  C11   single    1.504  0.020  1.504
 C5M  C11  H111  single    0.970  0.020  1.090
 C5M  C11  H112  single    0.970  0.020  1.090
 C5M  C11  H113  single    0.970  0.020  1.090
 C5M  S12  O13   double    1.454  0.020  1.454
 C5M  S12  O14   double    1.452  0.020  1.452
 C5M  S12  N15   single    1.653  0.020  1.653
 C5M  N15  C16   single    1.459  0.020  1.459
 C5M  N15  H15   single    0.890  0.020  1.040
 C5M  C16  C17   single    1.524  0.020  1.524
 C5M  C16  H161  single    0.970  0.020  1.090
 C5M  C16  H162  single    0.970  0.020  1.090
 C5M  C17  O18   single    1.412  0.020  1.412
 C5M  C17  C19   single    1.540  0.020  1.540
 C5M  C17  H17   single    0.970  0.020  1.090
 C5M  O18  H18   single    0.850  0.020  0.980
 C5M  C19  C20   single    1.537  0.020  1.537
 C5M  C19  N27   single    1.444  0.020  1.444
 C5M  C19  H19   single    0.970  0.020  1.090
 C5M  C20  C21   single    1.502  0.020  1.502
 C5M  C20  H201  single    0.970  0.020  1.090
 C5M  C20  H202  single    0.970  0.020  1.090
 C5M  C21  C22   aromatic  1.392  0.020  1.392
 C5M  C21  C26   aromatic  1.393  0.020  1.393
 C5M  C22  C23   aromatic  1.388  0.020  1.388
 C5M  C22  H22   single    0.930  0.020  1.080
 C5M  C23  C24   aromatic  1.389  0.020  1.389
 C5M  C23  H23   single    0.930  0.020  1.080
 C5M  C24  C25   aromatic  1.389  0.020  1.389
 C5M  C24  H24   single    0.930  0.020  1.080
 C5M  C25  C26   aromatic  1.389  0.020  1.389
 C5M  C25  H25   single    0.930  0.020  1.080
 C5M  C26  H26   single    0.930  0.020  1.080
 C5M  N27  C28   single    1.444  0.020  1.444
 C5M  N27  H27   single    0.890  0.020  1.040
 C5M  C28  C29   single    1.509  0.020  1.509
 C5M  C28  H281  single    0.970  0.020  1.090
 C5M  C28  H282  single    0.970  0.020  1.090
 C5M  C29  C30   aromatic  1.394  0.020  1.394
 C5M  C29  C35   aromatic  1.390  0.020  1.390
 C5M  C30  C31   aromatic  1.386  0.020  1.386
 C5M  C30  H30   single    0.930  0.020  1.080
 C5M  C31  C32   aromatic  1.390  0.020  1.390
 C5M  C31  H31   single    0.930  0.020  1.080
 C5M  C32  C33   aromatic  1.384  0.020  1.384
 C5M  C32  H32   single    0.930  0.020  1.080
 C5M  C33  CL34  single    1.737  0.020  1.737
 C5M  C33  C35   aromatic  1.387  0.020  1.387
 C5M  C35  H35   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
 C5M  H1C3  C1   H1C2  108.84  3.000
 C5M  H1C3  C1   H1C1  109.01  3.000
 C5M  H1C2  C1   H1C1  108.86  3.000
 C5M  H1C3  C1   O2    111.89  3.000
 C5M  H1C2  C1   O2    106.26  3.000
 C5M  H1C1  C1   O2    111.86  3.000
 C5M  C3    O2   C1    119.42  3.000
 C5M  C10   C3   C4    120.37  3.000
 C5M  C10   C3   O2    116.68  3.000
 C5M  C4    C3   O2    122.94  3.000
 C5M  H4    C4   C5    117.69  3.000
 C5M  H4    C4   C3    120.27  3.000
 C5M  C5    C4   C3    122.04  3.000
 C5M  C7    C5   C6    126.86  3.000
 C5M  C7    C5   C4    117.65  3.000
 C5M  C6    C5   C4    115.49  3.000
 C5M  H6C3  C6   H6C2  107.39  3.000
 C5M  H6C3  C6   H6C1  107.63  3.000
 C5M  H6C2  C6   H6C1  107.36  3.000
 C5M  H6C3  C6   C5    109.07  3.000
 C5M  H6C2  C6   C5    112.98  3.000
 C5M  H6C1  C6   C5    112.16  3.000
 C5M  S12   C7   C8    118.28  3.000
 C5M  S12   C7   C5    120.70  3.000
 C5M  C8    C7   C5    121.02  3.000
 C5M  C10   C8   C9    115.72  3.000
 C5M  C10   C8   C7    119.80  3.000
 C5M  C9    C8   C7    124.48  3.000
 C5M  H9C3  C9   H9C2  106.19  3.000
 C5M  H9C3  C9   H9C1  106.70  3.000
 C5M  H9C2  C9   H9C1  107.27  3.000
 C5M  H9C3  C9   C8    115.47  3.000
 C5M  H9C2  C9   C8    109.74  3.000
 C5M  H9C1  C9   C8    111.07  3.000
 C5M  C11   C10  C8    120.99  3.000
 C5M  C11   C10  C3    120.03  3.000
 C5M  C8    C10  C3    118.98  3.000
 C5M  H113  C11  H112  107.28  3.000
 C5M  H113  C11  H111  107.05  3.000
 C5M  H112  C11  H111  107.33  3.000
 C5M  H113  C11  C10   111.62  3.000
 C5M  H112  C11  C10   111.97  3.000
 C5M  H111  C11  C10   111.32  3.000
 C5M  N15   S12  O14   105.91  3.000
 C5M  N15   S12  O13   106.74  3.000
 C5M  O14   S12  O13   117.56  3.000
 C5M  N15   S12  C7    107.23  3.000
 C5M  O14   S12  C7    109.65  3.000
 C5M  O13   S12  C7    109.22  3.000
 C5M  H15   N15  C16   112.76  3.000
 C5M  H15   N15  S12   112.31  3.000
 C5M  C16   N15  S12   117.64  3.000
 C5M  H162  C16  H161  107.76  3.000
 C5M  H162  C16  C17   109.19  3.000
 C5M  H161  C16  C17   110.19  3.000
 C5M  H162  C16  N15   109.11  3.000
 C5M  H161  C16  N15   111.56  3.000
 C5M  C17   C16  N15   108.99  3.000
 C5M  H17   C17  C19   107.41  3.000
 C5M  H17   C17  O18   105.26  3.000
 C5M  C19   C17  O18   112.60  3.000
 C5M  H17   C17  C16   107.25  3.000
 C5M  C19   C17  C16   112.54  3.000
 C5M  O18   C17  C16   111.29  3.000
 C5M  H18   O18  C17   109.15  3.000
 C5M  H19   C19  N27   107.27  3.000
 C5M  H19   C19  C20   107.74  3.000
 C5M  N27   C19  C20   108.50  3.000
 C5M  H19   C19  C17   106.57  3.000
 C5M  N27   C19  C17   113.29  3.000
 C5M  C20   C19  C17   113.16  3.000
 C5M  H202  C20  H201  106.59  3.000
 C5M  H202  C20  C21   109.28  3.000
 C5M  H201  C20  C21   109.45  3.000
 C5M  H202  C20  C19   110.23  3.000
 C5M  H201  C20  C19   109.75  3.000
 C5M  C21   C20  C19   111.42  3.000
 C5M  C26   C21  C22   118.46  3.000
 C5M  C26   C21  C20   120.31  3.000
 C5M  C22   C21  C20   121.20  3.000
 C5M  H22   C22  C23   119.74  3.000
 C5M  H22   C22  C21   119.39  3.000
 C5M  C23   C22  C21   120.87  3.000
 C5M  H23   C23  C24   120.01  3.000
 C5M  H23   C23  C22   119.82  3.000
 C5M  C24   C23  C22   120.17  3.000
 C5M  H24   C24  C25   120.23  3.000
 C5M  H24   C24  C23   120.28  3.000
 C5M  C25   C24  C23   119.49  3.000
 C5M  H25   C25  C26   119.79  3.000
 C5M  H25   C25  C24   120.15  3.000
 C5M  C26   C25  C24   120.06  3.000
 C5M  H26   C26  C25   119.51  3.000
 C5M  H26   C26  C21   119.54  3.000
 C5M  C25   C26  C21   120.95  3.000
 C5M  H27   N27  C28   110.75  3.000
 C5M  H27   N27  C19   110.78  3.000
 C5M  C28   N27  C19   116.90  3.000
 C5M  H282  C28  H281  105.77  3.000
 C5M  H282  C28  C29   109.09  3.000
 C5M  H281  C28  C29   108.61  3.000
 C5M  H282  C28  N27   114.65  3.000
 C5M  H281  C28  N27   107.74  3.000
 C5M  C29   C28  N27   110.72  3.000
 C5M  C35   C29  C30   119.13  3.000
 C5M  C35   C29  C28   120.47  3.000
 C5M  C30   C29  C28   120.39  3.000
 C5M  H30   C30  C31   120.46  3.000
 C5M  H30   C30  C29   119.14  3.000
 C5M  C31   C30  C29   120.40  3.000
 C5M  H31   C31  C32   119.19  3.000
 C5M  H31   C31  C30   120.04  3.000
 C5M  C32   C31  C30   120.77  3.000
 C5M  H32   C32  C33   120.86  3.000
 C5M  H32   C32  C31   120.76  3.000
 C5M  C33   C32  C31   118.38  3.000
 C5M  C35   C33  CL34  119.04  3.000
 C5M  C35   C33  C32   121.58  3.000
 C5M  CL34  C33  C32   119.38  3.000
 C5M  H35   C35  C33   120.08  3.000
 C5M  H35   C35  C29   120.18  3.000
 C5M  C33   C35  C29   119.74  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
 C5M  CONST_01  C7    C5   C4   C3      0.00   0.0  0
 C5M  CONST_02  C7    C8   C10  C3      0.00   0.0  0
 C5M  CONST_03  C8    C10  C3   C4      0.00   0.0  0
 C5M  CONST_04  C8    C7   C5   C4      0.00   0.0  0
 C5M  CONST_05  C10   C3   C4   C5      0.00   0.0  0
 C5M  CONST_06  C10   C8   C7   C5      0.00   0.0  0
 C5M  CONST_07  C24   C23  C22  C21     0.00   0.0  0
 C5M  CONST_08  C24   C25  C26  C21     0.00   0.0  0
 C5M  CONST_09  C25   C26  C21  C22     0.00   0.0  0
 C5M  CONST_10  C25   C24  C23  C22     0.00   0.0  0
 C5M  CONST_11  C26   C21  C22  C23     0.00   0.0  0
 C5M  CONST_12  C26   C25  C24  C23     0.00   0.0  0
 C5M  CONST_13  C32   C31  C30  C29     0.00   0.0  0
 C5M  CONST_14  C32   C33  C35  C29     0.00   0.0  0
 C5M  CONST_15  C33   C35  C29  C30     0.00   0.0  0
 C5M  CONST_16  C33   C32  C31  C30     0.00   0.0  0
 C5M  CONST_17  C35   C29  C30  C31     0.00   0.0  0
 C5M  CONST_18  C35   C33  C32  C31     0.00   0.0  0
 C5M  CONST_19  C5    C4   C3   O2    180.00   0.0  0
 C5M  CONST_20  C8    C10  C3   O2    180.00   0.0  0
 C5M  CONST_21  C6    C5   C4   C3    180.00   0.0  0
 C5M  CONST_22  C9    C8   C10  C3    180.00   0.0  0
 C5M  CONST_23  C11   C10  C3   C4    180.00   0.0  0
 C5M  CONST_24  S12   C7   C5   C4    180.00   0.0  0
 C5M  CONST_25  C9    C8   C7   C5    180.00   0.0  0
 C5M  CONST_26  C8    C7   C5   C6    180.00   0.0  0
 C5M  CONST_27  C11   C10  C8   C7    180.00   0.0  0
 C5M  CONST_28  S12   C7   C8   C10   180.00   0.0  0
 C5M  CONST_29  C23   C22  C21  C20   180.00   0.0  0
 C5M  CONST_30  C25   C26  C21  C20   180.00   0.0  0
 C5M  CONST_31  C31   C30  C29  C28   180.00   0.0  0
 C5M  CONST_32  C33   C35  C29  C28   180.00   0.0  0
 C5M  CONST_33  CL34  C33  C35  C29   180.00   0.0  0
 C5M  CONST_34  CL34  C33  C32  C31   180.00   0.0  0
 C5M  CONST_35  H4    C4   C5   C7    180.00   0.0  0
 C5M  CONST_36  H23   C23  C22  C21   180.00   0.0  0
 C5M  CONST_37  H25   C25  C26  C21   180.00   0.0  0
 C5M  CONST_38  H26   C26  C21  C22   180.00   0.0  0
 C5M  CONST_39  H24   C24  C23  C22   180.00   0.0  0
 C5M  CONST_40  H22   C22  C23  C24   180.00   0.0  0
 C5M  CONST_41  H31   C31  C30  C29   180.00   0.0  0
 C5M  CONST_42  H35   C35  C29  C30   180.00   0.0  0
 C5M  CONST_43  H32   C32  C31  C30   180.00   0.0  0
 C5M  CONST_44  H30   C30  C31  C32   180.00   0.0  0
 C5M  Var_01    C4    C3   O2   C1     -0.99  30.0  2
 C5M  Var_02    O13   S12  C7   C5    140.02  30.0  2
 C5M  Var_03    C22   C21  C20  C19    93.91  30.0  2
 C5M  Var_04    C30   C29  C28  N27    42.37  30.0  2
 C5M  Var_05    H111  C11  C10  C3   -134.54  30.0  2
 C5M  Var_06    H6C1  C6   C5   C4    112.00  30.0  2
 C5M  Var_07    H9C1  C9   C8   C7     99.17  30.0  2
 C5M  Var_08    C16   N15  S12  C7     59.09  30.0  3
 C5M  Var_09    C29   C28  N27  C19  -162.22  30.0  3
 C5M  Var_10    H1C1  C1   O2   C3     61.97  30.0  3
 C5M  Var_11    C17   C16  N15  S12  -173.40  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
 C5M  chir_01  C17  C16  O18  C19  negativ
 C5M  chir_02  C19  N27  C20  C17  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
 C5M  plan-1  O2    0.020
 C5M  plan-1  C3    0.020
 C5M  plan-1  C4    0.020
 C5M  plan-1  C5    0.020
 C5M  plan-1  C6    0.020
 C5M  plan-1  C7    0.020
 C5M  plan-1  C8    0.020
 C5M  plan-1  C9    0.020
 C5M  plan-1  C10   0.020
 C5M  plan-1  C11   0.020
 C5M  plan-1  S12   0.020
 C5M  plan-1  H4    0.020
 C5M  plan-2  C20   0.020
 C5M  plan-2  C21   0.020
 C5M  plan-2  C22   0.020
 C5M  plan-2  C23   0.020
 C5M  plan-2  C24   0.020
 C5M  plan-2  C25   0.020
 C5M  plan-2  C26   0.020
 C5M  plan-2  H22   0.020
 C5M  plan-2  H23   0.020
 C5M  plan-2  H24   0.020
 C5M  plan-2  H25   0.020
 C5M  plan-2  H26   0.020
 C5M  plan-3  C28   0.020
 C5M  plan-3  C29   0.020
 C5M  plan-3  C30   0.020
 C5M  plan-3  C31   0.020
 C5M  plan-3  C32   0.020
 C5M  plan-3  C33   0.020
 C5M  plan-3  CL34  0.020
 C5M  plan-3  C35   0.020
 C5M  plan-3  H30   0.020
 C5M  plan-3  H31   0.020
 C5M  plan-3  H32   0.020
 C5M  plan-3  H35   0.020

