# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jun  3 09:09:22 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiophen-2-yl]methyl]butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[C@H]([C@@H](O)C(=O)N1CCC[C@@H]1c2cccc(Cl)c2)C(=O)NCc3sc(Cn4c5ccccc5nc4C(F)(F)F)cc3
#
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
 50X  50X  (2R,3R)-4-[(2R)-2-(3-chlorophenyl)pyrrolidin-1-yl]-2,3-dihydroxy-4-oxo-N-[[5-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]thiophen-2-yl]methyl]butanamide  ligand  67  41  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_50X
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
 50X  N1    N   NT    0  -0.485  -3.2755  -0.7948   0.8175
 50X  C2    C   CH1   0  -0.118  -4.3712  -0.5242   1.7500
 50X  C3    C   CH2   0  -0.472  -5.1057  -1.8692   1.8178
 50X  C4    C   CH2   0  -0.468  -4.0134  -2.8899   1.5309
 50X  C5    C   CH2   0  -0.301  -3.2048  -2.2052   0.4386
 50X  C6    C   CR56  0   0.342   3.7955   1.0212   1.2587
 50X  C7    C   CR56  0   0.137   4.3622   2.2977   1.1336
 50X  C8    C   CR16  0  -0.327   3.6513   3.4265   1.5436
 50X  C9    C   CR16  0  -0.270   2.3860   3.2335   2.0609
 50X  C10   C   CR16  0  -0.266   1.8287   1.9483   2.1707
 50X  C11   C   CR16  0  -0.280   2.5181   0.8192   1.7744
 50X  N12   N   NR5   0  -0.548   4.7431   0.1513   0.7766
 50X  C13   C   CR5   0   0.206   5.7901   0.9291   0.3863
 50X  N14   N   N     0  -0.450   5.6154   2.1991   0.5847
 50X  C15   C   CR5   0  -0.160   2.3644  -2.0209  -2.5473
 50X  S16   S   S2    0   0.233   2.3661  -1.0926  -1.0969
 50X  C17   C   CR5   0  -0.136   3.9244  -1.6811  -0.6516
 50X  C18   C   CR15  0  -0.209   4.4059  -2.5481  -1.5839
 50X  C19   C   CR15  0  -0.218   3.5075  -2.7493  -2.6681
 50X  C20   C   C     0   0.544  -2.3475   0.1386   0.5879
 50X  C21   C   CH1   0  -0.096  -1.2214  -0.1719  -0.4010
 50X  C22   C   CH1   0  -0.111  -1.7956  -0.2943  -1.8295
 50X  C23   C   C     0   0.521  -0.6222  -0.4239  -2.8028
 50X  O24   O   O     0  -0.468  -0.2594   0.5223  -3.4789
 50X  N25   N   NH1   0  -0.634  -0.0269  -1.6295  -2.8059
 50X  O26   O   OH1   0  -0.652  -0.2850   0.8567  -0.3560
 50X  C27   C   CH2   0  -0.343   1.2081  -1.9170  -3.4954
 50X  O28   O   OH1   0  -0.643  -2.5976   0.7954  -2.1565
 50X  O29   O   O     0  -0.486  -2.3659   1.2392   1.1258
 50X  C30   C   CH2   0  -0.438   4.5593  -1.2853   0.6410
 50X  C31   C   CT    0   1.063   7.0516   0.3744  -0.1974
 50X  F32   F   F     0  -0.310   7.6803  -0.4302   0.6690
 50X  F33   F   F     0  -0.305   6.8100  -0.3471  -1.2964
 50X  F34   F   F     0  -0.287   7.8854   1.3512  -0.5236
 50X  C35   C   CR6   0   0.162  -5.2619   0.6086   1.3118
 50X  C36   C   CR16  0  -0.285  -5.7767   1.4755   2.2668
 50X  C37   C   CR6   0  -0.023  -6.6509   2.4803   1.8818
 50X  C38   C   CR16  0  -0.232  -7.0205   2.6510   0.5584
 50X  C39   C   CR16  0  -0.251  -6.4965   1.7829  -0.3911
 50X  C40   C   CR16  0  -0.280  -5.6274   0.7687  -0.0212
 50X  CL41  CL  CL    0  -0.133  -7.2834   3.5557   3.0886
 50X  H2    H   HCH1  0   0.273  -3.9556  -0.2847   2.7340
 50X  H3    H   HCH2  0   0.267  -5.5918  -2.0059   2.7825
 50X  H3A   H   HCH2  0   0.248  -5.8776  -1.9180   1.0455
 50X  H4    H   HCH2  0   0.248  -3.3924  -3.0501   2.4144
 50X  H4A   H   HCH2  0   0.262  -4.4017  -3.8546   1.2081
 50X  H5    H   HCH2  0   0.253  -3.6630  -2.3750  -0.5394
 50X  H5A   H   HCH2  0   0.264  -2.1742  -2.5561   0.3953
 50X  H9    H   HCR6  0   0.260   1.8064   4.0877   2.3848
 50X  H10   H   HCR6  0   0.259   0.8303   1.8389   2.5733
 50X  H11   H   HCR6  0   0.269   2.0700  -0.1615   1.8621
 50X  H18   H   HCR5  0   0.267   5.3635  -3.0428  -1.4951
 50X  H19   H   HCR5  0   0.265   3.7067  -3.4049  -3.5048
 50X  H21   H   HCH1  0   0.250  -0.7445  -1.1197  -0.1193
 50X  H22   H   HCH1  0   0.281  -2.4207  -1.1894  -1.8992
 50X  HN25  H   HNH1  0   0.407  -0.4280  -2.3715  -2.2536
 50X  HO26  H   HOH1  0   0.447  -0.6599   1.5464   0.2139
 50X  H27   H   HCH2  0   0.282   1.3797  -1.1258  -4.2252
 50X  H27A  H   HCH2  0   0.284   1.1129  -2.8500  -4.0523
 50X  HO28  H   HOH1  0   0.446  -2.0240   1.5558  -2.3120
 50X  H30   H   HCH2  0   0.307   5.5157  -1.7931   0.7467
 50X  H30A  H   HCH2  0   0.308   3.9606  -1.6111   1.4930
 50X  H36   H   HCR6  0   0.272  -5.4922   1.3705   3.3065
 50X  H38   H   HCR6  0   0.278  -7.6972   3.4437   0.2700
 50X  H39   H   HCR6  0   0.266  -6.7731   1.9053  -1.4300
 50X  H40   H   HCR6  0   0.251  -5.2267   0.1062  -0.7778
 50X  H8    H   HCR6  0   0.263   4.0799   4.4157   1.4521

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
 50X  C2   N1    single    1.464  0.020  1.464
 50X  N1   C5    single    1.462  0.020  1.462
 50X  N1   C20   single    1.336  0.020  1.336
 50X  C3   C2    single    1.534  0.020  1.534
 50X  C35  C2    single    1.506  0.020  1.506
 50X  C2   H2    single    0.970  0.020  1.090
 50X  C3   C4    single    1.522  0.020  1.522
 50X  C3   H3    single    0.970  0.020  1.090
 50X  C3   H3A   single    0.970  0.020  1.090
 50X  C4   C5    single    1.522  0.020  1.522
 50X  C4   H4    single    0.970  0.020  1.090
 50X  C4   H4A   single    0.970  0.020  1.090
 50X  C5   H5    single    0.970  0.020  1.090
 50X  C5   H5A   single    0.970  0.020  1.090
 50X  N12  C6    aromatic  1.374  0.020  1.374
 50X  C6   C7    aromatic  1.402  0.020  1.402
 50X  C6   C11   aromatic  1.392  0.020  1.392
 50X  N14  C7    aromatic  1.372  0.020  1.372
 50X  C7   C8    aromatic  1.396  0.020  1.396
 50X  C8   C9    aromatic  1.380  0.020  1.380
 50X  C8   H8    single    0.930  0.020  1.080
 50X  C10  C9    aromatic  1.405  0.020  1.405
 50X  C9   H9    single    0.930  0.020  1.080
 50X  C11  C10   aromatic  1.381  0.020  1.381
 50X  C10  H10   single    0.930  0.020  1.080
 50X  C11  H11   single    0.930  0.020  1.080
 50X  C30  N12   single    1.455  0.020  1.455
 50X  C13  N12   aromatic  1.361  0.020  1.361
 50X  C31  C13   single    1.497  0.020  1.497
 50X  C13  N14   aromatic  1.297  0.020  1.297
 50X  C27  C15   single    1.499  0.020  1.499
 50X  C19  C15   aromatic  1.361  0.020  1.361
 50X  C15  S16   aromatic  1.722  0.020  1.722
 50X  C17  S16   aromatic  1.724  0.020  1.724
 50X  C18  C17   aromatic  1.361  0.020  1.361
 50X  C17  C30   single    1.494  0.020  1.494
 50X  C19  C18   aromatic  1.422  0.020  1.422
 50X  C18  H18   single    0.930  0.020  1.080
 50X  C19  H19   single    0.930  0.020  1.080
 50X  O29  C20   double    1.225  0.020  1.225
 50X  C20  C21   single    1.530  0.020  1.530
 50X  C21  C22   single    1.544  0.020  1.544
 50X  C21  O26   single    1.392  0.020  1.392
 50X  C21  H21   single    0.970  0.020  1.090
 50X  O28  C22   single    1.392  0.020  1.392
 50X  C22  C23   single    1.530  0.020  1.530
 50X  C22  H22   single    0.970  0.020  1.090
 50X  O24  C23   double    1.218  0.020  1.218
 50X  C23  N25   single    1.345  0.020  1.345
 50X  N25  C27   single    1.443  0.020  1.443
 50X  N25  HN25  single    0.860  0.020  1.020
 50X  O26  HO26  single    0.850  0.020  0.980
 50X  C27  H27   single    0.970  0.020  1.090
 50X  C27  H27A  single    0.970  0.020  1.090
 50X  O28  HO28  single    0.850  0.020  0.980
 50X  C30  H30   single    0.970  0.020  1.090
 50X  C30  H30A  single    0.970  0.020  1.090
 50X  F33  C31   single    1.337  0.020  1.337
 50X  F32  C31   single    1.339  0.020  1.339
 50X  C31  F34   single    1.325  0.020  1.325
 50X  C40  C35   aromatic  1.391  0.020  1.391
 50X  C35  C36   aromatic  1.389  0.020  1.389
 50X  C37  C36   aromatic  1.386  0.020  1.386
 50X  C36  H36   single    0.930  0.020  1.080
 50X  C38  C37   aromatic  1.385  0.020  1.385
 50X  C37  CL41  single    1.736  0.020  1.736
 50X  C39  C38   aromatic  1.389  0.020  1.389
 50X  C38  H38   single    0.930  0.020  1.080
 50X  C39  C40   aromatic  1.386  0.020  1.386
 50X  C39  H39   single    0.930  0.020  1.080
 50X  C40  H40   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
 50X  C20   N1   C5   126.57  3.000
 50X  C20   N1   C2   120.01  3.000
 50X  C5    N1   C2   112.31  3.000
 50X  H2    C2   C35  108.76  3.000
 50X  H2    C2   C3   109.51  3.000
 50X  C35   C2   C3   112.91  3.000
 50X  H2    C2   N1   109.19  3.000
 50X  C35   C2   N1   113.34  3.000
 50X  C3    C2   N1   102.97  3.000
 50X  H3A   C3   H3   107.77  3.000
 50X  H3A   C3   C4   110.10  3.000
 50X  H3    C3   C4   113.78  3.000
 50X  H3A   C3   C2   110.24  3.000
 50X  H3    C3   C2   111.28  3.000
 50X  C4    C3   C2   103.65  3.000
 50X  H4A   C4   H4   108.23  3.000
 50X  H4A   C4   C5   112.04  3.000
 50X  H4    C4   C5   110.16  3.000
 50X  H4A   C4   C3   113.20  3.000
 50X  H4    C4   C3   110.74  3.000
 50X  C5    C4   C3   102.41  3.000
 50X  H5A   C5   H5   108.12  3.000
 50X  H5A   C5   C4   112.72  3.000
 50X  H5    C5   C4   110.46  3.000
 50X  H5A   C5   N1   111.51  3.000
 50X  H5    C5   N1   111.19  3.000
 50X  C4    C5   N1   102.84  3.000
 50X  N12   C6   C11  132.15  3.000
 50X  C11   C6   C7   122.41  3.000
 50X  N12   C6   C7   105.44  3.000
 50X  N14   C7   C8   129.87  3.000
 50X  C8    C7   C6   120.28  3.000
 50X  N14   C7   C6   109.85  3.000
 50X  H8    C8   C9   121.50  3.000
 50X  H8    C8   C7   120.85  3.000
 50X  C9    C8   C7   117.64  3.000
 50X  H9    C9   C10  119.09  3.000
 50X  H9    C9   C8   119.53  3.000
 50X  C10   C9   C8   121.37  3.000
 50X  H10   C10  C11  119.00  3.000
 50X  H10   C10  C9   119.17  3.000
 50X  C11   C10  C9   121.83  3.000
 50X  H11   C11  C10  120.74  3.000
 50X  H11   C11  C6   122.79  3.000
 50X  C10   C11  C6   116.47  3.000
 50X  C30   N12  C13  129.39  3.000
 50X  C13   N12  C6   105.63  3.000
 50X  C30   N12  C6   124.82  3.000
 50X  C31   C13  N14  122.41  3.000
 50X  N14   C13  N12  114.33  3.000
 50X  C31   C13  N12  123.25  3.000
 50X  C13   N14  C7   104.75  3.000
 50X  C27   C15  C19  128.97  3.000
 50X  C19   C15  S16  111.25  3.000
 50X  C27   C15  S16  119.74  3.000
 50X  C17   S16  C15   91.97  3.000
 50X  C30   C17  C18  127.68  3.000
 50X  C30   C17  S16  121.15  3.000
 50X  C18   C17  S16  111.11  3.000
 50X  H18   C18  C19  123.86  3.000
 50X  H18   C18  C17  123.25  3.000
 50X  C19   C18  C17  112.88  3.000
 50X  H19   C19  C18  124.00  3.000
 50X  H19   C19  C15  123.22  3.000
 50X  C18   C19  C15  112.78  3.000
 50X  O29   C20  C21  118.49  3.000
 50X  C21   C20  N1   118.71  3.000
 50X  O29   C20  N1   122.79  3.000
 50X  H21   C21  O26  109.72  3.000
 50X  H21   C21  C22  109.30  3.000
 50X  O26   C21  C22  109.80  3.000
 50X  H21   C21  C20  109.21  3.000
 50X  O26   C21  C20  108.91  3.000
 50X  C22   C21  C20  109.89  3.000
 50X  H22   C22  O28  107.24  3.000
 50X  H22   C22  C23  109.17  3.000
 50X  O28   C22  C23  111.02  3.000
 50X  H22   C22  C21  109.65  3.000
 50X  C23   C22  C21  108.06  3.000
 50X  O28   C22  C21  111.68  3.000
 50X  N25   C23  O24  124.28  3.000
 50X  N25   C23  C22  114.64  3.000
 50X  O24   C23  C22  121.05  3.000
 50X  HN25  N25  C27  117.09  3.000
 50X  HN25  N25  C23  118.85  3.000
 50X  C27   N25  C23  123.95  3.000
 50X  HO26  O26  C21  106.53  3.000
 50X  H27A  C27  H27  107.02  3.000
 50X  H27A  C27  N25  109.86  3.000
 50X  H27   C27  N25  108.06  3.000
 50X  H27A  C27  C15  109.33  3.000
 50X  H27   C27  C15  110.63  3.000
 50X  N25   C27  C15  111.82  3.000
 50X  HO28  O28  C22  108.20  3.000
 50X  H30A  C30  H30  105.49  3.000
 50X  H30A  C30  C17  111.31  3.000
 50X  H30   C30  C17  109.52  3.000
 50X  H30A  C30  N12  106.94  3.000
 50X  H30   C30  N12  109.93  3.000
 50X  C17   C30  N12  113.33  3.000
 50X  F34   C31  F33  108.01  3.000
 50X  F34   C31  F32  107.87  3.000
 50X  F33   C31  F32  107.01  3.000
 50X  F34   C31  C13  110.69  3.000
 50X  F32   C31  C13  111.47  3.000
 50X  F33   C31  C13  111.61  3.000
 50X  C40   C35  C36  119.31  3.000
 50X  C36   C35  C2   119.25  3.000
 50X  C40   C35  C2   121.37  3.000
 50X  H36   C36  C37  120.17  3.000
 50X  H36   C36  C35  120.15  3.000
 50X  C37   C36  C35  119.68  3.000
 50X  CL41  C37  C38  119.40  3.000
 50X  CL41  C37  C36  119.06  3.000
 50X  C38   C37  C36  121.54  3.000
 50X  H38   C38  C39  120.79  3.000
 50X  H38   C38  C37  120.81  3.000
 50X  C39   C38  C37  118.40  3.000
 50X  H39   C39  C40  119.95  3.000
 50X  H39   C39  C38  119.29  3.000
 50X  C40   C39  C38  120.76  3.000
 50X  H40   C40  C39  119.57  3.000
 50X  H40   C40  C35  120.12  3.000
 50X  C39   C40  C35  120.31  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
 50X  CONST_01  N14   C13  N12  C6     0.00   0.0  0
 50X  CONST_02  C13   N14  C7   C6     0.00   0.0  0
 50X  CONST_03  C9    C8   C7   C6     0.00   0.0  0
 50X  CONST_04  C9    C10  C11  C6     0.00   0.0  0
 50X  CONST_05  C13   N12  C6   C7     0.00   0.0  0
 50X  CONST_06  C10   C11  C6   C7     0.00   0.0  0
 50X  CONST_07  N12   C13  N14  C7     0.00   0.0  0
 50X  CONST_08  C10   C9   C8   C7     0.00   0.0  0
 50X  CONST_09  N12   C6   C7   C8   180.00   0.0  0
 50X  CONST_10  C11   C6   C7   C8     0.00   0.0  0
 50X  CONST_11  C13   N14  C7   C8   180.00   0.0  0
 50X  CONST_12  C11   C10  C9   C8     0.00   0.0  0
 50X  CONST_13  N14   C7   C8   C9   180.00   0.0  0
 50X  CONST_14  N12   C6   C11  C10  180.00   0.0  0
 50X  CONST_15  C13   N12  C6   C11  180.00   0.0  0
 50X  CONST_16  N14   C7   C6   C11  180.00   0.0  0
 50X  CONST_17  N14   C7   C6   N12    0.00   0.0  0
 50X  CONST_18  C17   C18  C19  C15    0.00   0.0  0
 50X  CONST_19  C18   C17  S16  C15    0.00   0.0  0
 50X  CONST_20  C18   C19  C15  S16    0.00   0.0  0
 50X  CONST_21  C19   C18  C17  S16    0.00   0.0  0
 50X  CONST_22  C19   C15  S16  C17    0.00   0.0  0
 50X  CONST_23  C38   C39  C40  C35    0.00   0.0  0
 50X  CONST_24  C38   C37  C36  C35    0.00   0.0  0
 50X  CONST_25  C39   C40  C35  C36    0.00   0.0  0
 50X  CONST_26  C39   C38  C37  C36    0.00   0.0  0
 50X  CONST_27  C40   C35  C36  C37    0.00   0.0  0
 50X  CONST_28  C40   C39  C38  C37    0.00   0.0  0
 50X  CONST_29  C39   C40  C35  C2   180.00   0.0  0
 50X  CONST_30  C37   C36  C35  C2   180.00   0.0  0
 50X  CONST_31  C31   C13  N12  C6   180.00   0.0  0
 50X  CONST_32  C30   N12  C6   C7   180.00   0.0  0
 50X  CONST_33  C31   C13  N14  C7   180.00   0.0  0
 50X  CONST_34  C30   N12  C6   C11    0.00   0.0  0
 50X  CONST_35  C30   N12  C13  N14  180.00   0.0  0
 50X  CONST_36  C30   C17  S16  C15  180.00   0.0  0
 50X  CONST_37  C27   C15  S16  C17  180.00   0.0  0
 50X  CONST_38  C27   C15  C19  C18  180.00   0.0  0
 50X  CONST_39  C30   C17  C18  C19  180.00   0.0  0
 50X  CONST_40  CL41  C37  C36  C35  180.00   0.0  0
 50X  CONST_41  CL41  C37  C38  C39  180.00   0.0  0
 50X  CONST_42  H40   C40  C35  C2     0.00   0.0  0
 50X  CONST_43  H36   C36  C35  C2     0.00   0.0  0
 50X  CONST_44  H8    C8   C7   C6   180.00   0.0  0
 50X  CONST_45  H10   C10  C11  C6   180.00   0.0  0
 50X  CONST_46  H11   C11  C6   C7   180.00   0.0  0
 50X  CONST_47  H9    C9   C8   C7   180.00   0.0  0
 50X  CONST_48  H18   C18  C19  C15  180.00   0.0  0
 50X  CONST_49  H19   C19  C15  S16  180.00   0.0  0
 50X  CONST_50  H39   C39  C40  C35  180.00   0.0  0
 50X  CONST_51  H38   C38  C37  C36  180.00   0.0  0
 50X  CONST_52  O29   C20  N1   C2     0.00   0.0  0
 50X  CONST_53  C21   C20  N1   C2   180.00   0.0  0
 50X  CONST_54  O29   C20  N1   C5   180.00   0.0  0
 50X  CONST_55  C21   C20  N1   C5     0.00   0.0  0
 50X  CONST_56  C27   N25  C23  C22  180.00   0.0  0
 50X  CONST_57  C27   N25  C23  O24    0.00   0.0  0
 50X  CONST_58  HN25  N25  C23  C22    0.00   0.0  0
 50X  Var_01    C3    C4   C5   N1    35.20  30.0  1
 50X  Var_02    C4    C5   N1   C2   -18.37  30.0  1
 50X  Var_03    C5    C4   C3   C2   -39.59  30.0  1
 50X  Var_04    C17   C30  N12  C6    86.36  30.0  2
 50X  Var_05    S16   C17  C30  N12  -59.08  30.0  1
 50X  Var_06    F33   C31  C13  N12   57.86  30.0  2
 50X  Var_07    N25   C27  C15  S16  -30.66  30.0  1
 50X  Var_08    C23   N25  C27  C15  104.64  30.0  1

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
 50X  chir_01  C2   N1   C3   C35  positiv
 50X  chir_02  C21  O26  C22  C20  positiv
 50X  chir_03  C22  O28  C21  C23  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
 50X  plan-1  C15   0.020
 50X  plan-1  S16   0.020
 50X  plan-1  C17   0.020
 50X  plan-1  C18   0.020
 50X  plan-1  C19   0.020
 50X  plan-1  C27   0.020
 50X  plan-1  C30   0.020
 50X  plan-1  H18   0.020
 50X  plan-1  H19   0.020
 50X  plan-2  C2    0.020
 50X  plan-2  C35   0.020
 50X  plan-2  C36   0.020
 50X  plan-2  C37   0.020
 50X  plan-2  C38   0.020
 50X  plan-2  C39   0.020
 50X  plan-2  C40   0.020
 50X  plan-2  CL41  0.020
 50X  plan-2  H36   0.020
 50X  plan-2  H38   0.020
 50X  plan-2  H39   0.020
 50X  plan-2  H40   0.020
 50X  plan-3  C6    0.020
 50X  plan-3  C7    0.020
 50X  plan-3  C8    0.020
 50X  plan-3  C9    0.020
 50X  plan-3  C10   0.020
 50X  plan-3  C11   0.020
 50X  plan-3  N12   0.020
 50X  plan-3  C13   0.020
 50X  plan-3  N14   0.020
 50X  plan-3  C30   0.020
 50X  plan-3  C31   0.020
 50X  plan-3  H9    0.020
 50X  plan-3  H10   0.020
 50X  plan-3  H11   0.020
 50X  plan-3  H8    0.020
 50X  plan-4  C22   0.020
 50X  plan-4  C23   0.020
 50X  plan-4  O24   0.020
 50X  plan-4  N25   0.020
 50X  plan-4  C27   0.020
 50X  plan-4  HN25  0.020
 50X  plan-5  N1    0.020
 50X  plan-5  C2    0.020
 50X  plan-5  C5    0.020
 50X  plan-5  C20   0.020
 50X  plan-5  C21   0.020
 50X  plan-5  O29   0.020

