# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 00:42:25 2020
#   Inital geometry file: a 157 line input string
#   Ligand name: 4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3-methylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(ccc1NC(=O)[C@H](C2CCCCC2)n3c4cc(F)c(F)cc4nc3c5ccc(Cl)cc5)C(O)=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
 OLF  OLF  '4-({(2S)-2-[2-(4-chlorophenyl)-5,6-difluoro-1H-benzimidazol-1-yl]-2-cyclohexylacetyl}amino)-3-methylbenzoic acid'  ligand  63  38  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OLF
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
 OLF  N1    N   NR5    0  -0.550  -1.7367   0.3729   0.0386
 OLF  C2    C   CR5    0   0.445  -1.4888   1.7230   0.0680
 OLF  N3    N   N      0  -0.453  -2.1813   2.3927  -0.8064
 OLF  C4    C   CR56   0   0.352  -2.6630   0.1740  -0.9608
 OLF  C5    C   CR56   0   0.134  -2.9336   1.4555  -1.4636
 OLF  C6    C   C      0   0.578   0.0299  -1.2516  -0.1807
 OLF  C7    C   CH1    0  -0.242  -0.9864  -0.6294   0.7815
 OLF  C8    C   CR16   0  -0.456  -3.2865  -0.9623  -1.4704
 OLF  C10   C   CR16   0  -0.491  -3.8600   1.6407  -2.4901
 OLF  C11   C   CR6    0   0.402  -4.1951  -0.7542  -2.4794
 OLF  C12   C   CR6    0   0.283   2.4216  -1.1653  -0.7642
 OLF  C14   C   CR6    0  -0.046  -0.5184   2.3360   0.9882
 OLF  C15   C   CR6    0   0.387  -4.4801   0.5206  -2.9806
 OLF  C16   C   CR6    0  -0.084   4.7060  -1.8493  -2.2185
 OLF  C17   C   CR16   0  -0.352   4.7334  -1.7752  -0.8295
 OLF  C18   C   CR6    0   0.088   3.6101  -1.4439  -0.0810
 OLF  O20   O   O      0  -0.592   6.9928  -2.4231  -2.3429
 OLF  C21   C   CR16   0  -0.261   2.3736  -1.2266  -2.1523
 OLF  C22   C   CR16   0  -0.314   3.5077  -1.5727  -2.8683
 OLF  C23   C   CH1    0  -0.265  -1.8455  -1.6721   1.4965
 OLF  C24   C   CR16   0  -0.279   0.6068   2.9720   0.4711
 OLF  C25   C   CR16   0  -0.280  -0.7116   2.3056   2.3677
 OLF  F26   F   F      0  -0.310  -4.8338  -1.7985  -3.0214
 OLF  F27   F   F      0  -0.311  -5.3810   0.6209  -3.9665
 OLF  O28   O   OC    -1  -0.593   5.8389  -2.2733  -4.2440
 OLF  C29   C   CR6    0  -0.038   1.3277   3.5086   2.6868
 OLF  C30   C   CR16   0  -0.196   1.5356   3.5580   1.3169
 OLF  C31   C   CR16   0  -0.194   0.2082   2.8897   3.2227
 OLF  CL32  CL  CL     0  -0.114   2.4849   4.2327   3.7480
 OLF  C33   C   CH3    0  -0.743   3.6700  -1.3903   1.4180
 OLF  C34   C   CH2    0  -0.425  -0.9484  -2.5548   2.3701
 OLF  C35   C   CH2    0  -0.429  -2.9307  -1.0040   2.3416
 OLF  C36   C   CH2    0  -0.430  -3.7432  -2.0324   3.1200
 OLF  C37   C   CH2    0  -0.433  -1.7658  -3.5754   3.1559
 OLF  C38   C   CH2    0  -0.433  -2.8471  -2.9028   3.9930
 OLF  H7    H   HCH1   0   0.280  -0.4531  -0.0840   1.5624
 OLF  H8    H   HCR6   0   0.303  -3.0814  -1.9656  -1.1296
 OLF  HN9   H   HNH1   0   0.395   1.4515  -0.1732   0.7690
 OLF  H10   H   HCR6   0   0.292  -4.0808   2.6228  -2.8870
 OLF  H17   H   HCR6   0   0.240   5.6586  -1.9939  -0.3108
 OLF  H21   H   HCR6   0   0.260   1.4591  -0.9878  -2.6772
 OLF  H22   H   HCR6   0   0.246   3.4614  -1.6176  -3.9478
 OLF  H23   H   HCH1   0   0.251  -2.3280  -2.3229   0.7615
 OLF  H24   H   HCR6   0   0.277   0.7681   3.0040  -0.5983
 OLF  H25   H   HCR6   0   0.285  -1.5914   1.8328   2.7854
 OLF  H30   H   HCR6   0   0.291   2.4112   4.0433   0.9089
 OLF  H31   H   HCR6   0   0.290   0.0485   2.8644   4.2917
 OLF  H33   H   HCH3   0   0.249   2.9214  -2.0396   1.8761
 OLF  H33A  H   HCH3   0   0.263   4.6472  -1.7075   1.7767
 OLF  H33B  H   HCH3   0   0.240   3.5006  -0.3816   1.8049
 OLF  H34   H   HCH2   0   0.244  -0.2102  -3.0777   1.7564
 OLF  H34A  H   HCH2   0   0.220  -0.3885  -1.9209   3.0680
 OLF  H35   H   HCH2   0   0.217  -2.4616  -0.3085   3.0480
 OLF  H35A  H   HCH2   0   0.245  -3.5964  -0.4091   1.7128
 OLF  H36   H   HCH2   0   0.234  -4.4942  -1.5238   3.7285
 OLF  H36A  H   HCH2   0   0.216  -4.2903  -2.6670   2.4147
 OLF  H37   H   HCH2   0   0.216  -2.2345  -4.2762   2.4568
 OLF  H37A  H   HCH2   0   0.235  -1.1010  -4.1663   3.7894
 OLF  H38   H   HCH2   0   0.212  -2.3789  -2.2828   4.7652
 OLF  H38A  H   HCH2   0   0.232  -3.4422  -3.6550   4.5159
 OLF  N9    N   NH1    0  -0.740   1.2886  -0.7884  -0.0132
 OLF  C13   C   C      0   0.398   5.9578  -2.2155  -3.0051
 OLF  O19   O   O      0  -0.442  -0.3024  -2.0569  -1.0270

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
 OLF  N1   C2    aromatic  1.373  0.020  1.373
 OLF  N1   C4    aromatic  1.377  0.020  1.377
 OLF  N1   C7    single    1.456  0.020  1.456
 OLF  C2   N3    aromatic  1.301  0.020  1.301
 OLF  C2   C14   single    1.471  0.020  1.471
 OLF  N3   C5    aromatic  1.370  0.020  1.370
 OLF  C4   C5    aromatic  1.403  0.020  1.403
 OLF  C4   C8    aromatic  1.393  0.020  1.393
 OLF  C5   C10   aromatic  1.395  0.020  1.395
 OLF  C6   C7    single    1.532  0.020  1.532
 OLF  C6   N9    single    1.352  0.020  1.352
 OLF  C6   O19   double    1.215  0.020  1.215
 OLF  C7   C23   single    1.529  0.020  1.529
 OLF  C8   C11   aromatic  1.374  0.020  1.374
 OLF  N9   C12   single    1.411  0.020  1.411
 OLF  C10  C15   aromatic  1.371  0.020  1.371
 OLF  C11  C15   aromatic  1.399  0.020  1.399
 OLF  C11  F26   single    1.339  0.020  1.339
 OLF  C12  C18   aromatic  1.399  0.020  1.399
 OLF  C12  C21   aromatic  1.390  0.020  1.390
 OLF  C13  C16   single    1.523  0.020  1.523
 OLF  C13  O20   deloc     1.246  0.020  1.246
 OLF  C13  O28   deloc     1.246  0.020  1.246
 OLF  C14  C24   aromatic  1.392  0.020  1.392
 OLF  C14  C25   aromatic  1.393  0.020  1.393
 OLF  C15  F27   single    1.339  0.020  1.339
 OLF  C16  C17   aromatic  1.391  0.020  1.391
 OLF  C16  C22   aromatic  1.391  0.020  1.391
 OLF  C17  C18   aromatic  1.390  0.020  1.390
 OLF  C18  C33   single    1.501  0.020  1.501
 OLF  C21  C22   aromatic  1.385  0.020  1.385
 OLF  C23  C34   single    1.532  0.020  1.532
 OLF  C23  C35   single    1.529  0.020  1.529
 OLF  C24  C30   aromatic  1.386  0.020  1.386
 OLF  C25  C31   aromatic  1.385  0.020  1.385
 OLF  C29  C30   aromatic  1.386  0.020  1.386
 OLF  C29  C31   aromatic  1.387  0.020  1.387
 OLF  C29  CL32  single    1.729  0.020  1.729
 OLF  C34  C37   single    1.526  0.020  1.526
 OLF  C35  C36   single    1.524  0.020  1.524
 OLF  C36  C38   single    1.524  0.020  1.524
 OLF  C37  C38   single    1.524  0.020  1.524
 OLF  C7   H7    single    0.970  0.020  1.090
 OLF  C8   H8    single    0.930  0.020  1.080
 OLF  N9   HN9   single    0.860  0.020  1.020
 OLF  C10  H10   single    0.930  0.020  1.080
 OLF  C17  H17   single    0.930  0.020  1.080
 OLF  C21  H21   single    0.930  0.020  1.080
 OLF  C22  H22   single    0.930  0.020  1.080
 OLF  C23  H23   single    0.970  0.020  1.090
 OLF  C24  H24   single    0.930  0.020  1.080
 OLF  C25  H25   single    0.930  0.020  1.080
 OLF  C30  H30   single    0.930  0.020  1.080
 OLF  C31  H31   single    0.930  0.020  1.080
 OLF  C33  H33   single    0.970  0.020  1.090
 OLF  C33  H33A  single    0.970  0.020  1.090
 OLF  C33  H33B  single    0.970  0.020  1.090
 OLF  C34  H34   single    0.970  0.020  1.090
 OLF  C34  H34A  single    0.970  0.020  1.090
 OLF  C35  H35   single    0.970  0.020  1.090
 OLF  C35  H35A  single    0.970  0.020  1.090
 OLF  C36  H36   single    0.970  0.020  1.090
 OLF  C36  H36A  single    0.970  0.020  1.090
 OLF  C37  H37   single    0.970  0.020  1.090
 OLF  C37  H37A  single    0.970  0.020  1.090
 OLF  C38  H38   single    0.970  0.020  1.090
 OLF  C38  H38A  single    0.970  0.020  1.090

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
 OLF  C7    N1   C4    128.14  3.000
 OLF  C7    N1   C2    124.96  3.000
 OLF  C4    N1   C2    106.20  3.000
 OLF  C14   C2   N3    123.85  3.000
 OLF  C14   C2   N1    122.84  3.000
 OLF  N3    C2   N1    113.31  3.000
 OLF  C5    N3   C2    105.22  3.000
 OLF  C8    C4   C5    121.85  3.000
 OLF  C8    C4   N1    133.20  3.000
 OLF  C5    C4   N1    104.95  3.000
 OLF  C10   C5   C4    120.87  3.000
 OLF  C10   C5   N3    128.82  3.000
 OLF  C4    C5   N3    110.31  3.000
 OLF  O19   C6   N9    124.63  3.000
 OLF  O19   C6   C7    121.71  3.000
 OLF  N9    C6   C7    113.63  3.000
 OLF  H7    C7   C23   106.31  3.000
 OLF  H7    C7   C6    109.16  3.000
 OLF  C23   C7   C6    112.93  3.000
 OLF  H7    C7   N1    105.84  3.000
 OLF  C23   C7   N1    114.75  3.000
 OLF  C6    C7   N1    107.52  3.000
 OLF  H8    C8   C11   119.90  3.000
 OLF  H8    C8   C4    123.90  3.000
 OLF  C11   C8   C4    116.19  3.000
 OLF  H10   C10  C15   121.20  3.000
 OLF  H10   C10  C5    121.73  3.000
 OLF  C15   C10  C5    117.07  3.000
 OLF  F26   C11  C15   117.94  3.000
 OLF  F26   C11  C8    119.65  3.000
 OLF  C15   C11  C8    122.40  3.000
 OLF  C21   C12  C18   120.54  3.000
 OLF  C21   C12  N9    121.04  3.000
 OLF  C18   C12  N9    118.40  3.000
 OLF  C25   C14  C24   119.33  3.000
 OLF  C25   C14  C2    121.24  3.000
 OLF  C24   C14  C2    119.42  3.000
 OLF  F27   C15  C11   117.97  3.000
 OLF  F27   C15  C10   120.42  3.000
 OLF  C11   C15  C10   121.61  3.000
 OLF  C22   C16  C17   118.21  3.000
 OLF  C22   C16  C13   120.97  3.000
 OLF  C17   C16  C13   120.81  3.000
 OLF  H17   C17  C18   118.72  3.000
 OLF  H17   C17  C16   118.97  3.000
 OLF  C18   C17  C16   122.31  3.000
 OLF  C33   C18  C17   120.93  3.000
 OLF  C33   C18  C12   120.96  3.000
 OLF  C17   C18  C12   118.10  3.000
 OLF  H21   C21  C22   119.79  3.000
 OLF  H21   C21  C12   120.27  3.000
 OLF  C22   C21  C12   119.92  3.000
 OLF  H22   C22  C21   119.43  3.000
 OLF  H22   C22  C16   119.67  3.000
 OLF  C21   C22  C16   120.91  3.000
 OLF  H23   C23  C35   108.56  3.000
 OLF  H23   C23  C34   107.38  3.000
 OLF  C35   C23  C34   110.62  3.000
 OLF  H23   C23  C7    109.84  3.000
 OLF  C35   C23  C7    111.06  3.000
 OLF  C34   C23  C7    109.31  3.000
 OLF  H24   C24  C30   119.38  3.000
 OLF  H24   C24  C14   120.08  3.000
 OLF  C30   C24  C14   120.54  3.000
 OLF  H25   C25  C31   119.06  3.000
 OLF  H25   C25  C14   120.28  3.000
 OLF  C31   C25  C14   120.65  3.000
 OLF  CL32  C29  C31   119.34  3.000
 OLF  CL32  C29  C30   119.41  3.000
 OLF  C31   C29  C30   121.25  3.000
 OLF  H30   C30  C29   120.69  3.000
 OLF  H30   C30  C24   120.14  3.000
 OLF  C29   C30  C24   119.16  3.000
 OLF  H31   C31  C29   120.78  3.000
 OLF  H31   C31  C25   120.16  3.000
 OLF  C29   C31  C25   119.06  3.000
 OLF  H33B  C33  H33A  106.94  3.000
 OLF  H33B  C33  H33   107.09  3.000
 OLF  H33A  C33  H33   107.71  3.000
 OLF  H33B  C33  C18   112.33  3.000
 OLF  H33A  C33  C18   110.77  3.000
 OLF  H33   C33  C18   111.74  3.000
 OLF  H34A  C34  H34   106.80  3.000
 OLF  H34A  C34  C37   109.42  3.000
 OLF  H34   C34  C37   109.32  3.000
 OLF  H34A  C34  C23   109.20  3.000
 OLF  H34   C34  C23   110.54  3.000
 OLF  C37   C34  C23   111.44  3.000
 OLF  H35A  C35  H35   106.63  3.000
 OLF  H35A  C35  C36   109.67  3.000
 OLF  H35   C35  C36   109.09  3.000
 OLF  H35A  C35  C23   110.64  3.000
 OLF  H35   C35  C23   109.24  3.000
 OLF  C36   C35  C23   111.45  3.000
 OLF  H36A  C36  H36   106.57  3.000
 OLF  H36A  C36  C38   109.37  3.000
 OLF  H36   C36  C38   110.55  3.000
 OLF  H36A  C36  C35   109.17  3.000
 OLF  H36   C36  C35   109.68  3.000
 OLF  C38   C36  C35   111.37  3.000
 OLF  H37A  C37  H37   106.54  3.000
 OLF  H37A  C37  C38   110.61  3.000
 OLF  H37   C37  C38   109.23  3.000
 OLF  H37A  C37  C34   109.56  3.000
 OLF  H37   C37  C34   109.19  3.000
 OLF  C38   C37  C34   111.58  3.000
 OLF  H38A  C38  H38   106.58  3.000
 OLF  H38A  C38  C37   110.21  3.000
 OLF  H38   C38  C37   109.50  3.000
 OLF  H38A  C38  C36   110.31  3.000
 OLF  H38   C38  C36   109.38  3.000
 OLF  C37   C38  C36   110.77  3.000
 OLF  HN9   N9   C12   116.50  3.000
 OLF  HN9   N9   C6    117.11  3.000
 OLF  C12   N9   C6    126.19  3.000
 OLF  O28   C13  O20   126.87  3.000
 OLF  O28   C13  C16   116.50  3.000
 OLF  O20   C13  C16   116.63  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
 OLF  CONST_01  C5    N3   C2   N1     0.00   0.0  0
 OLF  CONST_04  N3    C5   C4   N1     0.00   0.0  0
 OLF  CONST_05  C10   C5   C4   N1   180.00   0.0  0
 OLF  CONST_06  C11   C8   C4   N1   180.00   0.0  0
 OLF  CONST_07  C5    C4   N1   C2     0.00   0.0  0
 OLF  CONST_08  C8    C4   N1   C2   180.00   0.0  0
 OLF  CONST_09  C4    C5   N3   C2     0.00   0.0  0
 OLF  CONST_10  C10   C5   N3   C2   180.00   0.0  0
 OLF  CONST_11  C30   C24  C14  C2   180.00   0.0  0
 OLF  CONST_12  C31   C25  C14  C2   180.00   0.0  0
 OLF  CONST_13  C4    N1   C2   N3     0.00   0.0  0
 OLF  CONST_16  C8    C4   C5   N3   180.00   0.0  0
 OLF  CONST_17  C15   C10  C5   N3   180.00   0.0  0
 OLF  CONST_18  C14   C2   N1   C4   180.00   0.0  0
 OLF  CONST_19  C15   C10  C5   C4     0.00   0.0  0
 OLF  CONST_20  C15   C11  C8   C4     0.00   0.0  0
 OLF  CONST_21  C14   C2   N3   C5   180.00   0.0  0
 OLF  CONST_22  C11   C8   C4   C5     0.00   0.0  0
 OLF  CONST_23  C11   C15  C10  C5     0.00   0.0  0
 OLF  CONST_24  C10   C5   C4   C8     0.00   0.0  0
 OLF  CONST_25  C10   C15  C11  C8     0.00   0.0  0
 OLF  CONST_26  C16   C17  C18  C12    0.00   0.0  0
 OLF  CONST_27  C16   C22  C21  C12    0.00   0.0  0
 OLF  CONST_28  C29   C30  C24  C14    0.00   0.0  0
 OLF  CONST_29  C29   C31  C25  C14    0.00   0.0  0
 OLF  CONST_30  C21   C22  C16  C17    0.00   0.0  0
 OLF  CONST_31  C21   C12  C18  C17    0.00   0.0  0
 OLF  CONST_32  C22   C21  C12  C18    0.00   0.0  0
 OLF  CONST_33  C22   C16  C17  C18    0.00   0.0  0
 OLF  CONST_34  C31   C25  C14  C24    0.00   0.0  0
 OLF  CONST_35  C31   C29  C30  C24    0.00   0.0  0
 OLF  CONST_36  C30   C24  C14  C25    0.00   0.0  0
 OLF  CONST_37  C30   C29  C31  C25    0.00   0.0  0
 OLF  CONST_38  C7    N1   C2   N3   180.00   0.0  0
 OLF  CONST_39  F26   C11  C8   C4   180.00   0.0  0
 OLF  CONST_40  C7    N1   C4   C5   180.00   0.0  0
 OLF  CONST_41  F27   C15  C10  C5   180.00   0.0  0
 OLF  CONST_42  C14   C2   N1   C7     0.00   0.0  0
 OLF  CONST_43  C8    C4   N1   C7     0.00   0.0  0
 OLF  CONST_44  F27   C15  C11  C8   180.00   0.0  0
 OLF  CONST_45  C17   C18  C12  N9   180.00   0.0  0
 OLF  CONST_46  C22   C21  C12  N9   180.00   0.0  0
 OLF  CONST_47  F26   C11  C15  C10  180.00   0.0  0
 OLF  CONST_48  C18   C17  C16  C13  180.00   0.0  0
 OLF  CONST_49  C21   C22  C16  C13  180.00   0.0  0
 OLF  CONST_50  C33   C18  C17  C16  180.00   0.0  0
 OLF  CONST_51  C33   C18  C12  C21  180.00   0.0  0
 OLF  CONST_52  CL32  C29  C30  C24  180.00   0.0  0
 OLF  CONST_53  CL32  C29  C31  C25  180.00   0.0  0
 OLF  CONST_54  H8    C8   C4   N1     0.00   0.0  0
 OLF  CONST_55  H24   C24  C14  C2     0.00   0.0  0
 OLF  CONST_56  H25   C25  C14  C2     0.00   0.0  0
 OLF  CONST_57  H10   C10  C5   N3     0.00   0.0  0
 OLF  CONST_58  H17   C17  C18  C12  180.00   0.0  0
 OLF  CONST_59  H22   C22  C21  C12  180.00   0.0  0
 OLF  CONST_60  H30   C30  C24  C14  180.00   0.0  0
 OLF  CONST_61  H31   C31  C25  C14  180.00   0.0  0
 OLF  CONST_62  H21   C21  C22  C16  180.00   0.0  0
 OLF  CONST_66  C12   N9   C6   C7   180.00   0.0  0
 OLF  CONST_67  O19   C6   N9   C12    0.00   0.0  0
 OLF  Var_01    C38   C37  C34  C23  -55.45  30.0  1
 OLF  Var_02    C38   C36  C35  C23   56.09  30.0  1
 OLF  Var_03    C36   C38  C37  C34   55.50  30.0  1
 OLF  Var_04    C37   C38  C36  C35  -55.74  30.0  1
 OLF  Var_05    O20   C13  C16  C17   -0.92  30.0  2
 OLF  Var_06    H33   C33  C18  C12   55.62  30.0  2

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
 OLF  chir_01  C7   N1   C6   C23  positiv
 OLF  chir_02  C23  C35  C34  C7   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
 OLF  plan-1  C12   0.020
 OLF  plan-1  C16   0.020
 OLF  plan-1  C17   0.020
 OLF  plan-1  C18   0.020
 OLF  plan-1  C21   0.020
 OLF  plan-1  C22   0.020
 OLF  plan-1  C33   0.020
 OLF  plan-1  H17   0.020
 OLF  plan-1  H21   0.020
 OLF  plan-1  H22   0.020
 OLF  plan-1  N9    0.020
 OLF  plan-1  C13   0.020
 OLF  plan-2  C2    0.020
 OLF  plan-2  C14   0.020
 OLF  plan-2  C24   0.020
 OLF  plan-2  C25   0.020
 OLF  plan-2  C29   0.020
 OLF  plan-2  C30   0.020
 OLF  plan-2  C31   0.020
 OLF  plan-2  CL32  0.020
 OLF  plan-2  H24   0.020
 OLF  plan-2  H25   0.020
 OLF  plan-2  H30   0.020
 OLF  plan-2  H31   0.020
 OLF  plan-3  N1    0.020
 OLF  plan-3  C2    0.020
 OLF  plan-3  N3    0.020
 OLF  plan-3  C4    0.020
 OLF  plan-3  C5    0.020
 OLF  plan-3  C7    0.020
 OLF  plan-3  C8    0.020
 OLF  plan-3  C10   0.020
 OLF  plan-3  C11   0.020
 OLF  plan-3  C14   0.020
 OLF  plan-3  C15   0.020
 OLF  plan-3  F26   0.020
 OLF  plan-3  F27   0.020
 OLF  plan-3  H8    0.020
 OLF  plan-3  H10   0.020
 OLF  plan-4  C6    0.020
 OLF  plan-4  C7    0.020
 OLF  plan-4  C12   0.020
 OLF  plan-4  HN9   0.020
 OLF  plan-4  N9    0.020
 OLF  plan-4  O19   0.020
 OLF  plan-5  C16   0.020
 OLF  plan-5  O20   0.020
 OLF  plan-5  O28   0.020
 OLF  plan-5  C13   0.020

