# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 10:53:32 2022
#   Inital geometry file: a 136 line input string
#   Ligand name: (2~{S})-2-[[4-fluoranyl-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc2C[C@@H](CC3(F)CCN(CC3)Cc4cccc(F)c4)C(=O)c2cc1OC
#
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
 H1R  H1R  "(2S)-2-[[4-fluoranyl-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one"
  ligand  57  30  .  2022-08-10  2022-08-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_H1R
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
 H1R  C1   C  CH3   0  -0.441  -45.2020   -2.3056  -27.1809
 H1R  C3   C  CR6   0   0.340  -44.5926   -4.1414  -28.5428
 H1R  C4   C  CR16  0  -0.456  -44.7608   -5.0525  -27.5108
 H1R  C5   C  CR56  0   0.103  -44.5228   -6.4005  -27.7571
 H1R  C6   C  CR56  0  -0.026  -44.1246   -6.8134  -29.0111
 H1R  C7   C  CR16  0  -0.421  -43.9547   -5.9137  -30.0688
 H1R  C8   C  CR6   0   0.312  -44.1846   -4.5759  -29.8384
 H1R  C10  C  CH3   0  -0.438  -43.6492   -3.9594  -32.0528
 H1R  C11  C  CR5   0   0.364  -43.9449   -8.2619  -29.0219
 H1R  C13  C  CR15  0  -0.405  -44.1086   -8.7609  -27.5854
 H1R  C14  C  CH2   0  -0.478  -44.8932  -10.0684  -27.5115
 H1R  C15  C  CT    0   0.409  -44.6855  -10.8911  -26.2464
 H1R  C17  C  CH2   0  -0.493  -45.0837  -10.1694  -24.9576
 H1R  C18  C  CH2   0  -0.281  -45.5397  -11.1377  -23.8650
 H1R  C21  C  CR6   0   0.099  -43.7925  -14.2420  -22.6905
 H1R  C22  C  CR16  0  -0.324  -44.0731  -15.4867  -22.1360
 H1R  C23  C  CR16  0  -0.223  -43.0818  -16.4534  -22.0286
 H1R  C24  C  CR16  0  -0.424  -41.7962  -16.2012  -22.4849
 H1R  C25  C  CR6   0   0.543  -41.5410  -14.9626  -23.0433
 H1R  C27  C  CR16  0  -0.447  -42.5050  -13.9812  -23.1533
 H1R  C28  C  CH2   0  -0.251  -45.1002  -13.1276  -25.1375
 H1R  C29  C  CH2   0  -0.533  -45.4205  -12.2166  -26.3248
 H1R  C30  C  CH2   0  -0.497  -44.6777   -7.5570  -26.8136
 H1R  F16  F  F     0  -0.396  -43.3059  -11.1853  -26.1755
 H1R  F26  F  F     0  -0.319  -40.3023  -14.7033  -23.4986
 H1R  N19  N  NT    0  -0.428  -44.7764  -12.3664  -23.9392
 H1R  O2   O  O2    0  -0.449  -44.7884   -2.8250  -28.4309
 H1R  O9   O  O2    0  -0.459  -44.0585   -3.5970  -30.7506
 H1R  O12  O  O     0  -0.404  -43.6902   -8.9529  -29.9857
 H1R  H1   H  HCH3  0   0.265  -45.3006   -1.2314  -27.3132
 H1R  H2   H  HCH3  0   0.234  -46.1666   -2.7149  -26.8713
 H1R  H3   H  HCH3  0   0.234  -44.4653   -2.5003  -26.3978
 H1R  H4   H  HCR6  0   0.282  -45.0748   -4.7287  -26.5271
 H1R  H5   H  HCR6  0   0.283  -43.6429   -6.2777  -31.0392
 H1R  H6   H  HCH3  0   0.261  -43.6021   -3.0394  -32.6299
 H1R  H7   H  HCH3  0   0.229  -42.6615   -4.4283  -32.0534
 H1R  H8   H  HCH3  0   0.229  -44.3608   -4.6393  -32.5294
 H1R  H9   H  HCR5  0   0.297  -43.0839   -8.9429  -27.2384
 H1R  H10  H  HCH2  0   0.248  -45.9620   -9.8630  -27.6206
 H1R  H11  H  HCH2  0   0.250  -44.6095  -10.6929  -28.3632
 H1R  H12  H  HCH2  0   0.246  -44.2368   -9.5753  -24.6085
 H1R  H13  H  HCH2  0   0.243  -45.8949   -9.4689  -25.1622
 H1R  H14  H  HCH2  0   0.245  -45.3799  -10.6814  -22.8868
 H1R  H15  H  HCH2  0   0.201  -46.6242  -11.3180  -23.9457
 H1R  H16  H  HCH2  0   0.257  -44.7232  -12.5149  -21.8813
 H1R  H17  H  HCH2  0   0.213  -45.8433  -13.6472  -22.6235
 H1R  H18  H  HCR6  0   0.251  -45.0748  -15.7037  -21.7854
 H1R  H19  H  HCR6  0   0.263  -43.3123  -17.4169  -21.5932
 H1R  H20  H  HCR6  0   0.274  -41.0158  -16.9475  -22.4140
 H1R  H21  H  HCR6  0   0.264  -42.2671  -13.0263  -23.6058
 H1R  H22  H  HCH2  0   0.204  -45.9630  -13.7912  -24.9640
 H1R  H23  H  HCH2  0   0.235  -44.2588  -13.7786  -25.3833
 H1R  H24  H  HCH2  0   0.246  -46.4907  -11.9967  -26.3566
 H1R  H25  H  HCH2  0   0.257  -45.1857  -12.7332  -27.2579
 H1R  H26  H  HCH2  0   0.264  -44.1653   -7.3840  -25.8660
 H1R  H27  H  HCH2  0   0.264  -45.7348   -7.7018  -26.5742
 H1R  C20  C  CH2   0  -0.315  -44.8551  -13.1727  -22.7464

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
 H1R  C10  O9   single    1.412  0.020  1.412
 H1R  O9   C8   single    1.344  0.020  1.344
 H1R  C7   C8   aromatic  1.377  0.020  1.377
 H1R  C7   C6   aromatic  1.399  0.020  1.399
 H1R  C8   C3   aromatic  1.426  0.020  1.426
 H1R  O12  C11  double    1.213  0.020  1.213
 H1R  C6   C11  single    1.460  0.020  1.460
 H1R  C6   C5   aromatic  1.379  0.020  1.379
 H1R  C11  C13  single    1.529  0.020  1.529
 H1R  C3   O2   single    1.336  0.020  1.336
 H1R  C3   C4   aromatic  1.387  0.020  1.387
 H1R  O2   C1   single    1.415  0.020  1.415
 H1R  C5   C4   aromatic  1.391  0.020  1.391
 H1R  C5   C30  single    1.501  0.020  1.501
 H1R  C13  C14  single    1.527  0.020  1.527
 H1R  C13  C30  single    1.539  0.020  1.539
 H1R  C14  C15  single    1.523  0.020  1.523
 H1R  F16  C15  single    1.412  0.020  1.412
 H1R  C29  C15  single    1.518  0.020  1.518
 H1R  C29  C28  single    1.530  0.020  1.530
 H1R  C15  C17  single    1.530  0.020  1.530
 H1R  C28  N19  single    1.456  0.020  1.456
 H1R  C17  C18  single    1.529  0.020  1.529
 H1R  N19  C18  single    1.448  0.020  1.448
 H1R  N19  C20  single    1.442  0.020  1.442
 H1R  C22  C23  aromatic  1.389  0.020  1.389
 H1R  C22  C21  aromatic  1.391  0.020  1.391
 H1R  C20  C21  single    1.509  0.020  1.509
 H1R  C23  C24  aromatic  1.387  0.020  1.387
 H1R  C21  C27  aromatic  1.393  0.020  1.393
 H1R  C24  C25  aromatic  1.382  0.020  1.382
 H1R  C27  C25  aromatic  1.380  0.020  1.380
 H1R  C25  F26  single    1.345  0.020  1.345
 H1R  C1   H1   single    0.970  0.020  1.090
 H1R  C1   H2   single    0.970  0.020  1.090
 H1R  C1   H3   single    0.970  0.020  1.090
 H1R  C4   H4   single    0.930  0.020  1.080
 H1R  C7   H5   single    0.930  0.020  1.080
 H1R  C10  H6   single    0.970  0.020  1.090
 H1R  C10  H7   single    0.970  0.020  1.090
 H1R  C10  H8   single    0.970  0.020  1.090
 H1R  C13  H9   single    0.970  0.020  1.090
 H1R  C14  H10  single    0.970  0.020  1.090
 H1R  C14  H11  single    0.970  0.020  1.090
 H1R  C17  H12  single    0.970  0.020  1.090
 H1R  C17  H13  single    0.970  0.020  1.090
 H1R  C18  H14  single    0.970  0.020  1.090
 H1R  C18  H15  single    0.970  0.020  1.090
 H1R  C20  H16  single    0.970  0.020  1.090
 H1R  C20  H17  single    0.970  0.020  1.090
 H1R  C22  H18  single    0.930  0.020  1.080
 H1R  C23  H19  single    0.930  0.020  1.080
 H1R  C24  H20  single    0.930  0.020  1.080
 H1R  C27  H21  single    0.930  0.020  1.080
 H1R  C28  H22  single    0.970  0.020  1.090
 H1R  C28  H23  single    0.970  0.020  1.090
 H1R  C29  H24  single    0.970  0.020  1.090
 H1R  C29  H25  single    0.970  0.020  1.090
 H1R  C30  H26  single    0.970  0.020  1.090
 H1R  C30  H27  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
 H1R  H3   C1   H2   108.98  3.000
 H1R  H3   C1   H1   108.94  3.000
 H1R  H2   C1   H1   108.94  3.000
 H1R  H3   C1   O2   111.75  3.000
 H1R  H2   C1   O2   111.76  3.000
 H1R  H1   C1   O2   106.36  3.000
 H1R  O2   C3   C8   114.73  3.000
 H1R  O2   C3   C4   124.57  3.000
 H1R  C8   C3   C4   120.70  3.000
 H1R  H4   C4   C5   120.05  3.000
 H1R  H4   C4   C3   121.00  3.000
 H1R  C5   C4   C3   118.95  3.000
 H1R  C30  C5   C6   111.76  3.000
 H1R  C30  C5   C4   128.17  3.000
 H1R  C6   C5   C4   120.05  3.000
 H1R  C11  C6   C7   128.15  3.000
 H1R  C11  C6   C5   109.84  3.000
 H1R  C7   C6   C5   122.01  3.000
 H1R  H5   C7   C8   121.66  3.000
 H1R  H5   C7   C6   119.78  3.000
 H1R  C8   C7   C6   118.56  3.000
 H1R  O9   C8   C7   125.35  3.000
 H1R  C7   C8   C3   119.72  3.000
 H1R  O9   C8   C3   114.93  3.000
 H1R  H8   C10  H7   108.73  3.000
 H1R  H8   C10  H6   108.85  3.000
 H1R  H7   C10  H6   108.88  3.000
 H1R  H8   C10  O9   111.89  3.000
 H1R  H7   C10  O9   111.86  3.000
 H1R  H6   C10  O9   106.55  3.000
 H1R  O12  C11  C13  125.65  3.000
 H1R  C13  C11  C6   107.68  3.000
 H1R  O12  C11  C6   126.66  3.000
 H1R  H9   C13  C30  108.45  3.000
 H1R  H9   C13  C14  108.82  3.000
 H1R  C30  C13  C14  117.10  3.000
 H1R  H9   C13  C11  104.55  3.000
 H1R  C30  C13  C11  104.79  3.000
 H1R  C14  C13  C11  112.33  3.000
 H1R  H11  C14  H10  106.44  3.000
 H1R  H11  C14  C15  107.64  3.000
 H1R  H10  C14  C15  108.51  3.000
 H1R  H11  C14  C13  108.55  3.000
 H1R  H10  C14  C13  109.66  3.000
 H1R  C15  C14  C13  115.64  3.000
 H1R  F16  C15  C29  107.08  3.000
 H1R  C29  C15  C17  109.24  3.000
 H1R  F16  C15  C17  108.07  3.000
 H1R  C17  C15  C14  114.17  3.000
 H1R  C29  C15  C14  111.27  3.000
 H1R  F16  C15  C14  106.70  3.000
 H1R  H13  C17  H12  106.69  3.000
 H1R  H13  C17  C18  108.59  3.000
 H1R  H12  C17  C18  110.33  3.000
 H1R  H13  C17  C15  109.78  3.000
 H1R  H12  C17  C15  108.91  3.000
 H1R  C18  C17  C15  112.38  3.000
 H1R  H15  C18  H14  106.15  3.000
 H1R  H15  C18  N19  112.08  3.000
 H1R  H14  C18  N19  108.88  3.000
 H1R  H15  C18  C17  110.15  3.000
 H1R  H14  C18  C17  109.40  3.000
 H1R  N19  C18  C17  110.08  3.000
 H1R  C27  C21  C22  119.11  3.000
 H1R  C27  C21  C20  120.40  3.000
 H1R  C22  C21  C20  120.46  3.000
 H1R  H18  C22  C23  119.71  3.000
 H1R  H18  C22  C21  119.65  3.000
 H1R  C23  C22  C21  120.64  3.000
 H1R  H19  C23  C24  119.44  3.000
 H1R  H19  C23  C22  119.92  3.000
 H1R  C24  C23  C22  120.63  3.000
 H1R  H20  C24  C25  120.75  3.000
 H1R  H20  C24  C23  121.43  3.000
 H1R  C25  C24  C23  117.82  3.000
 H1R  F26  C25  C27  118.64  3.000
 H1R  F26  C25  C24  118.65  3.000
 H1R  C27  C25  C24  122.71  3.000
 H1R  H21  C27  C25  120.45  3.000
 H1R  H21  C27  C21  120.46  3.000
 H1R  C25  C27  C21  119.09  3.000
 H1R  H23  C28  H22  106.25  3.000
 H1R  H23  C28  N19  109.00  3.000
 H1R  H22  C28  N19  111.05  3.000
 H1R  H23  C28  C29  109.97  3.000
 H1R  H22  C28  C29  108.46  3.000
 H1R  N19  C28  C29  111.95  3.000
 H1R  H25  C29  H24  106.31  3.000
 H1R  H25  C29  C28  109.65  3.000
 H1R  H24  C29  C28  110.31  3.000
 H1R  H25  C29  C15  110.68  3.000
 H1R  H24  C29  C15  107.45  3.000
 H1R  C28  C29  C15  112.24  3.000
 H1R  H27  C30  H26  106.55  3.000
 H1R  H27  C30  C13  111.33  3.000
 H1R  H26  C30  C13  112.70  3.000
 H1R  H27  C30  C5   109.84  3.000
 H1R  H26  C30  C5   112.05  3.000
 H1R  C13  C30  C5   104.44  3.000
 H1R  C28  N19  C20  112.11  3.000
 H1R  C20  N19  C18  113.78  3.000
 H1R  C28  N19  C18  111.63  3.000
 H1R  C3   O2   C1   118.59  3.000
 H1R  C10  O9   C8   117.78  3.000
 H1R  H17  C20  H16  106.16  3.000
 H1R  H17  C20  N19  112.43  3.000
 H1R  H16  C20  N19  108.13  3.000
 H1R  H17  C20  C21  108.78  3.000
 H1R  H16  C20  C21  108.16  3.000
 H1R  N19  C20  C21  112.87  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
 H1R  CONST_01  C6   C7   C8   C3      0.00   0.0  0
 H1R  CONST_02  C6   C5   C4   C3      0.00   0.0  0
 H1R  CONST_03  C7   C8   C3   C4      0.00   0.0  0
 H1R  CONST_04  C7   C6   C5   C4      0.00   0.0  0
 H1R  CONST_05  C8   C7   C6   C5      0.00   0.0  0
 H1R  CONST_06  C8   C3   C4   C5      0.00   0.0  0
 H1R  CONST_07  C24  C23  C22  C21     0.00   0.0  0
 H1R  CONST_08  C24  C25  C27  C21     0.00   0.0  0
 H1R  CONST_09  C25  C24  C23  C22     0.00   0.0  0
 H1R  CONST_10  C25  C27  C21  C22     0.00   0.0  0
 H1R  CONST_11  C27  C21  C22  C23     0.00   0.0  0
 H1R  CONST_12  C27  C25  C24  C23     0.00   0.0  0
 H1R  CONST_13  O9   C8   C3   C4    180.00   0.0  0
 H1R  CONST_14  O2   C3   C4   C5    180.00   0.0  0
 H1R  CONST_15  O9   C8   C7   C6    180.00   0.0  0
 H1R  CONST_16  O2   C3   C8   C7    180.00   0.0  0
 H1R  CONST_17  C23  C22  C21  C20   180.00   0.0  0
 H1R  CONST_18  C25  C27  C21  C20   180.00   0.0  0
 H1R  CONST_19  F26  C25  C27  C21   180.00   0.0  0
 H1R  CONST_20  F26  C25  C24  C23   180.00   0.0  0
 H1R  CONST_21  H5   C7   C8   C3    180.00   0.0  0
 H1R  CONST_22  H5   C7   C6   C5    180.00   0.0  0
 H1R  CONST_23  H4   C4   C5   C6    180.00   0.0  0
 H1R  CONST_24  H4   C4   C3   C8    180.00   0.0  0
 H1R  CONST_25  H5   C7   C6   C11     0.00   0.0  0
 H1R  CONST_26  H19  C23  C22  C21   180.00   0.0  0
 H1R  CONST_27  H20  C24  C23  C22   180.00   0.0  0
 H1R  CONST_28  H21  C27  C21  C22   180.00   0.0  0
 H1R  CONST_29  H18  C22  C23  C24   180.00   0.0  0
 H1R  CONST_30  H21  C27  C25  C24   180.00   0.0  0
 H1R  CONST_31  H19  C23  C24  C25   180.00   0.0  0
 H1R  CONST_32  H18  C22  C21  C27   180.00   0.0  0
 H1R  CONST_33  H20  C24  C25  C27   180.00   0.0  0
 H1R  CONST_34  H4   C4   C5   C30     0.00   0.0  0
 H1R  Var_01    C13  C30  C5   C4   -173.24  30.0  1
 H1R  Var_02    C13  C11  C6   C5     -6.56  30.0  1
 H1R  Var_03    C13  C30  C5   C6      8.51  30.0  1
 H1R  Var_04    C13  C11  C6   C7    174.13  30.0  1
 H1R  Var_05    N19  C28  C29  C15    29.35  30.0  1
 H1R  Var_06    N19  C18  C17  C15    35.01  30.0  1
 H1R  Var_07    C28  N19  C18  C17   -68.70  30.0  1
 H1R  Var_08    C29  C28  N19  C18    34.19  30.0  1
 H1R  Var_09    O12  C11  C6   C5    174.53  30.0  1
 H1R  Var_10    O12  C11  C6   C7     -4.78  30.0  1
 H1R  Var_11    C20  N19  C18  C17   163.20  30.0  1
 H1R  Var_12    C21  C20  N19  C18  -164.87  30.0  3
 H1R  Var_13    C29  C28  N19  C20   163.18  30.0  1
 H1R  Var_14    C28  N19  C20  C21    67.28  30.0  2
 H1R  Var_15    N19  C20  C21  C22  -144.18  30.0  2
 H1R  Var_16    N19  C20  C21  C27    37.95  30.0  2
 H1R  Var_17    H26  C30  C5   C4    -50.95  30.0  1
 H1R  Var_18    H27  C30  C5   C4     67.28  30.0  1
 H1R  Var_19    H26  C30  C5   C6    130.80  30.0  1
 H1R  Var_20    H27  C30  C5   C6   -110.98  30.0  1
 H1R  Var_21    H22  C28  C29  C15   152.23  30.0  1
 H1R  Var_22    H23  C28  C29  C15   -91.97  30.0  1
 H1R  Var_23    H14  C18  C17  C15   154.61  30.0  1
 H1R  Var_24    H15  C18  C17  C15   -89.08  30.0  1
 H1R  Var_25    H22  C28  N19  C18   -87.21  30.0  1
 H1R  Var_26    H23  C28  N19  C18   156.07  30.0  1
 H1R  Var_27    H14  C18  N19  C28   171.39  30.0  1
 H1R  Var_28    H15  C18  N19  C28    54.26  30.0  1
 H1R  Var_29    H24  C29  C28  N19   -90.44  30.0  1
 H1R  Var_30    H25  C29  C28  N19   152.80  30.0  1
 H1R  Var_31    H12  C17  C18  N19   -86.75  30.0  1
 H1R  Var_32    H13  C17  C18  N19   156.65  30.0  1
 H1R  Var_33    C8   C3   O2   C1    179.67  30.0  2
 H1R  Var_34    C4   C3   O2   C1     -0.27  30.0  2
 H1R  Var_35    C10  O9   C8   C3    179.63  30.0  1
 H1R  Var_36    C10  O9   C8   C7     -0.41  30.0  1
 H1R  Var_37    H16  C20  N19  C18   -45.26  30.0  3
 H1R  Var_38    H17  C20  N19  C18    71.62  30.0  3
 H1R  Var_39    H22  C28  N19  C20    41.78  30.0  1
 H1R  Var_40    H23  C28  N19  C20   -74.94  30.0  1
 H1R  Var_41    H14  C18  N19  C20    43.29  30.0  1
 H1R  Var_42    H15  C18  N19  C20   -73.84  30.0  1
 H1R  Var_43    H16  C20  C21  C22    96.23  30.0  2
 H1R  Var_44    H17  C20  C21  C22   -18.67  30.0  2
 H1R  Var_45    H16  C20  C21  C27   -81.65  30.0  2
 H1R  Var_46    H17  C20  C21  C27   163.46  30.0  2
 H1R  Var_47    H16  C20  N19  C28  -173.11  30.0  3
 H1R  Var_48    H17  C20  N19  C28   -56.23  30.0  3
 H1R  Var_49    H1   C1   O2   C3   -179.93  30.0  3
 H1R  Var_50    H2   C1   O2   C3    -61.15  30.0  3
 H1R  Var_51    H3   C1   O2   C3     61.29  30.0  3
 H1R  Var_52    H6   C10  O9   C8   -179.66  30.0  3
 H1R  Var_53    H7   C10  O9   C8    -60.79  30.0  3
 H1R  Var_54    H8   C10  O9   C8     61.48  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
 H1R  chir_01  C13  C11  C14  C30  positiv
 H1R  chir_02  C15  C14  C29  C17  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
 H1R  plan-1  C21  0.020
 H1R  plan-1  C22  0.020
 H1R  plan-1  C23  0.020
 H1R  plan-1  C24  0.020
 H1R  plan-1  C25  0.020
 H1R  plan-1  C27  0.020
 H1R  plan-1  F26  0.020
 H1R  plan-1  H18  0.020
 H1R  plan-1  H19  0.020
 H1R  plan-1  H20  0.020
 H1R  plan-1  H21  0.020
 H1R  plan-1  C20  0.020
 H1R  plan-2  C3   0.020
 H1R  plan-2  C4   0.020
 H1R  plan-2  C5   0.020
 H1R  plan-2  C6   0.020
 H1R  plan-2  C7   0.020
 H1R  plan-2  C8   0.020
 H1R  plan-2  C11  0.020
 H1R  plan-2  C30  0.020
 H1R  plan-2  O2   0.020
 H1R  plan-2  O9   0.020
 H1R  plan-2  H4   0.020
 H1R  plan-2  H5   0.020
 H1R  plan-3  C6   0.020
 H1R  plan-3  C11  0.020
 H1R  plan-3  C13  0.020
 H1R  plan-3  O12  0.020

