# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 09:42:32 2020
#   Inital geometry file: a 165 line input string
#   Ligand name: (2~{S})-2-azanyl-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butane-1,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CC(=O)N1CCN(CC1)C(c2ccc(F)cc2)c3ccc(F)cc3)C(=O)N4Cc5ccccc5C4
#
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
 9XH  9XH  (2~{S})-2-azanyl-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butane-1,4-dione  ligand  67  37  .  2022-07-24  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_9XH
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
 9XH  C1   C  CR16  0  -0.314   7.4805   2.3930  -0.9615
 9XH  C2   C  CR16  0  -0.254   7.5053   2.8435  -2.2757
 9XH  C3   C  CR16  0  -0.257   6.7319   2.2214  -3.2520
 9XH  C4   C  CR16  0  -0.312   5.9228   1.1394  -2.9275
 9XH  C5   C  CR56  0   0.053   5.9025   0.6957  -1.6151
 9XH  C6   C  CR56  0   0.046   6.6703   1.3148  -0.6425
 9XH  C7   C  CH2   0  -0.278   6.4726   0.6575   0.6863
 9XH  C12  C  CH1   0  -0.224   3.9379  -2.1799   0.9828
 9XH  N13  N  NH2   0  -0.785   4.1105  -3.3658   1.7952
 9XH  C18  C  CH2   0  -0.315  -0.9936  -2.5361   0.3931
 9XH  C19  C  CH2   0  -0.286  -1.8348  -1.6190  -0.4757
 9XH  C21  C  CH2   0  -0.283  -1.0159   0.2749   0.6879
 9XH  C23  C  CH1   0  -0.164  -3.1191   0.4405  -0.4739
 9XH  C24  C  CR6   0   0.107  -4.3424  -0.3040  -0.9727
 9XH  C27  C  CR6   0   0.513  -6.6254  -1.5684  -1.8920
 9XH  C30  C  CR16  0  -0.301  -4.7661  -0.1389  -2.2848
 9XH  C31  C  CR6   0   0.100  -3.5923   1.6067   0.3735
 9XH  C32  C  CR16  0  -0.278  -3.8995   1.4457   1.7222
 9XH  C33  C  CR16  0  -0.396  -4.3970   2.5000   2.4727
 9XH  C34  C  CR6   0   0.512  -4.5896   3.7207   1.8534
 9XH  C36  C  CR16  0  -0.398  -4.2911   3.9203   0.5206
 9XH  C37  C  CR16  0  -0.290  -3.7882   2.8523  -0.2110
 9XH  N8   N  NR5   0  -0.506   5.4956  -0.3836   0.3817
 9XH  C9   C  CH2   0  -0.293   5.1228  -0.4396  -1.0300
 9XH  C10  C  C     0   0.575   5.0227  -1.1761   1.3558
 9XH  O11  O  O     0  -0.504   5.4095  -1.0719   2.5130
 9XH  C14  C  CH2   0  -0.622   2.5869  -1.4649   1.1495
 9XH  O16  O  O     0  -0.505   1.6250  -3.3061  -0.0347
 9XH  N17  N  NT    0  -0.463   0.1814  -1.8412   0.8838
 9XH  N20  N  NT    0  -0.431  -2.2188  -0.4281   0.2688
 9XH  C22  C  CH2   0  -0.321  -0.1544  -0.6097   1.5719
 9XH  C25  C  CR16  0  -0.267  -5.0886  -1.1235  -0.1277
 9XH  C26  C  CR16  0  -0.396  -6.2309  -1.7637  -0.5805
 9XH  F28  F  F     0  -0.317  -7.7334  -2.1857  -2.3360
 9XH  C29  C  CR16  0  -0.398  -5.9128  -0.7654  -2.7577
 9XH  F35  F  F     0  -0.317  -5.0761   4.7462   2.5733
 9XH  H1   H  HCR6  0   0.255   8.0847   2.8784  -0.2053
 9XH  H2   H  HCR6  0   0.258   8.1296   3.6866  -2.5420
 9XH  H3   H  HCR6  0   0.258   6.7607   2.5837  -4.2713
 9XH  H4   H  HCR6  0   0.254   5.3200   0.6578  -3.6877
 9XH  H5   H  HCH2  0   0.261   7.4006   0.2318   1.0789
 9XH  H6   H  HCH1  0   0.267   4.0511  -2.4839  -0.0587
 9XH  H7   H  HNH2  0   0.340   3.9573  -3.1435   2.7711
 9XH  H8   H  HNH2  0   0.352   3.4088  -4.0461   1.5359
 9XH  H11  H  HCH2  0   0.244  -1.5891  -2.8699   1.2490
 9XH  H12  H  HCH2  0   0.268  -0.6944  -3.4148  -0.1709
 9XH  H13  H  HCH2  0   0.209  -1.2747  -1.3607  -1.3898
 9XH  H14  H  HCH2  0   0.258  -2.7222  -2.1687  -0.7882
 9XH  H15  H  HCH2  0   0.211  -0.4238   0.6092  -0.1811
 9XH  H16  H  HCH2  0   0.259  -1.2816   1.1650   1.2574
 9XH  H17  H  HCH1  0   0.239  -2.6119   0.8599  -1.3607
 9XH  H18  H  HCR6  0   0.261  -4.1942   0.4891  -2.9571
 9XH  H19  H  HCR6  0   0.265  -3.7287   0.4900   2.2007
 9XH  H20  H  HCR6  0   0.278  -4.6284   2.3730   3.5222
 9XH  H21  H  HCR6  0   0.279  -4.4425   4.8884   0.0610
 9XH  H22  H  HCR6  0   0.259  -3.5433   2.9997  -1.2562
 9XH  H23  H  HCH2  0   0.264   4.0475  -0.3053  -1.1757
 9XH  H24  H  HCH2  0   0.282   2.4444  -1.2435   2.2109
 9XH  H25  H  HCH2  0   0.282   2.5891  -0.4960   0.6374
 9XH  H29  H  HCH2  0   0.277   0.7388  -0.0634   1.8598
 9XH  H30  H  HCH2  0   0.248  -0.7015  -0.8505   2.4888
 9XH  H31  H  HCR6  0   0.264  -4.7710  -1.2811   0.8953
 9XH  H32  H  HCR6  0   0.279  -6.8038  -2.4071   0.0744
 9XH  H33  H  HCR6  0   0.279  -6.2365  -0.6331  -3.7816
 9XH  H9   H  HCH2  0   0.272   5.3984  -1.3961  -1.4836
 9XH  H10  H  HCH2  0   0.261   6.0893   1.3506   1.4401
 9XH  C15  C  C     0   0.586   1.4251  -2.2862   0.6157

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
 9XH  F28  C27  single    1.344  0.020  1.344
 9XH  C3   C2   aromatic  1.392  0.020  1.392
 9XH  C3   C4   aromatic  1.389  0.020  1.389
 9XH  C27  C26  aromatic  1.383  0.020  1.383
 9XH  C27  C29  aromatic  1.379  0.020  1.379
 9XH  C26  C25  aromatic  1.385  0.020  1.385
 9XH  C2   C1   aromatic  1.389  0.020  1.389
 9XH  C4   C5   aromatic  1.386  0.020  1.386
 9XH  C29  C30  aromatic  1.390  0.020  1.390
 9XH  C33  C32  aromatic  1.387  0.020  1.387
 9XH  C33  C34  aromatic  1.382  0.020  1.382
 9XH  C32  C31  aromatic  1.393  0.020  1.393
 9XH  C25  C24  aromatic  1.394  0.020  1.394
 9XH  O16  C15  double    1.226  0.020  1.226
 9XH  C30  C24  aromatic  1.389  0.020  1.389
 9XH  C24  C23  single    1.516  0.020  1.516
 9XH  C1   C6   aromatic  1.386  0.020  1.386
 9XH  C5   C6   aromatic  1.385  0.020  1.385
 9XH  C5   C9   single    1.496  0.020  1.496
 9XH  F35  C34  single    1.344  0.020  1.344
 9XH  C34  C36  aromatic  1.380  0.020  1.380
 9XH  C6   C7   single    1.496  0.020  1.496
 9XH  C31  C23  single    1.517  0.020  1.517
 9XH  C31  C37  aromatic  1.390  0.020  1.390
 9XH  C23  N20  single    1.455  0.020  1.455
 9XH  C22  N17  single    1.450  0.020  1.450
 9XH  C22  C21  single    1.519  0.020  1.519
 9XH  C9   N8   single    1.461  0.020  1.461
 9XH  N17  C15  single    1.348  0.020  1.348
 9XH  N17  C18  single    1.451  0.020  1.451
 9XH  C15  C14  single    1.520  0.020  1.520
 9XH  C18  C19  single    1.518  0.020  1.518
 9XH  C7   N8   single    1.460  0.020  1.460
 9XH  N8   C10  single    1.342  0.020  1.342
 9XH  C36  C37  aromatic  1.389  0.020  1.389
 9XH  C12  C14  single    1.538  0.020  1.538
 9XH  C12  C10  single    1.524  0.020  1.524
 9XH  C12  N13  single    1.448  0.020  1.448
 9XH  N20  C21  single    1.455  0.020  1.455
 9XH  N20  C19  single    1.456  0.020  1.456
 9XH  C10  O11  double    1.225  0.020  1.225
 9XH  C1   H1   single    0.930  0.020  1.080
 9XH  C2   H2   single    0.930  0.020  1.080
 9XH  C3   H3   single    0.930  0.020  1.080
 9XH  C4   H4   single    0.930  0.020  1.080
 9XH  C7   H5   single    0.970  0.020  1.090
 9XH  C12  H6   single    0.970  0.020  1.090
 9XH  N13  H7   single    0.890  0.020  1.040
 9XH  N13  H8   single    0.890  0.020  1.040
 9XH  C18  H11  single    0.970  0.020  1.090
 9XH  C18  H12  single    0.970  0.020  1.090
 9XH  C19  H13  single    0.970  0.020  1.090
 9XH  C19  H14  single    0.970  0.020  1.090
 9XH  C21  H15  single    0.970  0.020  1.090
 9XH  C21  H16  single    0.970  0.020  1.090
 9XH  C23  H17  single    0.970  0.020  1.090
 9XH  C30  H18  single    0.930  0.020  1.080
 9XH  C32  H19  single    0.930  0.020  1.080
 9XH  C33  H20  single    0.930  0.020  1.080
 9XH  C36  H21  single    0.930  0.020  1.080
 9XH  C37  H22  single    0.930  0.020  1.080
 9XH  C9   H23  single    0.970  0.020  1.090
 9XH  C14  H24  single    0.970  0.020  1.090
 9XH  C14  H25  single    0.970  0.020  1.090
 9XH  C22  H29  single    0.970  0.020  1.090
 9XH  C22  H30  single    0.970  0.020  1.090
 9XH  C25  H31  single    0.930  0.020  1.080
 9XH  C26  H32  single    0.930  0.020  1.080
 9XH  C29  H33  single    0.930  0.020  1.080
 9XH  C9   H9   single    0.970  0.020  1.090
 9XH  C7   H10  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
 9XH  H1   C1   C6   120.94  3.000
 9XH  H1   C1   C2   120.34  3.000
 9XH  C6   C1   C2   118.72  3.000
 9XH  H2   C2   C3   119.73  3.000
 9XH  H2   C2   C1   119.71  3.000
 9XH  C3   C2   C1   120.56  3.000
 9XH  H3   C3   C4   119.75  3.000
 9XH  H3   C3   C2   119.75  3.000
 9XH  C4   C3   C2   120.51  3.000
 9XH  H4   C4   C5   120.94  3.000
 9XH  H4   C4   C3   120.43  3.000
 9XH  C5   C4   C3   118.63  3.000
 9XH  C9   C5   C6   110.70  3.000
 9XH  C9   C5   C4   128.39  3.000
 9XH  C6   C5   C4   120.92  3.000
 9XH  C7   C6   C5   110.74  3.000
 9XH  C7   C6   C1   128.59  3.000
 9XH  C5   C6   C1   120.67  3.000
 9XH  H10  C7   H5   107.26  3.000
 9XH  H10  C7   N8   111.18  3.000
 9XH  H5   C7   N8   111.41  3.000
 9XH  H10  C7   C6   112.35  3.000
 9XH  H5   C7   C6   112.20  3.000
 9XH  N8   C7   C6   102.51  3.000
 9XH  H6   C12  C14  108.92  3.000
 9XH  H6   C12  C10  110.08  3.000
 9XH  C14  C12  C10  107.01  3.000
 9XH  H6   C12  N13  107.16  3.000
 9XH  C10  C12  N13  108.50  3.000
 9XH  C14  C12  N13  115.14  3.000
 9XH  H8   N13  H7   106.86  3.000
 9XH  H8   N13  C12  108.94  3.000
 9XH  H7   N13  C12  110.05  3.000
 9XH  H12  C18  H11  108.00  3.000
 9XH  H12  C18  N17  109.88  3.000
 9XH  H11  C18  N17  108.80  3.000
 9XH  H12  C18  C19  110.13  3.000
 9XH  H11  C18  C19  109.29  3.000
 9XH  N17  C18  C19  110.68  3.000
 9XH  H14  C19  H13  107.10  3.000
 9XH  H14  C19  N20  110.15  3.000
 9XH  H13  C19  N20  111.48  3.000
 9XH  H14  C19  C18  108.11  3.000
 9XH  H13  C19  C18  109.54  3.000
 9XH  N20  C19  C18  110.34  3.000
 9XH  H16  C21  H15  107.16  3.000
 9XH  H16  C21  C22  108.06  3.000
 9XH  H15  C21  C22  109.30  3.000
 9XH  H16  C21  N20  110.10  3.000
 9XH  H15  C21  N20  111.30  3.000
 9XH  C22  C21  N20  110.81  3.000
 9XH  H17  C23  N20  110.64  3.000
 9XH  H17  C23  C31  107.45  3.000
 9XH  N20  C23  C31  111.52  3.000
 9XH  H17  C23  C24  107.02  3.000
 9XH  N20  C23  C24  111.96  3.000
 9XH  C31  C23  C24  108.03  3.000
 9XH  C25  C24  C30  118.65  3.000
 9XH  C30  C24  C23  119.91  3.000
 9XH  C25  C24  C23  121.41  3.000
 9XH  C29  C27  F28  119.09  3.000
 9XH  C29  C27  C26  122.00  3.000
 9XH  F28  C27  C26  118.91  3.000
 9XH  H18  C30  C29  119.07  3.000
 9XH  H18  C30  C24  119.62  3.000
 9XH  C29  C30  C24  121.31  3.000
 9XH  C37  C31  C32  118.67  3.000
 9XH  C37  C31  C23  119.86  3.000
 9XH  C32  C31  C23  121.39  3.000
 9XH  H19  C32  C33  119.26  3.000
 9XH  H19  C32  C31  119.70  3.000
 9XH  C33  C32  C31  121.03  3.000
 9XH  H20  C33  C34  120.56  3.000
 9XH  H20  C33  C32  120.82  3.000
 9XH  C34  C33  C32  118.62  3.000
 9XH  F35  C34  C36  119.02  3.000
 9XH  C36  C34  C33  122.02  3.000
 9XH  F35  C34  C33  118.96  3.000
 9XH  H21  C36  C37  120.98  3.000
 9XH  H21  C36  C34  120.61  3.000
 9XH  C37  C36  C34  118.41  3.000
 9XH  H22  C37  C36  119.03  3.000
 9XH  H22  C37  C31  119.72  3.000
 9XH  C36  C37  C31  121.24  3.000
 9XH  C10  N8   C9   126.07  3.000
 9XH  C10  N8   C7   120.37  3.000
 9XH  C9   N8   C7   113.56  3.000
 9XH  H9   C9   H23  107.46  3.000
 9XH  H9   C9   N8   111.71  3.000
 9XH  H23  C9   N8   112.02  3.000
 9XH  H9   C9   C5   111.71  3.000
 9XH  H23  C9   C5   111.54  3.000
 9XH  N8   C9   C5   102.46  3.000
 9XH  O11  C10  N8   121.63  3.000
 9XH  O11  C10  C12  120.80  3.000
 9XH  N8   C10  C12  117.53  3.000
 9XH  H25  C14  H24  105.96  3.000
 9XH  H25  C14  C15  108.38  3.000
 9XH  H24  C14  C15  110.53  3.000
 9XH  H25  C14  C12  111.02  3.000
 9XH  H24  C14  C12  108.29  3.000
 9XH  C15  C14  C12  112.48  3.000
 9XH  C22  N17  C18  112.32  3.000
 9XH  C18  N17  C15  121.46  3.000
 9XH  C22  N17  C15  126.05  3.000
 9XH  C23  N20  C21  111.73  3.000
 9XH  C21  N20  C19  108.94  3.000
 9XH  C23  N20  C19  112.99  3.000
 9XH  H30  C22  H29  107.44  3.000
 9XH  H30  C22  N17  109.05  3.000
 9XH  H29  C22  N17  111.26  3.000
 9XH  H30  C22  C21  109.40  3.000
 9XH  H29  C22  C21  109.14  3.000
 9XH  N17  C22  C21  110.48  3.000
 9XH  H31  C25  C26  118.90  3.000
 9XH  H31  C25  C24  120.10  3.000
 9XH  C26  C25  C24  120.99  3.000
 9XH  H32  C26  C25  120.89  3.000
 9XH  H32  C26  C27  120.44  3.000
 9XH  C25  C26  C27  118.67  3.000
 9XH  H33  C29  C30  120.91  3.000
 9XH  H33  C29  C27  120.71  3.000
 9XH  C30  C29  C27  118.38  3.000
 9XH  N17  C15  O16  122.05  3.000
 9XH  N17  C15  C14  117.20  3.000
 9XH  O16  C15  C14  120.75  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
 9XH  CONST_01  C4   C3   C2   C1      0.00   0.0  0
 9XH  CONST_02  C4   C5   C6   C1      0.00   0.0  0
 9XH  CONST_03  C5   C4   C3   C2      0.00   0.0  0
 9XH  CONST_04  C5   C6   C1   C2      0.00   0.0  0
 9XH  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 9XH  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 9XH  CONST_07  C27  C26  C25  C24     0.00   0.0  0
 9XH  CONST_08  C27  C29  C30  C24     0.00   0.0  0
 9XH  CONST_09  C26  C27  C29  C30     0.00   0.0  0
 9XH  CONST_10  C26  C25  C24  C30     0.00   0.0  0
 9XH  CONST_11  C34  C33  C32  C31     0.00   0.0  0
 9XH  CONST_12  C34  C36  C37  C31     0.00   0.0  0
 9XH  CONST_13  C36  C34  C33  C32     0.00   0.0  0
 9XH  CONST_14  C36  C37  C31  C32     0.00   0.0  0
 9XH  CONST_15  C37  C31  C32  C33     0.00   0.0  0
 9XH  CONST_16  C37  C36  C34  C33     0.00   0.0  0
 9XH  CONST_17  C29  C27  C26  C25     0.00   0.0  0
 9XH  CONST_18  C29  C30  C24  C25     0.00   0.0  0
 9XH  CONST_19  C26  C25  C24  C23   180.00   0.0  0
 9XH  CONST_20  C29  C30  C24  C23   180.00   0.0  0
 9XH  CONST_21  C33  C32  C31  C23   180.00   0.0  0
 9XH  CONST_22  C36  C37  C31  C23   180.00   0.0  0
 9XH  CONST_23  F28  C27  C29  C30   180.00   0.0  0
 9XH  CONST_24  F35  C34  C33  C32   180.00   0.0  0
 9XH  CONST_25  F35  C34  C36  C37   180.00   0.0  0
 9XH  CONST_26  F28  C27  C26  C25   180.00   0.0  0
 9XH  CONST_27  H3   C3   C2   C1    180.00   0.0  0
 9XH  CONST_28  H4   C4   C3   C2    180.00   0.0  0
 9XH  CONST_29  H1   C1   C2   C3    180.00   0.0  0
 9XH  CONST_30  H2   C2   C3   C4    180.00   0.0  0
 9XH  CONST_31  H32  C26  C25  C24   180.00   0.0  0
 9XH  CONST_32  H33  C29  C30  C24   180.00   0.0  0
 9XH  CONST_33  H31  C25  C26  C27   180.00   0.0  0
 9XH  CONST_34  H18  C30  C29  C27   180.00   0.0  0
 9XH  CONST_35  H20  C33  C32  C31   180.00   0.0  0
 9XH  CONST_36  H21  C36  C37  C31   180.00   0.0  0
 9XH  CONST_37  H22  C37  C31  C32   180.00   0.0  0
 9XH  CONST_38  H19  C32  C33  C34   180.00   0.0  0
 9XH  CONST_39  C12  C10  N8   C7    180.00   0.0  0
 9XH  CONST_40  O11  C10  N8   C7      0.00   0.0  0
 9XH  CONST_41  C9   N8   C10  C12     0.00   0.0  0
 9XH  CONST_42  O16  C15  N17  C18     0.00   0.0  0
 9XH  CONST_43  C14  C15  N17  C18   180.00   0.0  0
 9XH  CONST_44  O11  C10  N8   C9    180.00   0.0  0
 9XH  CONST_45  C22  N17  C15  C14     0.00   0.0  0
 9XH  CONST_46  C22  N17  C15  O16   180.00   0.0  0
 9XH  Var_01    N8   C7   C6   C1    178.95  30.0  1
 9XH  Var_02    N8   C9   C5   C4   -178.67  30.0  1
 9XH  Var_03    C7   N8   C9   C5     -2.19  30.0  1
 9XH  Var_04    C9   N8   C7   C6      2.04  30.0  1
 9XH  Var_05    C21  C22  N17  C18   -53.93  30.0  1
 9XH  Var_06    C21  N20  C19  C18    59.96  30.0  1
 9XH  Var_07    C22  N17  C18  C19    54.39  30.0  1
 9XH  Var_08    C22  C21  N20  C19   -59.88  30.0  1
 9XH  Var_09    N20  C21  C22  N17    56.77  30.0  1
 9XH  Var_10    N20  C19  C18  N17   -57.29  30.0  1
 9XH  Var_11    C24  C23  N20  C19    53.90  30.0  1
 9XH  Var_12    C32  C31  C23  C24    84.54  30.0  2
 9XH  Var_13    N17  C15  C14  C12   170.72  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
 9XH  chir_01  C12  C14  C10  N13  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
 9XH  plan-1  C23  0.020
 9XH  plan-1  C24  0.020
 9XH  plan-1  C27  0.020
 9XH  plan-1  C30  0.020
 9XH  plan-1  C25  0.020
 9XH  plan-1  C26  0.020
 9XH  plan-1  F28  0.020
 9XH  plan-1  C29  0.020
 9XH  plan-1  H18  0.020
 9XH  plan-1  H31  0.020
 9XH  plan-1  H32  0.020
 9XH  plan-1  H33  0.020
 9XH  plan-2  C23  0.020
 9XH  plan-2  C31  0.020
 9XH  plan-2  C32  0.020
 9XH  plan-2  C33  0.020
 9XH  plan-2  C34  0.020
 9XH  plan-2  C36  0.020
 9XH  plan-2  C37  0.020
 9XH  plan-2  F35  0.020
 9XH  plan-2  H19  0.020
 9XH  plan-2  H20  0.020
 9XH  plan-2  H21  0.020
 9XH  plan-2  H22  0.020
 9XH  plan-3  C1   0.020
 9XH  plan-3  C2   0.020
 9XH  plan-3  C3   0.020
 9XH  plan-3  C4   0.020
 9XH  plan-3  C5   0.020
 9XH  plan-3  C6   0.020
 9XH  plan-3  C7   0.020
 9XH  plan-3  C9   0.020
 9XH  plan-3  H1   0.020
 9XH  plan-3  H2   0.020
 9XH  plan-3  H3   0.020
 9XH  plan-3  H4   0.020
 9XH  plan-4  C7   0.020
 9XH  plan-4  C12  0.020
 9XH  plan-4  N8   0.020
 9XH  plan-4  C9   0.020
 9XH  plan-4  C10  0.020
 9XH  plan-4  O11  0.020
 9XH  plan-5  C18  0.020
 9XH  plan-5  C14  0.020
 9XH  plan-5  O16  0.020
 9XH  plan-5  N17  0.020
 9XH  plan-5  C22  0.020
 9XH  plan-5  C15  0.020

