# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 04:35:43 2020
#   Inital geometry file: a 163 line input string
#   Ligand name: methyl cis-4-[2-(benzoylamino)-6-(piperidin-1-ylmethyl)-1H-benzimidazol-1-yl]cyclohexanecarboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)[C@@H]1CC[C@@H](CC1)n2c(NC(=O)c3ccccc3)nc4ccc(CN5CCCCC5)cc24
#
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
 0UU  0UU  'methyl cis-4-[2-(benzoylamino)-6-(piperidin-1-ylmethyl)-1H-benzimidazol-1-yl]cyclohexanecarboxylate'  ligand  69  35  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_0UU
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
 0UU  C28  C  CH3   0  -0.425  -0.0936  -6.3738  -0.2027
 0UU  O2   O  O2    0  -0.455   0.2780  -5.1289   0.3886
 0UU  C27  C  C     0   0.626  -0.6200  -4.1522   0.3838
 0UU  O3   O  O     0  -0.447  -1.7254  -4.2754  -0.0827
 0UU  C15  C  CH1   0  -0.393  -0.0758  -2.8950   1.0206
 0UU  C16  C  CH2   0  -0.435  -1.1476  -1.8216   1.1390
 0UU  C17  C  CH2   0  -0.490  -0.5969  -0.5401   1.7624
 0UU  C14  C  CH2   0  -0.425   1.1143  -2.3405   0.2296
 0UU  C13  C  CH2   0  -0.465   1.6775  -1.1085   0.9204
 0UU  C12  C  CH1   0  -0.124   0.6593   0.0251   1.1024
 0UU  N2   N  NR5   0  -0.585   0.4258   0.7695  -0.1508
 0UU  C3   C  CR56  0   0.380  -0.7087   0.9556  -0.9280
 0UU  C5   C  CR16  0  -0.355  -2.0577   0.6431  -0.7803
 0UU  C6   C  CR6   0   0.057  -2.9377   1.0046  -1.7894
 0UU  C18  C  CH2   0  -0.304  -4.3893   0.5969  -1.6837
 0UU  N3   N  NT    0  -0.411  -4.8603   0.5639  -0.3190
 0UU  C7   C  CH2   0  -0.271  -6.0081  -0.3026  -0.1319
 0UU  C8   C  CH2   0  -0.434  -6.3458  -0.4394   1.3453
 0UU  C9   C  CH2   0  -0.441  -6.5928   0.9273   1.9709
 0UU  C10  C  CH2   0  -0.433  -5.4101   1.8475   1.6970
 0UU  C11  C  CH2   0  -0.274  -5.0963   1.8943   0.2095
 0UU  C4   C  CR16  0  -0.329  -2.4814   1.6977  -2.9190
 0UU  C2   C  CR16  0  -0.325  -1.1520   2.0475  -3.0572
 0UU  C1   C  CR56  0   0.120  -0.2648   1.6825  -2.0479
 0UU  N1   N  N     0  -0.467   1.0661   1.9871  -1.9308
 0UU  C19  C  CR5   0   0.682   1.4229   1.4485  -0.8069
 0UU  N4   N  NH1   0  -0.775   2.6756   1.5684  -0.2324
 0UU  C20  C  C     0   0.517   3.8572   1.6417  -0.9196
 0UU  O1   O  O     0  -0.428   3.9281   1.6059  -2.1288
 0UU  C21  C  CR6   0  -0.042   5.0704   1.7620  -0.0606
 0UU  C22  C  CR16  0  -0.291   5.1524   1.1907   1.2082
 0UU  C23  C  CR16  0  -0.239   6.3222   1.2938   1.9464
 0UU  C24  C  CR16  0  -0.247   7.4139   1.9764   1.4283
 0UU  C25  C  CR16  0  -0.242   7.3385   2.5452   0.1626
 0UU  C26  C  CR16  0  -0.264   6.1773   2.4281  -0.5838
 0UU  H1   H  HCH3  0   0.238  -0.9403  -6.8237   0.3153
 0UU  H2   H  HCH3  0   0.238  -0.3395  -6.2575  -1.2579
 0UU  H3   H  HCH3  0   0.251   0.7725  -7.0215  -0.1046
 0UU  H4   H  HCH1  0   0.272   0.2846  -3.1684   2.0203
 0UU  H5   H  HCH2  0   0.239  -1.5539  -1.6341   0.1446
 0UU  H6   H  HCH2  0   0.253  -1.9808  -2.1721   1.7517
 0UU  H7   H  HCH2  0   0.261  -1.3708   0.2234   1.8507
 0UU  H8   H  HCH2  0   0.266  -0.3017  -0.7609   2.7918
 0UU  H9   H  HCH2  0   0.259   1.9052  -3.0861   0.1430
 0UU  H10  H  HCH2  0   0.236   0.7969  -2.0958  -0.7893
 0UU  H11  H  HCH2  0   0.248   2.0179  -1.3867   1.9226
 0UU  H12  H  HCH2  0   0.259   2.5658  -0.7702   0.3886
 0UU  H13  H  HCH1  0   0.280   1.0750   0.7494   1.8089
 0UU  H14  H  HCR6  0   0.273  -2.4703   0.1627   0.0913
 0UU  H15  H  HCH2  0   0.208  -5.0026   1.2509  -2.3266
 0UU  H16  H  HCH2  0   0.247  -4.4935  -0.4105  -2.0991
 0UU  H18  H  HCH2  0   0.179  -6.8968   0.0695  -0.6744
 0UU  H19  H  HCH2  0   0.230  -5.7738  -1.2846  -0.5503
 0UU  H20  H  HCH2  0   0.227  -7.2205  -1.0838   1.4587
 0UU  H21  H  HCH2  0   0.214  -5.5129  -0.9336   1.8547
 0UU  H22  H  HCH2  0   0.209  -7.4989   1.3646   1.5370
 0UU  H23  H  HCH2  0   0.230  -6.7724   0.8355   3.0444
 0UU  H24  H  HCH2  0   0.227  -5.6144   2.8589   2.0556
 0UU  H25  H  HCH2  0   0.213  -4.5271   1.4882   2.2349
 0UU  H26  H  HCH2  0   0.234  -4.2069   2.5061   0.0423
 0UU  H27  H  HCH2  0   0.185  -5.9259   2.3915  -0.3270
 0UU  H28  H  HCR6  0   0.242  -3.1906   1.9795  -3.6882
 0UU  H29  H  HCR6  0   0.251  -0.8049   2.6081  -3.9158
 0UU  H30  H  HNH1  0   0.433   2.7018   1.7166   0.7654
 0UU  H31  H  HCR6  0   0.259   4.3246   0.6322   1.6283
 0UU  H32  H  HCR6  0   0.269   6.3810   0.8345   2.9239
 0UU  H33  H  HCR6  0   0.268   8.3243   2.0593   2.0073
 0UU  H34  H  HCR6  0   0.267   8.1874   3.0780  -0.2445
 0UU  H35  H  HCR6  0   0.266   6.1260   2.8659  -1.5719

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
 0UU  C9   C8   single    1.523  0.020  1.523
 0UU  C9   C10  single    1.523  0.020  1.523
 0UU  C8   C7   single    1.521  0.020  1.521
 0UU  C10  C11  single    1.521  0.020  1.521
 0UU  C7   N3   single    1.450  0.020  1.450
 0UU  C11  N3   single    1.451  0.020  1.451
 0UU  N3   C18  single    1.444  0.020  1.444
 0UU  C18  C6   single    1.511  0.020  1.511
 0UU  C14  C13  single    1.521  0.020  1.521
 0UU  C14  C15  single    1.533  0.020  1.533
 0UU  C6   C5   aromatic  1.387  0.020  1.387
 0UU  C6   C4   aromatic  1.402  0.020  1.402
 0UU  C5   C3   aromatic  1.393  0.020  1.393
 0UU  C13  C12  single    1.535  0.020  1.535
 0UU  C15  C16  single    1.521  0.020  1.521
 0UU  C15  C27  single    1.511  0.020  1.511
 0UU  C12  N2   single    1.476  0.020  1.476
 0UU  C12  C17  single    1.528  0.020  1.528
 0UU  C4   C2   aromatic  1.382  0.020  1.382
 0UU  C3   N2   aromatic  1.388  0.020  1.388
 0UU  C3   C1   aromatic  1.407  0.020  1.407
 0UU  N2   C19  aromatic  1.373  0.020  1.373
 0UU  C16  C17  single    1.528  0.020  1.528
 0UU  O3   C27  double    1.206  0.020  1.206
 0UU  C2   C1   aromatic  1.392  0.020  1.392
 0UU  C1   N1   aromatic  1.370  0.020  1.370
 0UU  C27  O2   single    1.327  0.020  1.327
 0UU  C19  N1   aromatic  1.296  0.020  1.296
 0UU  C19  N4   single    1.383  0.020  1.383
 0UU  N4   C20  single    1.369  0.020  1.369
 0UU  O2   C28  single    1.427  0.020  1.427
 0UU  C20  O1   double    1.212  0.020  1.212
 0UU  C20  C21  single    1.491  0.020  1.491
 0UU  C22  C21  aromatic  1.394  0.020  1.394
 0UU  C22  C23  aromatic  1.387  0.020  1.387
 0UU  C21  C26  aromatic  1.394  0.020  1.394
 0UU  C23  C24  aromatic  1.388  0.020  1.388
 0UU  C26  C25  aromatic  1.385  0.020  1.385
 0UU  C24  C25  aromatic  1.390  0.020  1.390
 0UU  C28  H1   single    0.970  0.020  1.090
 0UU  C28  H2   single    0.970  0.020  1.090
 0UU  C28  H3   single    0.970  0.020  1.090
 0UU  C15  H4   single    0.970  0.020  1.090
 0UU  C16  H5   single    0.970  0.020  1.090
 0UU  C16  H6   single    0.970  0.020  1.090
 0UU  C17  H7   single    0.970  0.020  1.090
 0UU  C17  H8   single    0.970  0.020  1.090
 0UU  C14  H9   single    0.970  0.020  1.090
 0UU  C14  H10  single    0.970  0.020  1.090
 0UU  C13  H11  single    0.970  0.020  1.090
 0UU  C13  H12  single    0.970  0.020  1.090
 0UU  C12  H13  single    0.970  0.020  1.090
 0UU  C5   H14  single    0.930  0.020  1.080
 0UU  C18  H15  single    0.970  0.020  1.090
 0UU  C18  H16  single    0.970  0.020  1.090
 0UU  C7   H18  single    0.970  0.020  1.090
 0UU  C7   H19  single    0.970  0.020  1.090
 0UU  C8   H20  single    0.970  0.020  1.090
 0UU  C8   H21  single    0.970  0.020  1.090
 0UU  C9   H22  single    0.970  0.020  1.090
 0UU  C9   H23  single    0.970  0.020  1.090
 0UU  C10  H24  single    0.970  0.020  1.090
 0UU  C10  H25  single    0.970  0.020  1.090
 0UU  C11  H26  single    0.970  0.020  1.090
 0UU  C11  H27  single    0.970  0.020  1.090
 0UU  C4   H28  single    0.930  0.020  1.080
 0UU  C2   H29  single    0.930  0.020  1.080
 0UU  N4   H30  single    0.860  0.020  1.020
 0UU  C22  H31  single    0.930  0.020  1.080
 0UU  C23  H32  single    0.930  0.020  1.080
 0UU  C24  H33  single    0.930  0.020  1.080
 0UU  C25  H34  single    0.930  0.020  1.080
 0UU  C26  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
 0UU  H3   C28  H2   109.34  3.000
 0UU  H3   C28  H1   109.30  3.000
 0UU  H2   C28  H1   109.20  3.000
 0UU  H3   C28  O2   105.97  3.000
 0UU  H2   C28  O2   111.52  3.000
 0UU  H1   C28  O2   111.43  3.000
 0UU  C27  O2   C28  117.67  3.000
 0UU  C15  C27  O3   125.32  3.000
 0UU  O3   C27  O2   123.13  3.000
 0UU  C15  C27  O2   111.55  3.000
 0UU  H4   C15  C14  107.77  3.000
 0UU  H4   C15  C16  109.65  3.000
 0UU  C14  C15  C16  109.39  3.000
 0UU  H4   C15  C27  107.15  3.000
 0UU  C16  C15  C27  111.48  3.000
 0UU  C14  C15  C27  111.30  3.000
 0UU  H6   C16  H5   106.42  3.000
 0UU  H6   C16  C17  108.37  3.000
 0UU  H5   C16  C17  111.23  3.000
 0UU  H6   C16  C15  110.78  3.000
 0UU  H5   C16  C15  108.23  3.000
 0UU  C17  C16  C15  111.69  3.000
 0UU  H8   C17  H7   104.88  3.000
 0UU  H8   C17  C12  105.04  3.000
 0UU  H7   C17  C12  111.07  3.000
 0UU  H8   C17  C16  108.19  3.000
 0UU  H7   C17  C16  111.37  3.000
 0UU  C12  C17  C16  115.50  3.000
 0UU  H10  C14  H9   106.81  3.000
 0UU  H10  C14  C13  110.43  3.000
 0UU  H9   C14  C13  108.75  3.000
 0UU  H10  C14  C15  109.63  3.000
 0UU  H9   C14  C15  110.90  3.000
 0UU  C13  C14  C15  110.25  3.000
 0UU  H12  C13  H11  105.81  3.000
 0UU  H12  C13  C12  111.69  3.000
 0UU  H11  C13  C12  106.59  3.000
 0UU  H12  C13  C14  109.38  3.000
 0UU  H11  C13  C14  108.99  3.000
 0UU  C12  C13  C14  113.99  3.000
 0UU  H13  C12  N2   105.94  3.000
 0UU  H13  C12  C13  108.28  3.000
 0UU  N2   C12  C13  112.14  3.000
 0UU  H13  C12  C17  106.16  3.000
 0UU  N2   C12  C17  115.04  3.000
 0UU  C13  C12  C17  108.88  3.000
 0UU  C19  N2   C3   105.05  3.000
 0UU  C19  N2   C12  122.69  3.000
 0UU  C3   N2   C12  132.26  3.000
 0UU  C1   C3   C5   120.40  3.000
 0UU  C1   C3   N2   104.90  3.000
 0UU  C5   C3   N2   134.62  3.000
 0UU  H14  C5   C6   117.51  3.000
 0UU  H14  C5   C3   123.84  3.000
 0UU  C6   C5   C3   118.62  3.000
 0UU  C4   C6   C18  120.16  3.000
 0UU  C4   C6   C5   120.58  3.000
 0UU  C18  C6   C5   119.22  3.000
 0UU  H16  C18  H15  105.75  3.000
 0UU  H16  C18  N3   107.85  3.000
 0UU  H15  C18  N3   112.51  3.000
 0UU  H16  C18  C6   108.25  3.000
 0UU  H15  C18  C6   109.47  3.000
 0UU  N3   C18  C6   112.67  3.000
 0UU  C11  N3   C7   111.85  3.000
 0UU  C11  N3   C18  112.11  3.000
 0UU  C7   N3   C18  113.19  3.000
 0UU  H19  C7   H18  106.67  3.000
 0UU  H19  C7   C8   109.79  3.000
 0UU  H18  C7   C8   109.16  3.000
 0UU  H19  C7   N3   108.53  3.000
 0UU  H18  C7   N3   111.82  3.000
 0UU  C8   C7   N3   110.77  3.000
 0UU  H21  C8   H20  107.14  3.000
 0UU  H21  C8   C9   109.72  3.000
 0UU  H20  C8   C9   110.91  3.000
 0UU  H21  C8   C7   108.88  3.000
 0UU  H20  C8   C7   109.36  3.000
 0UU  C9   C8   C7   110.74  3.000
 0UU  H23  C9   H22  106.66  3.000
 0UU  H23  C9   C10  110.80  3.000
 0UU  H22  C9   C10  109.25  3.000
 0UU  H23  C9   C8   110.79  3.000
 0UU  H22  C9   C8   109.25  3.000
 0UU  C10  C9   C8   110.01  3.000
 0UU  H25  C10  H24  107.06  3.000
 0UU  H25  C10  C11  108.92  3.000
 0UU  H24  C10  C11  109.34  3.000
 0UU  H25  C10  C9   109.86  3.000
 0UU  H24  C10  C9   110.80  3.000
 0UU  C11  C10  C9   110.77  3.000
 0UU  H27  C11  H26  106.54  3.000
 0UU  H27  C11  C10  109.48  3.000
 0UU  H26  C11  C10  109.57  3.000
 0UU  H27  C11  N3   110.95  3.000
 0UU  H26  C11  N3   108.99  3.000
 0UU  C10  C11  N3   111.20  3.000
 0UU  H28  C4   C2   119.53  3.000
 0UU  H28  C4   C6   119.19  3.000
 0UU  C2   C4   C6   121.27  3.000
 0UU  H29  C2   C1   120.41  3.000
 0UU  H29  C2   C4   121.27  3.000
 0UU  C1   C2   C4   118.31  3.000
 0UU  N1   C1   C2   128.50  3.000
 0UU  N1   C1   C3   110.69  3.000
 0UU  C2   C1   C3   120.75  3.000
 0UU  C19  N1   C1   104.42  3.000
 0UU  N4   C19  N1   124.98  3.000
 0UU  N4   C19  N2   120.13  3.000
 0UU  N1   C19  N2   114.82  3.000
 0UU  H30  N4   C20  117.79  3.000
 0UU  H30  N4   C19  116.54  3.000
 0UU  C20  N4   C19  125.30  3.000
 0UU  C21  C20  O1   121.97  3.000
 0UU  C21  C20  N4   114.67  3.000
 0UU  O1   C20  N4   123.36  3.000
 0UU  C26  C21  C22  119.40  3.000
 0UU  C26  C21  C20  117.93  3.000
 0UU  C22  C21  C20  122.62  3.000
 0UU  H31  C22  C23  118.45  3.000
 0UU  H31  C22  C21  121.29  3.000
 0UU  C23  C22  C21  120.23  3.000
 0UU  H32  C23  C24  120.23  3.000
 0UU  H32  C23  C22  119.68  3.000
 0UU  C24  C23  C22  120.08  3.000
 0UU  H33  C24  C25  120.11  3.000
 0UU  H33  C24  C23  119.98  3.000
 0UU  C25  C24  C23  119.91  3.000
 0UU  H34  C25  C26  119.77  3.000
 0UU  H34  C25  C24  120.12  3.000
 0UU  C26  C25  C24  120.11  3.000
 0UU  H35  C26  C25  119.85  3.000
 0UU  H35  C26  C21  119.90  3.000
 0UU  C25  C26  C21  120.25  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
 0UU  CONST_01  C6   C5   C3   N2    180.00   0.0  0
 0UU  CONST_02  C2   C1   C3   N2    180.00   0.0  0
 0UU  CONST_03  N1   C1   C3   N2      0.00   0.0  0
 0UU  CONST_04  C1   N1   C19  N2      0.00   0.0  0
 0UU  CONST_05  C4   C6   C5   C3      0.00   0.0  0
 0UU  CONST_06  N1   C19  N2   C3      0.00   0.0  0
 0UU  CONST_07  C4   C2   C1   C3      0.00   0.0  0
 0UU  CONST_08  C19  N1   C1   C3      0.00   0.0  0
 0UU  CONST_09  C2   C4   C6   C5      0.00   0.0  0
 0UU  CONST_10  C19  N2   C3   C5    180.00   0.0  0
 0UU  CONST_11  C2   C1   C3   C5      0.00   0.0  0
 0UU  CONST_12  N1   C1   C3   C5    180.00   0.0  0
 0UU  CONST_13  C1   C3   C5   C6      0.00   0.0  0
 0UU  CONST_14  C1   C2   C4   C6      0.00   0.0  0
 0UU  CONST_15  N1   C1   C2   C4    180.00   0.0  0
 0UU  CONST_16  C19  N1   C1   C2    180.00   0.0  0
 0UU  CONST_17  C19  N2   C3   C1      0.00   0.0  0
 0UU  CONST_18  C24  C23  C22  C21     0.00   0.0  0
 0UU  CONST_19  C24  C25  C26  C21     0.00   0.0  0
 0UU  CONST_20  C25  C26  C21  C22     0.00   0.0  0
 0UU  CONST_21  C25  C24  C23  C22     0.00   0.0  0
 0UU  CONST_22  C26  C21  C22  C23     0.00   0.0  0
 0UU  CONST_23  C26  C25  C24  C23     0.00   0.0  0
 0UU  CONST_24  C5   C3   N2   C12     0.00   0.0  0
 0UU  CONST_25  C1   C3   N2   C12   180.00   0.0  0
 0UU  CONST_26  N1   C19  N2   C12   180.00   0.0  0
 0UU  CONST_27  N4   C19  N2   C12     0.00   0.0  0
 0UU  CONST_28  C18  C6   C5   C3    180.00   0.0  0
 0UU  CONST_29  N4   C19  N2   C3    180.00   0.0  0
 0UU  CONST_30  C2   C4   C6   C18   180.00   0.0  0
 0UU  CONST_31  N4   C19  N1   C1    180.00   0.0  0
 0UU  CONST_32  C23  C22  C21  C20   180.00   0.0  0
 0UU  CONST_33  C25  C26  C21  C20   180.00   0.0  0
 0UU  CONST_34  H14  C5   C3   N2      0.00   0.0  0
 0UU  CONST_35  H29  C2   C1   C3    180.00   0.0  0
 0UU  CONST_36  H28  C4   C6   C5    180.00   0.0  0
 0UU  CONST_37  H32  C23  C22  C21   180.00   0.0  0
 0UU  CONST_38  H34  C25  C26  C21   180.00   0.0  0
 0UU  CONST_39  H35  C26  C21  C22   180.00   0.0  0
 0UU  CONST_40  H33  C24  C23  C22   180.00   0.0  0
 0UU  CONST_41  H31  C22  C23  C24   180.00   0.0  0
 0UU  CONST_42  C21  C20  N4   C19   180.00   0.0  0
 0UU  CONST_46  O1   C20  N4   C19     0.00   0.0  0
 0UU  Var_01    C12  C13  C14  C15   -58.34  30.0  1
 0UU  Var_02    C12  C17  C16  C15    52.46  30.0  1
 0UU  Var_03    C9   C8   C7   N3     56.68  30.0  1
 0UU  Var_04    C9   C10  C11  N3    -55.77  30.0  1
 0UU  Var_05    C10  C9   C8   C7    -53.53  30.0  1
 0UU  Var_06    C10  C11  N3   C7     59.25  30.0  1
 0UU  Var_07    C11  C10  C9   C8     52.99  30.0  1
 0UU  Var_08    C11  N3   C7   C8    -59.59  30.0  1
 0UU  Var_09    N3   C18  C6   C5     33.07  30.0  2
 0UU  Var_10    C7   N3   C18  C6   -156.61  30.0  2
 0UU  Var_11    C22  C21  C20  N4     31.42  30.0  2
 0UU  Var_12    C15  C27  O2   C28  -179.03  30.0  2
 0UU  Var_13    H1   C28  O2   C27   -61.78  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
 0UU  chir_01  C15  C14  C16  C27  negativ
 0UU  chir_02  C12  N2   C17  C13  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
 0UU  plan-1  C20  0.020
 0UU  plan-1  C21  0.020
 0UU  plan-1  C22  0.020
 0UU  plan-1  C23  0.020
 0UU  plan-1  C24  0.020
 0UU  plan-1  C25  0.020
 0UU  plan-1  C26  0.020
 0UU  plan-1  H31  0.020
 0UU  plan-1  H32  0.020
 0UU  plan-1  H33  0.020
 0UU  plan-1  H34  0.020
 0UU  plan-1  H35  0.020
 0UU  plan-2  C12  0.020
 0UU  plan-2  N2   0.020
 0UU  plan-2  C3   0.020
 0UU  plan-2  C5   0.020
 0UU  plan-2  C6   0.020
 0UU  plan-2  C18  0.020
 0UU  plan-2  C4   0.020
 0UU  plan-2  C2   0.020
 0UU  plan-2  C1   0.020
 0UU  plan-2  N1   0.020
 0UU  plan-2  C19  0.020
 0UU  plan-2  N4   0.020
 0UU  plan-2  H14  0.020
 0UU  plan-2  H28  0.020
 0UU  plan-2  H29  0.020
 0UU  plan-3  C19  0.020
 0UU  plan-3  N4   0.020
 0UU  plan-3  C20  0.020
 0UU  plan-3  O1   0.020
 0UU  plan-3  C21  0.020
 0UU  plan-3  H30  0.020
 0UU  plan-4  O2   0.020
 0UU  plan-4  C27  0.020
 0UU  plan-4  O3   0.020
 0UU  plan-4  C15  0.020

