# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 14:12:14 2020
#   Inital geometry file: a 170 line input string
#   Ligand name: methyl ~{N}-[4-[2-[(1~{S})-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COC(=O)Nc1ccc(cc1)c2ccnc(c2)[C@H](Cc3ccccc3)NC(=O)[C@H]4CC[C@H](CN)CC4
#
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
 5ST  5ST  'methyl ~{N}-[4-[2-[(1~{S})-1-[[4-(aminomethyl)cyclohexyl]carbonylamino]-2-phenyl-ethyl]pyridin-4-yl]phenyl]carbamate'  ligand  70  36  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5ST
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
 5ST  C13  C  CR6   0   0.086   3.8036   0.1838  -0.5769
 5ST  C18  C  C     0   0.595  -3.0006   0.6518   0.7124
 5ST  C17  C  CR6   0   0.297   0.0681  -0.1816  -0.9157
 5ST  C16  C  CR6   0   0.370   6.4367   0.1356   0.4387
 5ST  C15  C  CR6   0   0.150  -2.6236  -2.7008   0.1592
 5ST  C19  C  C     0   0.748   8.9120   0.1751   0.4332
 5ST  C20  C  CH2   0  -0.425  -5.1723   0.8234  -0.5713
 5ST  C21  C  CH2   0  -0.410  -4.8078   2.2495   1.4607
 5ST  C22  C  CH2   0  -0.426  -6.2907   1.7575  -1.0205
 5ST  C23  C  CH2   0  -0.425  -5.9171   3.1860   0.9966
 5ST  C24  C  CH1   0  -0.397  -4.1321   1.5707   0.2752
 5ST  C11  C  CR16  0  -0.416   1.3437  -0.2408  -0.3753
 5ST  C12  C  CR16  0  -0.071   0.8557   0.7274  -2.8451
 5ST  C27  C  CH2   0  -0.515  -1.4743  -2.1261  -0.6155
 5ST  C1   C  CR16  0  -0.276  -4.7740  -3.6790   1.6617
 5ST  C2   C  CR16  0  -0.239  -4.9935  -3.1071   0.4164
 5ST  C3   C  CR16  0  -0.241  -3.4781  -3.7655   2.1561
 5ST  C4   C  CR16  0  -0.301   4.9089   0.0768  -1.4194
 5ST  C5   C  CR16  0  -0.303   4.0487   0.2604   0.7953
 5ST  C6   C  CR16  0  -0.302  -3.9246  -2.6246  -0.3277
 5ST  C7   C  CR16  0  -0.291  -2.4156  -3.2776   1.4102
 5ST  C8   C  CR16  0  -0.300   6.2063   0.0488  -0.9355
 5ST  C9   C  CR16  0  -0.329   5.3356   0.2392   1.2936
 5ST  C10  C  CR16  0  -0.397   2.1622   0.7169  -2.3890
 5ST  C14  C  CR6   0   0.212   2.4338   0.2172  -1.1153
 5ST  C25  C  CH1   0  -0.224  -6.9664   2.4653   0.1517
 5ST  C28  C  CH2   0  -0.268  -8.0482   3.4380  -0.3036
 5ST  C29  C  CH1   0  -0.144  -1.1238  -0.7005  -0.1453
 5ST  N30  N  N     0  -0.433  -0.1749   0.2896  -2.1339
 5ST  N31  N  NH2   0  -0.806  -9.1393   2.7675  -0.9974
 5ST  N32  N  NH1   0  -0.769   7.6932   0.1091   1.0351
 5ST  N33  N  NH1   0  -0.641  -2.2403   0.1955  -0.3025
 5ST  O34  O  O     0  -0.484  -2.7872   0.3691   1.8810
 5ST  O35  O  O     0  -0.487   9.1174   0.2606  -0.7550
 5ST  O36  O  O2    0  -0.477   9.8652   0.1307   1.3605
 5ST  H2   H  HCH2  0   0.231  -4.7028   0.3752  -1.4502
 5ST  H3   H  HCH2  0   0.230  -4.0752   2.8035   2.0514
 5ST  H4   H  HCH2  0   0.215  -5.2334   1.4887   2.1215
 5ST  H5   H  HCH2  0   0.207  -5.8709   2.5111  -1.6982
 5ST  H6   H  HCH2  0   0.231  -7.0203   1.1856  -1.5997
 5ST  H7   H  HCH2  0   0.225  -6.3955   3.6449   1.8666
 5ST  H8   H  HCH2  0   0.207  -5.4857   4.0077   0.4123
 5ST  H9   H  HCH1  0   0.248  -3.6868   2.3473  -0.3616
 5ST  H10  H  HCR6  0   0.261   1.4809  -0.6541   0.6160
 5ST  H11  H  HCR6  0   0.265   0.6319   1.1164  -3.8322
 5ST  H12  H  HCH2  0   0.258  -0.5870  -2.7550  -0.5052
 5ST  H13  H  HCH2  0   0.254  -1.7095  -2.0929  -1.6827
 5ST  H14  H  HCR6  0   0.249  -5.6055  -4.0583   2.2419
 5ST  H15  H  HCR6  0   0.248  -5.9988  -3.0366   0.0205
 5ST  H16  H  HCR6  0   0.249  -3.2944  -4.2151   3.1237
 5ST  H17  H  HCR6  0   0.259   4.7681  -0.0091  -2.4894
 5ST  H18  H  HCR6  0   0.262   3.2297   0.3622   1.4954
 5ST  H19  H  HCR6  0   0.240  -4.1087  -2.1842  -1.3001
 5ST  H20  H  HCR6  0   0.238  -1.4085  -3.3483   1.8057
 5ST  H21  H  HCR6  0   0.285   7.0212  -0.0459  -1.6337
 5ST  H22  H  HCR6  0   0.274   5.4888   0.3125   2.3636
 5ST  H23  H  HCR6  0   0.265   2.9466   1.1153  -3.0181
 5ST  H24  H  HCH1  0   0.206  -7.4480   1.7048   0.7808
 5ST  H25  H  HCH3  0   0.251  11.8310   0.0732   1.7896
 5ST  H26  H  HCH3  0   0.238  11.4407  -0.5888   0.1904
 5ST  H27  H  HCH3  0   0.237  11.4312   1.1692   0.4531
 5ST  H28  H  HCH2  0   0.218  -8.4658   3.9263   0.5814
 5ST  H29  H  HCH2  0   0.183  -7.5756   4.2348  -0.8992
 5ST  H30  H  HCH1  0   0.274  -0.8760  -0.7342   0.9164
 5ST  H31  H  HNH2  0   0.346  -9.8942   3.4249  -1.1455
 5ST  H32  H  HNH2  0   0.342  -8.8404   2.4927  -1.9244
 5ST  H34  H  HNH1  0   0.420   7.6977   0.0848   2.0444
 5ST  H35  H  HNH1  0   0.403  -2.4713   0.4662  -1.2465
 5ST  H1   H  HCH2  0   0.230  -5.5843  -0.0041   0.0156
 5ST  C26  C  CH3   0  -0.408  11.2147   0.2015   0.9050

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
 5ST  C12  N30  aromatic  1.327  0.020  1.327
 5ST  C12  C10  aromatic  1.384  0.020  1.384
 5ST  N30  C17  aromatic  1.329  0.020  1.329
 5ST  C23  C21  single    1.524  0.020  1.524
 5ST  C23  C25  single    1.528  0.020  1.528
 5ST  N31  C28  single    1.457  0.020  1.457
 5ST  C21  C24  single    1.524  0.020  1.524
 5ST  C7   C3   aromatic  1.387  0.020  1.387
 5ST  C7   C15  aromatic  1.393  0.020  1.393
 5ST  C10  C14  aromatic  1.395  0.020  1.395
 5ST  C28  C25  single    1.524  0.020  1.524
 5ST  C27  C15  single    1.501  0.020  1.501
 5ST  C27  C29  single    1.541  0.020  1.541
 5ST  C3   C1   aromatic  1.390  0.020  1.390
 5ST  N33  C29  single    1.440  0.020  1.440
 5ST  N33  C18  single    1.348  0.020  1.348
 5ST  C25  C22  single    1.527  0.020  1.527
 5ST  C24  C18  single    1.522  0.020  1.522
 5ST  C24  C20  single    1.535  0.020  1.535
 5ST  C17  C29  single    1.511  0.020  1.511
 5ST  C17  C11  aromatic  1.387  0.020  1.387
 5ST  C15  C6   aromatic  1.391  0.020  1.391
 5ST  C22  C20  single    1.525  0.020  1.525
 5ST  C18  O34  double    1.221  0.020  1.221
 5ST  C14  C11  aromatic  1.395  0.020  1.395
 5ST  C14  C13  single    1.472  0.020  1.472
 5ST  C1   C2   aromatic  1.388  0.020  1.388
 5ST  C6   C2   aromatic  1.389  0.020  1.389
 5ST  C5   C13  aromatic  1.396  0.020  1.396
 5ST  C5   C9   aromatic  1.380  0.020  1.380
 5ST  C13  C4   aromatic  1.394  0.020  1.394
 5ST  C9   C16  aromatic  1.398  0.020  1.398
 5ST  C4   C8   aromatic  1.385  0.020  1.385
 5ST  C16  C8   aromatic  1.396  0.020  1.396
 5ST  C16  N32  single    1.391  0.020  1.391
 5ST  O35  C19  double    1.209  0.020  1.209
 5ST  N32  C19  single    1.361  0.020  1.361
 5ST  C19  O36  single    1.331  0.020  1.331
 5ST  O36  C26  single    1.426  0.020  1.426
 5ST  C20  H1   single    0.970  0.020  1.090
 5ST  C20  H2   single    0.970  0.020  1.090
 5ST  C21  H3   single    0.970  0.020  1.090
 5ST  C21  H4   single    0.970  0.020  1.090
 5ST  C22  H5   single    0.970  0.020  1.090
 5ST  C22  H6   single    0.970  0.020  1.090
 5ST  C23  H7   single    0.970  0.020  1.090
 5ST  C23  H8   single    0.970  0.020  1.090
 5ST  C24  H9   single    0.970  0.020  1.090
 5ST  C11  H10  single    0.930  0.020  1.080
 5ST  C12  H11  single    0.930  0.020  1.080
 5ST  C27  H12  single    0.970  0.020  1.090
 5ST  C27  H13  single    0.970  0.020  1.090
 5ST  C1   H14  single    0.930  0.020  1.080
 5ST  C2   H15  single    0.930  0.020  1.080
 5ST  C3   H16  single    0.930  0.020  1.080
 5ST  C4   H17  single    0.930  0.020  1.080
 5ST  C5   H18  single    0.930  0.020  1.080
 5ST  C6   H19  single    0.930  0.020  1.080
 5ST  C7   H20  single    0.930  0.020  1.080
 5ST  C8   H21  single    0.930  0.020  1.080
 5ST  C9   H22  single    0.930  0.020  1.080
 5ST  C10  H23  single    0.930  0.020  1.080
 5ST  C25  H24  single    0.970  0.020  1.090
 5ST  C26  H25  single    0.970  0.020  1.090
 5ST  C26  H26  single    0.970  0.020  1.090
 5ST  C26  H27  single    0.970  0.020  1.090
 5ST  C28  H28  single    0.970  0.020  1.090
 5ST  C28  H29  single    0.970  0.020  1.090
 5ST  C29  H30  single    0.970  0.020  1.090
 5ST  N31  H31  single    0.890  0.020  1.040
 5ST  N31  H32  single    0.890  0.020  1.040
 5ST  N32  H34  single    0.860  0.020  1.020
 5ST  N33  H35  single    0.860  0.020  1.020

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
 5ST  C14  C13  C5   121.44  3.000
 5ST  C5   C13  C4   117.33  3.000
 5ST  C14  C13  C4   121.23  3.000
 5ST  O34  C18  N33  122.94  3.000
 5ST  O34  C18  C24  123.00  3.000
 5ST  N33  C18  C24  114.05  3.000
 5ST  N30  C17  C29  116.42  3.000
 5ST  C29  C17  C11  120.82  3.000
 5ST  N30  C17  C11  122.73  3.000
 5ST  N32  C16  C9   116.79  3.000
 5ST  N32  C16  C8   124.74  3.000
 5ST  C9   C16  C8   118.46  3.000
 5ST  C7   C15  C6   118.46  3.000
 5ST  C6   C15  C27  120.97  3.000
 5ST  C7   C15  C27  120.52  3.000
 5ST  O36  C19  O35  124.45  3.000
 5ST  O36  C19  N32  109.37  3.000
 5ST  O35  C19  N32  126.18  3.000
 5ST  H2   C20  H1   106.42  3.000
 5ST  H2   C20  C24  110.61  3.000
 5ST  H1   C20  C24  109.10  3.000
 5ST  H2   C20  C22  109.24  3.000
 5ST  H1   C20  C22  110.18  3.000
 5ST  C24  C20  C22  111.17  3.000
 5ST  H4   C21  H3   106.69  3.000
 5ST  H4   C21  C24  109.43  3.000
 5ST  H3   C21  C24  110.45  3.000
 5ST  H4   C21  C23  109.15  3.000
 5ST  H3   C21  C23  109.95  3.000
 5ST  C24  C21  C23  111.07  3.000
 5ST  H6   C22  H5   106.70  3.000
 5ST  H6   C22  C25  110.73  3.000
 5ST  H5   C22  C25  108.98  3.000
 5ST  H6   C22  C20  108.97  3.000
 5ST  H5   C22  C20  108.79  3.000
 5ST  C25  C22  C20  112.48  3.000
 5ST  H8   C23  H7   106.35  3.000
 5ST  H8   C23  C25  109.21  3.000
 5ST  H7   C23  C25  109.72  3.000
 5ST  H8   C23  C21  109.65  3.000
 5ST  H7   C23  C21  109.50  3.000
 5ST  C25  C23  C21  112.23  3.000
 5ST  H9   C24  C21  108.41  3.000
 5ST  H9   C24  C20  107.41  3.000
 5ST  C21  C24  C20  110.20  3.000
 5ST  H9   C24  C18  106.98  3.000
 5ST  C20  C24  C18  111.61  3.000
 5ST  C21  C24  C18  112.03  3.000
 5ST  H10  C11  C14  120.80  3.000
 5ST  H10  C11  C17  119.32  3.000
 5ST  C14  C11  C17  119.88  3.000
 5ST  H11  C12  N30  116.49  3.000
 5ST  H11  C12  C10  119.84  3.000
 5ST  N30  C12  C10  123.66  3.000
 5ST  H13  C27  H12  106.89  3.000
 5ST  H13  C27  C29  108.58  3.000
 5ST  H12  C27  C29  108.47  3.000
 5ST  H13  C27  C15  110.54  3.000
 5ST  H12  C27  C15  110.44  3.000
 5ST  C29  C27  C15  111.77  3.000
 5ST  H14  C1   C3   120.25  3.000
 5ST  H14  C1   C2   120.25  3.000
 5ST  C3   C1   C2   119.50  3.000
 5ST  H15  C2   C6   119.74  3.000
 5ST  H15  C2   C1   120.12  3.000
 5ST  C6   C2   C1   120.14  3.000
 5ST  H16  C3   C7   119.78  3.000
 5ST  H16  C3   C1   120.14  3.000
 5ST  C7   C3   C1   120.08  3.000
 5ST  H17  C4   C8   117.74  3.000
 5ST  H17  C4   C13  120.02  3.000
 5ST  C8   C4   C13  122.22  3.000
 5ST  H18  C5   C9   118.26  3.000
 5ST  H18  C5   C13  120.54  3.000
 5ST  C9   C5   C13  121.19  3.000
 5ST  H19  C6   C2   119.43  3.000
 5ST  H19  C6   C15  119.70  3.000
 5ST  C2   C6   C15  120.87  3.000
 5ST  H20  C7   C3   119.51  3.000
 5ST  H20  C7   C15  119.55  3.000
 5ST  C3   C7   C15  120.94  3.000
 5ST  H21  C8   C4   118.95  3.000
 5ST  H21  C8   C16  121.24  3.000
 5ST  C4   C8   C16  119.82  3.000
 5ST  H22  C9   C5   119.17  3.000
 5ST  H22  C9   C16  119.84  3.000
 5ST  C5   C9   C16  120.98  3.000
 5ST  H23  C10  C14  121.46  3.000
 5ST  H23  C10  C12  119.36  3.000
 5ST  C14  C10  C12  119.17  3.000
 5ST  C10  C14  C11  116.74  3.000
 5ST  C11  C14  C13  121.71  3.000
 5ST  C10  C14  C13  121.55  3.000
 5ST  H24  C25  C28  107.56  3.000
 5ST  H24  C25  C23  108.13  3.000
 5ST  C28  C25  C23  110.58  3.000
 5ST  H24  C25  C22  108.23  3.000
 5ST  C28  C25  C22  112.37  3.000
 5ST  C23  C25  C22  109.83  3.000
 5ST  H29  C28  H28  106.17  3.000
 5ST  H29  C28  N31  113.38  3.000
 5ST  H28  C28  N31  107.76  3.000
 5ST  H29  C28  C25  108.58  3.000
 5ST  H28  C28  C25  108.31  3.000
 5ST  N31  C28  C25  112.34  3.000
 5ST  H30  C29  N33  107.56  3.000
 5ST  H30  C29  C27  108.66  3.000
 5ST  N33  C29  C27  111.46  3.000
 5ST  H30  C29  C17  109.12  3.000
 5ST  N33  C29  C17  110.01  3.000
 5ST  C27  C29  C17  109.96  3.000
 5ST  C12  N30  C17  117.81  3.000
 5ST  H32  N31  H31  105.24  3.000
 5ST  H32  N31  C28  109.89  3.000
 5ST  H31  N31  C28  109.24  3.000
 5ST  H34  N32  C19  116.06  3.000
 5ST  H34  N32  C16  115.66  3.000
 5ST  C19  N32  C16  128.19  3.000
 5ST  H35  N33  C29  116.53  3.000
 5ST  H35  N33  C18  118.99  3.000
 5ST  C29  N33  C18  124.45  3.000
 5ST  C26  O36  C19  116.97  3.000
 5ST  H27  C26  H26  109.33  3.000
 5ST  H27  C26  H25  109.27  3.000
 5ST  H26  C26  H25  109.32  3.000
 5ST  H27  C26  O36  111.38  3.000
 5ST  H26  C26  O36  111.71  3.000
 5ST  H25  C26  O36  105.73  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
 5ST  CONST_01  C12  C10  C14  C13   180.00   0.0  0
 5ST  CONST_02  C17  C11  C14  C13   180.00   0.0  0
 5ST  CONST_03  C16  C9   C5   C13     0.00   0.0  0
 5ST  CONST_04  C16  C8   C4   C13     0.00   0.0  0
 5ST  CONST_05  C10  C12  N30  C17     0.00   0.0  0
 5ST  CONST_06  C10  C14  C11  C17     0.00   0.0  0
 5ST  CONST_07  C1   C3   C7   C15     0.00   0.0  0
 5ST  CONST_08  C1   C2   C6   C15     0.00   0.0  0
 5ST  CONST_09  C12  N30  C17  C11     0.00   0.0  0
 5ST  CONST_10  C12  C10  C14  C11     0.00   0.0  0
 5ST  CONST_13  C7   C3   C1   C2      0.00   0.0  0
 5ST  CONST_14  C7   C15  C6   C2      0.00   0.0  0
 5ST  CONST_15  C6   C15  C7   C3      0.00   0.0  0
 5ST  CONST_16  C6   C2   C1   C3      0.00   0.0  0
 5ST  CONST_18  C9   C5   C13  C4      0.00   0.0  0
 5ST  CONST_19  C9   C16  C8   C4      0.00   0.0  0
 5ST  CONST_21  C8   C4   C13  C5      0.00   0.0  0
 5ST  CONST_22  C8   C16  C9   C5      0.00   0.0  0
 5ST  CONST_23  C14  C13  C4   C8    180.00   0.0  0
 5ST  CONST_24  C14  C13  C5   C9    180.00   0.0  0
 5ST  CONST_25  N30  C12  C10  C14     0.00   0.0  0
 5ST  CONST_26  N30  C17  C11  C14     0.00   0.0  0
 5ST  CONST_27  C29  C17  N30  C12   180.00   0.0  0
 5ST  CONST_28  C3   C7   C15  C27   180.00   0.0  0
 5ST  CONST_29  C2   C6   C15  C27   180.00   0.0  0
 5ST  CONST_30  N32  C16  C8   C4    180.00   0.0  0
 5ST  CONST_31  N32  C16  C9   C5    180.00   0.0  0
 5ST  CONST_32  C29  C17  C11  C14   180.00   0.0  0
 5ST  CONST_33  H23  C10  C14  C13     0.00   0.0  0
 5ST  CONST_34  H10  C11  C14  C13     0.00   0.0  0
 5ST  CONST_35  H22  C9   C5   C13   180.00   0.0  0
 5ST  CONST_36  H21  C8   C4   C13   180.00   0.0  0
 5ST  CONST_37  H11  C12  N30  C17   180.00   0.0  0
 5ST  CONST_38  H18  C5   C9   C16   180.00   0.0  0
 5ST  CONST_39  H17  C4   C8   C16   180.00   0.0  0
 5ST  CONST_40  H16  C3   C7   C15   180.00   0.0  0
 5ST  CONST_41  H15  C2   C6   C15   180.00   0.0  0
 5ST  CONST_42  H20  C7   C3   C1    180.00   0.0  0
 5ST  CONST_43  H19  C6   C2   C1    180.00   0.0  0
 5ST  CONST_44  H14  C1   C2   C6    180.00   0.0  0
 5ST  CONST_45  C9   C16  N32  C19   180.00   0.0  0
 5ST  CONST_46  C8   C16  N32  C19     0.00   0.0  0
 5ST  CONST_47  H34  N32  C16  C8    180.00   0.0  0
 5ST  CONST_48  C29  N33  C18  C24   180.00   0.0  0
 5ST  CONST_49  O35  C19  N32  C16     0.00   0.0  0
 5ST  CONST_50  O36  C19  N32  C16   180.00   0.0  0
 5ST  CONST_51  H35  N33  C18  C24     0.00   0.0  0
 5ST  CONST_52  O34  C18  N33  C29     0.00   0.0  0
 5ST  Var_01    C25  C23  C21  C24    56.89  30.0  1
 5ST  Var_02    C25  C22  C20  C24   -55.57  30.0  1
 5ST  Var_03    C29  C27  C15  C6     95.61  30.0  2
 5ST  Var_04    H31  N31  C28  C25   170.95  30.0  3
 5ST  Var_05    H25  C26  O36  C19  -175.73  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
 5ST  chir_01  C24  C21  C18  C20  negativ
 5ST  chir_02  C25  C22  C28  C23  positiv
 5ST  chir_03  C29  N33  C27  C17  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
 5ST  plan-1  C13  0.020
 5ST  plan-1  C17  0.020
 5ST  plan-1  C11  0.020
 5ST  plan-1  C12  0.020
 5ST  plan-1  C10  0.020
 5ST  plan-1  C14  0.020
 5ST  plan-1  C29  0.020
 5ST  plan-1  N30  0.020
 5ST  plan-1  H10  0.020
 5ST  plan-1  H11  0.020
 5ST  plan-1  H23  0.020
 5ST  plan-2  C13  0.020
 5ST  plan-2  C16  0.020
 5ST  plan-2  C4   0.020
 5ST  plan-2  C5   0.020
 5ST  plan-2  C8   0.020
 5ST  plan-2  C9   0.020
 5ST  plan-2  C14  0.020
 5ST  plan-2  N32  0.020
 5ST  plan-2  H17  0.020
 5ST  plan-2  H18  0.020
 5ST  plan-2  H21  0.020
 5ST  plan-2  H22  0.020
 5ST  plan-3  C15  0.020
 5ST  plan-3  C27  0.020
 5ST  plan-3  C1   0.020
 5ST  plan-3  C2   0.020
 5ST  plan-3  C3   0.020
 5ST  plan-3  C6   0.020
 5ST  plan-3  C7   0.020
 5ST  plan-3  H14  0.020
 5ST  plan-3  H15  0.020
 5ST  plan-3  H16  0.020
 5ST  plan-3  H19  0.020
 5ST  plan-3  H20  0.020
 5ST  plan-4  C16  0.020
 5ST  plan-4  C19  0.020
 5ST  plan-4  N32  0.020
 5ST  plan-4  H34  0.020
 5ST  plan-5  C18  0.020
 5ST  plan-5  C24  0.020
 5ST  plan-5  C29  0.020
 5ST  plan-5  N33  0.020
 5ST  plan-5  O34  0.020
 5ST  plan-5  H35  0.020
 5ST  plan-6  C19  0.020
 5ST  plan-6  N32  0.020
 5ST  plan-6  O35  0.020
 5ST  plan-6  O36  0.020

