# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 01:52:37 2020
#   Inital geometry file: a 174 line input string
#   Ligand name: {[(7-carbamimidoylnaphthalen-2-yl)methyl][4-({1-[(1E)-ethanimidoyl]piperidin-4-yl}oxy)phenyl]sulfamoyl}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=N)N1CCC(CC1)Oc2ccc(cc2)N(Cc3ccc4ccc(cc4c3)C(N)=N)[S](=O)(=O)CC(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
 0CB  0CB  '{[(7-carbamimidoylnaphthalen-2-yl)methyl][4-({1-[(1E)-ethanimidoyl]piperidin-4-yl}oxy)phenyl]sulfamoyl}acetic acid'  ligand  69  38  .  2022-07-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_0CB
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
 0CB  C13  C  CR16  0  -0.298  -4.4002  -4.1141   0.8699
 0CB  C14  C  CR16  0  -0.290  -3.5920  -5.1352   1.2859
 0CB  C16  C  CR16  0  -0.353  -1.7017  -4.1431   0.1762
 0CB  C1   C  CR16  0  -0.294  -4.6974  -2.0014  -0.3862
 0CB  C2   C  CR16  0  -0.316  -4.1624  -0.9990  -1.1459
 0CB  C3   C  CR6   0   0.130  -2.7856  -0.9938  -1.4816
 0CB  C4   C  CR16  0  -0.367  -1.9916  -2.0272  -1.0592
 0CB  C5   C  CR66  0   0.167  -2.5140  -3.0803  -0.2718
 0CB  C6   C  CR66  0   0.102  -3.8877  -3.0634   0.0775
 0CB  O36  O  OS    0  -0.649  -3.9514   2.4252  -1.8728
 0CB  S32  S  S     0   1.355  -2.8196   2.4616  -0.9613
 0CB  O38  O  OS    0  -0.643  -2.0653   3.6868  -0.7790
 0CB  C34  C  CH2   0  -0.742  -3.4023   1.9476   0.6587
 0CB  C53  C  C     0   0.580  -4.4665   2.8789   1.1875
 0CB  O57  O  OH1   0  -0.579  -5.0325   2.3620   2.2626
 0CB  O54  O  O     0  -0.417  -4.7500   3.9410   0.7040
 0CB  N30  N  N     0  -0.683  -1.7734   1.2845  -1.4297
 0CB  C28  C  CH2   0  -0.419  -2.2049   0.1531  -2.2636
 0CB  C15  C  CR6   0   0.047  -2.2201  -5.1623   0.9355
 0CB  N26  N  NH2   0  -0.823  -1.9609  -7.4488   1.6546
 0CB  N24  N  N     0  -0.651  -0.0798  -6.0366   1.5157
 0CB  C40  C  CR6   0   0.272  -0.4671   1.2765  -0.8651
 0CB  C46  C  CR16  0  -0.241  -0.1745   0.5416   0.2806
 0CB  C45  C  CR16  0  -0.355   1.1120   0.5108   0.7844
 0CB  C44  C  CR6   0   0.407   2.1366   1.2208   0.1537
 0CB  C43  C  CR16  0  -0.381   1.8445   1.9623  -0.9918
 0CB  C42  C  CR16  0  -0.237   0.5508   1.9826  -1.4892
 0CB  O59  O  O2    0  -0.486   3.3480   1.1342   0.7281
 0CB  C61  C  CH1   0   0.029   4.4813   1.7697   0.1445
 0CB  C67  C  CH2   0  -0.469   5.0088   1.0003  -1.0621
 0CB  C66  C  CH2   0  -0.370   6.3141   1.6362  -1.5355
 0CB  N65  N  NT    0  -0.427   7.3025   1.6646  -0.4743
 0CB  C74  C  C     0   0.401   8.1602   0.6034  -0.2897
 0CB  C76  C  CH3   0  -0.756   9.0430   0.6667   0.9283
 0CB  N82  N  N     0  -0.676   8.3161  -0.3983  -1.0702
 0CB  C64  C  CH2   0  -0.352   6.8287   2.4555   0.6506
 0CB  C63  C  CH2   0  -0.449   5.5428   1.8688   1.2293
 0CB  H1   H  HCR6  0   0.260  -5.4461  -4.1014   1.1511
 0CB  H2   H  HCR6  0   0.261  -4.0101  -5.9163   1.9071
 0CB  H3   H  HCR6  0   0.255  -0.6531  -4.1561  -0.0934
 0CB  H4   H  HCR6  0   0.261  -5.7514  -1.9936  -0.1370
 0CB  H5   H  HCR6  0   0.270  -4.8022  -0.2027  -1.5076
 0CB  H6   H  HCR6  0   0.259  -0.9398  -2.0467  -1.3235
 0CB  H7   H  HCH2  0   0.331  -3.7809   0.9263   0.5845
 0CB  H8   H  HCH2  0   0.347  -2.5508   1.9370   1.3433
 0CB  H9   H  HOH1  0   0.492  -5.7046   2.9668   2.6143
 0CB  H10  H  HCH2  0   0.292  -1.3158  -0.1714  -2.8035
 0CB  H11  H  HCH2  0   0.291  -2.9101   0.5131  -3.0108
 0CB  H12  H  HNH2  0   0.396  -2.8168  -7.6612   1.1689
 0CB  H13  H  HNH2  0   0.392  -1.3809  -8.2569   1.8160
 0CB  H14  H  H     0   0.324   0.4227  -6.8787   1.7837
 0CB  H15  H  HCR6  0   0.269  -0.9521  -0.0186   0.7833
 0CB  H16  H  HCR6  0   0.269   1.3319  -0.0629   1.6756
 0CB  H17  H  HCR6  0   0.281   2.6010   2.5321  -1.5120
 0CB  H18  H  HCR6  0   0.270   0.3356   2.5532  -2.3828
 0CB  H19  H  HCH1  0   0.232   4.2179   2.7902  -0.1624
 0CB  H20  H  HCH2  0   0.245   5.1845  -0.0429  -0.7828
 0CB  H21  H  HCH2  0   0.256   4.2873   1.0006  -1.8815
 0CB  H22  H  HCH2  0   0.265   6.6985   1.1253  -2.4163
 0CB  H23  H  HCH2  0   0.260   6.1315   2.6677  -1.8504
 0CB  H24  H  HCH3  0   0.253   8.4728   0.5404   1.8502
 0CB  H25  H  HCH3  0   0.261   9.7718  -0.1367   0.8739
 0CB  H26  H  HCH3  0   0.254   9.5730   1.6173   0.9978
 0CB  H27  H  H     0   0.324   7.6712  -0.4005  -1.8534
 0CB  H28  H  HCH2  0   0.281   7.5897   2.5342   1.4221
 0CB  H29  H  HCH2  0   0.252   6.6472   3.4748   0.2974
 0CB  H30  H  HCH2  0   0.255   5.1872   2.4988   2.0479
 0CB  H31  H  HCH2  0   0.239   5.7485   0.8751   1.6404
 0CB  C22  C  C     0   0.338  -1.3287  -6.2698   1.3811

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
 0CB  C13  C14  aromatic  1.367  0.020  1.367
 0CB  C13  C6   aromatic  1.412  0.020  1.412
 0CB  C14  C15  aromatic  1.416  0.020  1.416
 0CB  N24  C22  double    1.278  0.020  1.278
 0CB  C1   C6   aromatic  1.414  0.020  1.414
 0CB  C1   C2   aromatic  1.367  0.020  1.367
 0CB  C6   C5   aromatic  1.418  0.020  1.418
 0CB  C15  C22  single    1.490  0.020  1.490
 0CB  C15  C16  aromatic  1.373  0.020  1.373
 0CB  C22  N26  single    1.365  0.020  1.365
 0CB  C2   C3   aromatic  1.417  0.020  1.417
 0CB  C5   C16  aromatic  1.411  0.020  1.411
 0CB  C5   C4   aromatic  1.415  0.020  1.415
 0CB  C3   C4   aromatic  1.370  0.020  1.370
 0CB  C3   C28  single    1.505  0.020  1.505
 0CB  O38  S32  double    1.450  0.020  1.450
 0CB  C28  N30  single    1.470  0.020  1.470
 0CB  C42  C43  aromatic  1.386  0.020  1.386
 0CB  C42  C40  aromatic  1.387  0.020  1.387
 0CB  O36  S32  double    1.454  0.020  1.454
 0CB  N30  S32  single    1.643  0.020  1.643
 0CB  N30  C40  single    1.423  0.020  1.423
 0CB  S32  C34  single    1.797  0.020  1.797
 0CB  C43  C44  aromatic  1.395  0.020  1.395
 0CB  C40  C46  aromatic  1.392  0.020  1.392
 0CB  O54  C53  double    1.201  0.020  1.201
 0CB  C66  C67  single    1.527  0.020  1.527
 0CB  C66  N65  single    1.450  0.020  1.450
 0CB  C53  O57  single    1.320  0.020  1.320
 0CB  C53  C34  single    1.510  0.020  1.510
 0CB  C44  O59  single    1.344  0.020  1.344
 0CB  C44  C45  aromatic  1.397  0.020  1.397
 0CB  C46  C45  aromatic  1.382  0.020  1.382
 0CB  C76  C74  single    1.506  0.020  1.506
 0CB  O59  C61  single    1.424  0.020  1.424
 0CB  C67  C61  single    1.525  0.020  1.525
 0CB  N65  C74  single    1.377  0.020  1.377
 0CB  N65  C64  single    1.454  0.020  1.454
 0CB  C74  N82  double    1.279  0.020  1.279
 0CB  C64  C63  single    1.527  0.020  1.527
 0CB  C61  C63  single    1.521  0.020  1.521
 0CB  C13  H1   single    0.930  0.020  1.080
 0CB  C14  H2   single    0.930  0.020  1.080
 0CB  C16  H3   single    0.930  0.020  1.080
 0CB  C1   H4   single    0.930  0.020  1.080
 0CB  C2   H5   single    0.930  0.020  1.080
 0CB  C4   H6   single    0.930  0.020  1.080
 0CB  C34  H7   single    0.970  0.020  1.090
 0CB  C34  H8   single    0.970  0.020  1.090
 0CB  O57  H9   single    0.850  0.020  0.980
 0CB  C28  H10  single    0.970  0.020  1.090
 0CB  C28  H11  single    0.970  0.020  1.090
 0CB  N26  H12  single    0.890  0.020  1.040
 0CB  N26  H13  single    0.890  0.020  1.040
 0CB  N24  H14  single    0.890  0.020  1.040
 0CB  C46  H15  single    0.930  0.020  1.080
 0CB  C45  H16  single    0.930  0.020  1.080
 0CB  C43  H17  single    0.930  0.020  1.080
 0CB  C42  H18  single    0.930  0.020  1.080
 0CB  C61  H19  single    0.970  0.020  1.090
 0CB  C67  H20  single    0.970  0.020  1.090
 0CB  C67  H21  single    0.970  0.020  1.090
 0CB  C66  H22  single    0.970  0.020  1.090
 0CB  C66  H23  single    0.970  0.020  1.090
 0CB  C76  H24  single    0.970  0.020  1.090
 0CB  C76  H25  single    0.970  0.020  1.090
 0CB  C76  H26  single    0.970  0.020  1.090
 0CB  N82  H27  single    0.890  0.020  1.040
 0CB  C64  H28  single    0.970  0.020  1.090
 0CB  C64  H29  single    0.970  0.020  1.090
 0CB  C63  H30  single    0.970  0.020  1.090
 0CB  C63  H31  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
 0CB  H1   C13  C6   119.17  3.000
 0CB  H1   C13  C14  120.05  3.000
 0CB  C6   C13  C14  120.79  3.000
 0CB  H2   C14  C15  120.17  3.000
 0CB  H2   C14  C13  119.04  3.000
 0CB  C15  C14  C13  120.78  3.000
 0CB  H3   C16  C15  119.64  3.000
 0CB  H3   C16  C5   119.18  3.000
 0CB  C15  C16  C5   121.18  3.000
 0CB  H4   C1   C6   119.17  3.000
 0CB  H4   C1   C2   120.23  3.000
 0CB  C6   C1   C2   120.60  3.000
 0CB  H5   C2   C3   119.47  3.000
 0CB  H5   C2   C1   119.56  3.000
 0CB  C3   C2   C1   120.97  3.000
 0CB  C28  C3   C4   120.76  3.000
 0CB  C28  C3   C2   120.05  3.000
 0CB  C4   C3   C2   119.17  3.000
 0CB  H6   C4   C5   118.70  3.000
 0CB  H6   C4   C3   120.03  3.000
 0CB  C5   C4   C3   121.27  3.000
 0CB  C6   C5   C4   119.08  3.000
 0CB  C4   C5   C16  121.66  3.000
 0CB  C6   C5   C16  119.26  3.000
 0CB  C5   C6   C1   118.89  3.000
 0CB  C5   C6   C13  118.76  3.000
 0CB  C1   C6   C13  122.35  3.000
 0CB  N30  S32  C34  104.99  3.000
 0CB  C34  S32  O38  107.28  3.000
 0CB  N30  S32  O38  108.05  3.000
 0CB  C34  S32  O36  107.80  3.000
 0CB  N30  S32  O36  107.40  3.000
 0CB  O38  S32  O36  120.33  3.000
 0CB  H8   C34  H7   107.68  3.000
 0CB  H8   C34  C53  109.62  3.000
 0CB  H7   C34  C53  110.88  3.000
 0CB  H8   C34  S32  108.36  3.000
 0CB  H7   C34  S32  108.59  3.000
 0CB  C53  C34  S32  111.59  3.000
 0CB  O54  C53  O57  124.95  3.000
 0CB  O57  C53  C34  110.23  3.000
 0CB  O54  C53  C34  124.81  3.000
 0CB  H9   O57  C53  110.37  3.000
 0CB  C40  N30  C28  119.35  3.000
 0CB  C40  N30  S32  118.39  3.000
 0CB  C28  N30  S32  121.74  3.000
 0CB  H11  C28  H10  106.67  3.000
 0CB  H11  C28  N30  108.96  3.000
 0CB  H10  C28  N30  105.71  3.000
 0CB  H11  C28  C3   111.02  3.000
 0CB  H10  C28  C3   110.21  3.000
 0CB  N30  C28  C3   113.89  3.000
 0CB  C22  C15  C16  119.44  3.000
 0CB  C16  C15  C14  119.24  3.000
 0CB  C22  C15  C14  121.32  3.000
 0CB  H13  N26  H12  113.41  3.000
 0CB  H13  N26  C22  117.26  3.000
 0CB  H12  N26  C22  118.63  3.000
 0CB  H14  N24  C22  111.08  3.000
 0CB  C42  C40  C46  119.00  3.000
 0CB  C46  C40  N30  121.48  3.000
 0CB  C42  C40  N30  119.49  3.000
 0CB  H15  C46  C45  119.21  3.000
 0CB  H15  C46  C40  120.30  3.000
 0CB  C45  C46  C40  120.49  3.000
 0CB  H16  C45  C44  119.48  3.000
 0CB  H16  C45  C46  120.06  3.000
 0CB  C44  C45  C46  120.45  3.000
 0CB  O59  C44  C43  125.02  3.000
 0CB  O59  C44  C45  115.82  3.000
 0CB  C43  C44  C45  119.16  3.000
 0CB  H17  C43  C42  118.22  3.000
 0CB  H17  C43  C44  121.93  3.000
 0CB  C42  C43  C44  119.84  3.000
 0CB  H18  C42  C43  119.33  3.000
 0CB  H18  C42  C40  119.61  3.000
 0CB  C43  C42  C40  121.06  3.000
 0CB  C61  O59  C44  120.90  3.000
 0CB  H19  C61  C63  107.84  3.000
 0CB  H19  C61  C67  109.32  3.000
 0CB  C63  C61  C67  110.84  3.000
 0CB  H19  C61  O59  109.78  3.000
 0CB  C63  C61  O59  106.98  3.000
 0CB  C67  C61  O59  111.98  3.000
 0CB  H21  C67  H20  107.33  3.000
 0CB  H21  C67  C66  109.39  3.000
 0CB  H20  C67  C66  109.81  3.000
 0CB  H21  C67  C61  111.41  3.000
 0CB  H20  C67  C61  109.55  3.000
 0CB  C66  C67  C61  109.31  3.000
 0CB  H23  C66  H22  105.58  3.000
 0CB  H23  C66  N65  107.81  3.000
 0CB  H22  C66  N65  111.14  3.000
 0CB  H23  C66  C67  109.83  3.000
 0CB  H22  C66  C67  110.93  3.000
 0CB  N65  C66  C67  111.33  3.000
 0CB  C64  N65  C74  121.22  3.000
 0CB  C64  N65  C66  110.77  3.000
 0CB  C74  N65  C66  120.49  3.000
 0CB  N82  C74  C76  117.07  3.000
 0CB  N82  C74  N65  126.70  3.000
 0CB  C76  C74  N65  116.18  3.000
 0CB  H26  C76  H25  108.78  3.000
 0CB  H26  C76  H24  107.52  3.000
 0CB  H25  C76  H24  107.90  3.000
 0CB  H26  C76  C74  111.91  3.000
 0CB  H25  C76  C74  108.77  3.000
 0CB  H24  C76  C74  111.85  3.000
 0CB  H27  N82  C74  113.27  3.000
 0CB  H29  C64  H28  106.14  3.000
 0CB  H29  C64  C63  109.91  3.000
 0CB  H28  C64  C63  110.40  3.000
 0CB  H29  C64  N65  108.12  3.000
 0CB  H28  C64  N65  111.13  3.000
 0CB  C63  C64  N65  111.00  3.000
 0CB  H31  C63  H30  107.64  3.000
 0CB  H31  C63  C64  109.43  3.000
 0CB  H30  C63  C64  109.66  3.000
 0CB  H31  C63  C61  109.87  3.000
 0CB  H30  C63  C61  110.17  3.000
 0CB  C64  C63  C61  110.02  3.000
 0CB  N24  C22  N26  126.09  3.000
 0CB  N26  C22  C15  115.13  3.000
 0CB  N24  C22  C15  118.73  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
 0CB  CONST_01  C16  C15  C14  C13     0.00   0.0  0
 0CB  CONST_02  C2   C1   C6   C13   180.00   0.0  0
 0CB  CONST_03  C16  C5   C6   C13     0.00   0.0  0
 0CB  CONST_04  C4   C5   C6   C13   180.00   0.0  0
 0CB  CONST_05  C1   C6   C13  C14   180.00   0.0  0
 0CB  CONST_06  C5   C6   C13  C14     0.00   0.0  0
 0CB  CONST_07  C5   C16  C15  C14     0.00   0.0  0
 0CB  CONST_08  C1   C6   C5   C16   180.00   0.0  0
 0CB  CONST_09  C3   C4   C5   C16   180.00   0.0  0
 0CB  CONST_10  C4   C5   C6   C1      0.00   0.0  0
 0CB  CONST_11  C4   C3   C2   C1      0.00   0.0  0
 0CB  CONST_12  C5   C6   C1   C2      0.00   0.0  0
 0CB  CONST_13  C5   C4   C3   C2      0.00   0.0  0
 0CB  CONST_14  C6   C1   C2   C3      0.00   0.0  0
 0CB  CONST_15  C6   C5   C4   C3      0.00   0.0  0
 0CB  CONST_16  C15  C16  C5   C4    180.00   0.0  0
 0CB  CONST_17  C15  C14  C13  C6      0.00   0.0  0
 0CB  CONST_18  C15  C16  C5   C6      0.00   0.0  0
 0CB  CONST_19  C44  C43  C42  C40     0.00   0.0  0
 0CB  CONST_20  C44  C45  C46  C40     0.00   0.0  0
 0CB  CONST_21  C43  C42  C40  C46     0.00   0.0  0
 0CB  CONST_22  C43  C44  C45  C46     0.00   0.0  0
 0CB  CONST_23  C42  C43  C44  C45     0.00   0.0  0
 0CB  CONST_24  C42  C40  C46  C45     0.00   0.0  0
 0CB  CONST_25  C22  C15  C14  C13   180.00   0.0  0
 0CB  CONST_26  C5   C16  C15  C22   180.00   0.0  0
 0CB  CONST_27  C28  C3   C2   C1    180.00   0.0  0
 0CB  CONST_28  C28  C3   C4   C5    180.00   0.0  0
 0CB  CONST_29  C43  C42  C40  N30   180.00   0.0  0
 0CB  CONST_30  C45  C46  C40  N30   180.00   0.0  0
 0CB  CONST_31  O59  C44  C45  C46   180.00   0.0  0
 0CB  CONST_32  O59  C44  C43  C42   180.00   0.0  0
 0CB  CONST_33  H4   C1   C6   C13     0.00   0.0  0
 0CB  CONST_34  H3   C16  C15  C14   180.00   0.0  0
 0CB  CONST_35  H2   C14  C15  C16   180.00   0.0  0
 0CB  CONST_36  H6   C4   C5   C16     0.00   0.0  0
 0CB  CONST_37  H1   C13  C6   C1      0.00   0.0  0
 0CB  CONST_38  H5   C2   C3   C4    180.00   0.0  0
 0CB  CONST_39  H17  C43  C42  C40   180.00   0.0  0
 0CB  CONST_40  H16  C45  C46  C40   180.00   0.0  0
 0CB  CONST_41  H18  C42  C40  C46   180.00   0.0  0
 0CB  CONST_42  H15  C46  C45  C44   180.00   0.0  0
 0CB  CONST_47  C76  C74  N65  C66   180.00   0.0  0
 0CB  CONST_48  N82  C74  N65  C66     0.00   0.0  0
 0CB  CONST_51  H14  N24  C22  C15   180.00   0.0  0
 0CB  CONST_53  H13  N26  C22  C15   180.00   0.0  0
 0CB  CONST_54  H27  N82  C74  N65     0.00   0.0  0
 0CB  CONST_55  H9   O57  C53  C34   180.00   0.0  0
 0CB  Var_01    N65  C66  C67  C61    57.42  30.0  1
 0CB  Var_02    N65  C64  C63  C61   -56.63  30.0  1
 0CB  Var_03    C64  N65  C66  C67   -61.11  30.0  1
 0CB  Var_04    C63  C64  N65  C66    60.40  30.0  1
 0CB  Var_05    N24  C22  C15  C14  -153.01  30.0  2
 0CB  Var_06    N30  C28  C3   C2     86.43  30.0  2
 0CB  Var_07    C40  N30  C28  C3     86.07  30.0  3
 0CB  Var_08    H24  C76  C74  N65    69.83  30.0  3
 0CB  Var_09    C53  C34  S32  O36   -61.22  30.0  3
 0CB  Var_10    O54  C53  C34  S32   -10.95  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
 0CB  chir_01  C61  O59  C67  C63  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
 0CB  plan-1  N30  0.020
 0CB  plan-1  C40  0.020
 0CB  plan-1  C46  0.020
 0CB  plan-1  C45  0.020
 0CB  plan-1  C44  0.020
 0CB  plan-1  C43  0.020
 0CB  plan-1  C42  0.020
 0CB  plan-1  O59  0.020
 0CB  plan-1  H15  0.020
 0CB  plan-1  H16  0.020
 0CB  plan-1  H17  0.020
 0CB  plan-1  H18  0.020
 0CB  plan-2  C13  0.020
 0CB  plan-2  C14  0.020
 0CB  plan-2  C16  0.020
 0CB  plan-2  C1   0.020
 0CB  plan-2  C2   0.020
 0CB  plan-2  C3   0.020
 0CB  plan-2  C4   0.020
 0CB  plan-2  C5   0.020
 0CB  plan-2  C6   0.020
 0CB  plan-2  C28  0.020
 0CB  plan-2  C15  0.020
 0CB  plan-2  H1   0.020
 0CB  plan-2  H2   0.020
 0CB  plan-2  H3   0.020
 0CB  plan-2  H4   0.020
 0CB  plan-2  H5   0.020
 0CB  plan-2  H6   0.020
 0CB  plan-2  C22  0.020
 0CB  plan-3  S32  0.020
 0CB  plan-3  N30  0.020
 0CB  plan-3  C28  0.020
 0CB  plan-3  C40  0.020
 0CB  plan-4  C66  0.020
 0CB  plan-4  N65  0.020
 0CB  plan-4  C74  0.020
 0CB  plan-4  C76  0.020
 0CB  plan-4  N82  0.020
 0CB  plan-4  C64  0.020
 0CB  plan-4  H27  0.020
 0CB  plan-5  C15  0.020
 0CB  plan-5  N26  0.020
 0CB  plan-5  N24  0.020
 0CB  plan-5  H12  0.020
 0CB  plan-5  H13  0.020
 0CB  plan-5  H14  0.020
 0CB  plan-5  C22  0.020
 0CB  plan-6  C34  0.020
 0CB  plan-6  C53  0.020
 0CB  plan-6  O57  0.020
 0CB  plan-6  O54  0.020
 0CB  plan-6  H9   0.020

