# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr  5 12:33:42 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: (1S)-1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(1H-tetrazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3(2H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1cc2CC(=O)N([C@@H](c3ccc(Cl)cc3)c2cc1OCC)c4ccc(C)cc4OCc5[nH]nnn5
#
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
 4SS  4SS  (1S)-1-(4-chlorophenyl)-6,7-diethoxy-2-[4-methyl-2-(1H-tetrazol-5-ylmethoxy)phenyl]-1,4-dihydroisoquinolin-3(2H)-one  ligand  66  38  .  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_4SS
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
 4SS  C2   C   CR6   0  -0.056  -1.4513  -5.1691   0.1288
 4SS  C3   C   CR16  0  -0.193  -0.9711  -4.4901   1.2386
 4SS  C44  C   CR6   0   0.191  -2.7177   0.4217  -0.6556
 4SS  C45  C   CR6   0   0.424  -2.6135   1.7360  -0.1888
 4SS  C46  C   CR16  0  -0.431  -3.7413   2.4096   0.2556
 4SS  C48  C   CR6   0   0.114  -4.9875   1.7806   0.2434
 4SS  C49  C   CR16  0  -0.328  -5.0810   0.4719  -0.2152
 4SS  C51  C   CR16  0  -0.255  -3.9511  -0.1993  -0.6658
 4SS  C53  C   CH3   0  -0.723  -6.2088   2.5267   0.6931
 4SS  C58  C   CH2   0  -0.223  -1.1364   3.5369   0.3093
 4SS  C12  C   CR16  0  -0.290  -0.7591  -0.9272  -0.0574
 4SS  C15  C   CR6   0   0.527  -1.0673   0.0262  -2.3296
 4SS  C16  C   C     0  -0.661   0.2978  -0.5356  -2.6507
 4SS  C19  C   CR66  0   0.051   1.2279  -0.4464  -1.4796
 4SS  C20  C   CR66  0   0.142   0.7147  -0.6442  -0.2158
 4SS  C21  C   CR16  0  -0.484   1.5519  -0.5573   0.9011
 4SS  C23  C   CR6   0   0.323   2.9032  -0.2910   0.7522
 4SS  C24  C   CR6   0   0.326   3.4270  -0.0766  -0.5432
 4SS  C25  C   CR16  0  -0.443   2.5837  -0.1543  -1.6383
 4SS  C28  C   CH2   0  -0.191   5.3120   0.5469  -1.8497
 4SS  CL1  CL  CL    0  -0.128  -1.7181  -6.8789   0.2234
 4SS  C5   C   CR16  0  -0.305  -0.7700  -3.1227   1.1549
 4SS  C7   C   CR6   0   0.210  -1.0361  -2.4213  -0.0187
 4SS  C8   C   CR16  0  -0.336  -1.5291  -3.1238  -1.1108
 4SS  C10  C   CR16  0  -0.189  -1.7345  -4.4958  -1.0466
 4SS  N14  N   NR6   0  -0.549  -1.5336  -0.2328  -1.0791
 4SS  O27  O   O2    0  -0.461   4.7362   0.2058  -0.5951
 4SS  C31  C   CH3   0  -0.682   6.7717   0.8587  -1.6240
 4SS  O35  O   O2    0  -0.459   3.7831  -0.1880   1.7591
 4SS  C36  C   CH2   0  -0.193   3.3143  -0.3550   3.0908
 4SS  C39  C   CH3   0  -0.680   4.4878  -0.1953   4.0268
 4SS  O43  O   O     0  -0.469  -1.7159   0.6619  -3.1401
 4SS  O57  O   O2    0  -0.481  -1.3668   2.2502  -0.2090
 4SS  C61  C   CR5   0   0.471   0.3338   3.7437   0.2568
 4SS  N62  N   NR15  0  -0.481   1.2509   2.7776   0.2878
 4SS  N63  N   N     0  -0.064   2.4521   3.3278   0.2625
 4SS  N65  N   N     0  -0.140   2.2699   4.5876   0.2228
 4SS  N66  N   N     0  -0.341   0.9687   4.8869   0.2142
 4SS  H1   H   HCR6  0   0.283  -0.7650  -5.0152   2.1612
 4SS  H2   H   HCR6  0   0.281  -3.6739   3.4285   0.6171
 4SS  H3   H   HCR6  0   0.253  -6.0406  -0.0294  -0.2300
 4SS  H4   H   HCR6  0   0.261  -4.0303  -1.2173  -1.0259
 4SS  H5   H   HCH3  0   0.254  -6.7068   2.9983  -0.1563
 4SS  H6   H   HCH3  0   0.248  -6.9315   1.8611   1.1635
 4SS  H7   H   HCH3  0   0.247  -5.9607   3.3157   1.4020
 4SS  H8   H   HCH2  0   0.280  -1.6345   4.3162  -0.2742
 4SS  H9   H   HCH2  0   0.281  -1.4779   3.6220   1.3471
 4SS  H10  H   HCR6  0   0.309  -1.0745  -0.5141   0.9043
 4SS  H11  H   H     0   0.300   0.1781  -1.5806  -2.9624
 4SS  H12  H   H     0   0.293   0.6887   0.0001  -3.5151
 4SS  H13  H   HCR6  0   0.291   1.1282  -0.6936   1.8876
 4SS  H14  H   HCR6  0   0.285   2.9591   0.0258  -2.6370
 4SS  H15  H   HCH2  0   0.226   5.2024  -0.2833  -2.5554
 4SS  H16  H   HCH2  0   0.226   4.7941   1.4135  -2.2740
 4SS  H17  H   HCR6  0   0.260  -0.4094  -2.6003   2.0324
 4SS  H18  H   HCR6  0   0.264  -1.7837  -2.6155  -2.0310
 4SS  H19  H   HCR6  0   0.283  -2.1227  -5.0244  -1.9064
 4SS  H20  H   HCH3  0   0.236   6.8989   1.6932  -0.9344
 4SS  H21  H   HCH3  0   0.236   7.3083  -0.0046  -1.2305
 4SS  H22  H   HCH3  0   0.239   7.2326   1.1341  -2.5720
 4SS  H23  H   HCH2  0   0.226   2.5420   0.3894   3.3131
 4SS  H24  H   HCH2  0   0.226   2.8628  -1.3458   3.2106
 4SS  H25  H   HCH3  0   0.239   4.1450  -0.3144   5.0541
 4SS  H26  H   HCH3  0   0.237   5.2528  -0.9483   3.8385
 4SS  H27  H   HCH3  0   0.236   4.9397   0.7925   3.9373
 4SS  H28  H   HNR5  0   0.455   1.1375   1.7704   0.3297

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
 4SS  C39  C36  single    1.509  0.020  1.509
 4SS  C36  O35  single    1.422  0.020  1.422
 4SS  O35  C23  single    1.341  0.020  1.341
 4SS  CL1  C2   single    1.733  0.020  1.733
 4SS  C31  C28  single    1.510  0.020  1.510
 4SS  C23  C21  aromatic  1.385  0.020  1.385
 4SS  C23  C24  aromatic  1.414  0.020  1.414
 4SS  O27  C28  single    1.422  0.020  1.422
 4SS  O27  C24  single    1.340  0.020  1.340
 4SS  C3   C2   aromatic  1.387  0.020  1.387
 4SS  C3   C5   aromatic  1.385  0.020  1.385
 4SS  C21  C20  aromatic  1.399  0.020  1.399
 4SS  C2   C10  aromatic  1.384  0.020  1.384
 4SS  C24  C25  aromatic  1.384  0.020  1.384
 4SS  N65  N63  aromatic  1.274  0.020  1.274
 4SS  N65  N66  aromatic  1.335  0.020  1.335
 4SS  C5   C7   aromatic  1.393  0.020  1.393
 4SS  C10  C8   aromatic  1.389  0.020  1.389
 4SS  N63  N62  aromatic  1.321  0.020  1.321
 4SS  N66  C61  aromatic  1.308  0.020  1.308
 4SS  C7   C8   aromatic  1.389  0.020  1.389
 4SS  C7   C12  single    1.520  0.020  1.520
 4SS  C20  C12  single    1.509  0.020  1.509
 4SS  C20  C19  aromatic  1.378  0.020  1.378
 4SS  C25  C19  aromatic  1.396  0.020  1.396
 4SS  C12  N14  single    1.458  0.020  1.458
 4SS  C19  C16  single    1.498  0.020  1.498
 4SS  N62  C61  aromatic  1.332  0.020  1.332
 4SS  C61  C58  single    1.486  0.020  1.486
 4SS  N14  C44  single    1.418  0.020  1.418
 4SS  N14  C15  single    1.360  0.020  1.360
 4SS  C16  C15  single    1.511  0.020  1.511
 4SS  O57  C58  single    1.406  0.020  1.406
 4SS  O57  C45  single    1.349  0.020  1.349
 4SS  C44  C45  aromatic  1.399  0.020  1.399
 4SS  C44  C51  aromatic  1.381  0.020  1.381
 4SS  C45  C46  aromatic  1.387  0.020  1.387
 4SS  C15  O43  double    1.217  0.020  1.217
 4SS  C51  C49  aromatic  1.389  0.020  1.389
 4SS  C46  C48  aromatic  1.396  0.020  1.396
 4SS  C49  C48  aromatic  1.390  0.020  1.390
 4SS  C48  C53  single    1.500  0.020  1.500
 4SS  C3   H1   single    0.930  0.020  1.080
 4SS  C46  H2   single    0.930  0.020  1.080
 4SS  C49  H3   single    0.930  0.020  1.080
 4SS  C51  H4   single    0.930  0.020  1.080
 4SS  C53  H5   single    0.970  0.020  1.090
 4SS  C53  H6   single    0.970  0.020  1.090
 4SS  C53  H7   single    0.970  0.020  1.090
 4SS  C58  H8   single    0.970  0.020  1.090
 4SS  C58  H9   single    0.970  0.020  1.090
 4SS  C12  H10  single    0.970  0.020  1.090
 4SS  C16  H11  single    0.970  0.020  1.090
 4SS  C16  H12  single    0.970  0.020  1.090
 4SS  C21  H13  single    0.930  0.020  1.080
 4SS  C25  H14  single    0.930  0.020  1.080
 4SS  C28  H15  single    0.970  0.020  1.090
 4SS  C28  H16  single    0.970  0.020  1.090
 4SS  C5   H17  single    0.930  0.020  1.080
 4SS  C8   H18  single    0.930  0.020  1.080
 4SS  C10  H19  single    0.930  0.020  1.080
 4SS  C31  H20  single    0.970  0.020  1.090
 4SS  C31  H21  single    0.970  0.020  1.090
 4SS  C31  H22  single    0.970  0.020  1.090
 4SS  C36  H23  single    0.970  0.020  1.090
 4SS  C36  H24  single    0.970  0.020  1.090
 4SS  C39  H25  single    0.970  0.020  1.090
 4SS  C39  H26  single    0.970  0.020  1.090
 4SS  C39  H27  single    0.970  0.020  1.090
 4SS  N62  H28  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
 4SS  C10  C2   CL1  119.66  3.000
 4SS  C10  C2   C3   120.82  3.000
 4SS  CL1  C2   C3   119.51  3.000
 4SS  H1   C3   C5   120.23  3.000
 4SS  H1   C3   C2   120.73  3.000
 4SS  C5   C3   C2   119.04  3.000
 4SS  N14  C44  C51  122.43  3.000
 4SS  C51  C44  C45  119.44  3.000
 4SS  N14  C44  C45  118.12  3.000
 4SS  O57  C45  C46  124.84  3.000
 4SS  C46  C45  C44  120.19  3.000
 4SS  O57  C45  C44  114.97  3.000
 4SS  H2   C46  C48  118.83  3.000
 4SS  H2   C46  C45  120.88  3.000
 4SS  C48  C46  C45  120.29  3.000
 4SS  C53  C48  C49  120.83  3.000
 4SS  C53  C48  C46  120.00  3.000
 4SS  C49  C48  C46  119.16  3.000
 4SS  H3   C49  C51  119.52  3.000
 4SS  H3   C49  C48  120.01  3.000
 4SS  C51  C49  C48  120.47  3.000
 4SS  H4   C51  C49  120.17  3.000
 4SS  H4   C51  C44  119.38  3.000
 4SS  C49  C51  C44  120.45  3.000
 4SS  H7   C53  H6   108.22  3.000
 4SS  H7   C53  H5   107.30  3.000
 4SS  H6   C53  H5   107.30  3.000
 4SS  H7   C53  C48  111.71  3.000
 4SS  H6   C53  C48  111.45  3.000
 4SS  H5   C53  C48  110.67  3.000
 4SS  H9   C58  H8   107.94  3.000
 4SS  H9   C58  C61  109.33  3.000
 4SS  H8   C58  C61  109.43  3.000
 4SS  H9   C58  O57  111.67  3.000
 4SS  H8   C58  O57  112.38  3.000
 4SS  C61  C58  O57  106.05  3.000
 4SS  H10  C12  N14  106.45  3.000
 4SS  H10  C12  C7   107.25  3.000
 4SS  N14  C12  C7   112.91  3.000
 4SS  H10  C12  C20  107.65  3.000
 4SS  N14  C12  C20  110.85  3.000
 4SS  C7   C12  C20  111.40  3.000
 4SS  O43  C15  N14  121.94  3.000
 4SS  O43  C15  C16  122.29  3.000
 4SS  N14  C15  C16  115.76  3.000
 4SS  H12  C16  H11  106.38  3.000
 4SS  H12  C16  C19  111.61  3.000
 4SS  H11  C16  C19  110.27  3.000
 4SS  H12  C16  C15  108.06  3.000
 4SS  H11  C16  C15  108.42  3.000
 4SS  C19  C16  C15  111.88  3.000
 4SS  C25  C19  C20  119.73  3.000
 4SS  C25  C19  C16  121.77  3.000
 4SS  C20  C19  C16  118.49  3.000
 4SS  C21  C20  C19  120.03  3.000
 4SS  C19  C20  C12  119.13  3.000
 4SS  C21  C20  C12  120.83  3.000
 4SS  H13  C21  C23  120.27  3.000
 4SS  H13  C21  C20  119.06  3.000
 4SS  C23  C21  C20  120.66  3.000
 4SS  O35  C23  C24  115.67  3.000
 4SS  C24  C23  C21  119.28  3.000
 4SS  O35  C23  C21  125.03  3.000
 4SS  O27  C24  C25  125.19  3.000
 4SS  C25  C24  C23  119.38  3.000
 4SS  O27  C24  C23  115.43  3.000
 4SS  H14  C25  C24  120.62  3.000
 4SS  H14  C25  C19  118.47  3.000
 4SS  C24  C25  C19  120.90  3.000
 4SS  H16  C28  H15  107.64  3.000
 4SS  H16  C28  C31  110.60  3.000
 4SS  H15  C28  C31  110.47  3.000
 4SS  H16  C28  O27  109.89  3.000
 4SS  H15  C28  O27  110.25  3.000
 4SS  C31  C28  O27  108.01  3.000
 4SS  H17  C5   C7   120.23  3.000
 4SS  H17  C5   C3   118.41  3.000
 4SS  C7   C5   C3   121.36  3.000
 4SS  C8   C7   C5   118.40  3.000
 4SS  C8   C7   C12  122.80  3.000
 4SS  C5   C7   C12  118.79  3.000
 4SS  H18  C8   C10  117.95  3.000
 4SS  H18  C8   C7   120.99  3.000
 4SS  C10  C8   C7   121.05  3.000
 4SS  H19  C10  C8   119.95  3.000
 4SS  H19  C10  C2   120.73  3.000
 4SS  C8   C10  C2   119.32  3.000
 4SS  C15  N14  C12  123.57  3.000
 4SS  C15  N14  C44  118.25  3.000
 4SS  C12  N14  C44  117.02  3.000
 4SS  C28  O27  C24  118.70  3.000
 4SS  H22  C31  H21  107.82  3.000
 4SS  H22  C31  H20  107.92  3.000
 4SS  H21  C31  H20  108.69  3.000
 4SS  H22  C31  C28  109.34  3.000
 4SS  H21  C31  C28  111.49  3.000
 4SS  H20  C31  C28  111.44  3.000
 4SS  C36  O35  C23  118.55  3.000
 4SS  H24  C36  H23  107.57  3.000
 4SS  H24  C36  C39  110.38  3.000
 4SS  H23  C36  C39  110.51  3.000
 4SS  H24  C36  O35  110.16  3.000
 4SS  H23  C36  O35  110.04  3.000
 4SS  C39  C36  O35  108.18  3.000
 4SS  H27  C39  H26  108.72  3.000
 4SS  H27  C39  H25  107.87  3.000
 4SS  H26  C39  H25  107.95  3.000
 4SS  H27  C39  C36  111.55  3.000
 4SS  H26  C39  C36  111.44  3.000
 4SS  H25  C39  C36  109.17  3.000
 4SS  C58  O57  C45  119.65  3.000
 4SS  N66  C61  N62  107.47  3.000
 4SS  N62  C61  C58  125.41  3.000
 4SS  N66  C61  C58  127.09  3.000
 4SS  H28  N62  N63  121.05  3.000
 4SS  H28  N62  C61  130.08  3.000
 4SS  N63  N62  C61  108.87  3.000
 4SS  N65  N63  N62  106.40  3.000
 4SS  N66  N65  N63  111.18  3.000
 4SS  N65  N66  C61  106.07  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
 4SS  CONST_01  C7   C5   C3   C2     0.00   0.0  0
 4SS  CONST_02  C7   C8   C10  C2     0.00   0.0  0
 4SS  CONST_03  C8   C10  C2   C3     0.00   0.0  0
 4SS  CONST_04  C8   C7   C5   C3     0.00   0.0  0
 4SS  CONST_05  C48  C46  C45  C44    0.00   0.0  0
 4SS  CONST_06  C48  C49  C51  C44    0.00   0.0  0
 4SS  CONST_07  C49  C51  C44  C45    0.00   0.0  0
 4SS  CONST_08  C49  C48  C46  C45    0.00   0.0  0
 4SS  CONST_09  C51  C44  C45  C46    0.00   0.0  0
 4SS  CONST_10  C51  C49  C48  C46    0.00   0.0  0
 4SS  CONST_11  C23  C21  C20  C19    0.00   0.0  0
 4SS  CONST_12  C23  C24  C25  C19    0.00   0.0  0
 4SS  CONST_13  C24  C23  C21  C20    0.00   0.0  0
 4SS  CONST_14  C24  C25  C19  C20    0.00   0.0  0
 4SS  CONST_15  C25  C24  C23  C21    0.00   0.0  0
 4SS  CONST_16  C25  C19  C20  C21    0.00   0.0  0
 4SS  CONST_17  C10  C2   C3   C5     0.00   0.0  0
 4SS  CONST_18  C10  C8   C7   C5     0.00   0.0  0
 4SS  CONST_19  N63  N65  N66  C61    0.00   0.0  0
 4SS  CONST_20  N65  N63  N62  C61    0.00   0.0  0
 4SS  CONST_21  N66  N65  N63  N62    0.00   0.0  0
 4SS  CONST_22  N65  N66  C61  N62    0.00   0.0  0
 4SS  CONST_23  N66  C61  N62  N63    0.00   0.0  0
 4SS  CONST_24  C12  C7   C5   C3   180.00   0.0  0
 4SS  CONST_25  N14  C44  C45  C46  180.00   0.0  0
 4SS  CONST_26  N14  C44  C51  C49  180.00   0.0  0
 4SS  CONST_27  C10  C8   C7   C12  180.00   0.0  0
 4SS  CONST_28  C16  C15  N14  C44  180.00   0.0  0
 4SS  CONST_29  C16  C15  N14  C12    0.00   0.0  0
 4SS  CONST_30  C53  C48  C46  C45  180.00   0.0  0
 4SS  CONST_31  O57  C45  C46  C48  180.00   0.0  0
 4SS  CONST_32  O57  C45  C44  C51  180.00   0.0  0
 4SS  CONST_33  C53  C48  C49  C51  180.00   0.0  0
 4SS  CONST_34  N65  N66  C61  C58  180.00   0.0  0
 4SS  CONST_35  N63  N62  C61  C58  180.00   0.0  0
 4SS  CONST_36  O27  C24  C25  C19  180.00   0.0  0
 4SS  CONST_37  O35  C23  C21  C20  180.00   0.0  0
 4SS  CONST_38  O27  C24  C23  C21  180.00   0.0  0
 4SS  CONST_39  O35  C23  C24  C25  180.00   0.0  0
 4SS  CONST_40  C5   C3   C2   CL1  180.00   0.0  0
 4SS  CONST_41  C8   C10  C2   CL1  180.00   0.0  0
 4SS  CONST_42  O57  C45  C44  N14    0.00   0.0  0
 4SS  CONST_43  O43  C15  N14  C44    0.00   0.0  0
 4SS  CONST_44  O43  C15  N14  C12  180.00   0.0  0
 4SS  CONST_45  H17  C5   C3   C2   180.00   0.0  0
 4SS  CONST_46  H18  C8   C10  C2   180.00   0.0  0
 4SS  CONST_47  H19  C10  C2   C3   180.00   0.0  0
 4SS  CONST_48  H2   C46  C45  C44  180.00   0.0  0
 4SS  CONST_49  H3   C49  C51  C44  180.00   0.0  0
 4SS  CONST_50  H4   C51  C44  C45  180.00   0.0  0
 4SS  CONST_51  H13  C21  C20  C12    0.00   0.0  0
 4SS  CONST_52  H14  C25  C19  C16    0.00   0.0  0
 4SS  CONST_53  H1   C3   C5   C7   180.00   0.0  0
 4SS  CONST_54  H28  N62  N63  N65  180.00   0.0  0
 4SS  Var_01    C12  N14  C44  C45   87.09  30.0  2
 4SS  Var_02    C20  C19  C16  C15   36.47  30.0  1
 4SS  Var_03    N14  C15  C16  C19  -38.20  30.0  1
 4SS  Var_04    C61  C58  O57  C45  174.70  30.0  3
 4SS  Var_05    N66  C61  C58  O57  155.99  30.0  2
 4SS  Var_06    H5   C53  C48  C46   93.03  30.0  2
 4SS  Var_07    C39  C36  O35  C23  179.92  30.0  1
 4SS  Var_08    C31  C28  O27  C24  178.20  30.0  3
 4SS  Var_09    H20  C31  C28  O27  -60.17  30.0  3
 4SS  Var_10    H25  C39  C36  O35  179.66  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
 4SS  chir_01  C12  C7  C20  N14  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
 4SS  plan-1  C58  0.020
 4SS  plan-1  C61  0.020
 4SS  plan-1  N62  0.020
 4SS  plan-1  N63  0.020
 4SS  plan-1  N65  0.020
 4SS  plan-1  N66  0.020
 4SS  plan-1  H28  0.020
 4SS  plan-2  C2   0.020
 4SS  plan-2  C3   0.020
 4SS  plan-2  C12  0.020
 4SS  plan-2  CL1  0.020
 4SS  plan-2  C5   0.020
 4SS  plan-2  C7   0.020
 4SS  plan-2  C8   0.020
 4SS  plan-2  C10  0.020
 4SS  plan-2  H1   0.020
 4SS  plan-2  H17  0.020
 4SS  plan-2  H18  0.020
 4SS  plan-2  H19  0.020
 4SS  plan-3  C12  0.020
 4SS  plan-3  C16  0.020
 4SS  plan-3  C19  0.020
 4SS  plan-3  C20  0.020
 4SS  plan-3  C21  0.020
 4SS  plan-3  C23  0.020
 4SS  plan-3  C24  0.020
 4SS  plan-3  C25  0.020
 4SS  plan-3  O27  0.020
 4SS  plan-3  O35  0.020
 4SS  plan-3  H13  0.020
 4SS  plan-3  H14  0.020
 4SS  plan-4  C44  0.020
 4SS  plan-4  C45  0.020
 4SS  plan-4  C46  0.020
 4SS  plan-4  C48  0.020
 4SS  plan-4  C49  0.020
 4SS  plan-4  C51  0.020
 4SS  plan-4  C53  0.020
 4SS  plan-4  N14  0.020
 4SS  plan-4  O57  0.020
 4SS  plan-4  H2   0.020
 4SS  plan-4  H3   0.020
 4SS  plan-4  H4   0.020
 4SS  plan-5  C44  0.020
 4SS  plan-5  C12  0.020
 4SS  plan-5  C15  0.020
 4SS  plan-5  C16  0.020
 4SS  plan-5  N14  0.020
 4SS  plan-5  O43  0.020

