# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 18:19:48 2022
#   Inital geometry file: a 133 line input string
#   Ligand name: 4-chloranyl-~{N}-[(1~{R})-1-[(1~{S},5~{R})-3-quinolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@@H]2[C@H]3C[C@@H](C[C@@H]23)Oc4ccnc5ccccc45
#
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
 SLW  SLW  "4-chloranyl-N-[(1R)-1-[(1S,5R)-3-quinolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide"
  ligand  55  30  .  2022-08-11  2022-08-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_SLW
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
 SLW  C2   C   CR6   0  -0.041  55.8331  48.8780  18.6879
 SLW  C3   C   CR16  0  -0.195  56.3752  49.0072  17.4195
 SLW  C4   C   CR16  0  -0.301  57.4416  49.8718  17.2266
 SLW  C5   C   CR6   0  -0.028  57.9697  50.6010  18.2893
 SLW  C6   C   CR16  0  -0.274  57.4177  50.4408  19.5574
 SLW  C7   C   CR16  0  -0.198  56.3443  49.5911  19.7625
 SLW  C8   C   C     0   0.529  59.1525  51.5067  18.1357
 SLW  O9   O   O     0  -0.475  59.9245  51.6865  19.0665
 SLW  N10  N   NH1   0  -0.653  59.2851  52.0844  16.9288
 SLW  C11  C   CH1   0  -0.078  60.4012  52.9174  16.5301
 SLW  C15  C   CH1   0  -0.221  61.4137  52.1650  15.6831
 SLW  C17  C   CR15  0  -0.276  60.9711  51.1527  14.6678
 SLW  C19  C   CH2   0  -0.423  61.8645  50.8979  13.4771
 SLW  C23  C   CR15  0  -0.269  61.7024  50.7119  15.9051
 SLW  O25  O   O2    0  -0.464  64.0352  49.8997  13.2283
 SLW  C27  C   CR16  0  -0.451  66.1178  50.5786  14.2273
 SLW  C30  C   CR66  0   0.200  67.4437  48.9358  12.4849
 SLW  C31  C   CR16  0  -0.293  68.1310  48.0882  11.5875
 SLW  C32  C   CR16  0  -0.253  67.4453  47.3388  10.6699
 SLW  C33  C   CR16  0  -0.251  66.0404  47.4030  10.6047
 SLW  C34  C   CR16  0  -0.294  65.3447  48.2162  11.4599
 SLW  C35  C   CR66  0  -0.046  66.0302  48.9965  12.4161
 SLW  CL1  CL  CL    0  -0.117  54.5018  47.8019  18.9371
 SLW  C13  C   CH2   0  -0.433  59.8949  54.1557  15.7917
 SLW  C14  C   CH3   0  -0.664  59.0098  55.0530  16.6433
 SLW  C20  C   CR15  0  -0.022  63.2686  50.7551  14.0715
 SLW  C22  C   CH2   0  -0.437  63.0638  50.2001  15.4914
 SLW  C26  C   CR6   0   0.472  65.3603  49.8610  13.3324
 SLW  C28  C   CR16  0  -0.086  67.5159  50.4324  14.1934
 SLW  N29  N   N     0  -0.446  68.1724  49.6570  13.3739
 SLW  H1   H   HCR6  0   0.285  55.9802  48.4370  16.5899
 SLW  H2   H   HCR6  0   0.275  57.8702  49.9403  16.2345
 SLW  H3   H   HCR6  0   0.270  57.8223  50.9894  20.3972
 SLW  H4   H   HCR6  0   0.284  55.9141  49.4832  20.7488
 SLW  H5   H   HNH1  0   0.406  58.5404  51.9710  16.2587
 SLW  H6   H   HCH1  0   0.251  60.9031  53.2421  17.4447
 SLW  H7   H   HCH1  0   0.249  62.2552  52.8034  15.4233
 SLW  H8   H   HCR5  0   0.255  59.9106  50.9596  14.5516
 SLW  H9   H   HCH2  0   0.246  61.8224  51.6798  12.7165
 SLW  H10  H   HCH2  0   0.243  61.5705  49.9573  13.0030
 SLW  H11  H   HCR5  0   0.256  61.1849  50.1865  16.6986
 SLW  H13  H   HCR6  0   0.257  69.2111  48.0485  11.6477
 SLW  H14  H   HCR6  0   0.261  67.9837  46.6930   9.9884
 SLW  H15  H   HCR6  0   0.260  65.5089  46.8077   9.8741
 SLW  H16  H   HCR6  0   0.260  64.2657  48.2577  11.4015
 SLW  H17  H   HCH2  0   0.227  59.3614  53.8426  14.8885
 SLW  H18  H   HCH2  0   0.234  60.7658  54.7196  15.4492
 SLW  H19  H   HCH3  0   0.232  58.7196  55.9475  16.0921
 SLW  H20  H   HCH3  0   0.222  58.0946  54.5467  16.9510
 SLW  H21  H   HCH3  0   0.221  59.5306  55.3753  17.5466
 SLW  H22  H   HCR5  0   0.249  63.7555  51.7345  14.1073
 SLW  H23  H   HCH2  0   0.246  63.0477  49.1070  15.4545
 SLW  H24  H   HCH2  0   0.247  63.8602  50.4948  16.1772
 SLW  H25  H   HCR6  0   0.261  68.1073  51.0034  14.9022
 SLW  H12  H   HCR6  0   0.287  65.6855  51.2470  14.9574

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
 SLW  C33  C32  aromatic  1.408  0.020  1.408
 SLW  C33  C34  aromatic  1.370  0.020  1.370
 SLW  C32  C31  aromatic  1.369  0.020  1.369
 SLW  C34  C35  aromatic  1.412  0.020  1.412
 SLW  C31  C30  aromatic  1.413  0.020  1.413
 SLW  C35  C30  aromatic  1.416  0.020  1.416
 SLW  C35  C26  aromatic  1.427  0.020  1.427
 SLW  C30  N29  aromatic  1.357  0.020  1.357
 SLW  O25  C26  single    1.330  0.020  1.330
 SLW  O25  C20  single    1.425  0.020  1.425
 SLW  C19  C20  single    1.531  0.020  1.531
 SLW  C19  C17  single    1.510  0.020  1.510
 SLW  C26  C27  aromatic  1.375  0.020  1.375
 SLW  C20  C22  single    1.538  0.020  1.538
 SLW  N29  C28  aromatic  1.305  0.020  1.305
 SLW  C17  C15  single    1.501  0.020  1.501
 SLW  C17  C23  single    1.503  0.020  1.503
 SLW  C27  C28  aromatic  1.406  0.020  1.406
 SLW  C22  C23  single    1.512  0.020  1.512
 SLW  C13  C14  single    1.521  0.020  1.521
 SLW  C13  C11  single    1.528  0.020  1.528
 SLW  C15  C23  single    1.498  0.020  1.498
 SLW  C15  C11  single    1.519  0.020  1.519
 SLW  C11  N10  single    1.449  0.020  1.449
 SLW  N10  C8   single    1.345  0.020  1.345
 SLW  C4   C3   aromatic  1.386  0.020  1.386
 SLW  C4   C5   aromatic  1.393  0.020  1.393
 SLW  C3   C2   aromatic  1.385  0.020  1.385
 SLW  C8   C5   single    1.498  0.020  1.498
 SLW  C8   O9   double    1.223  0.020  1.223
 SLW  C5   C6   aromatic  1.392  0.020  1.392
 SLW  C2   CL1  single    1.730  0.020  1.730
 SLW  C2   C7   aromatic  1.387  0.020  1.387
 SLW  C6   C7   aromatic  1.384  0.020  1.384
 SLW  C3   H1   single    0.930  0.020  1.080
 SLW  C4   H2   single    0.930  0.020  1.080
 SLW  C6   H3   single    0.930  0.020  1.080
 SLW  C7   H4   single    0.930  0.020  1.080
 SLW  N10  H5   single    0.860  0.020  1.020
 SLW  C11  H6   single    0.970  0.020  1.090
 SLW  C15  H7   single    0.970  0.020  1.090
 SLW  C17  H8   single    0.970  0.020  1.090
 SLW  C19  H9   single    0.970  0.020  1.090
 SLW  C19  H10  single    0.970  0.020  1.090
 SLW  C23  H11  single    0.970  0.020  1.090
 SLW  C27  H12  single    0.930  0.020  1.080
 SLW  C31  H13  single    0.930  0.020  1.080
 SLW  C32  H14  single    0.930  0.020  1.080
 SLW  C33  H15  single    0.930  0.020  1.080
 SLW  C34  H16  single    0.930  0.020  1.080
 SLW  C13  H17  single    0.970  0.020  1.090
 SLW  C13  H18  single    0.970  0.020  1.090
 SLW  C14  H19  single    0.970  0.020  1.090
 SLW  C14  H20  single    0.970  0.020  1.090
 SLW  C14  H21  single    0.970  0.020  1.090
 SLW  C20  H22  single    0.970  0.020  1.090
 SLW  C22  H23  single    0.970  0.020  1.090
 SLW  C22  H24  single    0.970  0.020  1.090
 SLW  C28  H25  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
 SLW  CL1  C2   C7   119.46  3.000
 SLW  C7   C2   C3   121.13  3.000
 SLW  CL1  C2   C3   119.41  3.000
 SLW  H1   C3   C4   120.20  3.000
 SLW  H1   C3   C2   120.68  3.000
 SLW  C4   C3   C2   119.12  3.000
 SLW  H2   C4   C5   121.05  3.000
 SLW  H2   C4   C3   118.13  3.000
 SLW  C5   C4   C3   120.80  3.000
 SLW  C8   C5   C6   118.43  3.000
 SLW  C6   C5   C4   118.97  3.000
 SLW  C8   C5   C4   122.54  3.000
 SLW  H3   C6   C7   119.10  3.000
 SLW  H3   C6   C5   120.03  3.000
 SLW  C7   C6   C5   120.86  3.000
 SLW  H4   C7   C6   120.32  3.000
 SLW  H4   C7   C2   120.57  3.000
 SLW  C6   C7   C2   119.11  3.000
 SLW  N10  C8   O9   123.91  3.000
 SLW  O9   C8   C5   120.63  3.000
 SLW  N10  C8   C5   115.45  3.000
 SLW  H5   N10  C11  116.80  3.000
 SLW  H5   N10  C8   118.38  3.000
 SLW  C11  N10  C8   124.75  3.000
 SLW  H6   C11  C13  108.41  3.000
 SLW  H6   C11  C15  107.92  3.000
 SLW  C13  C11  C15  110.65  3.000
 SLW  H6   C11  N10  107.13  3.000
 SLW  C15  C11  N10  112.47  3.000
 SLW  C13  C11  N10  110.10  3.000
 SLW  H7   C15  C23  117.10  3.000
 SLW  H7   C15  C17  117.55  3.000
 SLW  C23  C15  C17   60.18  3.000
 SLW  H7   C15  C11  110.99  3.000
 SLW  C23  C15  C11  121.74  3.000
 SLW  C17  C15  C11  120.97  3.000
 SLW  H8   C17  C23  120.79  3.000
 SLW  H8   C17  C19  117.65  3.000
 SLW  C23  C17  C19  108.16  3.000
 SLW  H8   C17  C15  118.77  3.000
 SLW  C23  C17  C15   59.83  3.000
 SLW  C19  C17  C15  118.21  3.000
 SLW  H10  C19  H9   107.68  3.000
 SLW  H10  C19  C20  109.54  3.000
 SLW  H9   C19  C20  111.88  3.000
 SLW  H10  C19  C17  109.14  3.000
 SLW  H9   C19  C17  113.93  3.000
 SLW  C20  C19  C17  104.60  3.000
 SLW  H11  C23  C22  117.80  3.000
 SLW  H11  C23  C17  120.84  3.000
 SLW  C22  C23  C17  108.18  3.000
 SLW  H11  C23  C15  119.14  3.000
 SLW  C22  C23  C15  117.47  3.000
 SLW  C17  C23  C15   59.99  3.000
 SLW  C26  O25  C20  120.48  3.000
 SLW  H12  C27  C28  118.59  3.000
 SLW  H12  C27  C26  122.86  3.000
 SLW  C28  C27  C26  118.55  3.000
 SLW  N29  C30  C35  123.02  3.000
 SLW  N29  C30  C31  118.27  3.000
 SLW  C35  C30  C31  118.71  3.000
 SLW  H13  C31  C32  121.13  3.000
 SLW  H13  C31  C30  118.17  3.000
 SLW  C32  C31  C30  120.70  3.000
 SLW  H14  C32  C33  119.63  3.000
 SLW  H14  C32  C31  119.97  3.000
 SLW  C33  C32  C31  120.40  3.000
 SLW  H15  C33  C34  119.91  3.000
 SLW  H15  C33  C32  119.76  3.000
 SLW  C34  C33  C32  120.33  3.000
 SLW  H16  C34  C35  120.00  3.000
 SLW  H16  C34  C33  119.72  3.000
 SLW  C35  C34  C33  120.28  3.000
 SLW  C26  C35  C34  122.81  3.000
 SLW  C26  C35  C30  117.60  3.000
 SLW  C34  C35  C30  119.59  3.000
 SLW  H18  C13  H17  106.11  3.000
 SLW  H18  C13  C14  109.57  3.000
 SLW  H17  C13  C14  110.31  3.000
 SLW  H18  C13  C11  107.79  3.000
 SLW  H17  C13  C11  109.17  3.000
 SLW  C14  C13  C11  113.59  3.000
 SLW  H21  C14  H20  107.71  3.000
 SLW  H21  C14  H19  107.65  3.000
 SLW  H20  C14  H19  107.47  3.000
 SLW  H21  C14  C13  111.10  3.000
 SLW  H20  C14  C13  111.88  3.000
 SLW  H19  C14  C13  110.84  3.000
 SLW  H22  C20  C22  110.61  3.000
 SLW  H22  C20  O25  108.50  3.000
 SLW  C22  C20  O25  113.65  3.000
 SLW  H22  C20  C19  109.70  3.000
 SLW  C22  C20  C19  105.66  3.000
 SLW  O25  C20  C19  108.64  3.000
 SLW  H24  C22  H23  107.56  3.000
 SLW  H24  C22  C20  112.67  3.000
 SLW  H23  C22  C20  109.36  3.000
 SLW  H24  C22  C23  113.18  3.000
 SLW  H23  C22  C23  109.52  3.000
 SLW  C20  C22  C23  104.50  3.000
 SLW  C35  C26  C27  118.40  3.000
 SLW  C27  C26  O25  125.80  3.000
 SLW  C35  C26  O25  115.80  3.000
 SLW  H25  C28  N29  116.64  3.000
 SLW  H25  C28  C27  118.12  3.000
 SLW  N29  C28  C27  125.24  3.000
 SLW  C28  N29  C30  117.19  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
 SLW  CONST_01  C5   C4   C3   C2      0.00   0.0  0
 SLW  CONST_02  C5   C6   C7   C2      0.00   0.0  0
 SLW  CONST_03  C6   C5   C4   C3      0.00   0.0  0
 SLW  CONST_04  C6   C7   C2   C3      0.00   0.0  0
 SLW  CONST_05  C7   C2   C3   C4      0.00   0.0  0
 SLW  CONST_06  C7   C6   C5   C4      0.00   0.0  0
 SLW  CONST_07  C34  C35  C26  C27   180.00   0.0  0
 SLW  CONST_08  C30  C35  C26  C27     0.00   0.0  0
 SLW  CONST_09  C30  N29  C28  C27     0.00   0.0  0
 SLW  CONST_10  C33  C32  C31  C30     0.00   0.0  0
 SLW  CONST_11  C33  C34  C35  C30     0.00   0.0  0
 SLW  CONST_12  C34  C33  C32  C31     0.00   0.0  0
 SLW  CONST_13  C34  C35  C30  C31     0.00   0.0  0
 SLW  CONST_14  C26  C35  C30  C31   180.00   0.0  0
 SLW  CONST_15  C28  N29  C30  C31   180.00   0.0  0
 SLW  CONST_16  C35  C34  C33  C32     0.00   0.0  0
 SLW  CONST_17  C35  C30  C31  C32     0.00   0.0  0
 SLW  CONST_18  N29  C30  C31  C32   180.00   0.0  0
 SLW  CONST_19  C26  C35  C34  C33   180.00   0.0  0
 SLW  CONST_20  N29  C30  C35  C34   180.00   0.0  0
 SLW  CONST_21  C28  N29  C30  C35     0.00   0.0  0
 SLW  CONST_22  C28  C27  C26  C35     0.00   0.0  0
 SLW  CONST_23  N29  C30  C35  C26     0.00   0.0  0
 SLW  CONST_24  N29  C28  C27  C26     0.00   0.0  0
 SLW  CONST_25  C8   C5   C4   C3    180.00   0.0  0
 SLW  CONST_26  CL1  C2   C3   C4    180.00   0.0  0
 SLW  CONST_27  CL1  C2   C7   C6    180.00   0.0  0
 SLW  CONST_28  C8   C5   C6   C7    180.00   0.0  0
 SLW  CONST_29  C34  C35  C26  O25     0.00   0.0  0
 SLW  CONST_30  C30  C35  C26  O25   180.00   0.0  0
 SLW  CONST_31  C28  C27  C26  O25   180.00   0.0  0
 SLW  CONST_32  H2   C4   C3   C2    180.00   0.0  0
 SLW  CONST_33  H3   C6   C7   C2    180.00   0.0  0
 SLW  CONST_34  H4   C7   C2   C3    180.00   0.0  0
 SLW  CONST_35  H3   C6   C5   C4    180.00   0.0  0
 SLW  CONST_36  H1   C3   C4   C5    180.00   0.0  0
 SLW  CONST_37  H4   C7   C6   C5    180.00   0.0  0
 SLW  CONST_38  H2   C4   C5   C6    180.00   0.0  0
 SLW  CONST_39  H1   C3   C2   C7    180.00   0.0  0
 SLW  CONST_40  H14  C32  C31  C30   180.00   0.0  0
 SLW  CONST_41  H16  C34  C35  C30   180.00   0.0  0
 SLW  CONST_42  H25  C28  N29  C30   180.00   0.0  0
 SLW  CONST_43  H15  C33  C32  C31   180.00   0.0  0
 SLW  CONST_44  H16  C34  C33  C32   180.00   0.0  0
 SLW  CONST_45  H13  C31  C32  C33   180.00   0.0  0
 SLW  CONST_46  H14  C32  C33  C34   180.00   0.0  0
 SLW  CONST_47  H15  C33  C34  C35   180.00   0.0  0
 SLW  CONST_48  H13  C31  C30  C35   180.00   0.0  0
 SLW  CONST_49  H12  C27  C26  C35   180.00   0.0  0
 SLW  CONST_50  H16  C34  C35  C26     0.00   0.0  0
 SLW  CONST_51  H25  C28  C27  C26   180.00   0.0  0
 SLW  CONST_52  H13  C31  C30  N29     0.00   0.0  0
 SLW  CONST_53  H12  C27  C28  N29   180.00   0.0  0
 SLW  CONST_54  C11  N10  C8   C5    180.00   0.0  0
 SLW  CONST_55  H5   N10  C8   C5      0.00   0.0  0
 SLW  CONST_56  C11  N10  C8   O9      0.00   0.0  0
 SLW  CONST_57  H5   N10  C8   O9    180.00   0.0  0
 SLW  Var_01    C20  C19  C17  C15    46.28  30.0  1
 SLW  Var_02    C22  C23  C17  C15  -111.77  30.0  1
 SLW  Var_03    C19  C17  C23  C15   112.63  30.0  1
 SLW  Var_04    C20  C22  C23  C15   -47.84  30.0  1
 SLW  Var_05    C20  C22  C23  C17    17.17  30.0  1
 SLW  Var_06    C22  C23  C17  C19     0.86  30.0  1
 SLW  Var_07    C20  C19  C17  C23   -18.62  30.0  1
 SLW  Var_08    C19  C17  C15  C11   153.13  30.0  1
 SLW  Var_09    C23  C17  C15  C11  -111.29  30.0  1
 SLW  Var_10    C22  C23  C15  C11  -153.87  30.0  1
 SLW  Var_11    C20  O25  C26  C27     1.15  30.0  1
 SLW  Var_12    C20  O25  C26  C35  -178.41  30.0  1
 SLW  Var_13    H9   C19  C17  C15   -76.20  30.0  1
 SLW  Var_14    H10  C19  C17  C15   163.43  30.0  1
 SLW  Var_15    H11  C23  C17  C15   108.06  30.0  1
 SLW  Var_16    H8   C17  C23  C15  -107.56  30.0  1
 SLW  Var_17    H23  C22  C23  C15  -164.89  30.0  1
 SLW  Var_18    H24  C22  C23  C15    75.10  30.0  1
 SLW  Var_19    H23  C22  C23  C17   -99.89  30.0  1
 SLW  Var_20    H24  C22  C23  C17   140.10  30.0  1
 SLW  Var_21    H7   C15  C23  C17  -107.79  30.0  1
 SLW  Var_22    H7   C15  C17  C19    11.48  30.0  1
 SLW  Var_23    H11  C23  C17  C19  -139.30  30.0  1
 SLW  Var_24    H9   C19  C17  C23  -141.09  30.0  1
 SLW  Var_25    H10  C19  C17  C23    98.53  30.0  1
 SLW  Var_26    H8   C17  C19  C20  -159.87  30.0  1
 SLW  Var_27    H11  C23  C22  C20   158.72  30.0  1
 SLW  Var_28    H8   C17  C23  C22   140.67  30.0  1
 SLW  Var_29    H7   C15  C23  C22   -11.72  30.0  1
 SLW  Var_30    N10  C8   C5   C4     30.83  30.0  2
 SLW  Var_31    O9   C8   C5   C4   -149.22  30.0  2
 SLW  Var_32    N10  C8   C5   C6   -152.06  30.0  2
 SLW  Var_33    O9   C8   C5   C6     27.89  30.0  2
 SLW  Var_34    H8   C17  C15  C11    -0.42  30.0  1
 SLW  Var_35    H11  C23  C15  C11    -0.78  30.0  1
 SLW  Var_36    H19  C14  C13  C11   176.88  30.0  3
 SLW  Var_37    H20  C14  C13  C11   -63.18  30.0  3
 SLW  Var_38    H21  C14  C13  C11    57.23  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
 SLW  chir_01  C11  C13  C15  N10  positiv
 SLW  chir_05  C20  O25  C19  C22  negativ
 SLW  chir_06  C15  C17  C23  C11  both
 SLW  chir_07  C17  C23  C15  C19  both
 SLW  chir_08  C23  C17  C22  C15  both

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
 SLW  plan-1  C2   0.020
 SLW  plan-1  C3   0.020
 SLW  plan-1  C4   0.020
 SLW  plan-1  C5   0.020
 SLW  plan-1  C6   0.020
 SLW  plan-1  C7   0.020
 SLW  plan-1  C8   0.020
 SLW  plan-1  CL1  0.020
 SLW  plan-1  H1   0.020
 SLW  plan-1  H2   0.020
 SLW  plan-1  H3   0.020
 SLW  plan-1  H4   0.020
 SLW  plan-2  O25  0.020
 SLW  plan-2  C27  0.020
 SLW  plan-2  C30  0.020
 SLW  plan-2  C31  0.020
 SLW  plan-2  C32  0.020
 SLW  plan-2  C33  0.020
 SLW  plan-2  C34  0.020
 SLW  plan-2  C35  0.020
 SLW  plan-2  C26  0.020
 SLW  plan-2  C28  0.020
 SLW  plan-2  N29  0.020
 SLW  plan-2  H13  0.020
 SLW  plan-2  H14  0.020
 SLW  plan-2  H15  0.020
 SLW  plan-2  H16  0.020
 SLW  plan-2  H25  0.020
 SLW  plan-2  H12  0.020
 SLW  plan-3  C5   0.020
 SLW  plan-3  C8   0.020
 SLW  plan-3  O9   0.020
 SLW  plan-3  N10  0.020
 SLW  plan-3  C11  0.020
 SLW  plan-3  H5   0.020

