# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 03:09:58 2020
#   Inital geometry file: a 182 line input string
#   Ligand name: 3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)Sc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c3ccc(OCc4ccc5ccccc5n4)cc13
#
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
 2CS  2CS  '3-[3-(tert-butylsulfanyl)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoic acid'  ligand  75  41  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_2CS
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
 2CS  C1    C   CH3    0  -0.666  -5.2432  -1.0852  -0.8231
 2CS  C2    C   CT     0  -0.195  -5.1873   0.4370  -0.6997
 2CS  C3    C   C      0   0.450  -6.6396   0.9560  -0.4629
 2CS  O4    O   O      0  -0.594  -6.8778   1.6003   0.5775
 2CS  O5    O   OC    -1  -0.614  -7.4671   0.6758  -1.3535
 2CS  C7    C   CH2    0  -0.524  -4.2852   0.8876   0.4716
 2CS  C8    C   CR5    0   0.431  -2.8251   0.5902   0.3923
 2CS  C11   C   CR6    0   0.081  -2.8131  -2.9897   0.9021
 2CS  C12   C   CR16   0  -0.295  -3.2352  -4.1067   1.6181
 2CS  C13   C   CR16   0  -0.201  -3.2171  -5.3716   1.0536
 2CS  C14   C   CR16   0  -0.288  -2.3582  -3.1665  -0.3981
 2CS  C15   C   CR16   0  -0.201  -2.3291  -4.4275  -0.9791
 2CS  C16   C   CR6    0  -0.053  -2.7613  -5.5204  -0.2477
 2CS  C19   C   CR16   0  -0.284   0.1203  -1.3829   1.0634
 2CS  C20   C   CR16   0  -0.401   1.4342  -1.0504   0.7732
 2CS  C21   C   CR56   0   0.194  -0.5796   0.7363   0.0859
 2CS  C22   C   CR16   0  -0.478   0.7424   1.0579  -0.2115
 2CS  C27   C   CR16   0  -0.318   5.3716   1.9867   0.0174
 2CS  C30   C   CR66   0   0.201   7.6290   0.4545  -0.2084
 2CS  C31   C   CR16   0  -0.299   8.7916  -0.3406  -0.3234
 2CS  C32   C   CR16   0  -0.257  10.0118   0.2466  -0.5249
 2CS  C33   C   CR16   0  -0.255  10.1283   1.6495  -0.6227
 2CS  C34   C   CR16   0  -0.313   9.0177   2.4421  -0.5160
 2CS  C28   C   CR16   0  -0.181   6.5626   2.6206  -0.1849
 2CS  C29   C   CR66   0   0.081   7.7471   1.8621  -0.3067
 2CS  N35   N   N      0  -0.459   6.4364  -0.1570  -0.0142
 2CS  C26   C   CR6    0   0.194   5.3589   0.5731   0.0971
 2CS  C25   C   CH2    0  -0.239   4.0850  -0.1753   0.3788
 2CS  C23   C   CR6    0   0.400   1.7413   0.1611   0.1316
 2CS  C18   C   CR56   0   0.301  -0.8786  -0.4886   0.7048
 2CS  C36   C   CR5    0  -0.357  -1.8256   1.4197  -0.0816
 2CS  S37   S   S2     0  -0.040  -2.0253   2.9997  -0.7953
 2CS  C38   C   CT     0  -0.201  -1.7583   4.2023   0.5914
 2CS  C41   C   CH3    0  -0.642  -1.9165   5.5670  -0.0742
 2CS  C39   C   CH3    0  -0.625  -2.8164   4.0145   1.6680
 2CS  C40   C   CH3    0  -0.620  -0.3631   4.0572   1.1814
 2CS  C6    C   CH3    0  -0.639  -4.6775   1.0060  -2.0252
 2CS  N9    N   NR5    0  -0.596  -2.2457  -0.5658   0.8636
 2CS  CL17  CL  CL     0  -0.133  -2.7282  -7.0991  -0.9652
 2CS  H11   H   HCH3   0   0.216  -5.5787  -1.5650   0.0995
 2CS  H12A  H   HCH3   0   0.233  -5.9334  -1.3721  -1.6157
 2CS  H13A  H   HCH3   0   0.224  -4.2684  -1.5033  -1.0762
 2CS  H71   H   HCH2   0   0.263  -4.3687   1.9704   0.5530
 2CS  H72   H   HCH2   0   0.244  -4.6917   0.4955   1.4074
 2CS  H101  H   HCH2   0   0.291  -3.9218  -1.3759   1.7551
 2CS  H102  H   HCH2   0   0.284  -2.4251  -1.7232   2.5735
 2CS  H12   H   HCR6   0   0.265  -3.5853  -3.9930   2.6374
 2CS  H13   H   HCR6   0   0.279  -3.5495  -6.2289   1.6230
 2CS  H14   H   HCR6   0   0.272  -2.0145  -2.3213  -0.9803
 2CS  H15   H   HCR6   0   0.279  -1.9701  -4.5501  -1.9920
 2CS  H19   H   HCR6   0   0.265  -0.1007  -2.3219   1.5537
 2CS  H20   H   HCR6   0   0.276   2.2146  -1.7492   1.0427
 2CS  H22   H   HCR6   0   0.244   0.9918   1.9972  -0.6897
 2CS  H32   H   HCR6   0   0.264  10.8979  -0.3686  -0.6113
 2CS  H33   H   HCR6   0   0.263  11.1012   2.0948  -0.7832
 2CS  H34   H   HCR6   0   0.263   9.0999   3.5198  -0.5881
 2CS  H28   H   HCR6   0   0.272   6.6097   3.7009  -0.2489
 2CS  H251  H   HCH2   0   0.246   4.1727  -1.1912  -0.0199
 2CS  H252  H   HCH2   0   0.249   3.9568  -0.2604   1.4664
 2CS  H411  H   HCH3   0   0.236  -2.9076   5.6862  -0.5158
 2CS  H412  H   HCH3   0   0.240  -1.7894   6.3549   0.6710
 2CS  H413  H   HCH3   0   0.237  -1.1718   5.7243  -0.8562
 2CS  H391  H   HCH3   0   0.237  -2.7689   3.0162   2.1060
 2CS  H392  H   HCH3   0   0.234  -2.6601   4.7388   2.4711
 2CS  H393  H   HCH3   0   0.230  -3.8197   4.1659   1.2685
 2CS  H401  H   HCH3   0   0.229   0.4069   4.1847   0.4196
 2CS  H402  H   HCH3   0   0.229  -0.2066   4.8158   1.9529
 2CS  H403  H   HCH3   0   0.239  -0.2225   3.0804   1.6452
 2CS  H61   H   HCH3   0   0.221  -5.3331   0.7029  -2.8414
 2CS  H62   H   HCH3   0   0.218  -4.6319   2.0957  -2.0088
 2CS  H63   H   HCH3   0   0.213  -3.6726   0.6425  -2.2496
 2CS  C10   C   CH2    0  -0.362  -2.8803  -1.6419   1.5818
 2CS  O24   O   O2     0  -0.488   3.0087   0.5256  -0.1959
 2CS  H27   H   HCR6   0   0.269   4.4564   2.5520   0.1188
 2CS  H31   H   HCR6   0   0.261   8.6933  -1.4161  -0.2498

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
 2CS  C1   C2    single    1.528  0.020  1.528
 2CS  C1   H11   single    0.970  0.020  1.090
 2CS  C1   H12A  single    0.970  0.020  1.090
 2CS  C1   H13A  single    0.970  0.020  1.090
 2CS  C2   C7    single    1.546  0.020  1.546
 2CS  C2   C6    single    1.530  0.020  1.530
 2CS  C2   C3    single    1.560  0.020  1.560
 2CS  C3   O4    deloc     1.247  0.020  1.247
 2CS  C3   O5    deloc     1.248  0.020  1.248
 2CS  C7   C8    single    1.492  0.020  1.492
 2CS  C7   H71   single    0.970  0.020  1.090
 2CS  C7   H72   single    0.970  0.020  1.090
 2CS  C8   C36   aromatic  1.383  0.020  1.383
 2CS  C8   N9    aromatic  1.376  0.020  1.376
 2CS  C10  C11   single    1.511  0.020  1.511
 2CS  C10  N9    single    1.441  0.020  1.441
 2CS  C10  H101  single    0.970  0.020  1.090
 2CS  C10  H102  single    0.970  0.020  1.090
 2CS  C11  C12   aromatic  1.392  0.020  1.392
 2CS  C11  C14   aromatic  1.389  0.020  1.389
 2CS  C12  C13   aromatic  1.385  0.020  1.385
 2CS  C12  H12   single    0.930  0.020  1.080
 2CS  C13  C16   aromatic  1.387  0.020  1.387
 2CS  C13  H13   single    0.930  0.020  1.080
 2CS  C14  C15   aromatic  1.389  0.020  1.389
 2CS  C14  H14   single    0.930  0.020  1.080
 2CS  C15  C16   aromatic  1.384  0.020  1.384
 2CS  C15  H15   single    0.930  0.020  1.080
 2CS  C16  CL17  single    1.734  0.020  1.734
 2CS  C19  C20   aromatic  1.386  0.020  1.386
 2CS  C19  C18   aromatic  1.388  0.020  1.388
 2CS  C19  H19   single    0.930  0.020  1.080
 2CS  C20  C23   aromatic  1.405  0.020  1.405
 2CS  C20  H20   single    0.930  0.020  1.080
 2CS  C21  C22   aromatic  1.393  0.020  1.393
 2CS  C21  C36   aromatic  1.431  0.020  1.431
 2CS  C21  C18   aromatic  1.405  0.020  1.405
 2CS  C22  C23   aromatic  1.386  0.020  1.386
 2CS  C22  H22   single    0.930  0.020  1.080
 2CS  C27  C28   aromatic  1.364  0.020  1.364
 2CS  C27  C26   aromatic  1.416  0.020  1.416
 2CS  C27  H27   single    0.930  0.020  1.080
 2CS  C30  C31   aromatic  1.413  0.020  1.413
 2CS  C30  C29   aromatic  1.416  0.020  1.416
 2CS  C30  N35   aromatic  1.354  0.020  1.354
 2CS  C31  C32   aromatic  1.369  0.020  1.369
 2CS  C31  H31   single    0.930  0.020  1.080
 2CS  C32  C33   aromatic  1.411  0.020  1.411
 2CS  C32  H32   single    0.930  0.020  1.080
 2CS  C33  C34   aromatic  1.369  0.020  1.369
 2CS  C33  H33   single    0.930  0.020  1.080
 2CS  C34  C29   aromatic  1.412  0.020  1.412
 2CS  C34  H34   single    0.930  0.020  1.080
 2CS  C28  C29   aromatic  1.412  0.020  1.412
 2CS  C28  H28   single    0.930  0.020  1.080
 2CS  N35  C26   aromatic  1.306  0.020  1.306
 2CS  C26  C25   single    1.504  0.020  1.504
 2CS  C25  O24   single    1.407  0.020  1.407
 2CS  C25  H251  single    0.970  0.020  1.090
 2CS  C25  H252  single    0.970  0.020  1.090
 2CS  O24  C23   single    1.359  0.020  1.359
 2CS  C18  N9    aromatic  1.379  0.020  1.379
 2CS  C36  S37   single    1.745  0.020  1.745
 2CS  S37  C38   single    1.855  0.020  1.855
 2CS  C38  C40   single    1.522  0.020  1.522
 2CS  C38  C39   single    1.521  0.020  1.521
 2CS  C38  C41   single    1.527  0.020  1.527
 2CS  C41  H411  single    0.970  0.020  1.090
 2CS  C41  H412  single    0.970  0.020  1.090
 2CS  C41  H413  single    0.970  0.020  1.090
 2CS  C39  H391  single    0.970  0.020  1.090
 2CS  C39  H392  single    0.970  0.020  1.090
 2CS  C39  H393  single    0.970  0.020  1.090
 2CS  C40  H401  single    0.970  0.020  1.090
 2CS  C40  H402  single    0.970  0.020  1.090
 2CS  C40  H403  single    0.970  0.020  1.090
 2CS  C6   H61   single    0.970  0.020  1.090
 2CS  C6   H62   single    0.970  0.020  1.090
 2CS  C6   H63   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
 2CS  H13A  C1   H12A  107.25  3.000
 2CS  H13A  C1   H11   107.58  3.000
 2CS  H12A  C1   H11   107.71  3.000
 2CS  H13A  C1   C2    111.59  3.000
 2CS  H12A  C1   C2    110.13  3.000
 2CS  H11   C1   C2    112.35  3.000
 2CS  C6    C2   C7    110.71  3.000
 2CS  C6    C2   C3    108.54  3.000
 2CS  C7    C2   C3    109.35  3.000
 2CS  C3    C2   C1    108.03  3.000
 2CS  C6    C2   C1    108.22  3.000
 2CS  C7    C2   C1    111.90  3.000
 2CS  O5    C3   O4    125.80  3.000
 2CS  O5    C3   C2    115.75  3.000
 2CS  O4    C3   C2    118.45  3.000
 2CS  H72   C7   H71   105.31  3.000
 2CS  H72   C7   C8    109.74  3.000
 2CS  H71   C7   C8    106.09  3.000
 2CS  H72   C7   C2    109.10  3.000
 2CS  H71   C7   C2    107.57  3.000
 2CS  C8    C7   C2    118.21  3.000
 2CS  N9    C8   C36   108.48  3.000
 2CS  N9    C8   C7    124.14  3.000
 2CS  C36   C8   C7    127.30  3.000
 2CS  C14   C11  C12   118.60  3.000
 2CS  C14   C11  C10   123.31  3.000
 2CS  C12   C11  C10   118.09  3.000
 2CS  H12   C12  C13   118.90  3.000
 2CS  H12   C12  C11   119.83  3.000
 2CS  C13   C12  C11   121.27  3.000
 2CS  H13   C13  C16   120.66  3.000
 2CS  H13   C13  C12   120.35  3.000
 2CS  C16   C13  C12   118.99  3.000
 2CS  H14   C14  C15   118.51  3.000
 2CS  H14   C14  C11   120.55  3.000
 2CS  C15   C14  C11   120.94  3.000
 2CS  H15   C15  C16   120.59  3.000
 2CS  H15   C15  C14   120.11  3.000
 2CS  C16   C15  C14   119.30  3.000
 2CS  CL17  C16  C15   119.61  3.000
 2CS  CL17  C16  C13   119.48  3.000
 2CS  C15   C16  C13   120.91  3.000
 2CS  H19   C19  C18   121.95  3.000
 2CS  H19   C19  C20   119.78  3.000
 2CS  C18   C19  C20   118.26  3.000
 2CS  H20   C20  C23   120.87  3.000
 2CS  H20   C20  C19   118.47  3.000
 2CS  C23   C20  C19   120.65  3.000
 2CS  C36   C21  C18   106.42  3.000
 2CS  C18   C21  C22   119.84  3.000
 2CS  C36   C21  C22   133.73  3.000
 2CS  H22   C22  C23   120.30  3.000
 2CS  H22   C22  C21   120.87  3.000
 2CS  C23   C22  C21   118.82  3.000
 2CS  H27   C27  C26   120.63  3.000
 2CS  H27   C27  C28   120.68  3.000
 2CS  C26   C27  C28   118.69  3.000
 2CS  N35   C30  C29   122.16  3.000
 2CS  N35   C30  C31   118.83  3.000
 2CS  C29   C30  C31   119.01  3.000
 2CS  H31   C31  C32   121.14  3.000
 2CS  H31   C31  C30   118.60  3.000
 2CS  C32   C31  C30   120.26  3.000
 2CS  H32   C32  C33   119.47  3.000
 2CS  H32   C32  C31   119.85  3.000
 2CS  C33   C32  C31   120.68  3.000
 2CS  H33   C33  C34   120.19  3.000
 2CS  H33   C33  C32   119.59  3.000
 2CS  C34   C33  C32   120.22  3.000
 2CS  H34   C34  C29   119.13  3.000
 2CS  H34   C34  C33   120.63  3.000
 2CS  C29   C34  C33   120.25  3.000
 2CS  H28   C28  C29   119.62  3.000
 2CS  H28   C28  C27   120.67  3.000
 2CS  C29   C28  C27   119.70  3.000
 2CS  C28   C29  C34   123.15  3.000
 2CS  C28   C29  C30   117.27  3.000
 2CS  C34   C29  C30   119.58  3.000
 2CS  C26   N35  C30   119.10  3.000
 2CS  C25   C26  N35   115.88  3.000
 2CS  C25   C26  C27   120.99  3.000
 2CS  N35   C26  C27   123.08  3.000
 2CS  H252  C25  H251  107.33  3.000
 2CS  H252  C25  O24   110.72  3.000
 2CS  H251  C25  O24   112.01  3.000
 2CS  H252  C25  C26   108.83  3.000
 2CS  H251  C25  C26   109.00  3.000
 2CS  O24   C25  C26   108.88  3.000
 2CS  O24   C23  C22   116.05  3.000
 2CS  O24   C23  C20   123.05  3.000
 2CS  C22   C23  C20   120.90  3.000
 2CS  N9    C18  C21   108.10  3.000
 2CS  N9    C18  C19   130.38  3.000
 2CS  C21   C18  C19   121.51  3.000
 2CS  S37   C36  C21   125.44  3.000
 2CS  S37   C36  C8    126.91  3.000
 2CS  C21   C36  C8    107.63  3.000
 2CS  C38   S37  C36   105.35  3.000
 2CS  C40   C38  C39   110.58  3.000
 2CS  C39   C38  C41   110.29  3.000
 2CS  C40   C38  C41   110.45  3.000
 2CS  C41   C38  S37   103.81  3.000
 2CS  C39   C38  S37   110.42  3.000
 2CS  C40   C38  S37   111.10  3.000
 2CS  H413  C41  H412  107.79  3.000
 2CS  H413  C41  H411  108.30  3.000
 2CS  H412  C41  H411  107.64  3.000
 2CS  H413  C41  C38   111.75  3.000
 2CS  H412  C41  C38   109.60  3.000
 2CS  H411  C41  C38   111.60  3.000
 2CS  H393  C39  H392  107.98  3.000
 2CS  H393  C39  H391  108.30  3.000
 2CS  H392  C39  H391  107.77  3.000
 2CS  H393  C39  C38   111.32  3.000
 2CS  H392  C39  C38   109.81  3.000
 2CS  H391  C39  C38   111.52  3.000
 2CS  H403  C40  H402  107.64  3.000
 2CS  H403  C40  H401  108.11  3.000
 2CS  H402  C40  H401  108.11  3.000
 2CS  H403  C40  C38   111.62  3.000
 2CS  H402  C40  C38   109.80  3.000
 2CS  H401  C40  C38   111.42  3.000
 2CS  H63   C6   H62   107.29  3.000
 2CS  H63   C6   H61   107.89  3.000
 2CS  H62   C6   H61   108.31  3.000
 2CS  H63   C6   C2    111.16  3.000
 2CS  H62   C6   C2    111.86  3.000
 2CS  H61   C6   C2    110.18  3.000
 2CS  C18   N9   C10   122.41  3.000
 2CS  C18   N9   C8    109.33  3.000
 2CS  C10   N9   C8    127.77  3.000
 2CS  H102  C10  H101  105.77  3.000
 2CS  H102  C10  N9    108.91  3.000
 2CS  H101  C10  N9    108.55  3.000
 2CS  H102  C10  C11   108.84  3.000
 2CS  H101  C10  C11   109.39  3.000
 2CS  N9    C10  C11   114.98  3.000
 2CS  C23   O24  C25   118.78  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
 2CS  CONST_01  C22   C21  C36  C8   180.00   0.0  0
 2CS  CONST_02  C18   C21  C36  C8     0.00   0.0  0
 2CS  CONST_03  C19   C18  N9   C8   180.00   0.0  0
 2CS  CONST_04  C21   C18  N9   C8     0.00   0.0  0
 2CS  CONST_05  C16   C13  C12  C11    0.00   0.0  0
 2CS  CONST_06  C16   C15  C14  C11    0.00   0.0  0
 2CS  CONST_07  C15   C14  C11  C12    0.00   0.0  0
 2CS  CONST_08  C15   C16  C13  C12    0.00   0.0  0
 2CS  CONST_09  C14   C11  C12  C13    0.00   0.0  0
 2CS  CONST_10  C14   C15  C16  C13    0.00   0.0  0
 2CS  CONST_11  C22   C23  C20  C19    0.00   0.0  0
 2CS  CONST_12  C22   C21  C18  C19    0.00   0.0  0
 2CS  CONST_13  C36   C21  C18  C19  180.00   0.0  0
 2CS  CONST_14  C21   C18  C19  C20    0.00   0.0  0
 2CS  CONST_15  N9    C18  C19  C20  180.00   0.0  0
 2CS  CONST_16  C21   C22  C23  C20    0.00   0.0  0
 2CS  CONST_17  N9    C8   C36  C21    0.00   0.0  0
 2CS  CONST_18  N9    C18  C21  C22  180.00   0.0  0
 2CS  CONST_19  C30   C29  C28  C27    0.00   0.0  0
 2CS  CONST_20  C34   C29  C28  C27  180.00   0.0  0
 2CS  CONST_21  C30   N35  C26  C27    0.00   0.0  0
 2CS  CONST_22  C33   C32  C31  C30    0.00   0.0  0
 2CS  CONST_23  C33   C34  C29  C30    0.00   0.0  0
 2CS  CONST_24  C34   C29  C30  C31    0.00   0.0  0
 2CS  CONST_25  C28   C29  C30  C31  180.00   0.0  0
 2CS  CONST_26  C26   N35  C30  C31  180.00   0.0  0
 2CS  CONST_27  C34   C33  C32  C31    0.00   0.0  0
 2CS  CONST_28  C29   C30  C31  C32    0.00   0.0  0
 2CS  CONST_29  N35   C30  C31  C32  180.00   0.0  0
 2CS  CONST_30  C29   C34  C33  C32    0.00   0.0  0
 2CS  CONST_31  C28   C29  C34  C33  180.00   0.0  0
 2CS  CONST_32  N35   C30  C29  C34  180.00   0.0  0
 2CS  CONST_33  N35   C26  C27  C28    0.00   0.0  0
 2CS  CONST_34  N35   C30  C29  C28    0.00   0.0  0
 2CS  CONST_35  C26   N35  C30  C29    0.00   0.0  0
 2CS  CONST_36  C26   C27  C28  C29    0.00   0.0  0
 2CS  CONST_37  C18   C19  C20  C23    0.00   0.0  0
 2CS  CONST_38  C36   C21  C22  C23  180.00   0.0  0
 2CS  CONST_39  C18   C21  C22  C23    0.00   0.0  0
 2CS  CONST_40  C36   C8   N9   C18    0.00   0.0  0
 2CS  CONST_41  N9    C18  C21  C36    0.00   0.0  0
 2CS  CONST_42  C21   C36  C8   C7   180.00   0.0  0
 2CS  CONST_43  C18   N9   C8   C7   180.00   0.0  0
 2CS  CONST_44  C13   C12  C11  C10  180.00   0.0  0
 2CS  CONST_45  C15   C14  C11  C10  180.00   0.0  0
 2CS  CONST_46  C36   C8   N9   C10  180.00   0.0  0
 2CS  CONST_47  C19   C18  N9   C10    0.00   0.0  0
 2CS  CONST_48  C21   C18  N9   C10  180.00   0.0  0
 2CS  CONST_49  CL17  C16  C13  C12  180.00   0.0  0
 2CS  CONST_50  CL17  C16  C15  C14  180.00   0.0  0
 2CS  CONST_51  O24   C23  C20  C19  180.00   0.0  0
 2CS  CONST_52  O24   C23  C22  C21  180.00   0.0  0
 2CS  CONST_53  S37   C36  C21  C22    0.00   0.0  0
 2CS  CONST_54  C25   C26  N35  C30  180.00   0.0  0
 2CS  CONST_55  C25   C26  C27  C28  180.00   0.0  0
 2CS  CONST_56  S37   C36  C21  C18  180.00   0.0  0
 2CS  CONST_57  N9    C8   C36  S37  180.00   0.0  0
 2CS  CONST_58  H13   C13  C12  C11  180.00   0.0  0
 2CS  CONST_59  H15   C15  C14  C11  180.00   0.0  0
 2CS  CONST_60  H14   C14  C11  C12  180.00   0.0  0
 2CS  CONST_61  H12   C12  C11  C14  180.00   0.0  0
 2CS  CONST_62  H22   C22  C23  C20  180.00   0.0  0
 2CS  CONST_63  H19   C19  C18  C21  180.00   0.0  0
 2CS  CONST_64  H20   C20  C23  C22  180.00   0.0  0
 2CS  CONST_65  H32   C32  C31  C30  180.00   0.0  0
 2CS  CONST_66  H34   C34  C29  C30  180.00   0.0  0
 2CS  CONST_67  H28   C28  C29  C30  180.00   0.0  0
 2CS  CONST_68  H33   C33  C32  C31  180.00   0.0  0
 2CS  CONST_69  H31   C31  C32  C33  180.00   0.0  0
 2CS  CONST_70  H27   C27  C28  C29  180.00   0.0  0
 2CS  Var_01    C11   C10  N9   C8   119.73  30.0  3
 2CS  Var_02    N9    C10  C11  C12  171.12  30.0  3
 2CS  Var_03    C36   C8   C7   C2    94.14  30.0  2
 2CS  Var_04    O24   C25  C26  C27   33.03  30.0  2
 2CS  Var_05    C8    C7   C2   C1    65.17  30.0  3
 2CS  Var_06    C40   C38  S37  C36   60.34  30.0  3
 2CS  Var_07    O4    C3   C2   C1   120.77  30.0  3
 2CS  Var_08    H61   C6   C2   C1    58.39  30.0  3
 2CS  Var_09    H11   C1   C2   C3   -64.00  30.0  3
 2CS  Var_10    H401  C40  C38  S37   56.74  30.0  3
 2CS  Var_11    H391  C39  C38  S37   61.59  30.0  3
 2CS  Var_12    H411  C41  C38  S37   60.09  30.0  3

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
 2CS  plan-1  C11   0.020
 2CS  plan-1  C12   0.020
 2CS  plan-1  C13   0.020
 2CS  plan-1  C14   0.020
 2CS  plan-1  C15   0.020
 2CS  plan-1  C16   0.020
 2CS  plan-1  CL17  0.020
 2CS  plan-1  H12   0.020
 2CS  plan-1  H13   0.020
 2CS  plan-1  H14   0.020
 2CS  plan-1  H15   0.020
 2CS  plan-1  C10   0.020
 2CS  plan-2  C7    0.020
 2CS  plan-2  C8    0.020
 2CS  plan-2  C19   0.020
 2CS  plan-2  C20   0.020
 2CS  plan-2  C21   0.020
 2CS  plan-2  C22   0.020
 2CS  plan-2  C23   0.020
 2CS  plan-2  C18   0.020
 2CS  plan-2  C36   0.020
 2CS  plan-2  S37   0.020
 2CS  plan-2  N9    0.020
 2CS  plan-2  H19   0.020
 2CS  plan-2  H20   0.020
 2CS  plan-2  H22   0.020
 2CS  plan-2  C10   0.020
 2CS  plan-2  O24   0.020
 2CS  plan-3  C27   0.020
 2CS  plan-3  C30   0.020
 2CS  plan-3  C31   0.020
 2CS  plan-3  C32   0.020
 2CS  plan-3  C33   0.020
 2CS  plan-3  C34   0.020
 2CS  plan-3  C28   0.020
 2CS  plan-3  C29   0.020
 2CS  plan-3  N35   0.020
 2CS  plan-3  C26   0.020
 2CS  plan-3  C25   0.020
 2CS  plan-3  H32   0.020
 2CS  plan-3  H33   0.020
 2CS  plan-3  H34   0.020
 2CS  plan-3  H28   0.020
 2CS  plan-3  H27   0.020
 2CS  plan-3  H31   0.020
 2CS  plan-4  C2    0.020
 2CS  plan-4  C3    0.020
 2CS  plan-4  O4    0.020
 2CS  plan-4  O5    0.020

