# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 15:37:23 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: 3-[3-(3,3-dimethylbutanoyl)-1-(4-iodobenzyl)-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)CC(=O)c1c(CC(C)(C)C(O)=O)n(Cc2ccc(I)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
 3CS  3CS  '3-[3-(3,3-dimethylbutanoyl)-1-(4-iodobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl]-2,2-dimethylpropanoic acid'  ligand  79  43  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3CS
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
 3CS  C1    C  CR66   0   0.077   -8.4621  -1.2251  -0.5402
 3CS  C2    C  CR16   0  -0.312   -9.8107  -1.3552  -0.9411
 3CS  C3    C  CR16   0  -0.257  -10.5299  -2.4644  -0.5892
 3CS  C7    C  CR16   0  -0.179   -7.6652  -0.1076  -0.8643
 3CS  C8    C  CR16   0  -0.326   -6.3680  -0.0522  -0.4408
 3CS  C9    C  CR6    0   0.173   -5.8575  -1.1314   0.3172
 3CS  C10   C  CH2    0  -0.214   -4.4479  -1.1427   0.8472
 3CS  C11   C  CR6    0   0.435   -2.4207   0.0800   0.5896
 3CS  C12   C  CR16   0  -0.527   -1.7762   1.1234  -0.0609
 3CS  C13   C  CR16   0  -0.411   -1.7505  -0.7138   1.5299
 3CS  C14   C  CR16   0  -0.284   -0.4191  -0.4673   1.8209
 3CS  C15   C  CR56   0   0.322    0.2161   0.5768   1.1685
 3CS  C16   C  CR56   0   0.132   -0.4357   1.3908   0.2253
 3CS  C19   C  CR6    0   0.120    2.8557  -1.0441   1.5060
 3CS  C20   C  CR16   0  -0.299    3.1195  -2.1127   2.3542
 3CS  C21   C  CR16   0  -0.209    3.4955  -3.3511   1.8519
 3CS  C22   C  CR16   0  -0.206    3.3415  -2.4646  -0.3873
 3CS  C24   C  CR6    0  -0.235    3.6021  -3.5163   0.4794
 3CS  N26   N  N      0  -0.458   -6.5702  -2.1806   0.6338
 3CS  C30   C  CH2    0  -0.574   -1.0148   3.7831  -1.6084
 3CS  C31   C  CH3    0  -0.640   -0.7732   4.9955  -3.8279
 3CS  C32   C  CH3    0  -0.640   -2.7478   5.3494  -2.3660
 3CS  C33   C  CT     0  -0.078   -1.2354   5.0979  -2.3731
 3CS  C34   C  CH3    0  -0.643   -0.5494   6.2716  -1.6718
 3CS  C4    C  CR16   0  -0.257   -9.9293  -3.4871   0.1765
 3CS  C5    C  CR16   0  -0.300   -8.6239  -3.3872   0.5753
 3CS  C6    C  CR66   0   0.201   -7.8575  -2.2512   0.2266
 3CS  N17   N  NR5    0  -0.570    1.5191   1.0077   1.2821
 3CS  C18   C  CH2    0  -0.418    2.4870   0.2994   2.0857
 3CS  C23   C  CR16   0  -0.277    2.9709  -1.2330   0.1334
 3CS  I25   I  I      0   0.052    4.1587  -5.3888  -0.3016
 3CS  O27   O  O2     0  -0.488   -3.7192  -0.1040   0.2459
 3CS  C28   C  CR5    0  -0.185    0.5547   2.3267  -0.2527
 3CS  C29   C  C      0   0.327    0.3984   3.3366  -1.3039
 3CS  O35   O  O      0  -0.423    1.3548   3.7855  -1.9129
 3CS  C36   C  CR5    0   0.405    1.7371   2.0529   0.4346
 3CS  C37   C  CH2    0  -0.529    3.0584   2.7458   0.3873
 3CS  C38   C  CH3    0  -0.641    2.2551   5.0689   1.0118
 3CS  C39   C  CH3    0  -0.671    2.9742   3.5337   2.8181
 3CS  C40   C  CT     0  -0.202    3.2260   3.9401   1.3630
 3CS  C41   C  C      0   0.452    4.6838   4.4860   1.2632
 3CS  O42   O  O      0  -0.594    5.4973   3.8733   0.5442
 3CS  O43   O  OC    -1  -0.611    4.9255   5.5087   1.9347
 3CS  H2    H  HCR6   0   0.263  -10.2647  -0.5659  -1.5278
 3CS  H3    H  HCR6   0   0.263  -11.5624  -2.5642  -0.8964
 3CS  H7    H  HCR6   0   0.272   -8.0894   0.7019  -1.4459
 3CS  H8    H  HCR6   0   0.270   -5.7488   0.7990  -0.6816
 3CS  H101  H  HCH2   0   0.252   -4.4801  -1.0249   1.9379
 3CS  H102  H  HCH2   0   0.249   -3.9996  -2.1211   0.6397
 3CS  H12   H  HCR6   0   0.250   -2.3400   1.7007  -0.7791
 3CS  H13   H  HCR6   0   0.281   -2.2492  -1.5268   2.0385
 3CS  H14   H  HCR6   0   0.269    0.0954  -1.0890   2.5422
 3CS  H20   H  HCR6   0   0.268    3.0278  -1.9871   3.4266
 3CS  H21   H  HCR6   0   0.281    3.6913  -4.1674   2.5337
 3CS  H22   H  HCR6   0   0.281    3.4218  -2.5881  -1.4586
 3CS  H301  H  HCH2   0   0.256   -1.5634   3.8309  -0.6623
 3CS  H302  H  HCH2   0   0.265   -1.4885   2.9717  -2.1761
 3CS  H311  H  HCH3   0   0.215   -1.2705   4.1655  -4.3363
 3CS  H312  H  HCH3   0   0.216   -1.0250   5.9089  -4.3719
 3CS  H313  H  HCH3   0   0.235    0.3007   4.8422  -3.9099
 3CS  H321  H  HCH3   0   0.222   -3.1256   5.4636  -1.3472
 3CS  H322  H  HCH3   0   0.225   -2.9927   6.2609  -2.9152
 3CS  H323  H  HCH3   0   0.221   -3.2936   4.5245  -2.8305
 3CS  H341  H  HCH3   0   0.235    0.5361   6.1991  -1.7129
 3CS  H342  H  HCH3   0   0.219   -0.8391   7.2143  -2.1414
 3CS  H343  H  HCH3   0   0.216   -0.8412   6.3278  -0.6199
 3CS  H4    H  HCR6   0   0.264  -10.5111  -4.3578   0.4497
 3CS  H5    H  HCR6   0   0.260   -8.1555  -4.1683   1.1603
 3CS  H181  H  HCH2   0   0.287    2.0896   0.1790   3.0958
 3CS  H182  H  HCH2   0   0.304    3.3787   0.9137   2.1868
 3CS  H23   H  HCR6   0   0.267    2.7685  -0.4204  -0.5541
 3CS  H371  H  HCH2   0   0.248    3.8538   2.0223   0.5753
 3CS  H372  H  HCH2   0   0.265    3.2207   3.1020  -0.6257
 3CS  H381  H  HCH3   0   0.212    1.2170   4.7375   1.0850
 3CS  H382  H  HCH3   0   0.224    2.3833   5.9034   1.7002
 3CS  H383  H  HCH3   0   0.223    2.4120   5.4396  -0.0018
 3CS  H391  H  HCH3   0   0.222    3.6654   2.7627   3.1643
 3CS  H392  H  HCH3   0   0.237    3.1025   4.3971   3.4700
 3CS  H393  H  HCH3   0   0.222    1.9560   3.1657   2.9653

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
 3CS  C1   C6    aromatic  1.416  0.020  1.416
 3CS  C1   C7    aromatic  1.410  0.020  1.410
 3CS  C1   C2    aromatic  1.413  0.020  1.413
 3CS  C2   C3    aromatic  1.368  0.020  1.368
 3CS  C2   H2    single    0.930  0.020  1.080
 3CS  C3   C4    aromatic  1.412  0.020  1.412
 3CS  C3   H3    single    0.930  0.020  1.080
 3CS  C7   C8    aromatic  1.366  0.020  1.366
 3CS  C7   H7    single    0.930  0.020  1.080
 3CS  C8   C9    aromatic  1.414  0.020  1.414
 3CS  C8   H8    single    0.930  0.020  1.080
 3CS  C9   C10   single    1.506  0.020  1.506
 3CS  C9   N26   aromatic  1.307  0.020  1.307
 3CS  C10  O27   single    1.404  0.020  1.404
 3CS  C10  H101  single    0.970  0.020  1.090
 3CS  C10  H102  single    0.970  0.020  1.090
 3CS  C11  C12   aromatic  1.388  0.020  1.388
 3CS  C11  C13   aromatic  1.401  0.020  1.401
 3CS  C11  O27   single    1.356  0.020  1.356
 3CS  C12  C16   aromatic  1.397  0.020  1.397
 3CS  C12  H12   single    0.930  0.020  1.080
 3CS  C13  C14   aromatic  1.385  0.020  1.385
 3CS  C13  H13   single    0.930  0.020  1.080
 3CS  C14  C15   aromatic  1.385  0.020  1.385
 3CS  C14  H14   single    0.930  0.020  1.080
 3CS  C15  N17   aromatic  1.377  0.020  1.377
 3CS  C15  C16   aromatic  1.406  0.020  1.406
 3CS  C16  C28   aromatic  1.444  0.020  1.444
 3CS  C19  C23   aromatic  1.390  0.020  1.390
 3CS  C19  C20   aromatic  1.390  0.020  1.390
 3CS  C19  C18   single    1.509  0.020  1.509
 3CS  C20  C21   aromatic  1.388  0.020  1.388
 3CS  C20  H20   single    0.930  0.020  1.080
 3CS  C21  C24   aromatic  1.386  0.020  1.386
 3CS  C21  H21   single    0.930  0.020  1.080
 3CS  C22  C24   aromatic  1.388  0.020  1.388
 3CS  C22  C23   aromatic  1.387  0.020  1.387
 3CS  C22  H22   single    0.930  0.020  1.080
 3CS  C24  I25   single    2.104  0.020  2.104
 3CS  N26  C6    aromatic  1.352  0.020  1.352
 3CS  C30  C33   single    1.537  0.020  1.537
 3CS  C30  C29   single    1.513  0.020  1.513
 3CS  C30  H301  single    0.970  0.020  1.090
 3CS  C30  H302  single    0.970  0.020  1.090
 3CS  C31  C33   single    1.530  0.020  1.530
 3CS  C31  H311  single    0.970  0.020  1.090
 3CS  C31  H312  single    0.970  0.020  1.090
 3CS  C31  H313  single    0.970  0.020  1.090
 3CS  C32  C33   single    1.533  0.020  1.533
 3CS  C32  H321  single    0.970  0.020  1.090
 3CS  C32  H322  single    0.970  0.020  1.090
 3CS  C32  H323  single    0.970  0.020  1.090
 3CS  C33  C34   single    1.530  0.020  1.530
 3CS  C34  H341  single    0.970  0.020  1.090
 3CS  C34  H342  single    0.970  0.020  1.090
 3CS  C34  H343  single    0.970  0.020  1.090
 3CS  C4   C5    aromatic  1.369  0.020  1.369
 3CS  C4   H4    single    0.930  0.020  1.080
 3CS  C5   C6    aromatic  1.414  0.020  1.414
 3CS  C5   H5    single    0.930  0.020  1.080
 3CS  N17  C36   aromatic  1.363  0.020  1.363
 3CS  N17  C18   single    1.444  0.020  1.444
 3CS  C18  H181  single    0.970  0.020  1.090
 3CS  C18  H182  single    0.970  0.020  1.090
 3CS  C23  H23   single    0.930  0.020  1.080
 3CS  C28  C29   single    1.466  0.020  1.466
 3CS  C28  C36   aromatic  1.395  0.020  1.395
 3CS  C29  O35   double    1.219  0.020  1.219
 3CS  C36  C37   single    1.493  0.020  1.493
 3CS  C37  C40   single    1.551  0.020  1.551
 3CS  C37  H371  single    0.970  0.020  1.090
 3CS  C37  H372  single    0.970  0.020  1.090
 3CS  C38  C40   single    1.530  0.020  1.530
 3CS  C38  H381  single    0.970  0.020  1.090
 3CS  C38  H382  single    0.970  0.020  1.090
 3CS  C38  H383  single    0.970  0.020  1.090
 3CS  C39  C40   single    1.532  0.020  1.532
 3CS  C39  H391  single    0.970  0.020  1.090
 3CS  C39  H392  single    0.970  0.020  1.090
 3CS  C39  H393  single    0.970  0.020  1.090
 3CS  C40  C41   single    1.560  0.020  1.560
 3CS  C41  O42   deloc     1.247  0.020  1.247
 3CS  C41  O43   deloc     1.247  0.020  1.247

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
 3CS  C6    C1   C7    117.21  3.000
 3CS  C7    C1   C2    123.17  3.000
 3CS  C6    C1   C2    119.62  3.000
 3CS  H2    C2   C3    120.65  3.000
 3CS  H2    C2   C1    119.12  3.000
 3CS  C3    C2   C1    120.23  3.000
 3CS  H3    C3   C4    119.55  3.000
 3CS  H3    C3   C2    120.23  3.000
 3CS  C4    C3   C2    120.22  3.000
 3CS  H7    C7   C8    120.54  3.000
 3CS  H7    C7   C1    119.62  3.000
 3CS  C8    C7   C1    119.84  3.000
 3CS  H8    C8   C9    120.94  3.000
 3CS  H8    C8   C7    120.49  3.000
 3CS  C9    C8   C7    118.57  3.000
 3CS  N26   C9   C10   114.77  3.000
 3CS  N26   C9   C8    123.05  3.000
 3CS  C10   C9   C8    122.16  3.000
 3CS  H102  C10  H101  107.21  3.000
 3CS  H102  C10  O27   111.53  3.000
 3CS  H101  C10  O27   111.19  3.000
 3CS  H102  C10  C9    108.84  3.000
 3CS  H101  C10  C9    108.75  3.000
 3CS  O27   C10  C9    109.24  3.000
 3CS  O27   C11  C13   123.45  3.000
 3CS  O27   C11  C12   115.33  3.000
 3CS  C13   C11  C12   121.21  3.000
 3CS  H12   C12  C16   122.34  3.000
 3CS  H12   C12  C11   118.09  3.000
 3CS  C16   C12  C11   119.57  3.000
 3CS  H13   C13  C14   118.59  3.000
 3CS  H13   C13  C11   121.41  3.000
 3CS  C14   C13  C11   120.00  3.000
 3CS  H14   C14  C15   121.92  3.000
 3CS  H14   C14  C13   119.65  3.000
 3CS  C15   C14  C13   118.43  3.000
 3CS  N17   C15  C16   108.23  3.000
 3CS  C16   C15  C14   122.66  3.000
 3CS  N17   C15  C14   129.12  3.000
 3CS  C28   C16  C15   106.22  3.000
 3CS  C28   C16  C12   135.61  3.000
 3CS  C15   C16  C12   118.14  3.000
 3CS  C23   C19  C18   121.37  3.000
 3CS  C18   C19  C20   119.77  3.000
 3CS  C23   C19  C20   118.84  3.000
 3CS  H20   C20  C21   118.98  3.000
 3CS  H20   C20  C19   119.93  3.000
 3CS  C21   C20  C19   121.10  3.000
 3CS  H21   C21  C24   121.35  3.000
 3CS  H21   C21  C20   119.62  3.000
 3CS  C24   C21  C20   119.03  3.000
 3CS  H22   C22  C23   119.54  3.000
 3CS  H22   C22  C24   121.22  3.000
 3CS  C23   C22  C24   119.25  3.000
 3CS  I25   C24  C22   119.50  3.000
 3CS  I25   C24  C21   119.60  3.000
 3CS  C22   C24  C21   120.90  3.000
 3CS  C6    N26  C9    119.21  3.000
 3CS  H302  C30  H301  105.25  3.000
 3CS  H302  C30  C29   106.79  3.000
 3CS  H301  C30  C29   107.88  3.000
 3CS  H302  C30  C33   108.24  3.000
 3CS  H301  C30  C33   108.71  3.000
 3CS  C29   C30  C33   119.12  3.000
 3CS  H313  C31  H312  107.93  3.000
 3CS  H313  C31  H311  107.88  3.000
 3CS  H312  C31  H311  107.36  3.000
 3CS  H313  C31  C33   112.30  3.000
 3CS  H312  C31  C33   110.36  3.000
 3CS  H311  C31  C33   110.83  3.000
 3CS  H323  C32  H322  107.72  3.000
 3CS  H323  C32  H321  107.61  3.000
 3CS  H322  C32  H321  107.71  3.000
 3CS  H323  C32  C33   111.52  3.000
 3CS  H322  C32  C33   110.84  3.000
 3CS  H321  C32  C33   111.26  3.000
 3CS  C34   C33  C32   108.32  3.000
 3CS  C34   C33  C31   110.60  3.000
 3CS  C32   C33  C31   108.26  3.000
 3CS  C34   C33  C30   111.34  3.000
 3CS  C32   C33  C30   106.24  3.000
 3CS  C31   C33  C30   111.87  3.000
 3CS  H343  C34  H342  107.37  3.000
 3CS  H343  C34  H341  107.82  3.000
 3CS  H342  C34  H341  107.80  3.000
 3CS  H343  C34  C33   111.15  3.000
 3CS  H342  C34  C33   110.25  3.000
 3CS  H341  C34  C33   112.25  3.000
 3CS  H4    C4   C5    119.87  3.000
 3CS  H4    C4   C3    119.41  3.000
 3CS  C5    C4   C3    120.72  3.000
 3CS  H5    C5   C6    118.58  3.000
 3CS  H5    C5   C4    121.16  3.000
 3CS  C6    C5   C4    120.25  3.000
 3CS  C5    C6   N26   118.93  3.000
 3CS  C5    C6   C1    118.96  3.000
 3CS  N26   C6   C1    122.11  3.000
 3CS  C36   N17  C18   127.95  3.000
 3CS  C18   N17  C15   121.79  3.000
 3CS  C36   N17  C15   109.88  3.000
 3CS  H182  C18  H181  105.94  3.000
 3CS  H182  C18  N17   108.93  3.000
 3CS  H181  C18  N17   108.96  3.000
 3CS  H182  C18  C19   109.78  3.000
 3CS  H181  C18  C19   110.25  3.000
 3CS  N17   C18  C19   112.75  3.000
 3CS  H23   C23  C22   118.52  3.000
 3CS  H23   C23  C19   120.60  3.000
 3CS  C22   C23  C19   120.88  3.000
 3CS  C11   O27  C10   119.27  3.000
 3CS  C36   C28  C29   125.38  3.000
 3CS  C36   C28  C16   106.92  3.000
 3CS  C29   C28  C16   127.64  3.000
 3CS  O35   C29  C28   121.87  3.000
 3CS  O35   C29  C30   121.56  3.000
 3CS  C28   C29  C30   116.56  3.000
 3CS  C37   C36  C28   130.07  3.000
 3CS  C37   C36  N17   121.14  3.000
 3CS  C28   C36  N17   108.74  3.000
 3CS  H372  C37  H371  105.61  3.000
 3CS  H372  C37  C40   108.54  3.000
 3CS  H371  C37  C40   108.86  3.000
 3CS  H372  C37  C36   108.31  3.000
 3CS  H371  C37  C36   109.38  3.000
 3CS  C40   C37  C36   115.66  3.000
 3CS  H383  C38  H382  108.06  3.000
 3CS  H383  C38  H381  107.58  3.000
 3CS  H382  C38  H381  107.58  3.000
 3CS  H383  C38  C40   111.89  3.000
 3CS  H382  C38  C40   110.21  3.000
 3CS  H381  C38  C40   111.34  3.000
 3CS  H393  C39  H392  107.22  3.000
 3CS  H393  C39  H391  108.02  3.000
 3CS  H392  C39  H391  107.18  3.000
 3CS  H393  C39  C40   111.75  3.000
 3CS  H392  C39  C40   109.81  3.000
 3CS  H391  C39  C40   112.61  3.000
 3CS  C41   C40  C39   107.90  3.000
 3CS  C41   C40  C38   108.67  3.000
 3CS  C39   C40  C38   108.03  3.000
 3CS  C41   C40  C37   109.28  3.000
 3CS  C39   C40  C37   112.06  3.000
 3CS  C38   C40  C37   110.80  3.000
 3CS  O43   C41  O42   125.95  3.000
 3CS  O43   C41  C40   115.70  3.000
 3CS  O42   C41  C40   118.34  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
 3CS  CONST_01  C9    N26  C6   C1      0.00   0.0  0
 3CS  CONST_02  C4    C5   C6   C1      0.00   0.0  0
 3CS  CONST_03  C9    C8   C7   C1      0.00   0.0  0
 3CS  CONST_04  C4    C3   C2   C1      0.00   0.0  0
 3CS  CONST_05  N26   C6   C1   C2    180.00   0.0  0
 3CS  CONST_06  C5    C6   C1   C2      0.00   0.0  0
 3CS  CONST_07  C8    C7   C1   C2    180.00   0.0  0
 3CS  CONST_08  C5    C4   C3   C2      0.00   0.0  0
 3CS  CONST_09  C6    C1   C2   C3      0.00   0.0  0
 3CS  CONST_10  C7    C1   C2   C3    180.00   0.0  0
 3CS  CONST_11  C6    C5   C4   C3      0.00   0.0  0
 3CS  CONST_12  N26   C6   C1   C7      0.00   0.0  0
 3CS  CONST_13  C5    C6   C1   C7    180.00   0.0  0
 3CS  CONST_14  N26   C9   C8   C7      0.00   0.0  0
 3CS  CONST_15  C6    C1   C7   C8      0.00   0.0  0
 3CS  CONST_16  C6    N26  C9   C8      0.00   0.0  0
 3CS  CONST_17  C5    C6   N26  C9    180.00   0.0  0
 3CS  CONST_18  C15   C16  C12  C11     0.00   0.0  0
 3CS  CONST_19  C28   C16  C12  C11   180.00   0.0  0
 3CS  CONST_20  C15   C14  C13  C11     0.00   0.0  0
 3CS  CONST_21  C14   C13  C11  C12     0.00   0.0  0
 3CS  CONST_22  C14   C15  C16  C12     0.00   0.0  0
 3CS  CONST_23  N17   C15  C16  C12   180.00   0.0  0
 3CS  CONST_24  C36   C28  C16  C12   180.00   0.0  0
 3CS  CONST_25  C16   C12  C11  C13     0.00   0.0  0
 3CS  CONST_26  N17   C15  C14  C13   180.00   0.0  0
 3CS  CONST_27  C16   C15  C14  C13     0.00   0.0  0
 3CS  CONST_28  C36   N17  C15  C14   180.00   0.0  0
 3CS  CONST_29  C28   C16  C15  C14   180.00   0.0  0
 3CS  CONST_30  C28   C36  N17  C15     0.00   0.0  0
 3CS  CONST_31  C36   C28  C16  C15     0.00   0.0  0
 3CS  CONST_32  C36   N17  C15  C16     0.00   0.0  0
 3CS  CONST_33  N17   C36  C28  C16     0.00   0.0  0
 3CS  CONST_34  C24   C22  C23  C19     0.00   0.0  0
 3CS  CONST_35  C24   C21  C20  C19     0.00   0.0  0
 3CS  CONST_36  C22   C23  C19  C20     0.00   0.0  0
 3CS  CONST_37  C22   C24  C21  C20     0.00   0.0  0
 3CS  CONST_38  C23   C19  C20  C21     0.00   0.0  0
 3CS  CONST_39  C23   C22  C24  C21     0.00   0.0  0
 3CS  CONST_40  C4    C5   C6   N26   180.00   0.0  0
 3CS  CONST_41  C28   C16  C15  N17     0.00   0.0  0
 3CS  CONST_42  C10   C9   C8   C7    180.00   0.0  0
 3CS  CONST_43  C6    N26  C9   C10   180.00   0.0  0
 3CS  CONST_44  C29   C28  C16  C12     0.00   0.0  0
 3CS  CONST_45  O27   C11  C13  C14   180.00   0.0  0
 3CS  CONST_46  C18   N17  C15  C14     0.00   0.0  0
 3CS  CONST_47  C37   C36  N17  C15   180.00   0.0  0
 3CS  CONST_48  C29   C28  C16  C15   180.00   0.0  0
 3CS  CONST_49  O27   C11  C12  C16   180.00   0.0  0
 3CS  CONST_50  C18   N17  C15  C16   180.00   0.0  0
 3CS  CONST_51  C37   C36  C28  C16   180.00   0.0  0
 3CS  CONST_52  I25   C24  C21  C20   180.00   0.0  0
 3CS  CONST_53  C18   C19  C20  C21   180.00   0.0  0
 3CS  CONST_54  C18   C19  C23  C22   180.00   0.0  0
 3CS  CONST_55  C29   C28  C36  N17   180.00   0.0  0
 3CS  CONST_56  C28   C36  N17  C18   180.00   0.0  0
 3CS  CONST_57  I25   C24  C22  C23   180.00   0.0  0
 3CS  CONST_58  H5    C5   C6   C1    180.00   0.0  0
 3CS  CONST_59  H8    C8   C7   C1    180.00   0.0  0
 3CS  CONST_60  H3    C3   C2   C1    180.00   0.0  0
 3CS  CONST_61  H7    C7   C1   C2      0.00   0.0  0
 3CS  CONST_62  H4    C4   C3   C2    180.00   0.0  0
 3CS  CONST_63  H2    C2   C1   C7      0.00   0.0  0
 3CS  CONST_64  H14   C14  C13  C11   180.00   0.0  0
 3CS  CONST_65  H13   C13  C11  C12   180.00   0.0  0
 3CS  CONST_66  H12   C12  C11  C13   180.00   0.0  0
 3CS  CONST_67  H22   C22  C23  C19   180.00   0.0  0
 3CS  CONST_68  H21   C21  C20  C19   180.00   0.0  0
 3CS  CONST_69  H23   C23  C19  C20   180.00   0.0  0
 3CS  CONST_70  H20   C20  C21  C24   180.00   0.0  0
 3CS  Var_01    C19   C18  N17  C15    68.85  30.0  2
 3CS  Var_02    N17   C18  C19  C20  -144.57  30.0  2
 3CS  Var_03    O27   C10  C9   C8    -11.90  30.0  2
 3CS  Var_04    C12   C11  O27  C10   179.57  30.0  2
 3CS  Var_05    C30   C29  C28  C16    22.21  30.0  2
 3CS  Var_06    C40   C37  C36  N17   -89.45  30.0  2
 3CS  Var_07    C28   C29  C30  C33   162.14  30.0  3
 3CS  Var_08    C38   C40  C37  C36   -64.27  30.0  3
 3CS  Var_09    C29   C30  C33  C31    68.89  30.0  3
 3CS  Var_10    O42   C41  C40  C37    -5.17  30.0  3
 3CS  Var_11    H311  C31  C33  C30    55.98  30.0  3
 3CS  Var_12    H321  C32  C33  C30    61.55  30.0  3
 3CS  Var_13    H341  C34  C33  C30    68.27  30.0  3
 3CS  Var_14    H381  C38  C40  C37    60.90  30.0  3
 3CS  Var_15    H391  C39  C40  C37    60.58  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
 3CS  plan-1  C19  0.020
 3CS  plan-1  C20  0.020
 3CS  plan-1  C21  0.020
 3CS  plan-1  C22  0.020
 3CS  plan-1  C24  0.020
 3CS  plan-1  C18  0.020
 3CS  plan-1  C23  0.020
 3CS  plan-1  I25  0.020
 3CS  plan-1  H20  0.020
 3CS  plan-1  H21  0.020
 3CS  plan-1  H22  0.020
 3CS  plan-1  H23  0.020
 3CS  plan-2  C11  0.020
 3CS  plan-2  C12  0.020
 3CS  plan-2  C13  0.020
 3CS  plan-2  C14  0.020
 3CS  plan-2  C15  0.020
 3CS  plan-2  C16  0.020
 3CS  plan-2  N17  0.020
 3CS  plan-2  C18  0.020
 3CS  plan-2  O27  0.020
 3CS  plan-2  C28  0.020
 3CS  plan-2  C29  0.020
 3CS  plan-2  C36  0.020
 3CS  plan-2  C37  0.020
 3CS  plan-2  H12  0.020
 3CS  plan-2  H13  0.020
 3CS  plan-2  H14  0.020
 3CS  plan-3  C1   0.020
 3CS  plan-3  C2   0.020
 3CS  plan-3  C3   0.020
 3CS  plan-3  C7   0.020
 3CS  plan-3  C8   0.020
 3CS  plan-3  C9   0.020
 3CS  plan-3  C10  0.020
 3CS  plan-3  N26  0.020
 3CS  plan-3  C4   0.020
 3CS  plan-3  C5   0.020
 3CS  plan-3  C6   0.020
 3CS  plan-3  H2   0.020
 3CS  plan-3  H3   0.020
 3CS  plan-3  H7   0.020
 3CS  plan-3  H8   0.020
 3CS  plan-3  H4   0.020
 3CS  plan-3  H5   0.020
 3CS  plan-4  C30  0.020
 3CS  plan-4  C28  0.020
 3CS  plan-4  C29  0.020
 3CS  plan-4  O35  0.020
 3CS  plan-5  C40  0.020
 3CS  plan-5  C41  0.020
 3CS  plan-5  O42  0.020
 3CS  plan-5  O43  0.020

