# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed May 20 20:21:55 2020
#   Inital geometry file: a 202 line input string
#   Ligand name: 1-O-[3-(5-carboxypyridin-2-yl)-5-fluorophenyl]-6-O-[4-({[(5-carboxypyridin-2-yl)sulfanyl]acetyl}amino)-2-chloro-5-methoxyphenyl]-D-mannitol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(c2)c3ccc(cn3)C(O)=O)c(Cl)cc1NC(=O)CSc4ccc(cn4)C(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
 1E4  1E4  1-O-[3-(5-carboxypyridin-2-yl)-5-fluorophenyl]-6-O-[4-({[(5-carboxypyridin-2-yl)sulfanyl]acetyl}amino)-2-chloro-5-methoxyphenyl]-D-mannitol  ligand  80  51  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1E4
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
 1E4  C1   C   CR6    0   0.200    5.4661   0.4600   0.5705
 1E4  C2   C   CR6    0   0.413    4.4463  -0.4973   0.5342
 1E4  C3   C   CR16   0  -0.558    3.1141  -0.0929   0.5022
 1E4  C4   C   CR6    0   0.504    2.7854   1.2608   0.4831
 1E4  C5   C   CR6    0  -0.209    3.8137   2.2049   0.5081
 1E4  C6   C   CR16   0  -0.218    5.1343   1.8046   0.5604
 1E4  O9   O   O2     0  -0.454    1.5356   1.7308   0.4443
 1E4  C10  C   CH2    0  -0.194    0.4536   0.8167   0.3989
 1E4  C11  C   CH1    0  -0.029   -0.8307   1.6314   0.3488
 1E4  C14  C   CH1    0  -0.019   -2.0537   0.6960   0.3676
 1E4  C15  C   CH1    0  -0.031   -4.5837   0.5436   0.1295
 1E4  C16  C   CH2    0  -0.190   -5.8617   1.3564  -0.0095
 1E4  O17  O   O2     0  -0.471   -6.9465   0.4469  -0.0452
 1E4  C20  C   CR6    0   0.439   -8.1929   0.9261  -0.1818
 1E4  C21  C   CR16   0  -0.413   -9.2156  -0.0224  -0.2133
 1E4  C22  C   CR6    0   0.110  -10.5418   0.3682  -0.3416
 1E4  C23  C   CR16   0  -0.531  -10.8559   1.7261  -0.4540
 1E4  C24  C   CR6    0   0.595   -9.8242   2.6352  -0.4258
 1E4  C25  C   CR16   0  -0.557   -8.4938   2.2817  -0.2899
 1E4  C29  C   CR6    0   0.225  -11.6088  -0.6586  -0.3635
 1E4  F30  F   F      0  -0.317  -10.1143   3.9405  -0.5446
 1E4  C31  C   CR16   0  -0.325  -12.9332  -0.3503  -0.0580
 1E4  C32  C   CR16   0  -0.174  -13.8832  -1.3559  -0.0979
 1E4  C33  C   CR6    0  -0.185  -13.5084  -2.6497  -0.4358
 1E4  C34  C   CR16   0  -0.094  -12.1593  -2.8533  -0.7098
 1E4  N35  N   N      0  -0.430  -11.2400  -1.9002  -0.6759
 1E4  C39  C   C      0   0.401  -14.5159  -3.7875  -0.4996
 1E4  C40  C   CH1    0  -0.019   -3.3702   1.4781   0.2764
 1E4  CL4  CL  CL     0  -0.117    3.4178   3.8883   0.4885
 1E4  O42  O   O2     0  -0.458    4.8383  -1.7777   0.5405
 1E4  C43  C   CH3    0  -0.443    3.8572  -2.7992   0.5350
 1E4  N47  N   NH1    0  -0.725    6.8120   0.0452   0.6201
 1E4  C48  C   C      0   0.552    7.6893   0.2580  -0.3837
 1E4  C49  C   CH2    0  -0.693    9.0427  -0.3786  -0.1515
 1E4  O50  O   O      0  -0.463    7.4332   0.9012  -1.3841
 1E4  S51  S   S2     0   0.064   10.1521   0.1903  -1.4559
 1E4  C54  C   CR6    0   0.086   11.6479  -0.6224  -1.0030
 1E4  C55  C   CR16   0  -0.294   12.7693  -0.3962  -1.8043
 1E4  C56  C   CR16   0  -0.169   13.9479  -1.0262  -1.4624
 1E4  C57  C   CR6    0  -0.200   13.9966  -1.8623  -0.3471
 1E4  C58  C   CR16   0  -0.084   12.8190  -2.0097   0.3697
 1E4  N59  N   N      0  -0.422   11.6714  -1.4096   0.0581
 1E4  C63  C   C      0   0.400   15.2742  -2.5753   0.0633
 1E4  O64  O   O      0  -0.591   16.2772  -2.3595  -0.6421
 1E4  O65  O   OC    -1  -0.590  -14.0722  -4.9017  -0.8336
 1E4  O66  O   OC    -1  -0.592   15.2025  -3.3092   1.0668
 1E4  O67  O   O      0  -0.588  -15.6918  -3.4973  -0.2130
 1E4  O71  O   OH1    0  -0.652   -0.8553   2.4933  -0.7601
 1E4  O74  O   OH1    0  -0.665   -3.5296   2.3515   1.3742
 1E4  O75  O   OH1    0  -0.665   -2.0333  -0.1543   1.4941
 1E4  O77  O   OH1    0  -0.654   -4.4234  -0.3509  -0.9435
 1E4  H1   H   HCR6   0   0.318    2.3284  -0.8331   0.4837
 1E4  H2   H   HCR6   0   0.288    5.9186   2.5479   0.6029
 1E4  H3   H   HCH2   0   0.232    0.5275   0.1768  -0.4906
 1E4  H4   H   HCH2   0   0.242    0.4609   0.1698   1.2800
 1E4  H5   H   HCH1   0   0.243   -0.8665   2.2792   1.2318
 1E4  H6   H   HCH1   0   0.243   -1.9880   0.0367  -0.5042
 1E4  H7   H   HCH1   0   0.242   -4.6599  -0.0794   1.0277
 1E4  H8   H   HCH2   0   0.240   -5.9706   2.0512   0.8281
 1E4  H9   H   HCH2   0   0.229   -5.8266   1.9503  -0.9329
 1E4  H10  H   HCR6   0   0.262   -8.9680  -1.0720  -0.1287
 1E4  H11  H   HCR6   0   0.272  -11.8716   2.0728  -0.5848
 1E4  H12  H   HCR6   0   0.303   -7.7393   3.0555  -0.2743
 1E4  H13  H   HCR6   0   0.266  -13.2237   0.6524   0.2234
 1E4  H14  H   HCR6   0   0.261  -14.9154  -1.1343   0.1388
 1E4  H15  H   HCR6   0   0.254  -11.8095  -3.8448  -0.9727
 1E4  H16  H   HCH1   0   0.243   -3.3242   2.1186  -0.6104
 1E4  H17  H   HCH3   0   0.235    3.2402  -2.7658  -0.3660
 1E4  H18  H   HCH3   0   0.267    4.3983  -3.7414   0.5521
 1E4  H19  H   HCH3   0   0.235    3.2117  -2.7479   1.4148
 1E4  H20  H   HNH1   0   0.413    7.0935  -0.5540   1.3823
 1E4  H21  H   HCH2   0   0.312    9.4330  -0.1088   0.8305
 1E4  H22  H   HCH2   0   0.317    8.9513  -1.4663  -0.1758
 1E4  H23  H   HCR6   0   0.273   12.7133   0.2558  -2.6665
 1E4  H24  H   HCR6   0   0.261   14.8366  -0.8718  -2.0600
 1E4  H25  H   HCR6   0   0.258   12.7949  -2.6473   1.2456
 1E4  H28  H   HOH1   0   0.449   -0.8003   1.9685  -1.5670
 1E4  H29  H   HOH1   0   0.446   -3.7336   1.8358   2.1622
 1E4  H30  H   HOH1   0   0.447   -1.9029   0.3719   2.2908
 1E4  H31  H   HOH1   0   0.449   -4.3729   0.1514  -1.7650

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
 1E4  S51  C54  single    1.761  0.020  1.761
 1E4  S51  C49  single    1.804  0.020  1.804
 1E4  O50  C48  double    1.217  0.020  1.217
 1E4  C55  C54  aromatic  1.397  0.020  1.397
 1E4  C55  C56  aromatic  1.379  0.020  1.379
 1E4  F30  C24  single    1.342  0.020  1.342
 1E4  C54  N59  aromatic  1.321  0.020  1.321
 1E4  C48  C49  single    1.513  0.020  1.513
 1E4  C48  N47  single    1.350  0.020  1.350
 1E4  C56  C57  aromatic  1.395  0.020  1.395
 1E4  N47  C1   single    1.409  0.020  1.409
 1E4  C24  C23  aromatic  1.375  0.020  1.375
 1E4  C24  C25  aromatic  1.383  0.020  1.383
 1E4  C6   C1   aromatic  1.385  0.020  1.385
 1E4  C6   C5   aromatic  1.381  0.020  1.381
 1E4  C23  C22  aromatic  1.398  0.020  1.398
 1E4  CL4  C5   single    1.729  0.020  1.729
 1E4  C31  C32  aromatic  1.384  0.020  1.384
 1E4  C31  C29  aromatic  1.394  0.020  1.394
 1E4  C32  C33  aromatic  1.389  0.020  1.389
 1E4  N59  C58  aromatic  1.332  0.020  1.332
 1E4  C1   C2   aromatic  1.399  0.020  1.399
 1E4  C57  C58  aromatic  1.386  0.020  1.386
 1E4  C57  C63  single    1.520  0.020  1.520
 1E4  O67  C39  deloc     1.245  0.020  1.245
 1E4  C5   C4   aromatic  1.396  0.020  1.396
 1E4  C25  C20  aromatic  1.393  0.020  1.393
 1E4  O64  C63  deloc     1.245  0.020  1.245
 1E4  C22  C29  single    1.481  0.020  1.481
 1E4  C22  C21  aromatic  1.388  0.020  1.388
 1E4  C29  N35  aromatic  1.332  0.020  1.332
 1E4  C63  O66  deloc     1.245  0.020  1.245
 1E4  C2   O42  single    1.339  0.020  1.339
 1E4  C2   C3   aromatic  1.393  0.020  1.393
 1E4  C33  C39  single    1.521  0.020  1.521
 1E4  C33  C34  aromatic  1.392  0.020  1.392
 1E4  C39  O65  deloc     1.245  0.020  1.245
 1E4  C4   C3   aromatic  1.393  0.020  1.393
 1E4  C4   O9   single    1.336  0.020  1.336
 1E4  O42  C43  single    1.416  0.020  1.416
 1E4  C20  C21  aromatic  1.395  0.020  1.395
 1E4  C20  O17  single    1.342  0.020  1.342
 1E4  C10  O9   single    1.417  0.020  1.417
 1E4  C10  C11  single    1.522  0.020  1.522
 1E4  N35  C34  aromatic  1.325  0.020  1.325
 1E4  O75  C14  single    1.412  0.020  1.412
 1E4  O17  C16  single    1.416  0.020  1.416
 1E4  C11  C14  single    1.540  0.020  1.540
 1E4  C11  O71  single    1.405  0.020  1.405
 1E4  C16  C15  single    1.521  0.020  1.521
 1E4  C14  C40  single    1.534  0.020  1.534
 1E4  C15  C40  single    1.539  0.020  1.539
 1E4  C15  O77  single    1.406  0.020  1.406
 1E4  C40  O74  single    1.412  0.020  1.412
 1E4  C3   H1   single    0.930  0.020  1.080
 1E4  C6   H2   single    0.930  0.020  1.080
 1E4  C10  H3   single    0.970  0.020  1.090
 1E4  C10  H4   single    0.970  0.020  1.090
 1E4  C11  H5   single    0.970  0.020  1.090
 1E4  C14  H6   single    0.970  0.020  1.090
 1E4  C15  H7   single    0.970  0.020  1.090
 1E4  C16  H8   single    0.970  0.020  1.090
 1E4  C16  H9   single    0.970  0.020  1.090
 1E4  C21  H10  single    0.930  0.020  1.080
 1E4  C23  H11  single    0.930  0.020  1.080
 1E4  C25  H12  single    0.930  0.020  1.080
 1E4  C31  H13  single    0.930  0.020  1.080
 1E4  C32  H14  single    0.930  0.020  1.080
 1E4  C34  H15  single    0.930  0.020  1.080
 1E4  C40  H16  single    0.970  0.020  1.090
 1E4  C43  H17  single    0.970  0.020  1.090
 1E4  C43  H18  single    0.970  0.020  1.090
 1E4  C43  H19  single    0.970  0.020  1.090
 1E4  N47  H20  single    0.860  0.020  1.020
 1E4  C49  H21  single    0.970  0.020  1.090
 1E4  C49  H22  single    0.970  0.020  1.090
 1E4  C55  H23  single    0.930  0.020  1.080
 1E4  C56  H24  single    0.930  0.020  1.080
 1E4  C58  H25  single    0.930  0.020  1.080
 1E4  O71  H28  single    0.850  0.020  0.980
 1E4  O74  H29  single    0.850  0.020  0.980
 1E4  O75  H30  single    0.850  0.020  0.980
 1E4  O77  H31  single    0.850  0.020  0.980

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
 1E4  N47  C1   C6   120.98  3.000
 1E4  C6   C1   C2   119.30  3.000
 1E4  N47  C1   C2   119.71  3.000
 1E4  O42  C2   C3   123.91  3.000
 1E4  C3   C2   C1   119.94  3.000
 1E4  O42  C2   C1   116.15  3.000
 1E4  H1   C3   C4   119.62  3.000
 1E4  H1   C3   C2   119.83  3.000
 1E4  C4   C3   C2   120.54  3.000
 1E4  O9   C4   C5   116.85  3.000
 1E4  O9   C4   C3   124.26  3.000
 1E4  C5   C4   C3   118.88  3.000
 1E4  CL4  C5   C6   120.10  3.000
 1E4  CL4  C5   C4   119.30  3.000
 1E4  C6   C5   C4   120.59  3.000
 1E4  H2   C6   C5   119.72  3.000
 1E4  H2   C6   C1   119.56  3.000
 1E4  C5   C6   C1   120.72  3.000
 1E4  C10  O9   C4   119.24  3.000
 1E4  H4   C10  H3   107.91  3.000
 1E4  H4   C10  C11  110.43  3.000
 1E4  H3   C10  C11  110.01  3.000
 1E4  H4   C10  O9   110.53  3.000
 1E4  H3   C10  O9   110.51  3.000
 1E4  C11  C10  O9   107.47  3.000
 1E4  H5   C11  O71  105.84  3.000
 1E4  H5   C11  C14  108.87  3.000
 1E4  O71  C11  C14  111.62  3.000
 1E4  H5   C11  C10  108.52  3.000
 1E4  O71  C11  C10  111.67  3.000
 1E4  C14  C11  C10  110.16  3.000
 1E4  H6   C14  O75  105.77  3.000
 1E4  H6   C14  C40  108.13  3.000
 1E4  O75  C14  C40  111.53  3.000
 1E4  H6   C14  C11  107.96  3.000
 1E4  C40  C14  C11  111.79  3.000
 1E4  O75  C14  C11  111.36  3.000
 1E4  H7   C15  O77  105.77  3.000
 1E4  H7   C15  C40  108.78  3.000
 1E4  O77  C15  C40  111.68  3.000
 1E4  H7   C15  C16  108.68  3.000
 1E4  O77  C15  C16  111.47  3.000
 1E4  C40  C15  C16  110.30  3.000
 1E4  H9   C16  H8   107.68  3.000
 1E4  H9   C16  O17  110.52  3.000
 1E4  H8   C16  O17  110.55  3.000
 1E4  H9   C16  C15  109.81  3.000
 1E4  H8   C16  C15  110.68  3.000
 1E4  O17  C16  C15  107.62  3.000
 1E4  C20  O17  C16  118.99  3.000
 1E4  C25  C20  C21  120.10  3.000
 1E4  C21  C20  O17  116.12  3.000
 1E4  C25  C20  O17  123.78  3.000
 1E4  H10  C21  C22  119.93  3.000
 1E4  H10  C21  C20  119.35  3.000
 1E4  C22  C21  C20  120.73  3.000
 1E4  C29  C22  C23  120.68  3.000
 1E4  C29  C22  C21  119.63  3.000
 1E4  C23  C22  C21  119.68  3.000
 1E4  H11  C23  C24  119.69  3.000
 1E4  H11  C23  C22  122.15  3.000
 1E4  C24  C23  C22  118.15  3.000
 1E4  F30  C24  C25  117.71  3.000
 1E4  C25  C24  C23  123.68  3.000
 1E4  F30  C24  C23  118.61  3.000
 1E4  H12  C25  C24  119.33  3.000
 1E4  H12  C25  C20  123.01  3.000
 1E4  C24  C25  C20  117.66  3.000
 1E4  N35  C29  C31  121.37  3.000
 1E4  N35  C29  C22  116.75  3.000
 1E4  C31  C29  C22  121.87  3.000
 1E4  H13  C31  C32  119.79  3.000
 1E4  H13  C31  C29  121.17  3.000
 1E4  C32  C31  C29  119.03  3.000
 1E4  H14  C32  C33  120.10  3.000
 1E4  H14  C32  C31  119.99  3.000
 1E4  C33  C32  C31  119.91  3.000
 1E4  C39  C33  C34  121.63  3.000
 1E4  C34  C33  C32  116.48  3.000
 1E4  C39  C33  C32  121.89  3.000
 1E4  H15  C34  N35  116.14  3.000
 1E4  H15  C34  C33  119.64  3.000
 1E4  N35  C34  C33  124.23  3.000
 1E4  C34  N35  C29  118.97  3.000
 1E4  O67  C39  O65  127.38  3.000
 1E4  O65  C39  C33  116.41  3.000
 1E4  O67  C39  C33  116.22  3.000
 1E4  H16  C40  O74  105.82  3.000
 1E4  H16  C40  C15  108.12  3.000
 1E4  O74  C40  C15  111.15  3.000
 1E4  H16  C40  C14  108.08  3.000
 1E4  O74  C40  C14  111.48  3.000
 1E4  C15  C40  C14  111.90  3.000
 1E4  C43  O42  C2   119.13  3.000
 1E4  H19  C43  H18  108.80  3.000
 1E4  H19  C43  H17  109.21  3.000
 1E4  H18  C43  H17  108.71  3.000
 1E4  H19  C43  O42  111.86  3.000
 1E4  H18  C43  O42  106.28  3.000
 1E4  H17  C43  O42  111.86  3.000
 1E4  H20  N47  C48  118.27  3.000
 1E4  H20  N47  C1   117.88  3.000
 1E4  C48  N47  C1   123.24  3.000
 1E4  O50  C48  C49  122.46  3.000
 1E4  C49  C48  N47  113.63  3.000
 1E4  O50  C48  N47  123.91  3.000
 1E4  H22  C49  H21  107.24  3.000
 1E4  H22  C49  S51  110.46  3.000
 1E4  H21  C49  S51  110.66  3.000
 1E4  H22  C49  C48  109.92  3.000
 1E4  H21  C49  C48  110.74  3.000
 1E4  S51  C49  C48  107.84  3.000
 1E4  C54  S51  C49  101.00  3.000
 1E4  N59  C54  C55  122.88  3.000
 1E4  N59  C54  S51  119.76  3.000
 1E4  C55  C54  S51  117.36  3.000
 1E4  H23  C55  C56  121.12  3.000
 1E4  H23  C55  C54  120.86  3.000
 1E4  C56  C55  C54  118.02  3.000
 1E4  H24  C56  C57  119.90  3.000
 1E4  H24  C56  C55  119.98  3.000
 1E4  C57  C56  C55  120.12  3.000
 1E4  C63  C57  C58  121.64  3.000
 1E4  C63  C57  C56  121.78  3.000
 1E4  C58  C57  C56  116.58  3.000
 1E4  H25  C58  N59  115.78  3.000
 1E4  H25  C58  C57  119.96  3.000
 1E4  N59  C58  C57  124.26  3.000
 1E4  C58  N59  C54  118.14  3.000
 1E4  O66  C63  O64  127.24  3.000
 1E4  O66  C63  C57  116.47  3.000
 1E4  O64  C63  C57  116.29  3.000
 1E4  H28  O71  C11  109.01  3.000
 1E4  H29  O74  C40  109.18  3.000
 1E4  H30  O75  C14  109.44  3.000
 1E4  H31  O77  C15  108.95  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
 1E4  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 1E4  CONST_02  C4   C3   C2   C1      0.00   0.0  0
 1E4  CONST_03  C5   C6   C1   C2      0.00   0.0  0
 1E4  CONST_04  C5   C4   C3   C2      0.00   0.0  0
 1E4  CONST_05  C6   C1   C2   C3      0.00   0.0  0
 1E4  CONST_06  C6   C5   C4   C3      0.00   0.0  0
 1E4  CONST_07  C23  C24  C25  C20     0.00   0.0  0
 1E4  CONST_08  C23  C22  C21  C20     0.00   0.0  0
 1E4  CONST_09  C29  C22  C21  C20   180.00   0.0  0
 1E4  CONST_10  C24  C23  C22  C21     0.00   0.0  0
 1E4  CONST_13  C24  C25  C20  C21     0.00   0.0  0
 1E4  CONST_14  C25  C24  C23  C22     0.00   0.0  0
 1E4  CONST_15  C32  C31  C29  C22   180.00   0.0  0
 1E4  CONST_16  C34  N35  C29  C22   180.00   0.0  0
 1E4  CONST_17  C25  C20  C21  C22     0.00   0.0  0
 1E4  CONST_20  C29  C22  C23  C24   180.00   0.0  0
 1E4  CONST_21  C33  C32  C31  C29     0.00   0.0  0
 1E4  CONST_22  C33  C34  N35  C29     0.00   0.0  0
 1E4  CONST_23  C34  C33  C32  C31     0.00   0.0  0
 1E4  CONST_24  C34  N35  C29  C31     0.00   0.0  0
 1E4  CONST_25  N35  C29  C31  C32     0.00   0.0  0
 1E4  CONST_26  N35  C34  C33  C32     0.00   0.0  0
 1E4  CONST_27  C57  C56  C55  C54     0.00   0.0  0
 1E4  CONST_28  C57  C58  N59  C54     0.00   0.0  0
 1E4  CONST_29  C58  N59  C54  C55     0.00   0.0  0
 1E4  CONST_30  C58  C57  C56  C55     0.00   0.0  0
 1E4  CONST_31  N59  C54  C55  C56     0.00   0.0  0
 1E4  CONST_32  N59  C58  C57  C56     0.00   0.0  0
 1E4  CONST_33  CL4  C5   C6   C1    180.00   0.0  0
 1E4  CONST_34  O9   C4   C3   C2    180.00   0.0  0
 1E4  CONST_35  N47  C1   C2   C3    180.00   0.0  0
 1E4  CONST_36  CL4  C5   C4   C3    180.00   0.0  0
 1E4  CONST_37  O42  C2   C3   C4    180.00   0.0  0
 1E4  CONST_38  N47  C1   C6   C5    180.00   0.0  0
 1E4  CONST_39  O42  C2   C1   C6    180.00   0.0  0
 1E4  CONST_40  O9   C4   C5   C6    180.00   0.0  0
 1E4  CONST_41  C24  C25  C20  O17   180.00   0.0  0
 1E4  CONST_42  C22  C21  C20  O17   180.00   0.0  0
 1E4  CONST_43  F30  C24  C25  C20   180.00   0.0  0
 1E4  CONST_44  F30  C24  C23  C22   180.00   0.0  0
 1E4  CONST_45  C39  C33  C32  C31   180.00   0.0  0
 1E4  CONST_46  C39  C33  C34  N35   180.00   0.0  0
 1E4  CONST_47  C56  C55  C54  S51   180.00   0.0  0
 1E4  CONST_48  C58  N59  C54  S51   180.00   0.0  0
 1E4  CONST_49  C63  C57  C56  C55   180.00   0.0  0
 1E4  CONST_50  C63  C57  C58  N59   180.00   0.0  0
 1E4  CONST_51  H1   C3   C2   C1    180.00   0.0  0
 1E4  CONST_52  H2   C6   C1   C2    180.00   0.0  0
 1E4  CONST_53  H11  C23  C22  C21   180.00   0.0  0
 1E4  CONST_54  H12  C25  C20  C21   180.00   0.0  0
 1E4  CONST_55  H13  C31  C29  C22     0.00   0.0  0
 1E4  CONST_56  H10  C21  C22  C23   180.00   0.0  0
 1E4  CONST_57  H14  C32  C31  C29   180.00   0.0  0
 1E4  CONST_58  H15  C34  N35  C29   180.00   0.0  0
 1E4  CONST_59  H24  C56  C55  C54   180.00   0.0  0
 1E4  CONST_60  H25  C58  N59  C54   180.00   0.0  0
 1E4  CONST_61  H23  C55  C56  C57   180.00   0.0  0
 1E4  CONST_65  O50  C48  N47  C1      0.00   0.0  0
 1E4  CONST_66  C49  C48  N47  C1    180.00   0.0  0
 1E4  Var_01    C25  C20  O17  C16    -0.14  30.0  2
 1E4  Var_02    O67  C39  C33  C32    -1.00  30.0  2
 1E4  Var_03    C55  C54  S51  C49  -179.25  30.0  2
 1E4  Var_04    O64  C63  C57  C56     0.78  30.0  2
 1E4  Var_05    C11  C10  O9   C4   -179.48  30.0  1
 1E4  Var_06    H17  C43  O42  C2     62.07  30.0  3
 1E4  Var_07    H8   C16  O17  C20    59.85  30.0  3
 1E4  Var_08    H21  C49  S51  C54    57.86  30.0  3
 1E4  Var_09    S51  C49  C48  N47  -172.16  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
 1E4  chir_01  C11  C10  C14  O71  positiv
 1E4  chir_02  C14  O75  C11  C40  positiv
 1E4  chir_03  C15  O77  C16  C40  positiv
 1E4  chir_04  C40  O74  C15  C14  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
 1E4  plan-1  C1   0.020
 1E4  plan-1  C2   0.020
 1E4  plan-1  C3   0.020
 1E4  plan-1  C4   0.020
 1E4  plan-1  C5   0.020
 1E4  plan-1  C6   0.020
 1E4  plan-1  O9   0.020
 1E4  plan-1  CL4  0.020
 1E4  plan-1  O42  0.020
 1E4  plan-1  N47  0.020
 1E4  plan-1  H1   0.020
 1E4  plan-1  H2   0.020
 1E4  plan-2  O17  0.020
 1E4  plan-2  C20  0.020
 1E4  plan-2  C21  0.020
 1E4  plan-2  C22  0.020
 1E4  plan-2  C23  0.020
 1E4  plan-2  C24  0.020
 1E4  plan-2  C25  0.020
 1E4  plan-2  C29  0.020
 1E4  plan-2  F30  0.020
 1E4  plan-2  H10  0.020
 1E4  plan-2  H11  0.020
 1E4  plan-2  H12  0.020
 1E4  plan-3  C22  0.020
 1E4  plan-3  C29  0.020
 1E4  plan-3  C31  0.020
 1E4  plan-3  C32  0.020
 1E4  plan-3  C33  0.020
 1E4  plan-3  C34  0.020
 1E4  plan-3  N35  0.020
 1E4  plan-3  C39  0.020
 1E4  plan-3  H13  0.020
 1E4  plan-3  H14  0.020
 1E4  plan-3  H15  0.020
 1E4  plan-4  S51  0.020
 1E4  plan-4  C54  0.020
 1E4  plan-4  C55  0.020
 1E4  plan-4  C56  0.020
 1E4  plan-4  C57  0.020
 1E4  plan-4  C58  0.020
 1E4  plan-4  N59  0.020
 1E4  plan-4  C63  0.020
 1E4  plan-4  H23  0.020
 1E4  plan-4  H24  0.020
 1E4  plan-4  H25  0.020
 1E4  plan-5  C1   0.020
 1E4  plan-5  N47  0.020
 1E4  plan-5  C48  0.020
 1E4  plan-5  C49  0.020
 1E4  plan-5  O50  0.020
 1E4  plan-5  H20  0.020
 1E4  plan-6  C33  0.020
 1E4  plan-6  C39  0.020
 1E4  plan-6  O65  0.020
 1E4  plan-6  O67  0.020
 1E4  plan-7  C57  0.020
 1E4  plan-7  C63  0.020
 1E4  plan-7  O64  0.020
 1E4  plan-7  O66  0.020

