# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 00:57:37 2020
#   Inital geometry file: a 206 line input string
#   Ligand name: benzyl N-[(benzyloxy)carbonyl]-L-alanyl-N~6~-[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]-L-lysinate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@H](C)[C@H](C=O)[C@@H](O)C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc2ccccc2
#
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
 ESY  ESY  'benzyl N-[(benzyloxy)carbonyl]-L-alanyl-N~6~-[(2R,3S,4S)-3-formyl-2-hydroxy-4-methylhexanoyl]-L-lysinate'  ligand  86  43  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_ESY
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
 ESY  C1    C  CR16  0  -0.261  -10.9278   1.8013  -2.3704
 ESY  C2    C  CR16  0  -0.242  -10.8937   1.3546  -1.0549
 ESY  C3    C  CR16  0  -0.286   -9.8338   1.7038  -0.2306
 ESY  C4    C  CR6   0   0.074   -8.7981   2.5020  -0.7098
 ESY  C5    C  CH2   0  -0.238   -7.6422   2.8525   0.1772
 ESY  O6    O  O2    0  -0.480   -6.7391   1.7412   0.1418
 ESY  C7    C  C     0   0.767   -5.6588   1.8115   0.9274
 ESY  N8    N  NH1   0  -0.663   -4.8992   0.7117   0.7937
 ESY  C9    C  CH1   0  -0.209   -3.7128   0.4974   1.5814
 ESY  C10   C  C     0   0.573   -2.8151  -0.4723   0.8251
 ESY  N11   N  NH1   0  -0.642   -1.5183  -0.4329   1.1632
 ESY  C12   C  CH1   0  -0.180   -0.5932  -1.4141   0.6618
 ESY  C13   C  CH2   0  -0.466    0.8407  -1.0674   1.0695
 ESY  C14   C  CH2   0  -0.425    1.3199   0.2595   0.4928
 ESY  C15   C  CH2   0  -0.480    2.7794   0.5284   0.8354
 ESY  C16   C  CH2   0  -0.236    3.2397   1.8744   0.3027
 ESY  N17   N  NH1   0  -0.633    4.6332   2.1045   0.6356
 ESY  C18   C  C     0   0.519    5.2678   3.2374   0.3482
 ESY  C19   C  CH1   0  -0.080    6.7540   3.3035   0.7053
 ESY  C20   C  CH1   0  -0.361    7.5832   2.4075  -0.2459
 ESY  C21   C  C1    0   0.180    7.3146   2.8455  -1.6643
 ESY  O22   O  O     0  -0.370    6.4866   2.3490  -2.3867
 ESY  C23   C  CH1   0  -0.230    9.0923   2.4555   0.0466
 ESY  C24   C  CH2   0  -0.420    9.8215   1.5062  -0.9131
 ESY  C25   C  CH3   0  -0.669   11.3403   1.6049  -0.8611
 ESY  C26   C  CH3   0  -0.681    9.3957   2.1164   1.5032
 ESY  O27   O  OH1   0  -0.665    7.1797   4.6320   0.6539
 ESY  C29   C  C     0   0.603   -0.9606  -2.7949   1.1913
 ESY  O30   O  O2    0  -0.451   -0.4493  -3.7439   0.4246
 ESY  C31   C  CH2   0  -0.254   -0.6351  -5.1106   0.8358
 ESY  C32   C  CR6   0   0.078    0.1257  -5.9665  -0.1282
 ESY  C33   C  CR16  0  -0.287    1.4918  -6.1743   0.0449
 ESY  C34   C  CR16  0  -0.242    2.2056  -6.9501  -0.8571
 ESY  C35   C  CR16  0  -0.261    1.5583  -7.5258  -1.9437
 ESY  C36   C  CR16  0  -0.242    0.1966  -7.3230  -2.1234
 ESY  C37   C  CR16  0  -0.292   -0.5147  -6.5450  -1.2194
 ESY  O28   O  O     0  -0.499    4.7349   4.2029  -0.1879
 ESY  O38   O  O     0  -0.439   -1.5974  -2.9945   2.1919
 ESY  O39   O  O     0  -0.484   -3.2547  -1.2535  -0.0044
 ESY  C40   C  CH3   0  -0.648   -4.0248  -0.0716   2.9686
 ESY  O41   O  O     0  -0.523   -5.4050   2.7539   1.6512
 ESY  C42   C  CR16  0  -0.294   -8.8400   2.9449  -2.0279
 ESY  C43   C  CR16  0  -0.242   -9.9003   2.5989  -2.8556
 ESY  H1    H  HCR6  0   0.259  -11.7546   1.5304  -3.0143
 ESY  H2    H  HCR6  0   0.258  -11.6953   0.7374  -0.6704
 ESY  H3    H  HCR6  0   0.255   -9.8146   1.3577   0.7962
 ESY  H5    H  HCH2  0   0.248   -7.1425   3.7562  -0.1778
 ESY  H5A   H  HCH2  0   0.247   -7.9796   3.0307   1.2004
 ESY  HN8   H  HNH1  0   0.400   -5.2143  -0.0468   0.2072
 ESY  H9    H  HCH1  0   0.282   -3.1902   1.4494   1.6970
 ESY  HN11  H  HNH1  0   0.412   -1.2164   0.1829   1.9025
 ESY  H12   H  HCH1  0   0.287   -0.6467  -1.4387  -0.4302
 ESY  H13   H  HCH2  0   0.249    0.9168  -1.0528   2.1612
 ESY  H13A  H  HCH2  0   0.261    1.4956  -1.8681   0.7201
 ESY  H14   H  HCH2  0   0.234    1.1928   0.2494  -0.5939
 ESY  H14A  H  HCH2  0   0.232    0.7061   1.0819   0.8697
 ESY  H15   H  HCH2  0   0.238    2.9141   0.5023   1.9211
 ESY  H15A  H  HCH2  0   0.238    3.4060  -0.2658   0.4179
 ESY  H16   H  HCH2  0   0.239    3.1083   1.9128  -0.7823
 ESY  H16A  H  HCH2  0   0.239    2.6266   2.6723   0.7291
 ESY  HN17  H  HNH1  0   0.407    5.1380   1.3666   1.1016
 ESY  H19   H  HCH1  0   0.276    6.8814   2.9194   1.7239
 ESY  H20   H  HCH1  0   0.265    7.2313   1.3754  -0.1329
 ESY  H21   H  H     0   0.200    7.9242   3.6997  -2.0120
 ESY  H23   H  HCH1  0   0.232    9.4478   3.4730  -0.1550
 ESY  H24   H  HCH2  0   0.221    9.5063   0.4784  -0.7042
 ESY  H24A  H  HCH2  0   0.230    9.5076   1.7121  -1.9423
 ESY  H25   H  HCH3  0   0.234   11.7932   0.9552  -1.6103
 ESY  H25A  H  HCH3  0   0.220   11.6741   2.6244  -1.0639
 ESY  H25B  H  HCH3  0   0.225   11.7430   1.3115   0.1083
 ESY  H26   H  HCH3  0   0.245   10.4694   2.0532   1.6754
 ESY  H26A  H  HCH3  0   0.239    9.0111   2.8675   2.1929
 ESY  H26B  H  HCH3  0   0.222    8.9587   1.1535   1.7783
 ESY  HO27  H  HOH1  0   0.449    6.4872   5.1295   0.1923
 ESY  H31   H  HCH2  0   0.256   -0.2654  -5.2418   1.8545
 ESY  H31A  H  HCH2  0   0.257   -1.6992  -5.3537   0.8255
 ESY  H33   H  HCR6  0   0.256    2.0001  -5.7332   0.8943
 ESY  H34   H  HCR6  0   0.259    3.2659  -7.1097  -0.7101
 ESY  H35   H  HCR6  0   0.260    2.1138  -8.1340  -2.6457
 ESY  H36   H  HCR6  0   0.259   -0.3132  -7.7713  -2.9662
 ESY  H37   H  HCR6  0   0.257   -1.5776  -6.3901  -1.3632
 ESY  H40   H  HCH3  0   0.237   -4.5042  -1.0476   2.8895
 ESY  H40A  H  HCH3  0   0.238   -3.1191  -0.1821   3.5636
 ESY  H40B  H  HCH3  0   0.251   -4.6948   0.6015   3.5015
 ESY  H42   H  HCR6  0   0.255   -8.0402   3.5678  -2.4109
 ESY  H43   H  HCR6  0   0.259   -9.9242   2.9527  -3.8781

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
 ESY  C1   C2    aromatic  1.390  0.020  1.390
 ESY  C1   C43   aromatic  1.388  0.020  1.388
 ESY  C2   C3    aromatic  1.387  0.020  1.387
 ESY  C3   C4    aromatic  1.393  0.020  1.393
 ESY  C4   C5    single    1.499  0.020  1.499
 ESY  C4   C42   aromatic  1.391  0.020  1.391
 ESY  C5   O6    single    1.432  0.020  1.432
 ESY  O6   C7    single    1.338  0.020  1.338
 ESY  C7   N8    single    1.343  0.020  1.343
 ESY  C7   O41   double    1.215  0.020  1.215
 ESY  N8   C9    single    1.440  0.020  1.440
 ESY  C9   C10   single    1.523  0.020  1.523
 ESY  C9   C40   single    1.531  0.020  1.531
 ESY  C10  N11   single    1.341  0.020  1.341
 ESY  C10  O39   double    1.221  0.020  1.221
 ESY  N11  C12   single    1.439  0.020  1.439
 ESY  C12  C13   single    1.530  0.020  1.530
 ESY  C12  C29   single    1.524  0.020  1.524
 ESY  C13  C14   single    1.524  0.020  1.524
 ESY  C14  C15   single    1.523  0.020  1.523
 ESY  C15  C16   single    1.519  0.020  1.519
 ESY  C16  N17   single    1.451  0.020  1.451
 ESY  N17  C18   single    1.330  0.020  1.330
 ESY  C18  C19   single    1.530  0.020  1.530
 ESY  C18  O28   double    1.226  0.020  1.226
 ESY  C19  C20   single    1.548  0.020  1.548
 ESY  C19  O27   single    1.396  0.020  1.396
 ESY  C20  C21   single    1.509  0.020  1.509
 ESY  C20  C23   single    1.538  0.020  1.538
 ESY  C21  O22   double    1.206  0.020  1.206
 ESY  C23  C24   single    1.534  0.020  1.534
 ESY  C23  C26   single    1.526  0.020  1.526
 ESY  C24  C25   single    1.523  0.020  1.523
 ESY  C29  O30   single    1.323  0.020  1.323
 ESY  C29  O38   double    1.203  0.020  1.203
 ESY  O30  C31   single    1.439  0.020  1.439
 ESY  C31  C32   single    1.497  0.020  1.497
 ESY  C32  C33   aromatic  1.393  0.020  1.393
 ESY  C32  C37   aromatic  1.391  0.020  1.391
 ESY  C33  C34   aromatic  1.387  0.020  1.387
 ESY  C34  C35   aromatic  1.390  0.020  1.390
 ESY  C35  C36   aromatic  1.388  0.020  1.388
 ESY  C36  C37   aromatic  1.389  0.020  1.389
 ESY  C42  C43   aromatic  1.389  0.020  1.389
 ESY  C1   H1    single    0.930  0.020  1.080
 ESY  C2   H2    single    0.930  0.020  1.080
 ESY  C3   H3    single    0.930  0.020  1.080
 ESY  C5   H5    single    0.970  0.020  1.090
 ESY  C5   H5A   single    0.970  0.020  1.090
 ESY  N8   HN8   single    0.860  0.020  1.020
 ESY  C9   H9    single    0.970  0.020  1.090
 ESY  N11  HN11  single    0.860  0.020  1.020
 ESY  C12  H12   single    0.970  0.020  1.090
 ESY  C13  H13   single    0.970  0.020  1.090
 ESY  C13  H13A  single    0.970  0.020  1.090
 ESY  C14  H14   single    0.970  0.020  1.090
 ESY  C14  H14A  single    0.970  0.020  1.090
 ESY  C15  H15   single    0.970  0.020  1.090
 ESY  C15  H15A  single    0.970  0.020  1.090
 ESY  C16  H16   single    0.970  0.020  1.090
 ESY  C16  H16A  single    0.970  0.020  1.090
 ESY  N17  HN17  single    0.860  0.020  1.020
 ESY  C19  H19   single    0.970  0.020  1.090
 ESY  C20  H20   single    0.970  0.020  1.090
 ESY  C21  H21   single    0.930  0.020  1.080
 ESY  C23  H23   single    0.970  0.020  1.090
 ESY  C24  H24   single    0.970  0.020  1.090
 ESY  C24  H24A  single    0.970  0.020  1.090
 ESY  C25  H25   single    0.970  0.020  1.090
 ESY  C25  H25A  single    0.970  0.020  1.090
 ESY  C25  H25B  single    0.970  0.020  1.090
 ESY  C26  H26   single    0.970  0.020  1.090
 ESY  C26  H26A  single    0.970  0.020  1.090
 ESY  C26  H26B  single    0.970  0.020  1.090
 ESY  O27  HO27  single    0.850  0.020  0.980
 ESY  C31  H31   single    0.970  0.020  1.090
 ESY  C31  H31A  single    0.970  0.020  1.090
 ESY  C33  H33   single    0.930  0.020  1.080
 ESY  C34  H34   single    0.930  0.020  1.080
 ESY  C35  H35   single    0.930  0.020  1.080
 ESY  C36  H36   single    0.930  0.020  1.080
 ESY  C37  H37   single    0.930  0.020  1.080
 ESY  C40  H40   single    0.970  0.020  1.090
 ESY  C40  H40A  single    0.970  0.020  1.090
 ESY  C40  H40B  single    0.970  0.020  1.090
 ESY  C42  H42   single    0.930  0.020  1.080
 ESY  C43  H43   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
 ESY  H1    C1   C43   120.08  3.000
 ESY  H1    C1   C2    120.10  3.000
 ESY  C43   C1   C2    119.82  3.000
 ESY  H2    C2   C3    119.89  3.000
 ESY  H2    C2   C1    120.09  3.000
 ESY  C3    C2   C1    120.02  3.000
 ESY  H3    C3   C4    119.73  3.000
 ESY  H3    C3   C2    119.74  3.000
 ESY  C4    C3   C2    120.53  3.000
 ESY  C42   C4   C5    120.64  3.000
 ESY  C42   C4   C3    119.08  3.000
 ESY  C5    C4   C3    120.27  3.000
 ESY  H5A   C5   H5    108.12  3.000
 ESY  H5A   C5   O6    110.15  3.000
 ESY  H5    C5   O6    110.21  3.000
 ESY  H5A   C5   C4    110.76  3.000
 ESY  H5    C5   C4    110.74  3.000
 ESY  O6    C5   C4    106.87  3.000
 ESY  C7    O6   C5    116.99  3.000
 ESY  O41   C7   N8    125.18  3.000
 ESY  O41   C7   O6    124.01  3.000
 ESY  N8    C7   O6    110.80  3.000
 ESY  HN8   N8   C9    117.59  3.000
 ESY  HN8   N8   C7    119.78  3.000
 ESY  C9    N8   C7    122.22  3.000
 ESY  H9    C9   C40   109.00  3.000
 ESY  H9    C9   C10   109.00  3.000
 ESY  C40   C9   C10   109.48  3.000
 ESY  H9    C9   N8    108.81  3.000
 ESY  C40   C9   N8    112.51  3.000
 ESY  C10   C9   N8    107.99  3.000
 ESY  O39   C10  N11   122.56  3.000
 ESY  O39   C10  C9    122.18  3.000
 ESY  N11   C10  C9    115.23  3.000
 ESY  HN11  N11  C12   118.65  3.000
 ESY  HN11  N11  C10   119.49  3.000
 ESY  C12   N11  C10   120.93  3.000
 ESY  H12   C12  C29   108.35  3.000
 ESY  H12   C12  C13   108.48  3.000
 ESY  C29   C12  C13   109.79  3.000
 ESY  H12   C12  N11   109.38  3.000
 ESY  C29   C12  N11   109.99  3.000
 ESY  C13   C12  N11   110.80  3.000
 ESY  H13A  C13  H13   106.70  3.000
 ESY  H13A  C13  C14   109.19  3.000
 ESY  H13   C13  C14   110.11  3.000
 ESY  H13A  C13  C12   108.10  3.000
 ESY  H13   C13  C12   109.51  3.000
 ESY  C14   C13  C12   113.02  3.000
 ESY  H14A  C14  H14   106.50  3.000
 ESY  H14A  C14  C15   109.13  3.000
 ESY  H14   C14  C15   109.65  3.000
 ESY  H14A  C14  C13   110.36  3.000
 ESY  H14   C14  C13   109.35  3.000
 ESY  C15   C14  C13   111.71  3.000
 ESY  H15A  C15  H15   106.90  3.000
 ESY  H15A  C15  C16   109.62  3.000
 ESY  H15   C15  C16   109.37  3.000
 ESY  H15A  C15  C14   109.56  3.000
 ESY  H15   C15  C14   109.69  3.000
 ESY  C16   C15  C14   111.59  3.000
 ESY  H16A  C16  H16   107.11  3.000
 ESY  H16A  C16  N17   109.48  3.000
 ESY  H16   C16  N17   109.72  3.000
 ESY  H16A  C16  C15   109.88  3.000
 ESY  H16   C16  C15   110.04  3.000
 ESY  N17   C16  C15   110.55  3.000
 ESY  HN17  N17  C18   118.98  3.000
 ESY  HN17  N17  C16   118.08  3.000
 ESY  C18   N17  C16   122.94  3.000
 ESY  O28   C18  C19   119.35  3.000
 ESY  O28   C18  N17   123.91  3.000
 ESY  C19   C18  N17   116.74  3.000
 ESY  H19   C19  O27   109.41  3.000
 ESY  H19   C19  C20   107.82  3.000
 ESY  O27   C19  C20   111.40  3.000
 ESY  H19   C19  C18   108.34  3.000
 ESY  O27   C19  C18   109.20  3.000
 ESY  C20   C19  C18   110.61  3.000
 ESY  H20   C20  C23   108.96  3.000
 ESY  H20   C20  C21   108.24  3.000
 ESY  C23   C20  C21   110.15  3.000
 ESY  H20   C20  C19   108.04  3.000
 ESY  C23   C20  C19   113.01  3.000
 ESY  C21   C20  C19   108.32  3.000
 ESY  H21   C21  O22   120.55  3.000
 ESY  H21   C21  C20   114.95  3.000
 ESY  O22   C21  C20   124.47  3.000
 ESY  H23   C23  C26   108.49  3.000
 ESY  H23   C23  C24   107.76  3.000
 ESY  C26   C23  C24   111.41  3.000
 ESY  H23   C23  C20   108.19  3.000
 ESY  C26   C23  C20   111.70  3.000
 ESY  C24   C23  C20   109.15  3.000
 ESY  H24A  C24  H24   105.85  3.000
 ESY  H24A  C24  C25   107.80  3.000
 ESY  H24   C24  C25   109.96  3.000
 ESY  H24A  C24  C23   109.58  3.000
 ESY  H24   C24  C23   108.94  3.000
 ESY  C25   C24  C23   114.36  3.000
 ESY  H25B  C25  H25A  107.67  3.000
 ESY  H25B  C25  H25   107.29  3.000
 ESY  H25A  C25  H25   107.57  3.000
 ESY  H25B  C25  C24   112.42  3.000
 ESY  H25A  C25  C24   111.05  3.000
 ESY  H25   C25  C24   110.62  3.000
 ESY  H26B  C26  H26A  107.87  3.000
 ESY  H26B  C26  H26   107.65  3.000
 ESY  H26A  C26  H26   106.72  3.000
 ESY  H26B  C26  C23   110.89  3.000
 ESY  H26A  C26  C23   112.39  3.000
 ESY  H26   C26  C23   111.09  3.000
 ESY  HO27  O27  C19   106.74  3.000
 ESY  O38   C29  O30   124.60  3.000
 ESY  O38   C29  C12   124.55  3.000
 ESY  O30   C29  C12   110.83  3.000
 ESY  C31   O30  C29   117.76  3.000
 ESY  H31A  C31  H31   108.19  3.000
 ESY  H31A  C31  C32   111.22  3.000
 ESY  H31   C31  C32   111.11  3.000
 ESY  H31A  C31  O30   109.55  3.000
 ESY  H31   C31  O30   109.69  3.000
 ESY  C32   C31  O30   107.06  3.000
 ESY  C37   C32  C33   119.14  3.000
 ESY  C37   C32  C31   120.59  3.000
 ESY  C33   C32  C31   120.26  3.000
 ESY  H33   C33  C34   119.72  3.000
 ESY  H33   C33  C32   119.79  3.000
 ESY  C34   C33  C32   120.49  3.000
 ESY  H34   C34  C35   120.10  3.000
 ESY  H34   C34  C33   119.88  3.000
 ESY  C35   C34  C33   120.02  3.000
 ESY  H35   C35  C36   120.10  3.000
 ESY  H35   C35  C34   120.06  3.000
 ESY  C36   C35  C34   119.84  3.000
 ESY  H36   C36  C37   119.85  3.000
 ESY  H36   C36  C35   120.15  3.000
 ESY  C37   C36  C35   119.99  3.000
 ESY  H37   C37  C36   119.74  3.000
 ESY  H37   C37  C32   119.75  3.000
 ESY  C36   C37  C32   120.52  3.000
 ESY  H40B  C40  H40A  107.87  3.000
 ESY  H40B  C40  H40   108.56  3.000
 ESY  H40A  C40  H40   108.32  3.000
 ESY  H40B  C40  C9    109.81  3.000
 ESY  H40A  C40  C9    111.29  3.000
 ESY  H40   C40  C9    110.89  3.000
 ESY  H42   C42  C43   119.74  3.000
 ESY  H42   C42  C4    119.71  3.000
 ESY  C43   C42  C4    120.55  3.000
 ESY  H43   C43  C42   119.90  3.000
 ESY  H43   C43  C1    120.11  3.000
 ESY  C42   C43  C1    119.99  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
 ESY  CONST_01  C4    C3   C2   C1      0.00   0.0  0
 ESY  CONST_02  C4    C42  C43  C1      0.00   0.0  0
 ESY  CONST_03  C42   C43  C1   C2      0.00   0.0  0
 ESY  CONST_04  C42   C4   C3   C2      0.00   0.0  0
 ESY  CONST_05  C43   C1   C2   C3      0.00   0.0  0
 ESY  CONST_06  C43   C42  C4   C3      0.00   0.0  0
 ESY  CONST_07  C35   C34  C33  C32     0.00   0.0  0
 ESY  CONST_08  C35   C36  C37  C32     0.00   0.0  0
 ESY  CONST_09  C36   C37  C32  C33     0.00   0.0  0
 ESY  CONST_10  C36   C35  C34  C33     0.00   0.0  0
 ESY  CONST_11  C37   C32  C33  C34     0.00   0.0  0
 ESY  CONST_12  C37   C36  C35  C34     0.00   0.0  0
 ESY  CONST_13  C5    C4   C3   C2    180.00   0.0  0
 ESY  CONST_14  C43   C42  C4   C5    180.00   0.0  0
 ESY  CONST_15  C34   C33  C32  C31   180.00   0.0  0
 ESY  CONST_16  C36   C37  C32  C31   180.00   0.0  0
 ESY  CONST_17  H3    C3   C2   C1    180.00   0.0  0
 ESY  CONST_18  H42   C42  C43  C1    180.00   0.0  0
 ESY  CONST_19  H43   C43  C1   C2    180.00   0.0  0
 ESY  CONST_20  H1    C1   C2   C3    180.00   0.0  0
 ESY  CONST_21  H2    C2   C3   C4    180.00   0.0  0
 ESY  CONST_22  H34   C34  C33  C32   180.00   0.0  0
 ESY  CONST_23  H36   C36  C37  C32   180.00   0.0  0
 ESY  CONST_24  H37   C37  C32  C33   180.00   0.0  0
 ESY  CONST_25  H35   C35  C34  C33   180.00   0.0  0
 ESY  CONST_26  H33   C33  C34  C35   180.00   0.0  0
 ESY  CONST_27  C12   N11  C10  C9    180.00   0.0  0
 ESY  CONST_28  O39   C10  N11  C12     0.00   0.0  0
 ESY  CONST_29  C19   C18  N17  C16   180.00   0.0  0
 ESY  CONST_30  O28   C18  N17  C16     0.00   0.0  0
 ESY  CONST_31  HN11  N11  C10  C9      0.00   0.0  0
 ESY  CONST_32  HN17  N17  C18  C19     0.00   0.0  0
 ESY  Var_01    O6    C5   C4   C3     82.10  30.0  2
 ESY  Var_02    C33   C32  C31  O30    83.24  30.0  2
 ESY  Var_03    C32   C31  O30  C29  -175.43  30.0  3
 ESY  Var_04    N8    C7   O6   C5   -179.79  30.0  3
 ESY  Var_05    C9    N8   C7   O6   -176.55  30.0  2
 ESY  Var_06    C15   C14  C13  C12  -176.01  30.0  3
 ESY  Var_07    C16   C15  C14  C13  -177.92  30.0  3
 ESY  Var_08    N17   C16  C15  C14  -179.72  30.0  3
 ESY  Var_09    C18   N17  C16  C15  -176.42  30.0  3
 ESY  Var_10    O38   C29  O30  C31    -1.83  30.0  1
 ESY  Var_11    H25   C25  C24  C23  -176.26  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
 ESY  chir_01  C9   N8   C10  C40  positiv
 ESY  chir_02  C12  N11  C13  C29  negativ
 ESY  chir_03  C19  C18  C20  O27  negativ
 ESY  chir_04  C20  C19  C21  C23  negativ
 ESY  chir_05  C23  C20  C24  C26  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
 ESY  plan-1  C1    0.020
 ESY  plan-1  C2    0.020
 ESY  plan-1  C3    0.020
 ESY  plan-1  C4    0.020
 ESY  plan-1  C5    0.020
 ESY  plan-1  C42   0.020
 ESY  plan-1  C43   0.020
 ESY  plan-1  H1    0.020
 ESY  plan-1  H2    0.020
 ESY  plan-1  H3    0.020
 ESY  plan-1  H42   0.020
 ESY  plan-1  H43   0.020
 ESY  plan-2  C20   0.020
 ESY  plan-2  C21   0.020
 ESY  plan-2  O22   0.020
 ESY  plan-2  H21   0.020
 ESY  plan-3  C12   0.020
 ESY  plan-3  C29   0.020
 ESY  plan-3  O30   0.020
 ESY  plan-3  O38   0.020
 ESY  plan-4  C31   0.020
 ESY  plan-4  C32   0.020
 ESY  plan-4  C33   0.020
 ESY  plan-4  C34   0.020
 ESY  plan-4  C35   0.020
 ESY  plan-4  C36   0.020
 ESY  plan-4  C37   0.020
 ESY  plan-4  H33   0.020
 ESY  plan-4  H34   0.020
 ESY  plan-4  H35   0.020
 ESY  plan-4  H36   0.020
 ESY  plan-4  H37   0.020
 ESY  plan-5  C9    0.020
 ESY  plan-5  C10   0.020
 ESY  plan-5  N11   0.020
 ESY  plan-5  C12   0.020
 ESY  plan-5  O39   0.020
 ESY  plan-5  HN11  0.020
 ESY  plan-6  C16   0.020
 ESY  plan-6  N17   0.020
 ESY  plan-6  C18   0.020
 ESY  plan-6  C19   0.020
 ESY  plan-6  O28   0.020
 ESY  plan-6  HN17  0.020
 ESY  plan-7  O6    0.020
 ESY  plan-7  C7    0.020
 ESY  plan-7  N8    0.020
 ESY  plan-7  O41   0.020

