# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 18:02:22 2020
#   Inital geometry file: a 171 line input string
#   Ligand name: (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-methylphenyl)-2-oxidanyl-ethyl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@@H](N1Cc2ccc(cc2C1=O)c3nc(NC4CCOCC4)ncc3Cl)C(=O)N[C@H](CO)c5cccc(C)c5
#
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
 ESN  ESN  (2~{R})-2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-1-(3-methylphenyl)-2-oxidanyl-ethyl]propanamide  ligand  71  39  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ESN
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
 ESN  C1   C   CH3   0  -0.664    3.4496  -0.1907  -2.5809
 ESN  C2   C   CH1   0  -0.235    3.2848   0.9078  -1.5292
 ESN  C5   C   CR56  0   0.076    0.0350   2.4410  -0.7325
 ESN  C6   C   CR16  0  -0.305   -0.9566   3.3879  -0.5499
 ESN  C7   C   CR16  0  -0.267   -2.1928   2.9611  -0.0860
 ESN  C8   C   CR6   0   0.051   -2.4464   1.6111   0.1829
 ESN  C10  C   CR56  0  -0.051   -0.2161   1.1048  -0.4732
 ESN  C11  C   CR5   0   0.572    1.0059   0.3230  -0.7637
 ESN  C13  C   CR6   0   0.324   -3.7790   1.1528   0.6297
 ESN  C15  C   CR6   0   0.602   -5.4702  -0.3683   0.3693
 ESN  C19  C   CH2   0  -0.186   -9.6128  -2.1126  -0.7782
 ESN  C21  C   CH2   0  -0.184   -8.5576  -4.1504  -0.3250
 ESN  C22  C   CH2   0  -0.469   -7.1665  -3.5438  -0.4403
 ESN  C24  C   CR16  0   0.031   -5.7589   1.2290   1.9364
 ESN  C25  C   CR6   0  -0.204   -4.5108   1.7598   1.6532
 ESN  C27  C   C     0   0.581    4.0396   0.6349  -0.2186
 ESN  C31  C   CH2   0  -0.139    6.8003   1.3758   1.2713
 ESN  C35  C   CR16  0  -0.223    9.0462  -1.7179  -1.1172
 ESN  C36  C   CR16  0  -0.318    9.3061  -2.7755  -0.2555
 ESN  C37  C   CR6   0   0.120    8.5824  -2.9201   0.9237
 ESN  C38  C   CH3   0  -0.724    8.8633  -4.0464   1.8756
 ESN  C39  C   CR16  0  -0.369    7.5880  -1.9849   1.2057
 ESN  N3   N   NR5   0  -0.508    1.9077   1.2137  -1.2456
 ESN  C4   C   CH2   0  -0.278    1.4436   2.5864  -1.2047
 ESN  C9   C   CR16  0  -0.333   -1.4471   0.6644  -0.0260
 ESN  O12  O   O     0  -0.478    1.1655  -0.8761  -0.6165
 ESN  N14  N   N     0  -0.478   -4.2646   0.0895   0.0111
 ESN  N16  N   NH1   0  -0.667   -5.9044  -1.4717  -0.2596
 ESN  C17  C   CH1   0  -0.065   -7.2129  -2.0625  -0.0865
 ESN  C18  C   CH2   0  -0.456   -8.2902  -1.3758  -0.9262
 ESN  O20  O   O2    0  -0.483   -9.4998  -3.4751  -1.1284
 ESN  N23  N   N     0  -0.455   -6.2541   0.1863   1.3020
 ESN  CL1  CL  CL    0  -0.117   -3.9160   3.0729   2.6034
 ESN  O28  O   O     0  -0.478    3.5018   0.7500   0.8688
 ESN  N29  N   NH1   0  -0.647    5.3253   0.2819  -0.3779
 ESN  C30  C   CH1   0  -0.194    6.2333   0.0639   0.7349
 ESN  C33  C   CR6   0   0.172    7.3148  -0.9212   0.3532
 ESN  C34  C   CR16  0  -0.334    8.0620  -0.7892  -0.8164
 ESN  H44  H   HCH3  0   0.237    4.4825  -0.2567  -2.9203
 ESN  H43  H   HCH3  0   0.251    3.1488  -1.1663  -2.2093
 ESN  H42  H   HCH3  0   0.253    2.8454   0.0531  -3.4537
 ESN  H40  H   HCH1  0   0.303    3.7166   1.8222  -1.9487
 ESN  H47  H   HCR6  0   0.266   -0.7866   4.4349  -0.7637
 ESN  H48  H   HCR6  0   0.268   -2.9795   3.6920   0.0416
 ESN  H54  H   HCH2  0   0.199   -9.9719  -2.0136   0.2573
 ESN  H55  H   HCH2  0   0.239  -10.3719  -1.6768  -1.4295
 ESN  H57  H   HCH2  0   0.241   -8.5450  -5.1916  -0.6502
 ESN  H56  H   HCH2  0   0.200   -8.8742  -4.1387   0.7286
 ESN  H58  H   HCH2  0   0.250   -6.4829  -4.0764   0.2247
 ESN  H59  H   HCH2  0   0.232   -6.7956  -3.6719  -1.4628
 ESN  H60  H   HCR6  0   0.289   -6.3738   1.6738   2.7114
 ESN  H62  H   HCH2  0   0.212    5.9695   1.9795   1.6559
 ESN  H63  H   HCH2  0   0.207    7.4498   1.1396   2.1241
 ESN  H67  H   HCR6  0   0.248   10.0752  -3.4970  -0.5051
 ESN  H69  H   HCH3  0   0.249    9.4315  -3.6954   2.7396
 ESN  H68  H   HCH3  0   0.245    7.9422  -4.4882   2.2565
 ESN  H70  H   HCH3  0   0.244    9.4449  -4.8350   1.4001
 ESN  H71  H   HCR6  0   0.244    7.0050  -2.0905   2.1150
 ESN  H46  H   HCH2  0   0.279    1.5049   3.0550  -2.1910
 ESN  H45  H   HCH2  0   0.276    2.0421   3.1879  -0.5135
 ESN  H49  H   HCR6  0   0.261   -1.6308  -0.3855   0.1631
 ESN  H50  H   HNH1  0   0.392   -5.3234  -1.8138  -1.0092
 ESN  H51  H   HCH1  0   0.246   -7.4845  -1.9683   0.9686
 ESN  H52  H   HCH2  0   0.227   -7.9830  -1.3658  -1.9764
 ESN  H53  H   HCH2  0   0.243   -8.4184  -0.3376  -0.6115
 ESN  H61  H   HNH1  0   0.403    5.7158   0.3065  -1.3054
 ESN  H41  H   HCH1  0   0.278    5.6522  -0.3754   1.5479
 ESN  H64  H   HOH1  0   0.460    7.8122   2.8760   0.5853
 ESN  H65  H   HCR6  0   0.247    7.8928   0.0313  -1.5020
 ESN  O32  O   OH1   0  -0.662    7.4909   2.0373   0.2429
 ESN  H66  H   HCR6  0   0.254    9.6177  -1.6171  -2.0310

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
 ESN  O20  C21  single    1.410  0.020  1.410
 ESN  O20  C19  single    1.411  0.020  1.411
 ESN  C21  C22  single    1.522  0.020  1.522
 ESN  C22  C17  single    1.524  0.020  1.524
 ESN  C19  C18  single    1.521  0.020  1.521
 ESN  C18  C17  single    1.529  0.020  1.529
 ESN  C17  N16  single    1.446  0.020  1.446
 ESN  N16  C15  single    1.342  0.020  1.342
 ESN  C15  N14  aromatic  1.338  0.020  1.338
 ESN  C15  N23  aromatic  1.339  0.020  1.339
 ESN  N14  C13  aromatic  1.323  0.020  1.323
 ESN  N23  C24  aromatic  1.317  0.020  1.317
 ESN  C13  C8   single    1.478  0.020  1.478
 ESN  C13  C25  aromatic  1.397  0.020  1.397
 ESN  C24  C25  aromatic  1.386  0.020  1.386
 ESN  C8   C9   aromatic  1.392  0.020  1.392
 ESN  C8   C7   aromatic  1.400  0.020  1.400
 ESN  C9   C10  aromatic  1.382  0.020  1.382
 ESN  C25  CL1  single    1.727  0.020  1.727
 ESN  C7   C6   aromatic  1.388  0.020  1.388
 ESN  O12  C11  double    1.219  0.020  1.219
 ESN  C1   C2   single    1.530  0.020  1.530
 ESN  C10  C11  single    1.479  0.020  1.479
 ESN  C10  C5   aromatic  1.384  0.020  1.384
 ESN  C11  N3   single    1.356  0.020  1.356
 ESN  N3   C2   single    1.439  0.020  1.439
 ESN  N3   C4   single    1.450  0.020  1.450
 ESN  C6   C5   aromatic  1.383  0.020  1.383
 ESN  C5   C4   single    1.493  0.020  1.493
 ESN  C2   C27  single    1.537  0.020  1.537
 ESN  C27  N29  single    1.343  0.020  1.343
 ESN  C27  O28  double    1.219  0.020  1.219
 ESN  N29  C30  single    1.453  0.020  1.453
 ESN  O32  C31  single    1.404  0.020  1.404
 ESN  C38  C37  single    1.501  0.020  1.501
 ESN  C31  C30  single    1.527  0.020  1.527
 ESN  C39  C37  aromatic  1.394  0.020  1.394
 ESN  C39  C33  aromatic  1.390  0.020  1.390
 ESN  C30  C33  single    1.512  0.020  1.512
 ESN  C37  C36  aromatic  1.391  0.020  1.391
 ESN  C33  C34  aromatic  1.394  0.020  1.394
 ESN  C36  C35  aromatic  1.389  0.020  1.389
 ESN  C34  C35  aromatic  1.386  0.020  1.386
 ESN  C1   H44  single    0.970  0.020  1.090
 ESN  C1   H43  single    0.970  0.020  1.090
 ESN  C1   H42  single    0.970  0.020  1.090
 ESN  C2   H40  single    0.970  0.020  1.090
 ESN  C6   H47  single    0.930  0.020  1.080
 ESN  C7   H48  single    0.930  0.020  1.080
 ESN  C19  H54  single    0.970  0.020  1.090
 ESN  C19  H55  single    0.970  0.020  1.090
 ESN  C21  H57  single    0.970  0.020  1.090
 ESN  C21  H56  single    0.970  0.020  1.090
 ESN  C22  H58  single    0.970  0.020  1.090
 ESN  C22  H59  single    0.970  0.020  1.090
 ESN  C24  H60  single    0.930  0.020  1.080
 ESN  C31  H62  single    0.970  0.020  1.090
 ESN  C31  H63  single    0.970  0.020  1.090
 ESN  C35  H66  single    0.930  0.020  1.080
 ESN  C36  H67  single    0.930  0.020  1.080
 ESN  C38  H69  single    0.970  0.020  1.090
 ESN  C38  H68  single    0.970  0.020  1.090
 ESN  C38  H70  single    0.970  0.020  1.090
 ESN  C39  H71  single    0.930  0.020  1.080
 ESN  C4   H46  single    0.970  0.020  1.090
 ESN  C4   H45  single    0.970  0.020  1.090
 ESN  C9   H49  single    0.930  0.020  1.080
 ESN  N16  H50  single    0.860  0.020  1.020
 ESN  C17  H51  single    0.970  0.020  1.090
 ESN  C18  H52  single    0.970  0.020  1.090
 ESN  C18  H53  single    0.970  0.020  1.090
 ESN  N29  H61  single    0.860  0.020  1.020
 ESN  C30  H41  single    0.970  0.020  1.090
 ESN  O32  H64  single    0.850  0.020  0.980
 ESN  C34  H65  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
 ESN  H42  C1   H43  108.76  3.000
 ESN  H42  C1   H44  106.85  3.000
 ESN  H43  C1   H44  108.35  3.000
 ESN  H42  C1   C2   109.29  3.000
 ESN  H43  C1   C2   112.32  3.000
 ESN  H44  C1   C2   111.09  3.000
 ESN  H40  C2   N3   105.98  3.000
 ESN  H40  C2   C27  106.34  3.000
 ESN  N3   C2   C27  109.86  3.000
 ESN  H40  C2   C1   107.09  3.000
 ESN  C27  C2   C1   113.95  3.000
 ESN  N3   C2   C1   113.04  3.000
 ESN  C4   C5   C10  108.93  3.000
 ESN  C4   C5   C6   130.66  3.000
 ESN  C10  C5   C6   120.41  3.000
 ESN  H47  C6   C7   120.24  3.000
 ESN  H47  C6   C5   121.58  3.000
 ESN  C7   C6   C5   118.18  3.000
 ESN  H48  C7   C8   119.83  3.000
 ESN  H48  C7   C6   118.66  3.000
 ESN  C8   C7   C6   121.49  3.000
 ESN  C9   C8   C13  118.79  3.000
 ESN  C9   C8   C7   119.80  3.000
 ESN  C13  C8   C7   121.36  3.000
 ESN  C9   C10  C11  129.12  3.000
 ESN  C11  C10  C5   108.88  3.000
 ESN  C9   C10  C5   122.00  3.000
 ESN  O12  C11  N3   127.02  3.000
 ESN  N3   C11  C10  105.78  3.000
 ESN  O12  C11  C10  127.19  3.000
 ESN  N14  C13  C25  119.98  3.000
 ESN  C25  C13  C8   123.98  3.000
 ESN  N14  C13  C8   116.04  3.000
 ESN  N23  C15  N16  118.53  3.000
 ESN  N23  C15  N14  124.90  3.000
 ESN  N16  C15  N14  116.57  3.000
 ESN  H55  C19  H54  107.39  3.000
 ESN  H55  C19  O20  107.05  3.000
 ESN  H54  C19  O20  110.27  3.000
 ESN  H55  C19  C18  110.69  3.000
 ESN  H54  C19  C18  109.37  3.000
 ESN  O20  C19  C18  111.95  3.000
 ESN  H56  C21  H57  107.40  3.000
 ESN  H56  C21  O20  110.37  3.000
 ESN  H57  C21  O20  107.15  3.000
 ESN  H56  C21  C22  109.35  3.000
 ESN  H57  C21  C22  110.32  3.000
 ESN  O20  C21  C22  112.13  3.000
 ESN  H59  C22  H58  107.42  3.000
 ESN  H59  C22  C17  109.92  3.000
 ESN  H58  C22  C17  110.59  3.000
 ESN  H59  C22  C21  109.49  3.000
 ESN  H58  C22  C21  109.36  3.000
 ESN  C17  C22  C21  110.00  3.000
 ESN  H60  C24  N23  117.10  3.000
 ESN  H60  C24  C25  119.98  3.000
 ESN  N23  C24  C25  122.92  3.000
 ESN  CL1  C25  C24  119.29  3.000
 ESN  CL1  C25  C13  123.59  3.000
 ESN  C24  C25  C13  117.08  3.000
 ESN  N29  C27  O28  123.59  3.000
 ESN  O28  C27  C2   121.84  3.000
 ESN  N29  C27  C2   114.57  3.000
 ESN  H63  C31  H62  107.12  3.000
 ESN  H63  C31  O32  112.29  3.000
 ESN  H62  C31  O32  111.72  3.000
 ESN  H63  C31  C30  107.93  3.000
 ESN  H62  C31  C30  108.36  3.000
 ESN  O32  C31  C30  109.28  3.000
 ESN  H66  C35  C34  119.71  3.000
 ESN  H66  C35  C36  119.73  3.000
 ESN  C34  C35  C36  120.56  3.000
 ESN  H67  C36  C37  119.68  3.000
 ESN  H67  C36  C35  119.80  3.000
 ESN  C37  C36  C35  120.52  3.000
 ESN  C39  C37  C38  120.57  3.000
 ESN  C39  C37  C36  118.22  3.000
 ESN  C38  C37  C36  121.21  3.000
 ESN  H70  C38  H68  108.08  3.000
 ESN  H70  C38  H69  107.47  3.000
 ESN  H68  C38  H69  107.07  3.000
 ESN  H70  C38  C37  111.48  3.000
 ESN  H68  C38  C37  111.56  3.000
 ESN  H69  C38  C37  110.97  3.000
 ESN  H71  C39  C33  118.85  3.000
 ESN  H71  C39  C37  119.17  3.000
 ESN  C33  C39  C37  121.97  3.000
 ESN  C4   N3   C11  113.52  3.000
 ESN  C4   N3   C2   120.89  3.000
 ESN  C11  N3   C2   124.53  3.000
 ESN  H45  C4   H46  107.66  3.000
 ESN  H45  C4   N3   111.30  3.000
 ESN  H46  C4   N3   111.25  3.000
 ESN  H45  C4   C5   111.70  3.000
 ESN  H46  C4   C5   112.32  3.000
 ESN  N3   C4   C5   102.64  3.000
 ESN  H49  C9   C10  121.12  3.000
 ESN  H49  C9   C8   120.76  3.000
 ESN  C10  C9   C8   118.12  3.000
 ESN  C15  N14  C13  118.73  3.000
 ESN  H50  N16  C17  118.16  3.000
 ESN  H50  N16  C15  116.15  3.000
 ESN  C17  N16  C15  124.92  3.000
 ESN  H51  C17  C18  108.43  3.000
 ESN  H51  C17  N16  107.76  3.000
 ESN  C18  C17  N16  112.85  3.000
 ESN  H51  C17  C22  108.38  3.000
 ESN  N16  C17  C22  109.99  3.000
 ESN  C18  C17  C22  109.31  3.000
 ESN  H53  C18  H52  107.50  3.000
 ESN  H53  C18  C17  110.57  3.000
 ESN  H52  C18  C17  109.47  3.000
 ESN  H53  C18  C19  109.28  3.000
 ESN  H52  C18  C19  110.00  3.000
 ESN  C17  C18  C19  109.98  3.000
 ESN  C21  O20  C19  111.98  3.000
 ESN  C24  N23  C15  116.32  3.000
 ESN  H61  N29  C30  117.84  3.000
 ESN  H61  N29  C27  118.32  3.000
 ESN  C30  N29  C27  123.16  3.000
 ESN  H41  C30  C33  107.86  3.000
 ESN  H41  C30  N29  107.35  3.000
 ESN  C33  C30  N29  110.58  3.000
 ESN  H41  C30  C31  106.37  3.000
 ESN  C33  C30  C31  112.52  3.000
 ESN  N29  C30  C31  111.86  3.000
 ESN  C34  C33  C30  122.25  3.000
 ESN  C34  C33  C39  118.78  3.000
 ESN  C30  C33  C39  118.97  3.000
 ESN  H65  C34  C33  121.28  3.000
 ESN  H65  C34  C35  118.78  3.000
 ESN  C33  C34  C35  119.94  3.000
 ESN  H64  O32  C31  108.33  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
 ESN  CONST_01  C8   C9   C10  C5     0.00   0.0  0
 ESN  CONST_02  C8   C7   C6   C5     0.00   0.0  0
 ESN  CONST_03  C13  C8   C7   C6   180.00   0.0  0
 ESN  CONST_04  C9   C8   C7   C6     0.00   0.0  0
 ESN  CONST_05  C9   C10  C5   C6     0.00   0.0  0
 ESN  CONST_08  C10  C9   C8   C7     0.00   0.0  0
 ESN  CONST_09  C10  C5   C6   C7     0.00   0.0  0
 ESN  CONST_10  C15  N14  C13  C8   180.00   0.0  0
 ESN  CONST_11  C24  C25  C13  C8   180.00   0.0  0
 ESN  CONST_12  C13  C8   C9   C10  180.00   0.0  0
 ESN  CONST_13  N23  C15  N14  C13    0.00   0.0  0
 ESN  CONST_14  N23  C24  C25  C13    0.00   0.0  0
 ESN  CONST_15  C25  C13  N14  C15    0.00   0.0  0
 ESN  CONST_16  C25  C24  N23  C15    0.00   0.0  0
 ESN  CONST_17  N14  C15  N23  C24    0.00   0.0  0
 ESN  CONST_18  N14  C13  C25  C24    0.00   0.0  0
 ESN  CONST_20  C39  C37  C36  C35    0.00   0.0  0
 ESN  CONST_21  C39  C33  C34  C35    0.00   0.0  0
 ESN  CONST_22  C33  C39  C37  C36    0.00   0.0  0
 ESN  CONST_23  C33  C34  C35  C36    0.00   0.0  0
 ESN  CONST_24  C34  C33  C39  C37    0.00   0.0  0
 ESN  CONST_25  C34  C35  C36  C37    0.00   0.0  0
 ESN  CONST_27  C4   N3   C11  C10    0.00   0.0  0
 ESN  CONST_28  CL1  C25  C13  C8     0.00   0.0  0
 ESN  CONST_29  N16  C15  N14  C13  180.00   0.0  0
 ESN  CONST_30  N16  C15  N23  C24  180.00   0.0  0
 ESN  CONST_31  C38  C37  C36  C35  180.00   0.0  0
 ESN  CONST_32  C30  C33  C34  C35  180.00   0.0  0
 ESN  CONST_33  C30  C33  C39  C37  180.00   0.0  0
 ESN  CONST_34  C33  C39  C37  C38  180.00   0.0  0
 ESN  CONST_35  CL1  C25  C13  N14  180.00   0.0  0
 ESN  CONST_36  CL1  C25  C24  N23  180.00   0.0  0
 ESN  CONST_37  C17  N16  C15  N14  180.00   0.0  0
 ESN  CONST_38  N23  C15  N16  C17    0.00   0.0  0
 ESN  CONST_39  C10  C11  N3   C2   180.00   0.0  0
 ESN  CONST_40  O12  C11  N3   C4   180.00   0.0  0
 ESN  CONST_41  H49  C9   C10  C5   180.00   0.0  0
 ESN  CONST_42  H48  C7   C6   C5   180.00   0.0  0
 ESN  CONST_43  H47  C6   C7   C8   180.00   0.0  0
 ESN  CONST_44  H60  C24  C25  C13  180.00   0.0  0
 ESN  CONST_45  H71  C39  C37  C36  180.00   0.0  0
 ESN  CONST_46  H65  C34  C35  C36  180.00   0.0  0
 ESN  CONST_47  H66  C35  C36  C37  180.00   0.0  0
 ESN  CONST_48  H67  C36  C37  C39  180.00   0.0  0
 ESN  CONST_49  O12  C11  N3   C2     0.00   0.0  0
 ESN  CONST_50  H50  N16  C15  N14    0.00   0.0  0
 ESN  CONST_51  C30  N29  C27  C2   180.00   0.0  0
 ESN  CONST_52  C30  N29  C27  O28    0.00   0.0  0
 ESN  CONST_53  H61  N29  C27  C2     0.00   0.0  0
 ESN  Var_01    C22  C21  O20  C19  -59.67  30.0  1
 ESN  Var_02    C18  C19  O20  C21   59.73  30.0  1
 ESN  Var_03    O20  C21  C22  C17   56.35  30.0  1
 ESN  Var_04    O20  C19  C18  C17  -56.47  30.0  1
 ESN  Var_05    H46  C4   C5   C6   -57.06  30.0  1
 ESN  Var_06    H69  C38  C37  C36  103.10  30.0  2

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
 ESN  chir_01  C2   C1   N3   C27  negativ
 ESN  chir_02  C17  C22  C18  N16  positiv
 ESN  chir_03  C30  N29  C31  C33  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
 ESN  plan-1  C8   0.020
 ESN  plan-1  C13  0.020
 ESN  plan-1  C15  0.020
 ESN  plan-1  C24  0.020
 ESN  plan-1  C25  0.020
 ESN  plan-1  N14  0.020
 ESN  plan-1  N16  0.020
 ESN  plan-1  N23  0.020
 ESN  plan-1  CL1  0.020
 ESN  plan-1  H60  0.020
 ESN  plan-2  C35  0.020
 ESN  plan-2  C36  0.020
 ESN  plan-2  C37  0.020
 ESN  plan-2  C38  0.020
 ESN  plan-2  C39  0.020
 ESN  plan-2  C30  0.020
 ESN  plan-2  C33  0.020
 ESN  plan-2  C34  0.020
 ESN  plan-2  H67  0.020
 ESN  plan-2  H71  0.020
 ESN  plan-2  H65  0.020
 ESN  plan-2  H66  0.020
 ESN  plan-3  C2   0.020
 ESN  plan-3  C27  0.020
 ESN  plan-3  O28  0.020
 ESN  plan-3  N29  0.020
 ESN  plan-3  C30  0.020
 ESN  plan-3  H61  0.020
 ESN  plan-4  C15  0.020
 ESN  plan-4  N16  0.020
 ESN  plan-4  C17  0.020
 ESN  plan-4  H50  0.020
 ESN  plan-5  C2   0.020
 ESN  plan-5  C5   0.020
 ESN  plan-5  C6   0.020
 ESN  plan-5  C7   0.020
 ESN  plan-5  C8   0.020
 ESN  plan-5  C10  0.020
 ESN  plan-5  C11  0.020
 ESN  plan-5  C13  0.020
 ESN  plan-5  N3   0.020
 ESN  plan-5  C4   0.020
 ESN  plan-5  C9   0.020
 ESN  plan-5  O12  0.020
 ESN  plan-5  H47  0.020
 ESN  plan-5  H48  0.020
 ESN  plan-5  H49  0.020

