# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Wed Jul  8 19:27:03 2020
#   Inital geometry file: a 173 line input string
#   Ligand name: 3-{(1S)-2-(tert-butylamino)-1-[{4-[(4-chlorobenzyl)oxy]benzyl}(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)NC(=O)[C@@H](N(Cc1ccc(OCc2ccc(Cl)cc2)cc1)C=O)c3c([nH]c4cc(Cl)ccc34)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
 Y30  Y30  '3-{(1S)-2-(tert-butylamino)-1-[{4-[(4-chlorobenzyl)oxy]benzyl}(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid'  ligand  68  40  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Y30
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
 Y30  OAE  O   O      0  -0.559  -3.2781   2.5478  -2.0899
 Y30  CBA  C   C      0   0.388  -2.3093   1.8264  -2.3831
 Y30  OAG  O   OC    -1  -0.596  -1.7013   1.7669  -3.4694
 Y30  CBH  C   CR5    0   0.131  -1.8177   0.8874  -1.3147
 Y30  NAY  N   NR15   0  -0.720  -0.8326  -0.0018  -1.6324
 Y30  CBJ  C   CR56   0   0.365  -0.5451  -0.7911  -0.5681
 Y30  CAU  C   CR16   0  -0.260   0.3923  -1.8136  -0.4326
 Y30  CBD  C   CR6    0  -0.068   0.4316  -2.4456   0.7895
 Y30  CLI  CL  CL     0  -0.137   1.5797  -3.7332   1.0331
 Y30  CAQ  C   CR16   0  -0.219  -0.4146  -2.1015   1.8527
 Y30  CAT  C   CR16   0  -0.354  -1.3258  -1.0792   1.7008
 Y30  CBK  C   CR56   0   0.086  -1.4014  -0.3988   0.4819
 Y30  CBI  C   CR5    0  -0.005  -2.1917   0.6909  -0.0024
 Y30  CA   C   CH1    0  -0.300  -3.0973   1.4996   0.8828
 Y30  C    C   C      0   0.581  -4.5962   1.5257   0.5221
 Y30  NAX  N   NH1    0  -0.652  -4.9910   0.5278  -0.2704
 Y30  CBN  C   CT     0   0.094  -6.3474   0.3121  -0.7863
 Y30  CAA  C   CH3    0  -0.641  -7.3161   0.0014   0.3539
 Y30  CAC  C   CH3    0  -0.641  -6.8200   1.5256  -1.5893
 Y30  CAB  C   CH3    0  -0.680  -6.2552  -0.8971  -1.7157
 Y30  O    O   O      0  -0.499  -5.3405   2.3382   1.0510
 Y30  N    N   NT     0  -0.415  -2.5797   2.8261   1.1940
 Y30  CAJ  C   C1     0   0.256  -2.9590   3.9376   0.5336
 Y30  OAD  O   O      0  -0.511  -2.4965   5.0517   0.7325
 Y30  CAW  C   CH2    0  -0.387  -1.5493   2.9005   2.2154
 Y30  CBF  C   CR6    0   0.090  -0.2330   2.3022   1.7855
 Y30  CAP  C   CR16   0  -0.256   0.3154   2.5784   0.5330
 Y30  CAS  C   CR16   0  -0.324   1.4697   1.9548   0.1079
 Y30  CAO  C   CR16   0  -0.287   0.4437   1.4215   2.6104
 Y30  CAR  C   CR16   0  -0.351   1.6167   0.7919   2.2066
 Y30  CBG  C   CR6    0   0.380   2.1223   1.0398   0.9384
 Y30  OAZ  O   O2     0  -0.474   3.2268   0.4525   0.4251
 Y30  CAV  C   CH2    0  -0.267   3.9106  -0.4983   1.2247
 Y30  CBE  C   CR6    0   0.113   5.0750  -0.9981   0.4254
 Y30  CAM  C   CR16   0  -0.295   6.2806  -0.3036   0.4263
 Y30  CAN  C   CR16   0  -0.295   4.9608  -2.1419  -0.3567
 Y30  CAL  C   CR16   0  -0.198   6.0257  -2.5940  -1.1220
 Y30  CBC  C   CR6    0  -0.049   7.2156  -1.8839  -1.1017
 Y30  CLH  CL  CL     0  -0.127   8.5548  -2.4408  -2.0506
 Y30  CAK  C   CR16   0  -0.198   7.3567  -0.7393  -0.3317
 Y30  H2   H   HNR5   0   0.395  -0.4041  -0.0345  -2.5435
 Y30  H3   H   HCR6   0   0.273   1.0513  -2.0942  -1.2434
 Y30  H4   H   HCR6   0   0.264  -0.3437  -2.6345   2.7908
 Y30  H5   H   HCR6   0   0.249  -1.9662  -0.8123   2.5327
 Y30  H6   H   HNH1   0   0.406  -4.2531   0.0048  -0.7174
 Y30  H7   H   HCH3   0   0.239  -7.4062   0.8354   1.0472
 Y30  H8   H   HCH3   0   0.224  -8.3083  -0.2084  -0.0486
 Y30  H9   H   HCH3   0   0.225  -6.9883  -0.8775   0.9112
 Y30  H10  H   HCH3   0   0.231  -6.1100   1.7543  -2.3847
 Y30  H11  H   HCH3   0   0.221  -7.7898   1.3168  -2.0435
 Y30  H12  H   HCH3   0   0.236  -6.9235   2.4091  -0.9623
 Y30  H13  H   HCH3   0   0.237  -5.8944  -1.7800  -1.1845
 Y30  H14  H   HCH3   0   0.241  -7.2363  -1.1316  -2.1276
 Y30  H15  H   HCH3   0   0.235  -5.5807  -0.7002  -2.5517
 Y30  H16  H   HCR6   0   0.245  -0.1834   3.2665  -0.1386
 Y30  H17  H   HCR6   0   0.249   1.8670   2.1555  -0.8794
 Y30  H18  H   HCR6   0   0.246   0.0383   1.1826   3.5867
 Y30  H19  H   HCR6   0   0.267   2.0894   0.0938   2.8830
 Y30  H20  H   HCH2   0   0.239   4.2577  -0.0374   2.1558
 Y30  H21  H   HCH2   0   0.233   3.2452  -1.3266   1.4909
 Y30  H22  H   HCR6   0   0.266   6.3897   0.5873   1.0326
 Y30  H23  H   HCR6   0   0.251   4.0326  -2.7004  -0.3662
 Y30  H24  H   HCR6   0   0.282   5.9277  -3.4880  -1.7225
 Y30  H25  H   HCR6   0   0.281   8.2915  -0.1956  -0.3180
 Y30  H26  H   HCH1   0   0.292  -3.1089   0.9727   1.8459
 Y30  H27  H   H      0   0.225  -3.7296   3.7613  -0.2150
 Y30  H28  H   HCH2   0   0.272  -1.4294   3.9487   2.4882
 Y30  H29  H   HCH2   0   0.258  -1.9075   2.3801   3.1079

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
 Y30  CLH  CBC  single    1.733  0.020  1.733
 Y30  CBC  CAL  aromatic  1.386  0.020  1.386
 Y30  CBC  CAK  aromatic  1.387  0.020  1.387
 Y30  CAL  CAN  aromatic  1.387  0.020  1.387
 Y30  CAK  CAM  aromatic  1.386  0.020  1.386
 Y30  CAN  CBE  aromatic  1.390  0.020  1.390
 Y30  CAM  CBE  aromatic  1.391  0.020  1.391
 Y30  CBE  CAV  single    1.498  0.020  1.498
 Y30  CAV  OAZ  single    1.418  0.020  1.418
 Y30  OAZ  CBG  single    1.352  0.020  1.352
 Y30  CBG  CAS  aromatic  1.397  0.020  1.397
 Y30  CBG  CAR  aromatic  1.388  0.020  1.388
 Y30  CLI  CBD  single    1.742  0.020  1.742
 Y30  CAS  CAP  aromatic  1.379  0.020  1.379
 Y30  CAR  CAO  aromatic  1.391  0.020  1.391
 Y30  CAU  CBD  aromatic  1.376  0.020  1.376
 Y30  CAU  CBJ  aromatic  1.394  0.020  1.394
 Y30  CBD  CAQ  aromatic  1.402  0.020  1.402
 Y30  NAY  CBJ  aromatic  1.356  0.020  1.356
 Y30  NAY  CBH  aromatic  1.365  0.020  1.365
 Y30  CBJ  CBK  aromatic  1.411  0.020  1.411
 Y30  CAP  CBF  aromatic  1.395  0.020  1.395
 Y30  CAO  CBF  aromatic  1.383  0.020  1.383
 Y30  OAE  CBA  deloc     1.243  0.020  1.243
 Y30  CAQ  CAT  aromatic  1.378  0.020  1.378
 Y30  CBF  CAW  single    1.508  0.020  1.508
 Y30  CBH  CBA  single    1.505  0.020  1.505
 Y30  CBH  CBI  aromatic  1.379  0.020  1.379
 Y30  CBK  CAT  aromatic  1.398  0.020  1.398
 Y30  CBK  CBI  aromatic  1.431  0.020  1.431
 Y30  CBA  OAG  deloc     1.246  0.020  1.246
 Y30  CBI  CA   single    1.503  0.020  1.503
 Y30  CAW  N    single    1.453  0.020  1.453
 Y30  CA   N    single    1.458  0.020  1.458
 Y30  CA   C    single    1.542  0.020  1.542
 Y30  N    CAJ  single    1.347  0.020  1.347
 Y30  CAJ  OAD  double    1.223  0.020  1.223
 Y30  C    NAX  single    1.334  0.020  1.334
 Y30  C    O    double    1.222  0.020  1.222
 Y30  NAX  CBN  single    1.467  0.020  1.467
 Y30  CAA  CBN  single    1.528  0.020  1.528
 Y30  CBN  CAC  single    1.530  0.020  1.530
 Y30  CBN  CAB  single    1.528  0.020  1.528
 Y30  NAY  H2   single    0.860  0.020  1.020
 Y30  CAU  H3   single    0.930  0.020  1.080
 Y30  CAQ  H4   single    0.930  0.020  1.080
 Y30  CAT  H5   single    0.930  0.020  1.080
 Y30  NAX  H6   single    0.860  0.020  1.020
 Y30  CAA  H7   single    0.970  0.020  1.090
 Y30  CAA  H8   single    0.970  0.020  1.090
 Y30  CAA  H9   single    0.970  0.020  1.090
 Y30  CAC  H10  single    0.970  0.020  1.090
 Y30  CAC  H11  single    0.970  0.020  1.090
 Y30  CAC  H12  single    0.970  0.020  1.090
 Y30  CAB  H13  single    0.970  0.020  1.090
 Y30  CAB  H14  single    0.970  0.020  1.090
 Y30  CAB  H15  single    0.970  0.020  1.090
 Y30  CAP  H16  single    0.930  0.020  1.080
 Y30  CAS  H17  single    0.930  0.020  1.080
 Y30  CAO  H18  single    0.930  0.020  1.080
 Y30  CAR  H19  single    0.930  0.020  1.080
 Y30  CAV  H20  single    0.970  0.020  1.090
 Y30  CAV  H21  single    0.970  0.020  1.090
 Y30  CAM  H22  single    0.930  0.020  1.080
 Y30  CAN  H23  single    0.930  0.020  1.080
 Y30  CAL  H24  single    0.930  0.020  1.080
 Y30  CAK  H25  single    0.930  0.020  1.080
 Y30  CA   H26  single    0.970  0.020  1.090
 Y30  CAJ  H27  single    0.930  0.020  1.080
 Y30  CAW  H28  single    0.970  0.020  1.090
 Y30  CAW  H29  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
 Y30  CBH  CBA  OAG  115.45  3.000
 Y30  OAG  CBA  OAE  127.84  3.000
 Y30  CBH  CBA  OAE  116.70  3.000
 Y30  CBI  CBH  NAY  108.94  3.000
 Y30  CBI  CBH  CBA  132.54  3.000
 Y30  NAY  CBH  CBA  118.49  3.000
 Y30  H2   NAY  CBJ  126.93  3.000
 Y30  H2   NAY  CBH  122.60  3.000
 Y30  CBJ  NAY  CBH  110.47  3.000
 Y30  CBK  CBJ  CAU  122.68  3.000
 Y30  CBK  CBJ  NAY  107.08  3.000
 Y30  CAU  CBJ  NAY  130.24  3.000
 Y30  H3   CAU  CBD  121.93  3.000
 Y30  H3   CAU  CBJ  121.81  3.000
 Y30  CBD  CAU  CBJ  116.25  3.000
 Y30  CAQ  CBD  CLI  118.24  3.000
 Y30  CAQ  CBD  CAU  122.93  3.000
 Y30  CLI  CBD  CAU  118.84  3.000
 Y30  H4   CAQ  CAT  120.31  3.000
 Y30  H4   CAQ  CBD  119.84  3.000
 Y30  CAT  CAQ  CBD  119.85  3.000
 Y30  H5   CAT  CBK  121.18  3.000
 Y30  H5   CAT  CAQ  119.29  3.000
 Y30  CBK  CAT  CAQ  119.54  3.000
 Y30  CBI  CBK  CAT  134.09  3.000
 Y30  CBI  CBK  CBJ  107.17  3.000
 Y30  CAT  CBK  CBJ  118.74  3.000
 Y30  CA   CBI  CBK  122.93  3.000
 Y30  CA   CBI  CBH  130.35  3.000
 Y30  CBK  CBI  CBH  106.32  3.000
 Y30  H26  CA   N    104.67  3.000
 Y30  H26  CA   C    101.72  3.000
 Y30  N    CA   C    112.32  3.000
 Y30  H26  CA   CBI  105.36  3.000
 Y30  C    CA   CBI  117.21  3.000
 Y30  N    CA   CBI  113.68  3.000
 Y30  O    C    NAX  125.03  3.000
 Y30  O    C    CA   120.13  3.000
 Y30  NAX  C    CA   114.46  3.000
 Y30  H6   NAX  CBN  116.38  3.000
 Y30  H6   NAX  C    115.75  3.000
 Y30  CBN  NAX  C    126.33  3.000
 Y30  CAB  CBN  CAC  109.09  3.000
 Y30  CAB  CBN  CAA  109.34  3.000
 Y30  CAC  CBN  CAA  110.93  3.000
 Y30  CAB  CBN  NAX  105.93  3.000
 Y30  CAC  CBN  NAX  110.71  3.000
 Y30  CAA  CBN  NAX  110.71  3.000
 Y30  H9   CAA  H8   107.86  3.000
 Y30  H9   CAA  H7   108.47  3.000
 Y30  H8   CAA  H7   107.88  3.000
 Y30  H9   CAA  CBN  110.76  3.000
 Y30  H8   CAA  CBN  109.90  3.000
 Y30  H7   CAA  CBN  111.84  3.000
 Y30  H12  CAC  H11  108.10  3.000
 Y30  H12  CAC  H10  108.17  3.000
 Y30  H11  CAC  H10  108.37  3.000
 Y30  H12  CAC  CBN  111.77  3.000
 Y30  H11  CAC  CBN  109.95  3.000
 Y30  H10  CAC  CBN  110.37  3.000
 Y30  H15  CAB  H14  107.79  3.000
 Y30  H15  CAB  H13  108.31  3.000
 Y30  H14  CAB  H13  107.91  3.000
 Y30  H15  CAB  CBN  111.11  3.000
 Y30  H14  CAB  CBN  110.24  3.000
 Y30  H13  CAB  CBN  111.35  3.000
 Y30  CAW  N    CAJ  120.14  3.000
 Y30  CAJ  N    CA   123.10  3.000
 Y30  CAW  N    CA   116.66  3.000
 Y30  H27  CAJ  OAD  121.82  3.000
 Y30  H27  CAJ  N    113.75  3.000
 Y30  OAD  CAJ  N    124.43  3.000
 Y30  H29  CAW  H28  106.83  3.000
 Y30  H29  CAW  CBF  109.25  3.000
 Y30  H28  CAW  CBF  110.91  3.000
 Y30  H29  CAW  N    108.49  3.000
 Y30  H28  CAW  N    107.65  3.000
 Y30  CBF  CAW  N    113.47  3.000
 Y30  CAO  CBF  CAP  117.98  3.000
 Y30  CAO  CBF  CAW  120.62  3.000
 Y30  CAP  CBF  CAW  121.36  3.000
 Y30  H16  CAP  CAS  118.78  3.000
 Y30  H16  CAP  CBF  120.10  3.000
 Y30  CAS  CAP  CBF  121.08  3.000
 Y30  H17  CAS  CBG  119.46  3.000
 Y30  H17  CAS  CAP  120.28  3.000
 Y30  CBG  CAS  CAP  120.25  3.000
 Y30  H18  CAO  CAR  118.49  3.000
 Y30  H18  CAO  CBF  119.64  3.000
 Y30  CAR  CAO  CBF  121.84  3.000
 Y30  H19  CAR  CBG  121.87  3.000
 Y30  H19  CAR  CAO  118.65  3.000
 Y30  CBG  CAR  CAO  119.45  3.000
 Y30  OAZ  CBG  CAR  124.54  3.000
 Y30  CAR  CBG  CAS  119.34  3.000
 Y30  OAZ  CBG  CAS  116.12  3.000
 Y30  CAV  OAZ  CBG  118.11  3.000
 Y30  H21  CAV  H20  107.70  3.000
 Y30  H21  CAV  CBE  110.46  3.000
 Y30  H20  CAV  CBE  110.34  3.000
 Y30  H21  CAV  OAZ  110.56  3.000
 Y30  H20  CAV  OAZ  110.48  3.000
 Y30  CBE  CAV  OAZ  107.32  3.000
 Y30  CAN  CBE  CAM  118.83  3.000
 Y30  CAM  CBE  CAV  120.44  3.000
 Y30  CAN  CBE  CAV  120.71  3.000
 Y30  H22  CAM  CAK  119.10  3.000
 Y30  H22  CAM  CBE  119.88  3.000
 Y30  CAK  CAM  CBE  121.02  3.000
 Y30  H23  CAN  CAL  119.01  3.000
 Y30  H23  CAN  CBE  119.96  3.000
 Y30  CAL  CAN  CBE  121.02  3.000
 Y30  H24  CAL  CBC  120.64  3.000
 Y30  H24  CAL  CAN  120.41  3.000
 Y30  CBC  CAL  CAN  118.95  3.000
 Y30  CAK  CBC  CLH  119.38  3.000
 Y30  CAK  CBC  CAL  121.23  3.000
 Y30  CLH  CBC  CAL  119.39  3.000
 Y30  H25  CAK  CBC  120.66  3.000
 Y30  H25  CAK  CAM  120.40  3.000
 Y30  CBC  CAK  CAM  118.94  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
 Y30  CONST_01  CAU  CBJ  NAY  CBH  180.00   0.0  0
 Y30  CONST_02  CBK  CBJ  NAY  CBH    0.00   0.0  0
 Y30  CONST_03  CBJ  CBK  CBI  CBH    0.00   0.0  0
 Y30  CONST_04  CAT  CBK  CBI  CBH  180.00   0.0  0
 Y30  CONST_05  CBD  CAU  CBJ  NAY  180.00   0.0  0
 Y30  CONST_06  CAT  CBK  CBJ  NAY  180.00   0.0  0
 Y30  CONST_07  CBI  CBK  CBJ  NAY    0.00   0.0  0
 Y30  CONST_08  CBK  CBI  CBH  NAY    0.00   0.0  0
 Y30  CONST_09  CAQ  CBD  CAU  CBJ    0.00   0.0  0
 Y30  CONST_10  CBI  CBH  NAY  CBJ    0.00   0.0  0
 Y30  CONST_11  CAQ  CAT  CBK  CBJ    0.00   0.0  0
 Y30  CONST_12  CAT  CAQ  CBD  CAU    0.00   0.0  0
 Y30  CONST_13  CAT  CBK  CBJ  CAU    0.00   0.0  0
 Y30  CONST_14  CBI  CBK  CBJ  CAU  180.00   0.0  0
 Y30  CONST_15  CBK  CBJ  CAU  CBD    0.00   0.0  0
 Y30  CONST_16  CBK  CAT  CAQ  CBD    0.00   0.0  0
 Y30  CONST_17  CBI  CBK  CAT  CAQ  180.00   0.0  0
 Y30  CONST_18  CBG  CAS  CAP  CBF    0.00   0.0  0
 Y30  CONST_19  CBG  CAR  CAO  CBF    0.00   0.0  0
 Y30  CONST_20  CAR  CBG  CAS  CAP    0.00   0.0  0
 Y30  CONST_21  CAR  CAO  CBF  CAP    0.00   0.0  0
 Y30  CONST_22  CAO  CAR  CBG  CAS    0.00   0.0  0
 Y30  CONST_23  CAO  CBF  CAP  CAS    0.00   0.0  0
 Y30  CONST_24  CBC  CAL  CAN  CBE    0.00   0.0  0
 Y30  CONST_25  CBC  CAK  CAM  CBE    0.00   0.0  0
 Y30  CONST_26  CAL  CBC  CAK  CAM    0.00   0.0  0
 Y30  CONST_27  CAL  CAN  CBE  CAM    0.00   0.0  0
 Y30  CONST_28  CAK  CBC  CAL  CAN    0.00   0.0  0
 Y30  CONST_29  CAK  CAM  CBE  CAN    0.00   0.0  0
 Y30  CONST_30  CBJ  NAY  CBH  CBA  180.00   0.0  0
 Y30  CONST_31  CBK  CBI  CBH  CBA  180.00   0.0  0
 Y30  CONST_32  CA   CBI  CBH  NAY  180.00   0.0  0
 Y30  CONST_33  CLI  CBD  CAU  CBJ  180.00   0.0  0
 Y30  CONST_34  CA   CBI  CBK  CBJ  180.00   0.0  0
 Y30  CONST_35  CAT  CAQ  CBD  CLI  180.00   0.0  0
 Y30  CONST_36  CA   CBI  CBK  CAT    0.00   0.0  0
 Y30  CONST_37  CAS  CAP  CBF  CAW  180.00   0.0  0
 Y30  CONST_38  CAR  CAO  CBF  CAW  180.00   0.0  0
 Y30  CONST_39  OAZ  CBG  CAS  CAP  180.00   0.0  0
 Y30  CONST_40  OAZ  CBG  CAR  CAO  180.00   0.0  0
 Y30  CONST_41  CAL  CAN  CBE  CAV  180.00   0.0  0
 Y30  CONST_42  CAK  CAM  CBE  CAV  180.00   0.0  0
 Y30  CONST_43  CLH  CBC  CAK  CAM  180.00   0.0  0
 Y30  CONST_44  CLH  CBC  CAL  CAN  180.00   0.0  0
 Y30  CONST_45  H3   CAU  CBJ  NAY    0.00   0.0  0
 Y30  CONST_46  H5   CAT  CBK  CBJ  180.00   0.0  0
 Y30  CONST_47  H4   CAQ  CBD  CAU  180.00   0.0  0
 Y30  CONST_48  H2   NAY  CBJ  CAU    0.00   0.0  0
 Y30  CONST_49  H17  CAS  CAP  CBF  180.00   0.0  0
 Y30  CONST_50  H19  CAR  CAO  CBF  180.00   0.0  0
 Y30  CONST_51  H18  CAO  CBF  CAP  180.00   0.0  0
 Y30  CONST_52  H16  CAP  CBF  CAO  180.00   0.0  0
 Y30  CONST_53  H24  CAL  CAN  CBE  180.00   0.0  0
 Y30  CONST_54  H25  CAK  CAM  CBE  180.00   0.0  0
 Y30  CONST_55  H23  CAN  CBE  CAM  180.00   0.0  0
 Y30  CONST_56  H22  CAM  CBE  CAN  180.00   0.0  0
 Y30  CONST_57  OAD  CAJ  N    CA   180.00   0.0  0
 Y30  CONST_58  CBN  NAX  C    CA   180.00   0.0  0
 Y30  CONST_59  O    C    NAX  CBN    0.00   0.0  0
 Y30  CONST_60  CAW  N    CAJ  OAD    0.00   0.0  0
 Y30  CONST_61  H6   NAX  C    CA     0.00   0.0  0
 Y30  Var_01    NAY  CBH  CBA  OAE  174.43  30.0  2
 Y30  Var_02    CAP  CBF  CAW  N     45.44  30.0  2
 Y30  Var_03    CBE  CAV  OAZ  CBG  179.53  30.0  1
 Y30  Var_04    CAN  CBE  CAV  OAZ  -92.99  30.0  2
 Y30  Var_05    CBF  CAW  N    CA    69.24  30.0  2
 Y30  Var_06    CAA  CBN  NAX  C    -65.46  30.0  3
 Y30  Var_07    H7   CAA  CBN  NAX   63.19  30.0  3
 Y30  Var_08    H10  CAC  CBN  NAX   55.29  30.0  3
 Y30  Var_09    H13  CAB  CBN  NAX   59.27  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
 Y30  chir_01  CA  CBI  N  C  negativ

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
 Y30  plan-1  CAW  0.020
 Y30  plan-1  CBF  0.020
 Y30  plan-1  CAP  0.020
 Y30  plan-1  CAS  0.020
 Y30  plan-1  CAO  0.020
 Y30  plan-1  CAR  0.020
 Y30  plan-1  CBG  0.020
 Y30  plan-1  OAZ  0.020
 Y30  plan-1  H16  0.020
 Y30  plan-1  H17  0.020
 Y30  plan-1  H18  0.020
 Y30  plan-1  H19  0.020
 Y30  plan-2  CAV  0.020
 Y30  plan-2  CBE  0.020
 Y30  plan-2  CAM  0.020
 Y30  plan-2  CAN  0.020
 Y30  plan-2  CAL  0.020
 Y30  plan-2  CBC  0.020
 Y30  plan-2  CLH  0.020
 Y30  plan-2  CAK  0.020
 Y30  plan-2  H22  0.020
 Y30  plan-2  H23  0.020
 Y30  plan-2  H24  0.020
 Y30  plan-2  H25  0.020
 Y30  plan-3  CBA  0.020
 Y30  plan-3  CBH  0.020
 Y30  plan-3  NAY  0.020
 Y30  plan-3  CBJ  0.020
 Y30  plan-3  CAU  0.020
 Y30  plan-3  CBD  0.020
 Y30  plan-3  CLI  0.020
 Y30  plan-3  CAQ  0.020
 Y30  plan-3  CAT  0.020
 Y30  plan-3  CBK  0.020
 Y30  plan-3  CBI  0.020
 Y30  plan-3  CA   0.020
 Y30  plan-3  H2   0.020
 Y30  plan-3  H3   0.020
 Y30  plan-3  H4   0.020
 Y30  plan-3  H5   0.020
 Y30  plan-4  CA   0.020
 Y30  plan-4  C    0.020
 Y30  plan-4  NAX  0.020
 Y30  plan-4  CBN  0.020
 Y30  plan-4  O    0.020
 Y30  plan-4  H6   0.020
 Y30  plan-5  CA   0.020
 Y30  plan-5  N    0.020
 Y30  plan-5  CAJ  0.020
 Y30  plan-5  OAD  0.020
 Y30  plan-5  CAW  0.020
 Y30  plan-5  H27  0.020
 Y30  plan-6  OAE  0.020
 Y30  plan-6  CBA  0.020
 Y30  plan-6  OAG  0.020
 Y30  plan-6  CBH  0.020

