# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Aug  1 00:16:47 2021
#   Inital geometry file: a 206 line input string
#   Ligand name: 3-({11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}methyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1nc(C)c(c1C)c2cccc3c(CCCOc4cc(C)c(Cl)c(C)c4)c5n(CCCN(Cc6cccc(c6)C(O)=O)C5=O)c23
#
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
 ECY  ECY  '3-({11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}methyl)benzoic acid'  ligand  85  46  .  2021-08-08  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_ECY
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
 ECY  CAA   C   CH3   0  -0.724  52.5860    3.8567  32.4738
 ECY  CAB   C   CH3   0  -0.720  48.1426    3.1723  34.7824
 ECY  CAC   C   CH3   0  -0.747  45.1582   -5.7111  38.7935
 ECY  CAD   C   CH3   0  -0.746  48.4174   -2.0396  40.1917
 ECY  CAE   C   CH3   0  -0.525  47.5141   -3.7241  42.5331
 ECY  CAJ   C   CR16  0  -0.226  50.8173   -9.9173  32.5203
 ECY  CAK   C   CR16  0  -0.253  45.8921   -1.8752  35.8483
 ECY  CAL   C   CR16  0  -0.286  51.0575   -8.8923  33.4217
 ECY  CAM   C   CR16  0  -0.268  50.6128  -11.2114  32.9743
 ECY  CAN   C   CR16  0  -0.343  45.9581   -2.3146  37.1788
 ECY  CAO   C   CR16  0  -0.377  46.7421   -2.3962  34.8996
 ECY  CAP   C   CR16  0  -0.442  51.5456    1.5924  32.7058
 ECY  CAQ   C   CR16  0  -0.465  49.4318    1.2612  33.8042
 ECY  CAR   C   CR16  0  -0.330  50.8887  -10.4448  35.2407
 ECY  CAS   C   CH2   0  -0.456  50.0766   -2.8678  32.8010
 ECY  CAT   C   CH2   0  -0.431  48.9466   -6.8771  37.9105
 ECY  CAU   C   CH2   0  -0.175  49.6732   -1.4760  33.2374
 ECY  CAV   C   CH2   0  -0.557  48.9887   -3.9037  33.1044
 ECY  CAW   C   CH2   0  -0.350  49.0464   -7.4712  36.5125
 ECY  CAX   C   CH2   0  -0.355  49.2808   -5.3909  37.8928
 ECY  CAY   C   CH2   0  -0.423  51.3498   -8.0298  35.7705
 ECY  CBB   C   C     0   0.535  50.4230  -12.8792  34.7850
 ECY  CBC   C   C     0   0.527  50.3711   -5.8706  35.2017
 ECY  CBD   C   CR6   0   0.210  51.4823    2.9572  32.9403
 ECY  CBE   C   CR6   0   0.219  49.3366    2.6289  34.0572
 ECY  CBF   C   CR5   0   0.273  46.0608   -4.7897  39.5389
 ECY  CBG   C   CR6   0   0.160  51.0960   -9.1483  34.7916
 ECY  CBH   C   CR6   0   0.432  50.5298    0.7372  33.1303
 ECY  CBI   C   CR5   0   0.425  47.4640   -3.1744  40.1026
 ECY  CBJ   C   CR6   0  -0.065  50.6480  -11.4820  34.3385
 ECY  CBK   C   CR6   0  -0.219  50.3667    3.4519  33.6186
 ECY  CBL   C   CR6   0   0.041  46.8609   -3.2734  37.6110
 ECY  CBM   C   CR5   0   0.029  48.6866   -4.0595  34.5610
 ECY  CBN   C   CR5   0  -0.271  46.8188   -3.7232  39.0114
 ECY  CBO   C   CR5   0   0.148  49.2888   -4.8920  35.4679
 ECY  CBP   C   CR56  0   0.032  47.6821   -3.3568  35.2918
 ECY  CBQ   C   CR56  0   0.298  47.7374   -3.7918  36.6384
 ECY  NAZ   N   N     0  -0.314  46.2370   -4.8855  40.8436
 ECY  NBR   N   NT    0  -0.444  50.2611   -7.0697  35.8168
 ECY  NBS   N   NR5   0  -0.317  47.0864   -3.9074  41.1678
 ECY  NBT   N   NR5   0  -0.585  48.7323   -4.7278  36.7219
 ECY  OAF   O   OH1   0  -0.593  50.4557  -13.0162  36.1033
 ECY  OAH   O   O     0  -0.439  50.2276  -13.8019  34.0304
 ECY  OBA   O   O2    0  -0.476  50.6921   -0.5686  32.8474
 ECY  CLAI  CL  CL    0  -0.138  50.2631    5.1625  33.9251
 ECY  H1    H   HCH3  0   0.251  53.0544    4.3788  33.3090
 ECY  H2    H   HCH3  0   0.252  53.3567    3.2866  31.9590
 ECY  H3    H   HCH3  0   0.251  52.2161    4.6200  31.7880
 ECY  H4    H   HCH3  0   0.251  48.4322    3.6838  35.7014
 ECY  H5    H   HCH3  0   0.252  47.6006    3.8951  34.1708
 ECY  H6    H   HCH3  0   0.249  47.4537    2.3719  35.0465
 ECY  H7    H   HCH3  0   0.249  44.5934   -6.3418  39.4779
 ECY  H8    H   HCH3  0   0.246  44.4504   -5.1545  38.1781
 ECY  H9    H   HCH3  0   0.240  45.7156   -6.3656  38.1200
 ECY  H10   H   HCH3  0   0.258  48.0629   -1.2602  40.8684
 ECY  H11   H   HCH3  0   0.258  49.3971   -2.3637  40.5481
 ECY  H12   H   HCH3  0   0.260  48.5508   -1.5907  39.2092
 ECY  H13   H   HCH3  0   0.271  47.0038   -4.4553  43.1522
 ECY  H14   H   HCH3  0   0.255  48.5893   -3.8717  42.6286
 ECY  H15   H   HCH3  0   0.253  47.2644   -2.7252  42.8896
 ECY  H16   H   HCR6  0   0.266  50.7935   -9.7097  31.4589
 ECY  H17   H   HCR6  0   0.249  45.1587   -1.1289  35.5724
 ECY  H18   H   HCR6  0   0.265  51.2250   -7.8853  33.0600
 ECY  H19   H   HCR6  0   0.267  50.4286  -12.0084  32.2668
 ECY  H20   H   HCR6  0   0.244  45.2676   -1.8998  37.9028
 ECY  H21   H   HCR6  0   0.244  46.6803   -2.0702  33.8686
 ECY  H22   H   HCR6  0   0.260  52.4011    1.1800  32.1841
 ECY  H23   H   HCR6  0   0.267  48.6249    0.6270  34.1472
 ECY  H24   H   HCR6  0   0.267  50.9191  -10.6390  36.3054
 ECY  H25   H   HCH2  0   0.239  50.2655   -2.8681  31.7245
 ECY  H26   H   HCH2  0   0.242  51.0016   -3.1647  33.2975
 ECY  H27   H   HCH2  0   0.249  47.9351   -7.0437  38.2865
 ECY  H28   H   HCH2  0   0.251  49.6299   -7.3774  38.5999
 ECY  H29   H   HCH2  0   0.215  48.7219   -1.1952  32.7690
 ECY  H30   H   HCH2  0   0.226  49.5332   -1.4372  34.3232
 ECY  H31   H   HCH2  0   0.243  48.0716   -3.6252  32.5762
 ECY  H32   H   HCH2  0   0.256  49.3007   -4.8587  32.6805
 ECY  H33   H   HCH2  0   0.271  48.1774   -7.1839  35.9191
 ECY  H34   H   HCH2  0   0.283  49.0278   -8.5598  36.5592
 ECY  H35   H   HCH2  0   0.271  50.3623   -5.2463  37.8878
 ECY  H36   H   HCH2  0   0.299  48.9092   -4.9039  38.7871
 ECY  H37   H   HCH2  0   0.277  51.4856   -8.4388  36.7741
 ECY  H38   H   HCH2  0   0.283  52.2701   -7.5075  35.5152
 ECY  H39   H   HOH1  0   0.488  50.3030  -13.9424  36.3431
 ECY  OAG   O   O     0  -0.483  51.2958   -5.5831  34.4513

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
 ECY  CAB   CBE  single    1.499  0.020  1.499
 ECY  CBE   CAQ  aromatic  1.394  0.020  1.394
 ECY  CBE   CBK  aromatic  1.389  0.020  1.389
 ECY  CAQ   CBH  aromatic  1.391  0.020  1.391
 ECY  CLAI  CBK  single    1.741  0.020  1.741
 ECY  CAU   CAS  single    1.513  0.020  1.513
 ECY  CAU   OBA  single    1.419  0.020  1.419
 ECY  CBK   CBD  aromatic  1.396  0.020  1.396
 ECY  CAJ   CAM  aromatic  1.387  0.020  1.387
 ECY  CAJ   CAL  aromatic  1.386  0.020  1.386
 ECY  CAM   CBJ  aromatic  1.391  0.020  1.391
 ECY  OAH   CBB  double    1.208  0.020  1.208
 ECY  CAV   CAS  single    1.533  0.020  1.533
 ECY  CAV   CBM  single    1.496  0.020  1.496
 ECY  CBH   OBA  single    1.346  0.020  1.346
 ECY  CBH   CAP  aromatic  1.394  0.020  1.394
 ECY  CAL   CBG  aromatic  1.394  0.020  1.394
 ECY  CBJ   CBB  single    1.484  0.020  1.484
 ECY  CBJ   CAR  aromatic  1.396  0.020  1.396
 ECY  CBD   CAP  aromatic  1.386  0.020  1.386
 ECY  CBD   CAA  single    1.498  0.020  1.498
 ECY  CBB   OAF  single    1.326  0.020  1.326
 ECY  CBG   CAR  aromatic  1.388  0.020  1.388
 ECY  CBG   CAY  single    1.508  0.020  1.508
 ECY  OAG   CBC  double    1.225  0.020  1.225
 ECY  CBM   CBO  aromatic  1.370  0.020  1.370
 ECY  CBM   CBP  aromatic  1.427  0.020  1.427
 ECY  CBC   NBR  single    1.352  0.020  1.352
 ECY  CBC   CBO  single    1.483  0.020  1.483
 ECY  CAY   NBR  single    1.452  0.020  1.452
 ECY  CAO   CBP  aromatic  1.400  0.020  1.400
 ECY  CAO   CAK  aromatic  1.376  0.020  1.376
 ECY  NBR   CAW  single    1.456  0.020  1.456
 ECY  CBO   NBT  aromatic  1.382  0.020  1.382
 ECY  CBP   CBQ  aromatic  1.416  0.020  1.416
 ECY  CAK   CAN  aromatic  1.403  0.020  1.403
 ECY  CAW   CAT  single    1.522  0.020  1.522
 ECY  NBT   CBQ  aromatic  1.369  0.020  1.369
 ECY  NBT   CAX  single    1.453  0.020  1.453
 ECY  CBQ   CBL  aromatic  1.408  0.020  1.408
 ECY  CAN   CBL  aromatic  1.386  0.020  1.386
 ECY  CAT   CAX  single    1.523  0.020  1.523
 ECY  CBL   CBN  single    1.471  0.020  1.471
 ECY  CAC   CBF  single    1.490  0.020  1.490
 ECY  CBN   CBF  aromatic  1.411  0.020  1.411
 ECY  CBN   CBI  aromatic  1.381  0.020  1.381
 ECY  CBF   NAZ  aromatic  1.320  0.020  1.320
 ECY  CBI   CAD  single    1.485  0.020  1.485
 ECY  CBI   NBS  aromatic  1.347  0.020  1.347
 ECY  NAZ   NBS  aromatic  1.335  0.020  1.335
 ECY  NBS   CAE  single    1.442  0.020  1.442
 ECY  CAA   H1   single    0.970  0.020  1.090
 ECY  CAA   H2   single    0.970  0.020  1.090
 ECY  CAA   H3   single    0.970  0.020  1.090
 ECY  CAB   H4   single    0.970  0.020  1.090
 ECY  CAB   H5   single    0.970  0.020  1.090
 ECY  CAB   H6   single    0.970  0.020  1.090
 ECY  CAC   H7   single    0.970  0.020  1.090
 ECY  CAC   H8   single    0.970  0.020  1.090
 ECY  CAC   H9   single    0.970  0.020  1.090
 ECY  CAD   H10  single    0.970  0.020  1.090
 ECY  CAD   H11  single    0.970  0.020  1.090
 ECY  CAD   H12  single    0.970  0.020  1.090
 ECY  CAE   H13  single    0.970  0.020  1.090
 ECY  CAE   H14  single    0.970  0.020  1.090
 ECY  CAE   H15  single    0.970  0.020  1.090
 ECY  CAJ   H16  single    0.930  0.020  1.080
 ECY  CAK   H17  single    0.930  0.020  1.080
 ECY  CAL   H18  single    0.930  0.020  1.080
 ECY  CAM   H19  single    0.930  0.020  1.080
 ECY  CAN   H20  single    0.930  0.020  1.080
 ECY  CAO   H21  single    0.930  0.020  1.080
 ECY  CAP   H22  single    0.930  0.020  1.080
 ECY  CAQ   H23  single    0.930  0.020  1.080
 ECY  CAR   H24  single    0.930  0.020  1.080
 ECY  CAS   H25  single    0.970  0.020  1.090
 ECY  CAS   H26  single    0.970  0.020  1.090
 ECY  CAT   H27  single    0.970  0.020  1.090
 ECY  CAT   H28  single    0.970  0.020  1.090
 ECY  CAU   H29  single    0.970  0.020  1.090
 ECY  CAU   H30  single    0.970  0.020  1.090
 ECY  CAV   H31  single    0.970  0.020  1.090
 ECY  CAV   H32  single    0.970  0.020  1.090
 ECY  CAW   H33  single    0.970  0.020  1.090
 ECY  CAW   H34  single    0.970  0.020  1.090
 ECY  CAX   H35  single    0.970  0.020  1.090
 ECY  CAX   H36  single    0.970  0.020  1.090
 ECY  CAY   H37  single    0.970  0.020  1.090
 ECY  CAY   H38  single    0.970  0.020  1.090
 ECY  OAF   H39  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
 ECY  H3    CAA  H2   108.02  3.000
 ECY  H3    CAA  H1   106.98  3.000
 ECY  H2    CAA  H1   107.99  3.000
 ECY  H3    CAA  CBD  111.48  3.000
 ECY  H2    CAA  CBD  110.77  3.000
 ECY  H1    CAA  CBD  111.43  3.000
 ECY  H6    CAB  H5   107.98  3.000
 ECY  H6    CAB  H4   107.96  3.000
 ECY  H5    CAB  H4   107.06  3.000
 ECY  H6    CAB  CBE  110.79  3.000
 ECY  H5    CAB  CBE  111.39  3.000
 ECY  H4    CAB  CBE  111.47  3.000
 ECY  H9    CAC  H8   106.80  3.000
 ECY  H9    CAC  H7   107.77  3.000
 ECY  H8    CAC  H7   108.27  3.000
 ECY  H9    CAC  CBF  111.72  3.000
 ECY  H8    CAC  CBF  111.10  3.000
 ECY  H7    CAC  CBF  110.98  3.000
 ECY  H12   CAD  H11  107.89  3.000
 ECY  H12   CAD  H10  107.76  3.000
 ECY  H11   CAD  H10  107.52  3.000
 ECY  H12   CAD  CBI  109.86  3.000
 ECY  H11   CAD  CBI  111.65  3.000
 ECY  H10   CAD  CBI  111.99  3.000
 ECY  H15   CAE  H14  108.76  3.000
 ECY  H15   CAE  H13  108.85  3.000
 ECY  H14   CAE  H13  108.82  3.000
 ECY  H15   CAE  NBS  111.00  3.000
 ECY  H14   CAE  NBS  111.00  3.000
 ECY  H13   CAE  NBS  108.36  3.000
 ECY  H16   CAJ  CAM  119.81  3.000
 ECY  H16   CAJ  CAL  120.00  3.000
 ECY  CAM   CAJ  CAL  120.19  3.000
 ECY  H17   CAK  CAO  120.26  3.000
 ECY  H17   CAK  CAN  119.32  3.000
 ECY  CAO   CAK  CAN  120.41  3.000
 ECY  H18   CAL  CBG  119.65  3.000
 ECY  H18   CAL  CAJ  119.82  3.000
 ECY  CBG   CAL  CAJ  120.53  3.000
 ECY  H19   CAM  CBJ  120.16  3.000
 ECY  H19   CAM  CAJ  119.92  3.000
 ECY  CBJ   CAM  CAJ  119.92  3.000
 ECY  H20   CAN  CBL  118.15  3.000
 ECY  H20   CAN  CAK  118.95  3.000
 ECY  CBL   CAN  CAK  122.89  3.000
 ECY  H21   CAO  CBP  120.76  3.000
 ECY  H21   CAO  CAK  120.47  3.000
 ECY  CBP   CAO  CAK  118.77  3.000
 ECY  H22   CAP  CBH  119.24  3.000
 ECY  H22   CAP  CBD  119.49  3.000
 ECY  CBH   CAP  CBD  121.27  3.000
 ECY  H23   CAQ  CBH  121.43  3.000
 ECY  H23   CAQ  CBE  117.80  3.000
 ECY  CBH   CAQ  CBE  120.76  3.000
 ECY  H24   CAR  CBJ  120.48  3.000
 ECY  H24   CAR  CBG  118.80  3.000
 ECY  CBJ   CAR  CBG  120.72  3.000
 ECY  H26   CAS  H25  107.56  3.000
 ECY  H26   CAS  CAV  109.14  3.000
 ECY  H25   CAS  CAV  108.51  3.000
 ECY  H26   CAS  CAU  110.18  3.000
 ECY  H25   CAS  CAU  109.29  3.000
 ECY  CAV   CAS  CAU  112.04  3.000
 ECY  H28   CAT  H27  107.00  3.000
 ECY  H28   CAT  CAX  108.49  3.000
 ECY  H27   CAT  CAX  110.86  3.000
 ECY  H28   CAT  CAW  111.10  3.000
 ECY  H27   CAT  CAW  108.51  3.000
 ECY  CAX   CAT  CAW  110.83  3.000
 ECY  H30   CAU  H29  107.66  3.000
 ECY  H30   CAU  OBA  109.97  3.000
 ECY  H29   CAU  OBA  109.98  3.000
 ECY  H30   CAU  CAS  110.64  3.000
 ECY  H29   CAU  CAS  110.09  3.000
 ECY  OBA   CAU  CAS  108.51  3.000
 ECY  H32   CAV  H31  105.96  3.000
 ECY  H32   CAV  CBM  110.19  3.000
 ECY  H31   CAV  CBM  109.11  3.000
 ECY  H32   CAV  CAS  108.17  3.000
 ECY  H31   CAV  CAS  109.11  3.000
 ECY  CBM   CAV  CAS  113.99  3.000
 ECY  H34   CAW  H33  105.83  3.000
 ECY  H34   CAW  NBR  108.07  3.000
 ECY  H33   CAW  NBR  109.39  3.000
 ECY  H34   CAW  CAT  110.45  3.000
 ECY  H33   CAW  CAT  110.16  3.000
 ECY  NBR   CAW  CAT  112.69  3.000
 ECY  H36   CAX  H35  106.50  3.000
 ECY  H36   CAX  NBT  109.29  3.000
 ECY  H35   CAX  NBT  108.06  3.000
 ECY  H36   CAX  CAT  110.70  3.000
 ECY  H35   CAX  CAT  110.29  3.000
 ECY  NBT   CAX  CAT  111.83  3.000
 ECY  H38   CAY  H37  106.86  3.000
 ECY  H38   CAY  NBR  108.91  3.000
 ECY  H37   CAY  NBR  108.15  3.000
 ECY  H38   CAY  CBG  110.24  3.000
 ECY  H37   CAY  CBG  109.86  3.000
 ECY  NBR   CAY  CBG  112.64  3.000
 ECY  OAH   CBB  OAF  123.11  3.000
 ECY  OAF   CBB  CBJ  113.13  3.000
 ECY  OAH   CBB  CBJ  123.77  3.000
 ECY  OAG   CBC  NBR  123.24  3.000
 ECY  NBR   CBC  CBO  116.36  3.000
 ECY  OAG   CBC  CBO  120.39  3.000
 ECY  CBK   CBD  CAP  117.87  3.000
 ECY  CAP   CBD  CAA  120.32  3.000
 ECY  CBK   CBD  CAA  121.81  3.000
 ECY  CBK   CBE  CAQ  118.24  3.000
 ECY  CBK   CBE  CAB  121.91  3.000
 ECY  CAQ   CBE  CAB  119.86  3.000
 ECY  NAZ   CBF  CBN  110.65  3.000
 ECY  NAZ   CBF  CAC  122.05  3.000
 ECY  CBN   CBF  CAC  127.30  3.000
 ECY  CAY   CBG  CAR  120.53  3.000
 ECY  CAY   CBG  CAL  120.42  3.000
 ECY  CAR   CBG  CAL  119.05  3.000
 ECY  OBA   CBH  CAQ  124.23  3.000
 ECY  OBA   CBH  CAP  116.31  3.000
 ECY  CAQ   CBH  CAP  119.45  3.000
 ECY  NBS   CBI  CBN  106.12  3.000
 ECY  NBS   CBI  CAD  123.26  3.000
 ECY  CBN   CBI  CAD  130.61  3.000
 ECY  CBB   CBJ  CAR  122.10  3.000
 ECY  CAR   CBJ  CAM  119.59  3.000
 ECY  CBB   CBJ  CAM  118.31  3.000
 ECY  CLAI  CBK  CBE  118.83  3.000
 ECY  CLAI  CBK  CBD  118.76  3.000
 ECY  CBE   CBK  CBD  122.40  3.000
 ECY  CBQ   CBL  CBN  124.23  3.000
 ECY  CBN   CBL  CAN  119.31  3.000
 ECY  CBQ   CBL  CAN  116.41  3.000
 ECY  CBP   CBM  CBO  105.64  3.000
 ECY  CBP   CBM  CAV  126.12  3.000
 ECY  CBO   CBM  CAV  128.24  3.000
 ECY  CBL   CBN  CBI  128.09  3.000
 ECY  CBI   CBN  CBF  104.83  3.000
 ECY  CBL   CBN  CBF  127.04  3.000
 ECY  NBT   CBO  CBM  110.57  3.000
 ECY  NBT   CBO  CBC  122.36  3.000
 ECY  CBM   CBO  CBC  127.06  3.000
 ECY  CBQ   CBP  CBM  107.95  3.000
 ECY  CBQ   CBP  CAO  120.22  3.000
 ECY  CBM   CBP  CAO  131.83  3.000
 ECY  NBT   CBQ  CBP  107.24  3.000
 ECY  NBT   CBQ  CBL  131.47  3.000
 ECY  CBP   CBQ  CBL  121.29  3.000
 ECY  NBS   NAZ  CBF  105.77  3.000
 ECY  CBC   NBR  CAY  120.71  3.000
 ECY  CAY   NBR  CAW  117.28  3.000
 ECY  CBC   NBR  CAW  121.98  3.000
 ECY  NAZ   NBS  CBI  112.64  3.000
 ECY  NAZ   NBS  CAE  120.76  3.000
 ECY  CBI   NBS  CAE  126.60  3.000
 ECY  CBQ   NBT  CBO  108.59  3.000
 ECY  CBQ   NBT  CAX  129.47  3.000
 ECY  CBO   NBT  CAX  121.67  3.000
 ECY  H39   OAF  CBB  109.94  3.000
 ECY  CBH   OBA  CAU  118.43  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
 ECY  CONST_01  CAR   CBJ  CAM  CAJ     0.00   0.0  0
 ECY  CONST_02  CAR   CBG  CAL  CAJ     0.00   0.0  0
 ECY  CONST_03  CBM   CBP  CAO  CAK   180.00   0.0  0
 ECY  CONST_04  CBQ   CBP  CAO  CAK     0.00   0.0  0
 ECY  CONST_05  CBQ   CBL  CAN  CAK     0.00   0.0  0
 ECY  CONST_06  CBN   CBL  CAN  CAK   180.00   0.0  0
 ECY  CONST_07  CBJ   CAM  CAJ  CAL     0.00   0.0  0
 ECY  CONST_08  CBJ   CAR  CBG  CAL     0.00   0.0  0
 ECY  CONST_09  CBG   CAL  CAJ  CAM     0.00   0.0  0
 ECY  CONST_10  CBG   CAR  CBJ  CAM     0.00   0.0  0
 ECY  CONST_11  CBP   CAO  CAK  CAN     0.00   0.0  0
 ECY  CONST_12  CBP   CBQ  CBL  CAN     0.00   0.0  0
 ECY  CONST_13  NBT   CBQ  CBL  CAN   180.00   0.0  0
 ECY  CONST_16  CBO   CBM  CBP  CAO   180.00   0.0  0
 ECY  CONST_17  NBT   CBQ  CBP  CAO   180.00   0.0  0
 ECY  CONST_18  CBL   CBQ  CBP  CAO     0.00   0.0  0
 ECY  CONST_19  CBL   CAN  CAK  CAO     0.00   0.0  0
 ECY  CONST_20  CBE   CAQ  CBH  CAP     0.00   0.0  0
 ECY  CONST_21  CBE   CBK  CBD  CAP     0.00   0.0  0
 ECY  CONST_22  CBD   CBK  CBE  CAQ     0.00   0.0  0
 ECY  CONST_23  CBD   CAP  CBH  CAQ     0.00   0.0  0
 ECY  CONST_25  NBS   CBI  CBN  CBF     0.00   0.0  0
 ECY  CONST_26  CBI   NBS  NAZ  CBF     0.00   0.0  0
 ECY  CONST_27  CBK   CBE  CAQ  CBH     0.00   0.0  0
 ECY  CONST_28  CBK   CBD  CAP  CBH     0.00   0.0  0
 ECY  CONST_30  NAZ   CBF  CBN  CBI     0.00   0.0  0
 ECY  CONST_31  CBM   CBP  CBQ  CBL   180.00   0.0  0
 ECY  CONST_32  NAZ   CBF  CBN  CBL   180.00   0.0  0
 ECY  CONST_33  NBS   CBI  CBN  CBL   180.00   0.0  0
 ECY  CONST_34  NBT   CBQ  CBP  CBM     0.00   0.0  0
 ECY  CONST_35  CBP   CBQ  CBL  CBN   180.00   0.0  0
 ECY  CONST_36  NBT   CBQ  CBL  CBN     0.00   0.0  0
 ECY  CONST_37  NBS   NAZ  CBF  CBN     0.00   0.0  0
 ECY  CONST_38  NAZ   NBS  CBI  CBN     0.00   0.0  0
 ECY  CONST_39  CBQ   CBP  CBM  CBO     0.00   0.0  0
 ECY  CONST_40  CBE   CBK  CBD  CAA   180.00   0.0  0
 ECY  CONST_41  CBH   CAP  CBD  CAA   180.00   0.0  0
 ECY  CONST_42  CBH   CAQ  CBE  CAB   180.00   0.0  0
 ECY  CONST_43  CBD   CBK  CBE  CAB   180.00   0.0  0
 ECY  CONST_44  CBL   CBN  CBF  CAC     0.00   0.0  0
 ECY  CONST_45  CBI   CBN  CBF  CAC   180.00   0.0  0
 ECY  CONST_46  NBS   NAZ  CBF  CAC   180.00   0.0  0
 ECY  CONST_47  CBL   CBN  CBI  CAD     0.00   0.0  0
 ECY  CONST_48  CBF   CBN  CBI  CAD   180.00   0.0  0
 ECY  CONST_49  NAZ   NBS  CBI  CAD   180.00   0.0  0
 ECY  CONST_50  CBN   CBI  NBS  CAE   180.00   0.0  0
 ECY  CONST_51  CBF   NAZ  NBS  CAE   180.00   0.0  0
 ECY  CONST_52  CBB   CBJ  CAM  CAJ   180.00   0.0  0
 ECY  CONST_53  CAY   CBG  CAL  CAJ   180.00   0.0  0
 ECY  CONST_54  CAV   CBM  CBP  CAO     0.00   0.0  0
 ECY  CONST_55  CLAI  CBK  CBD  CAP   180.00   0.0  0
 ECY  CONST_56  CLAI  CBK  CBE  CAQ   180.00   0.0  0
 ECY  CONST_57  CBQ   CBP  CBM  CAV   180.00   0.0  0
 ECY  CONST_58  CBJ   CAR  CBG  CAY   180.00   0.0  0
 ECY  CONST_59  CBG   CAR  CBJ  CBB   180.00   0.0  0
 ECY  CONST_60  OBA   CBH  CAP  CBD   180.00   0.0  0
 ECY  CONST_61  OBA   CBH  CAQ  CBE   180.00   0.0  0
 ECY  CONST_62  H19   CAM  CAJ  CAL   180.00   0.0  0
 ECY  CONST_63  H24   CAR  CBG  CAL   180.00   0.0  0
 ECY  CONST_64  H18   CAL  CAJ  CAM   180.00   0.0  0
 ECY  CONST_65  H21   CAO  CAK  CAN   180.00   0.0  0
 ECY  CONST_66  H20   CAN  CAK  CAO   180.00   0.0  0
 ECY  CONST_67  H23   CAQ  CBH  CAP   180.00   0.0  0
 ECY  CONST_68  H22   CAP  CBH  CAQ   180.00   0.0  0
 ECY  CONST_69  H16   CAJ  CAL  CBG   180.00   0.0  0
 ECY  CONST_70  H17   CAK  CAN  CBL   180.00   0.0  0
 ECY  CONST_71  H39   OAF  CBB  CBJ   180.00   0.0  0
 ECY  Var_01    NBR   CAY  CBG  CAL    67.42  30.0  2
 ECY  Var_02    OAH   CBB  CBJ  CAM     1.00  30.0  2
 ECY  Var_03    CBO   CBM  CAV  CAS   -88.24  30.0  2
 ECY  Var_04    H1    CAA  CBD  CAP  -119.59  30.0  2
 ECY  Var_05    H4    CAB  CBE  CAQ   120.74  30.0  2
 ECY  Var_06    H13   CAE  NBS  CBI   178.16  30.0  2
 ECY  Var_07    H7    CAC  CBF  CBN  -171.61  30.0  2
 ECY  Var_08    H10   CAD  CBI  CBN   122.48  30.0  2
 ECY  Var_09    CBM   CAV  CAS  CAU   -62.47  30.0  2
 ECY  Var_10    H29   CAU  OBA  CBH    58.99  30.0  2
 ECY  Var_11    OBA   CAU  CAS  CAV  -176.38  30.0  2

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
 ECY  plan-1  CAC   0.020
 ECY  plan-1  CAD   0.020
 ECY  plan-1  CAE   0.020
 ECY  plan-1  CBF   0.020
 ECY  plan-1  CBI   0.020
 ECY  plan-1  CBL   0.020
 ECY  plan-1  CBN   0.020
 ECY  plan-1  NAZ   0.020
 ECY  plan-1  NBS   0.020
 ECY  plan-2  CAJ   0.020
 ECY  plan-2  CAL   0.020
 ECY  plan-2  CAM   0.020
 ECY  plan-2  CAR   0.020
 ECY  plan-2  CAY   0.020
 ECY  plan-2  CBB   0.020
 ECY  plan-2  CBG   0.020
 ECY  plan-2  CBJ   0.020
 ECY  plan-2  H16   0.020
 ECY  plan-2  H18   0.020
 ECY  plan-2  H19   0.020
 ECY  plan-2  H24   0.020
 ECY  plan-3  CAK   0.020
 ECY  plan-3  CAN   0.020
 ECY  plan-3  CAO   0.020
 ECY  plan-3  CAV   0.020
 ECY  plan-3  CAX   0.020
 ECY  plan-3  CBC   0.020
 ECY  plan-3  CBL   0.020
 ECY  plan-3  CBM   0.020
 ECY  plan-3  CBN   0.020
 ECY  plan-3  CBO   0.020
 ECY  plan-3  CBP   0.020
 ECY  plan-3  CBQ   0.020
 ECY  plan-3  NBT   0.020
 ECY  plan-3  H17   0.020
 ECY  plan-3  H20   0.020
 ECY  plan-3  H21   0.020
 ECY  plan-4  CAA   0.020
 ECY  plan-4  CAB   0.020
 ECY  plan-4  CAP   0.020
 ECY  plan-4  CAQ   0.020
 ECY  plan-4  CBD   0.020
 ECY  plan-4  CBE   0.020
 ECY  plan-4  CBH   0.020
 ECY  plan-4  CBK   0.020
 ECY  plan-4  OBA   0.020
 ECY  plan-4  CLAI  0.020
 ECY  plan-4  H22   0.020
 ECY  plan-4  H23   0.020
 ECY  plan-5  CAW   0.020
 ECY  plan-5  CAY   0.020
 ECY  plan-5  CBC   0.020
 ECY  plan-5  CBO   0.020
 ECY  plan-5  NBR   0.020
 ECY  plan-5  OAG   0.020
 ECY  plan-6  CBB   0.020
 ECY  plan-6  CBJ   0.020
 ECY  plan-6  OAF   0.020
 ECY  plan-6  OAH   0.020
 ECY  plan-6  H39   0.020

