# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 04:53:04 2020
#   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  84  46  .  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_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  -0.722   8.8425  -0.9124   1.9820
 ECY  CAB   C   CH3    0  -0.723   9.0780   1.0498  -2.6699
 ECY  CAC   C   CH3    0  -0.748  -3.3615   3.6905  -2.3164
 ECY  CAD   C   CH3    0  -0.751  -5.1676   2.7966   2.3720
 ECY  CAE   C   CH3    0  -0.525  -7.3834   3.1308   0.3137
 ECY  CAJ   C   C1     0  -0.232  -4.6725  -4.3068  -2.7859
 ECY  CAK   C   CR16   0  -0.256  -0.4788   4.4141   1.5848
 ECY  CAL   C   C1     0  -0.315  -3.3231  -4.0524  -2.5676
 ECY  CAM   C   C1     0  -0.306  -5.5852  -4.1571  -1.7536
 ECY  CAN   C   CR16   0  -0.340  -1.8012   4.3657   1.1188
 ECY  CAO   C   CR16   0  -0.384   0.2821   3.2683   1.6428
 ECY  CAP   C   C1     0  -0.473   6.7955  -0.1217   0.7765
 ECY  CAQ   C   C1     0  -0.443   6.9133   0.8114  -1.4375
 ECY  CAR   C   C1     0  -0.337  -3.8098  -3.5236  -0.2810
 ECY  CAS   C   CH2    0  -0.455   2.5811   0.6636   0.3433
 ECY  CAT   C   CH2    0  -0.430  -3.0069  -0.2803  -1.5190
 ECY  CAU   C   CH2    0  -0.178   4.0097   0.3079   0.6941
 ECY  CAV   C   CH2    0  -0.559   1.6314   0.3415   1.5008
 ECY  CAW   C   CH2    0  -0.345  -1.6619  -0.9508  -1.7842
 ECY  CAX   C   CH2    0  -0.362  -3.1393   0.1399  -0.0614
 ECY  CAY   C   CH2    0  -0.401  -1.4356  -3.3211  -1.0624
 ECY  CBB   C   C      0   0.400  -6.1601  -3.5818   0.6540
 ECY  CBC   C   C      0   0.521  -0.7594  -1.5077   0.4260
 ECY  CBD   C   C      0   0.219   8.1774  -0.3081   0.7825
 ECY  CBE   C   C      0   0.210   8.2886   0.6395  -1.4646
 ECY  CBF   C   CR5    0   0.276  -4.2184   3.4424  -1.1239
 ECY  CBG   C   C      0   0.136  -2.8835  -3.6562  -1.3113
 ECY  CBH   C   C      0   0.434   6.1590   0.4350  -0.3270
 ECY  CBI   C   CR5    0   0.423  -4.9620   3.0700   0.9269
 ECY  CBJ   C   C      0  -0.079  -5.1626  -3.7622  -0.4844
 ECY  CBK   C   C      0  -0.218   8.8979   0.0764  -0.3416
 ECY  CBL   C   CR6    0   0.049  -2.4112   3.1919   0.7045
 ECY  CBM   C   C      0   0.036   0.2249   0.7314   1.1872
 ECY  CBN   C   CR5    0  -0.272  -3.7950   3.2303   0.2048
 ECY  CBO   C   C      0   0.125  -0.7867  -0.0446   0.6893
 ECY  CBP   C   CR6    0   0.035  -0.2924   2.0600   1.2335
 ECY  CBQ   C   CR6    0   0.294  -1.6283   2.0233   0.7659
 ECY  NAZ   N   N      0  -0.315  -5.5351   3.4052  -1.2044
 ECY  NBR   N   NT     0  -0.444  -1.2708  -1.9085  -0.7580
 ECY  NBS   N   NR5    0  -0.318  -5.9687   3.1712   0.0368
 ECY  NBT   N   N      0  -0.581  -1.9084   0.7224   0.4422
 ECY  OAF   O   OC    -1  -0.595  -7.3554  -3.8139   0.3891
 ECY  OAH   O   O      0  -0.590  -5.6960  -3.2149   1.7501
 ECY  OBA   O   O2     0  -0.478   4.8327   0.6459  -0.4112
 ECY  CLAI  CL  CL     0  -0.139  10.6234  -0.1543  -0.3531
 ECY  H1    H   HCH3   0   0.251   9.3503  -1.8441   1.7283
 ECY  H2    H   HCH3   0   0.251   9.5937  -0.2428   2.4030
 ECY  H3    H   HCH3   0   0.251   8.1121  -1.1282   2.7595
 ECY  H4    H   HCH3   0   0.251   9.8310   1.7989  -2.4208
 ECY  H5    H   HCH3   0   0.251   9.6054   0.2019  -3.1090
 ECY  H6    H   HCH3   0   0.252   8.4268   1.4719  -3.4328
 ECY  H7    H   HCH3   0   0.248  -2.8703   4.6635  -2.2559
 ECY  H8    H   HCH3   0   0.238  -2.5714   2.9435  -2.4022
 ECY  H9    H   HCH3   0   0.247  -3.9502   3.6682  -3.2322
 ECY  H10   H   HCH3   0   0.259  -5.5402   1.7842   2.5421
 ECY  H11   H   HCH3   0   0.260  -4.2249   2.8954   2.9066
 ECY  H12   H   HCH3   0   0.259  -5.8794   3.4888   2.8235
 ECY  H13   H   HCH3   0   0.254  -7.7557   4.1059   0.6292
 ECY  H14   H   HCH3   0   0.267  -7.9079   2.8268  -0.5876
 ECY  H15   H   HCH3   0   0.258  -7.5910   2.4065   1.0978
 ECY  H16   H   H      0   0.249  -5.0103  -4.6142  -3.7676
 ECY  H17   H   HCR6   0   0.248  -0.0607   5.3627   1.8950
 ECY  H18   H   H      0   0.249  -2.6134  -4.1567  -3.3803
 ECY  H19   H   H      0   0.243  -6.6356  -4.3460  -1.9311
 ECY  H20   H   HCR6   0   0.242  -2.3774   5.2816   1.0723
 ECY  H21   H   HCR6   0   0.243   1.3036   3.3009   2.0025
 ECY  H22   H   H      0   0.278   6.2386  -0.4264   1.6527
 ECY  H23   H   H      0   0.260   6.4133   1.2453  -2.2952
 ECY  H24   H   H      0   0.237  -3.4756  -3.2182   0.7035
 ECY  H25   H   HCH2   0   0.240   2.5190   1.7269   0.0980
 ECY  H26   H   HCH2   0   0.240   2.2680   0.1099  -0.5460
 ECY  H27   H   HCH2   0   0.250  -3.0916   0.5879  -2.1766
 ECY  H28   H   HCH2   0   0.252  -3.8323  -0.9534  -1.7583
 ECY  H29   H   HCH2   0   0.223   4.3287   0.8573   1.5879
 ECY  H30   H   HCH2   0   0.224   4.0917  -0.7623   0.9179
 ECY  H31   H   HCH2   0   0.255   1.6877  -0.7210   1.7368
 ECY  H32   H   HCH2   0   0.242   1.9621   0.8732   2.3984
 ECY  H33   H   HCH2   0   0.282  -1.6886  -1.4766  -2.7386
 ECY  H34   H   HCH2   0   0.270  -0.8791  -0.1963  -1.8831
 ECY  H35   H   HCH2   0   0.304  -3.9474   0.8528   0.0584
 ECY  H36   H   HCH2   0   0.265  -3.3960  -0.7194   0.5612
 ECY  H37   H   HCH2   0   0.279  -1.0460  -3.8978  -0.2256
 ECY  H38   H   HCH2   0   0.266  -0.8313  -3.5742  -1.9373
 ECY  OAG   O   O      0  -0.483  -0.2856  -2.2748   1.2554

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    1.498  0.020  1.498
 ECY  CBE   CAQ  aromatic  1.386  0.020  1.386
 ECY  CBE   CBK  aromatic  1.396  0.020  1.396
 ECY  CAQ   CBH  aromatic  1.394  0.020  1.394
 ECY  CLAI  CBK  single    1.741  0.020  1.741
 ECY  CAU   CAS  single    1.514  0.020  1.514
 ECY  CAU   OBA  single    1.419  0.020  1.419
 ECY  CBK   CBD  aromatic  1.390  0.020  1.390
 ECY  CAJ   CAM  aromatic  1.386  0.020  1.386
 ECY  CAJ   CAL  aromatic  1.390  0.020  1.390
 ECY  CAM   CBJ  aromatic  1.395  0.020  1.395
 ECY  OAH   CBB  deloc     1.246  0.020  1.246
 ECY  CAV   CAS  single    1.531  0.020  1.531
 ECY  CAV   CBM  single    1.493  0.020  1.493
 ECY  CBH   OBA  single    1.346  0.020  1.346
 ECY  CBH   CAP  aromatic  1.390  0.020  1.390
 ECY  CAL   CBG  aromatic  1.389  0.020  1.389
 ECY  CBJ   CBB  single    1.524  0.020  1.524
 ECY  CBJ   CAR  aromatic  1.389  0.020  1.389
 ECY  CBD   CAP  aromatic  1.394  0.020  1.394
 ECY  CBD   CAA  single    1.499  0.020  1.499
 ECY  CBB   OAF  deloc     1.246  0.020  1.246
 ECY  CBG   CAR  aromatic  1.392  0.020  1.392
 ECY  CBG   CAY  single    1.507  0.020  1.507
 ECY  OAG   CBC  double    1.225  0.020  1.225
 ECY  CBM   CBO  aromatic  1.369  0.020  1.369
 ECY  CBM   CBP  aromatic  1.426  0.020  1.426
 ECY  CBC   NBR  single    1.351  0.020  1.351
 ECY  CBC   CBO  single    1.487  0.020  1.487
 ECY  CAY   NBR  single    1.454  0.020  1.454
 ECY  CAO   CBP  aromatic  1.399  0.020  1.399
 ECY  CAO   CAK  aromatic  1.377  0.020  1.377
 ECY  NBR   CAW  single    1.457  0.020  1.457
 ECY  CBO   NBT  aromatic  1.381  0.020  1.381
 ECY  CBP   CBQ  aromatic  1.416  0.020  1.416
 ECY  CAK   CAN  aromatic  1.403  0.020  1.403
 ECY  CAW   CAT  single    1.526  0.020  1.526
 ECY  NBT   CBQ  aromatic  1.370  0.020  1.370
 ECY  NBT   CAX  single    1.452  0.020  1.452
 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    1.472  0.020  1.472
 ECY  CAC   CBF  single    1.489  0.020  1.489
 ECY  CBN   CBF  aromatic  1.411  0.020  1.411
 ECY  CBN   CBI  aromatic  1.382  0.020  1.382
 ECY  CBF   NAZ  aromatic  1.320  0.020  1.320
 ECY  CBI   CAD  single    1.485  0.020  1.485
 ECY  CBI   NBS  aromatic  1.348  0.020  1.348
 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

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   107.94  3.000
 ECY  H3    CAA  H1   108.01  3.000
 ECY  H2    CAA  H1   107.06  3.000
 ECY  H3    CAA  CBD  110.72  3.000
 ECY  H2    CAA  CBD  111.53  3.000
 ECY  H1    CAA  CBD  111.40  3.000
 ECY  H6    CAB  H5   107.97  3.000
 ECY  H6    CAB  H4   107.87  3.000
 ECY  H5    CAB  H4   106.98  3.000
 ECY  H6    CAB  CBE  110.78  3.000
 ECY  H5    CAB  CBE  111.45  3.000
 ECY  H4    CAB  CBE  111.60  3.000
 ECY  H9    CAC  H8   108.15  3.000
 ECY  H9    CAC  H7   107.95  3.000
 ECY  H8    CAC  H7   106.79  3.000
 ECY  H9    CAC  CBF  111.03  3.000
 ECY  H8    CAC  CBF  111.45  3.000
 ECY  H7    CAC  CBF  111.29  3.000
 ECY  H12   CAD  H11  107.72  3.000
 ECY  H12   CAD  H10  107.52  3.000
 ECY  H11   CAD  H10  107.65  3.000
 ECY  H12   CAD  CBI  112.11  3.000
 ECY  H11   CAD  CBI  109.96  3.000
 ECY  H10   CAD  CBI  111.68  3.000
 ECY  H15   CAE  H14  108.64  3.000
 ECY  H15   CAE  H13  108.78  3.000
 ECY  H14   CAE  H13  109.00  3.000
 ECY  H15   CAE  NBS  110.15  3.000
 ECY  H14   CAE  NBS  108.79  3.000
 ECY  H13   CAE  NBS  111.43  3.000
 ECY  H16   CAJ  CAM  120.04  3.000
 ECY  H16   CAJ  CAL  119.81  3.000
 ECY  CAM   CAJ  CAL  120.15  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  119.90  3.000
 ECY  H18   CAL  CAJ  120.01  3.000
 ECY  CBG   CAL  CAJ  120.10  3.000
 ECY  H19   CAM  CBJ  119.53  3.000
 ECY  H19   CAM  CAJ  119.88  3.000
 ECY  CBJ   CAM  CAJ  120.59  3.000
 ECY  H20   CAN  CBL  117.98  3.000
 ECY  H20   CAN  CAK  119.11  3.000
 ECY  CBL   CAN  CAK  122.91  3.000
 ECY  H21   CAO  CBP  120.68  3.000
 ECY  H21   CAO  CAK  120.67  3.000
 ECY  CBP   CAO  CAK  118.65  3.000
 ECY  H22   CAP  CBH  121.33  3.000
 ECY  H22   CAP  CBD  117.96  3.000
 ECY  CBH   CAP  CBD  120.71  3.000
 ECY  H23   CAQ  CBH  119.28  3.000
 ECY  H23   CAQ  CBE  119.47  3.000
 ECY  CBH   CAQ  CBE  121.26  3.000
 ECY  H24   CAR  CBJ  118.81  3.000
 ECY  H24   CAR  CBG  119.61  3.000
 ECY  CBJ   CAR  CBG  121.58  3.000
 ECY  H26   CAS  H25  107.09  3.000
 ECY  H26   CAS  CAV  109.31  3.000
 ECY  H25   CAS  CAV  109.82  3.000
 ECY  H26   CAS  CAU  109.87  3.000
 ECY  H25   CAS  CAU  109.53  3.000
 ECY  CAV   CAS  CAU  111.14  3.000
 ECY  H28   CAT  H27  107.42  3.000
 ECY  H28   CAT  CAX  108.32  3.000
 ECY  H27   CAT  CAX  110.50  3.000
 ECY  H28   CAT  CAW  110.94  3.000
 ECY  H27   CAT  CAW  108.23  3.000
 ECY  CAX   CAT  CAW  111.36  3.000
 ECY  H30   CAU  H29  107.51  3.000
 ECY  H30   CAU  OBA  110.38  3.000
 ECY  H29   CAU  OBA  110.30  3.000
 ECY  H30   CAU  CAS  110.32  3.000
 ECY  H29   CAU  CAS  110.23  3.000
 ECY  OBA   CAU  CAS  108.11  3.000
 ECY  H32   CAV  H31  106.29  3.000
 ECY  H32   CAV  CBM  109.27  3.000
 ECY  H31   CAV  CBM  110.41  3.000
 ECY  H32   CAV  CAS  109.29  3.000
 ECY  H31   CAV  CAS  109.67  3.000
 ECY  CBM   CAV  CAS  111.75  3.000
 ECY  H34   CAW  H33  105.76  3.000
 ECY  H34   CAW  NBR  108.99  3.000
 ECY  H33   CAW  NBR  107.83  3.000
 ECY  H34   CAW  CAT  110.12  3.000
 ECY  H33   CAW  CAT  110.03  3.000
 ECY  NBR   CAW  CAT  113.76  3.000
 ECY  H36   CAX  H35  106.21  3.000
 ECY  H36   CAX  NBT  108.50  3.000
 ECY  H35   CAX  NBT  109.25  3.000
 ECY  H36   CAX  CAT  110.43  3.000
 ECY  H35   CAX  CAT  110.61  3.000
 ECY  NBT   CAX  CAT  111.66  3.000
 ECY  H38   CAY  H37  107.14  3.000
 ECY  H38   CAY  NBR  109.25  3.000
 ECY  H37   CAY  NBR  108.25  3.000
 ECY  H38   CAY  CBG  110.33  3.000
 ECY  H37   CAY  CBG  110.68  3.000
 ECY  NBR   CAY  CBG  111.07  3.000
 ECY  OAH   CBB  OAF  126.83  3.000
 ECY  OAF   CBB  CBJ  116.54  3.000
 ECY  OAH   CBB  CBJ  116.63  3.000
 ECY  OAG   CBC  NBR  123.65  3.000
 ECY  NBR   CBC  CBO  116.12  3.000
 ECY  OAG   CBC  CBO  120.23  3.000
 ECY  CBK   CBD  CAP  118.25  3.000
 ECY  CAP   CBD  CAA  119.81  3.000
 ECY  CBK   CBD  CAA  121.93  3.000
 ECY  CBK   CBE  CAQ  117.86  3.000
 ECY  CBK   CBE  CAB  121.84  3.000
 ECY  CAQ   CBE  CAB  120.30  3.000
 ECY  NAZ   CBF  CBN  110.65  3.000
 ECY  NAZ   CBF  CAC  122.01  3.000
 ECY  CBN   CBF  CAC  127.34  3.000
 ECY  CAY   CBG  CAR  119.74  3.000
 ECY  CAY   CBG  CAL  121.14  3.000
 ECY  CAR   CBG  CAL  119.08  3.000
 ECY  OBA   CBH  CAQ  116.18  3.000
 ECY  OBA   CBH  CAP  124.31  3.000
 ECY  CAQ   CBH  CAP  119.51  3.000
 ECY  NBS   CBI  CBN  106.08  3.000
 ECY  NBS   CBI  CAD  123.59  3.000
 ECY  CBN   CBI  CAD  130.31  3.000
 ECY  CBB   CBJ  CAR  120.52  3.000
 ECY  CAR   CBJ  CAM  118.49  3.000
 ECY  CBB   CBJ  CAM  120.99  3.000
 ECY  CLAI  CBK  CBE  118.73  3.000
 ECY  CLAI  CBK  CBD  118.86  3.000
 ECY  CBE   CBK  CBD  122.41  3.000
 ECY  CBQ   CBL  CBN  124.01  3.000
 ECY  CBN   CBL  CAN  119.55  3.000
 ECY  CBQ   CBL  CAN  116.43  3.000
 ECY  CBP   CBM  CBO  105.77  3.000
 ECY  CBP   CBM  CAV  125.32  3.000
 ECY  CBO   CBM  CAV  128.65  3.000
 ECY  CBL   CBN  CBI  127.85  3.000
 ECY  CBI   CBN  CBF  104.84  3.000
 ECY  CBL   CBN  CBF  127.30  3.000
 ECY  NBT   CBO  CBM  110.51  3.000
 ECY  NBT   CBO  CBC  121.99  3.000
 ECY  CBM   CBO  CBC  127.50  3.000
 ECY  CBQ   CBP  CBM  107.90  3.000
 ECY  CBQ   CBP  CAO  120.42  3.000
 ECY  CBM   CBP  CAO  131.67  3.000
 ECY  NBT   CBQ  CBP  107.19  3.000
 ECY  NBT   CBQ  CBL  131.63  3.000
 ECY  CBP   CBQ  CBL  121.17  3.000
 ECY  NBS   NAZ  CBF  105.80  3.000
 ECY  CBC   NBR  CAY  120.97  3.000
 ECY  CAY   NBR  CAW  117.42  3.000
 ECY  CBC   NBR  CAW  121.61  3.000
 ECY  NAZ   NBS  CBI  112.62  3.000
 ECY  NAZ   NBS  CAE  120.13  3.000
 ECY  CBI   NBS  CAE  127.15  3.000
 ECY  CBQ   NBT  CBO  108.61  3.000
 ECY  CBQ   NBT  CAX  129.53  3.000
 ECY  CBO   NBT  CAX  121.85  3.000
 ECY  CBH   OBA  CAU  119.05  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  Var_01    NBR   CAY  CBG  CAL   113.34  30.0  2
 ECY  Var_02    OAH   CBB  CBJ  CAM  -179.34  30.0  2
 ECY  Var_03    CBO   CBM  CAV  CAS    95.63  30.0  2
 ECY  Var_04    H1    CAA  CBD  CAP   119.12  30.0  2
 ECY  Var_05    H4    CAB  CBE  CAQ   120.67  30.0  2
 ECY  Var_06    H13   CAE  NBS  CBI    83.06  30.0  2
 ECY  Var_07    H7    CAC  CBF  CBN   -68.34  30.0  2
 ECY  Var_08    H10   CAD  CBI  CBN  -109.64  30.0  2
 ECY  Var_09    CBM   CAV  CAS  CAU   178.01  30.0  2
 ECY  Var_10    H29   CAU  OBA  CBH    58.56  30.0  2
 ECY  Var_11    OBA   CAU  CAS  CAV  -179.30  30.0  1

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

