# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 08:32:57 2020
#   Inital geometry file: a 149 line input string
#   Ligand name: 2-chloro-N-[5-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-2-(morpholin-4-yl)phenyl]benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nnc2n1nc(c3ccc(N4CCOCC4)c(N[S](=O)(=O)c5ccccc5Cl)c3)c6ccccc26
#
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
 Y1Z  Y1Z  2-chloro-N-[5-(3-methyl[1,2,4]triazolo[3,4-a]phthalazin-6-yl)-2-(morpholin-4-yl)phenyl]benzenesulfonamide  ligand  60  37  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Y1Z
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
 Y1Z  OBD  O   OS    0  -0.632   3.1948   1.9975   2.4153
 Y1Z  SBB  S   S     0   1.378   1.9039   1.5166   1.9677
 Y1Z  OBC  O   OS    0  -0.632   0.8119   1.4021   2.9160
 Y1Z  CBE  C   CR6   0  -0.138   1.3199   2.5410   0.6355
 Y1Z  CBF  C   CR16  0  -0.250   0.0946   3.1778   0.7886
 Y1Z  CBG  C   CR16  0  -0.237  -0.3736   4.0301  -0.1983
 Y1Z  CBH  C   CR16  0  -0.246   0.3748   4.2345  -1.3467
 Y1Z  CBI  C   CR16  0  -0.192   1.5972   3.5990  -1.5103
 Y1Z  CBJ  C   CR6   0  -0.019   2.0749   2.7635  -0.5152
 Y1Z  CL   CL  CL    0  -0.088   3.6117   2.0151  -0.7491
 Y1Z  NAU  N   NC1   0  -0.848   2.1933   0.0296   1.3259
 Y1Z  CAS  C   CR6   0   0.334   1.3054  -0.7182   0.5464
 Y1Z  CAR  C   CR6   0   0.252   1.9068  -1.6433  -0.3229
 Y1Z  NAV  N   NT    0  -0.546   3.3212  -1.6988  -0.3236
 Y1Z  CBA  C   CH2   0  -0.313   3.9473  -1.6637  -1.6382
 Y1Z  CAZ  C   CH2   0  -0.186   5.4459  -1.5170  -1.4600
 Y1Z  OAY  O   O2    0  -0.482   5.9759  -2.5672  -0.6827
 Y1Z  CAX  C   CH2   0  -0.189   5.3741  -2.6138   0.5912
 Y1Z  CAW  C   CH2   0  -0.321   3.8691  -2.7796   0.4943
 Y1Z  CAQ  C   CR16  0  -0.270   1.1066  -2.4495  -1.1160
 Y1Z  CAP  C   CR16  0  -0.287  -0.2758  -2.3504  -1.0620
 Y1Z  CAO  C   CR6   0   0.022  -0.8644  -1.4325  -0.2036
 Y1Z  CAT  C   CR16  0  -0.336  -0.0780  -0.6160   0.6057
 Y1Z  CAG  C   CR6   0   0.174  -2.3411  -1.3578  -0.1165
 Y1Z  CAD  C   CR66  0   0.077  -3.0573  -0.1441  -0.4781
 Y1Z  CAC  C   CR16  0  -0.318  -2.4085   0.9957  -0.9695
 Y1Z  CAB  C   CR16  0  -0.230  -3.1397   2.1100  -1.3227
 Y1Z  CAA  C   CR16  0  -0.238  -4.5298   2.1196  -1.1892
 Y1Z  CAF  C   CR16  0  -0.293  -5.1919   1.0062  -0.7173
 Y1Z  CAE  C   CR66  0   0.068  -4.4605  -0.1287  -0.3690
 Y1Z  CAJ  C   CR56  0   0.437  -5.0701  -1.3408   0.0820
 Y1Z  NAI  N   N     0  -0.404  -4.2564  -2.4016   0.3472
 Y1Z  NAH  N   N     0  -0.228  -2.9191  -2.4438   0.2684
 Y1Z  NAM  N   N     0  -0.327  -6.3108  -1.6833   0.2942
 Y1Z  NAL  N   N     0  -0.323  -6.3061  -2.9766   0.7020
 Y1Z  CAK  C   CR5   0   0.406  -5.0771  -3.4137   0.7367
 Y1Z  CAN  C   CH3   0  -0.741  -4.6037  -4.7594   1.1224
 Y1Z  H1   H   HCR6  0   0.299  -0.4975   3.0139   1.6778
 Y1Z  H2   H   HCR6  0   0.287  -1.3230   4.5295  -0.0653
 Y1Z  H3   H   HCR6  0   0.288   0.0122   4.8925  -2.1246
 Y1Z  H4   H   HCR6  0   0.298   2.1820   3.7582  -2.4055
 Y1Z  H5   H   HNC1  0   0.417   3.1575  -0.1268   1.0251
 Y1Z  H6   H   HCH2  0   0.223   3.7384  -2.5703  -2.2236
 Y1Z  H7   H   HCH2  0   0.253   3.5612  -0.8113  -2.1987
 Y1Z  H8   H   HCH2  0   0.245   5.9424  -1.5447  -2.4308
 Y1Z  H9   H   HCH2  0   0.200   5.6635  -0.5448  -0.9948
 Y1Z  H10  H   HCH2  0   0.245   5.8075  -3.4584   1.1281
 Y1Z  H11  H   HCH2  0   0.206   5.6009  -1.6989   1.1575
 Y1Z  H12  H   HCH2  0   0.260   3.4399  -2.7325   1.4972
 Y1Z  H13  H   HCH2  0   0.230   3.6193  -3.7647   0.0745
 Y1Z  H14  H   HCR6  0   0.271   1.5657  -3.1653  -1.7865
 Y1Z  H15  H   HCR6  0   0.265  -0.8917  -2.9836  -1.6862
 Y1Z  H16  H   HCR6  0   0.288  -0.5572   0.0706   1.2903
 Y1Z  H17  H   HCR6  0   0.266  -1.3342   1.0018  -1.0898
 Y1Z  H18  H   HCR6  0   0.272  -2.6343   2.9811  -1.7151
 Y1Z  H19  H   HCR6  0   0.279  -5.0901   3.0015  -1.4688
 Y1Z  H20  H   HCR6  0   0.270  -6.2696   1.0012  -0.6251
 Y1Z  H21  H   HCH3  0   0.268  -4.0845  -5.2474   0.2972
 Y1Z  H22  H   HCH3  0   0.267  -3.9135  -4.7087   1.9648
 Y1Z  H23  H   HCH3  0   0.270  -5.4537  -5.3739   1.4084

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
 Y1Z  CBA  CAZ  single    1.516  0.020  1.516
 Y1Z  CBA  NAV  single    1.457  0.020  1.457
 Y1Z  CAZ  OAY  single    1.410  0.020  1.410
 Y1Z  CAN  CAK  single    1.478  0.020  1.478
 Y1Z  OAY  CAX  single    1.410  0.020  1.410
 Y1Z  CAQ  CAP  aromatic  1.387  0.020  1.387
 Y1Z  CAQ  CAR  aromatic  1.385  0.020  1.385
 Y1Z  CAP  CAO  aromatic  1.388  0.020  1.388
 Y1Z  CAK  NAL  aromatic  1.305  0.020  1.305
 Y1Z  CAK  NAI  aromatic  1.360  0.020  1.360
 Y1Z  NAV  CAR  single    1.416  0.020  1.416
 Y1Z  NAV  CAW  single    1.462  0.020  1.462
 Y1Z  NAH  NAI  aromatic  1.340  0.020  1.340
 Y1Z  NAH  CAG  aromatic  1.289  0.020  1.289
 Y1Z  NAL  NAM  aromatic  1.356  0.020  1.356
 Y1Z  CAR  CAS  aromatic  1.405  0.020  1.405
 Y1Z  NAI  CAJ  aromatic  1.363  0.020  1.363
 Y1Z  CAX  CAW  single    1.517  0.020  1.517
 Y1Z  CAO  CAG  single    1.481  0.020  1.481
 Y1Z  CAO  CAT  aromatic  1.393  0.020  1.393
 Y1Z  CAG  CAD  aromatic  1.455  0.020  1.455
 Y1Z  NAM  CAJ  aromatic  1.304  0.020  1.304
 Y1Z  CAJ  CAE  aromatic  1.430  0.020  1.430
 Y1Z  CAS  CAT  aromatic  1.388  0.020  1.388
 Y1Z  CAS  NAU  single    1.398  0.020  1.398
 Y1Z  CAD  CAE  aromatic  1.408  0.020  1.408
 Y1Z  CAD  CAC  aromatic  1.401  0.020  1.401
 Y1Z  CAE  CAF  aromatic  1.394  0.020  1.394
 Y1Z  CAC  CAB  aromatic  1.379  0.020  1.379
 Y1Z  NAU  SBB  single    1.645  0.020  1.645
 Y1Z  CAF  CAA  aromatic  1.379  0.020  1.379
 Y1Z  CAB  CAA  aromatic  1.397  0.020  1.397
 Y1Z  OBD  SBB  double    1.448  0.020  1.448
 Y1Z  SBB  OBC  double    1.451  0.020  1.451
 Y1Z  SBB  CBE  single    1.779  0.020  1.779
 Y1Z  CBF  CBE  aromatic  1.389  0.020  1.389
 Y1Z  CBF  CBG  aromatic  1.386  0.020  1.386
 Y1Z  CBE  CBJ  aromatic  1.394  0.020  1.394
 Y1Z  CBG  CBH  aromatic  1.386  0.020  1.386
 Y1Z  CBJ  CL   single    1.725  0.020  1.725
 Y1Z  CBJ  CBI  aromatic  1.384  0.020  1.384
 Y1Z  CBH  CBI  aromatic  1.387  0.020  1.387
 Y1Z  CBF  H1   single    0.930  0.020  1.080
 Y1Z  CBG  H2   single    0.930  0.020  1.080
 Y1Z  CBH  H3   single    0.930  0.020  1.080
 Y1Z  CBI  H4   single    0.930  0.020  1.080
 Y1Z  NAU  H5   single    0.890  0.020  1.040
 Y1Z  CBA  H6   single    0.970  0.020  1.090
 Y1Z  CBA  H7   single    0.970  0.020  1.090
 Y1Z  CAZ  H8   single    0.970  0.020  1.090
 Y1Z  CAZ  H9   single    0.970  0.020  1.090
 Y1Z  CAX  H10  single    0.970  0.020  1.090
 Y1Z  CAX  H11  single    0.970  0.020  1.090
 Y1Z  CAW  H12  single    0.970  0.020  1.090
 Y1Z  CAW  H13  single    0.970  0.020  1.090
 Y1Z  CAQ  H14  single    0.930  0.020  1.080
 Y1Z  CAP  H15  single    0.930  0.020  1.080
 Y1Z  CAT  H16  single    0.930  0.020  1.080
 Y1Z  CAC  H17  single    0.930  0.020  1.080
 Y1Z  CAB  H18  single    0.930  0.020  1.080
 Y1Z  CAA  H19  single    0.930  0.020  1.080
 Y1Z  CAF  H20  single    0.930  0.020  1.080
 Y1Z  CAN  H21  single    0.970  0.020  1.090
 Y1Z  CAN  H22  single    0.970  0.020  1.090
 Y1Z  CAN  H23  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
 Y1Z  NAU  SBB  CBE  106.62  3.000
 Y1Z  CBE  SBB  OBC  106.73  3.000
 Y1Z  NAU  SBB  OBC  108.42  3.000
 Y1Z  CBE  SBB  OBD  109.44  3.000
 Y1Z  OBC  SBB  OBD  119.67  3.000
 Y1Z  NAU  SBB  OBD  105.30  3.000
 Y1Z  CBJ  CBE  CBF  119.70  3.000
 Y1Z  CBJ  CBE  SBB  122.15  3.000
 Y1Z  CBF  CBE  SBB  118.09  3.000
 Y1Z  H1   CBF  CBG  119.61  3.000
 Y1Z  H1   CBF  CBE  120.29  3.000
 Y1Z  CBG  CBF  CBE  120.10  3.000
 Y1Z  H2   CBG  CBH  120.54  3.000
 Y1Z  H2   CBG  CBF  119.56  3.000
 Y1Z  CBH  CBG  CBF  119.90  3.000
 Y1Z  H3   CBH  CBI  119.29  3.000
 Y1Z  H3   CBH  CBG  120.31  3.000
 Y1Z  CBI  CBH  CBG  120.40  3.000
 Y1Z  H4   CBI  CBJ  119.83  3.000
 Y1Z  H4   CBI  CBH  120.45  3.000
 Y1Z  CBJ  CBI  CBH  119.72  3.000
 Y1Z  CL   CBJ  CBI  118.15  3.000
 Y1Z  CBI  CBJ  CBE  120.18  3.000
 Y1Z  CL   CBJ  CBE  121.67  3.000
 Y1Z  H5   NAU  CAS  110.68  3.000
 Y1Z  H5   NAU  SBB  114.77  3.000
 Y1Z  CAS  NAU  SBB  126.10  3.000
 Y1Z  CAT  CAS  CAR  120.10  3.000
 Y1Z  CAT  CAS  NAU  124.72  3.000
 Y1Z  CAR  CAS  NAU  115.17  3.000
 Y1Z  CAQ  CAR  NAV  123.64  3.000
 Y1Z  NAV  CAR  CAS  117.00  3.000
 Y1Z  CAQ  CAR  CAS  119.36  3.000
 Y1Z  CAW  NAV  CBA  111.20  3.000
 Y1Z  CAW  NAV  CAR  113.78  3.000
 Y1Z  CBA  NAV  CAR  115.41  3.000
 Y1Z  H7   CBA  H6   107.67  3.000
 Y1Z  H7   CBA  CAZ  109.55  3.000
 Y1Z  H6   CBA  CAZ  109.29  3.000
 Y1Z  H7   CBA  NAV  109.29  3.000
 Y1Z  H6   CBA  NAV  112.27  3.000
 Y1Z  CAZ  CBA  NAV  108.73  3.000
 Y1Z  H9   CAZ  H8   108.00  3.000
 Y1Z  H9   CAZ  OAY  110.54  3.000
 Y1Z  H8   CAZ  OAY  107.49  3.000
 Y1Z  H9   CAZ  CBA  109.32  3.000
 Y1Z  H8   CAZ  CBA  110.05  3.000
 Y1Z  OAY  CAZ  CBA  111.36  3.000
 Y1Z  CAX  OAY  CAZ  111.24  3.000
 Y1Z  H11  CAX  H10  107.99  3.000
 Y1Z  H11  CAX  CAW  109.17  3.000
 Y1Z  H10  CAX  CAW  109.94  3.000
 Y1Z  H11  CAX  OAY  110.48  3.000
 Y1Z  H10  CAX  OAY  107.50  3.000
 Y1Z  CAW  CAX  OAY  111.68  3.000
 Y1Z  H13  CAW  H12  107.46  3.000
 Y1Z  H13  CAW  CAX  110.34  3.000
 Y1Z  H12  CAW  CAX  109.06  3.000
 Y1Z  H13  CAW  NAV  111.32  3.000
 Y1Z  H12  CAW  NAV  109.55  3.000
 Y1Z  CAX  CAW  NAV  109.07  3.000
 Y1Z  H14  CAQ  CAP  119.60  3.000
 Y1Z  H14  CAQ  CAR  119.62  3.000
 Y1Z  CAP  CAQ  CAR  120.79  3.000
 Y1Z  H15  CAP  CAO  120.18  3.000
 Y1Z  H15  CAP  CAQ  120.22  3.000
 Y1Z  CAO  CAP  CAQ  119.60  3.000
 Y1Z  CAG  CAO  CAT  119.95  3.000
 Y1Z  CAT  CAO  CAP  120.51  3.000
 Y1Z  CAG  CAO  CAP  119.51  3.000
 Y1Z  H16  CAT  CAO  119.33  3.000
 Y1Z  H16  CAT  CAS  121.01  3.000
 Y1Z  CAO  CAT  CAS  119.65  3.000
 Y1Z  NAH  CAG  CAD  123.80  3.000
 Y1Z  CAD  CAG  CAO  121.21  3.000
 Y1Z  NAH  CAG  CAO  114.97  3.000
 Y1Z  CAE  CAD  CAC  118.69  3.000
 Y1Z  CAC  CAD  CAG  122.56  3.000
 Y1Z  CAE  CAD  CAG  118.72  3.000
 Y1Z  H17  CAC  CAB  119.60  3.000
 Y1Z  H17  CAC  CAD  120.26  3.000
 Y1Z  CAB  CAC  CAD  120.13  3.000
 Y1Z  H18  CAB  CAA  119.64  3.000
 Y1Z  H18  CAB  CAC  119.76  3.000
 Y1Z  CAA  CAB  CAC  120.59  3.000
 Y1Z  H19  CAA  CAF  119.88  3.000
 Y1Z  H19  CAA  CAB  119.77  3.000
 Y1Z  CAF  CAA  CAB  120.35  3.000
 Y1Z  H20  CAF  CAE  119.84  3.000
 Y1Z  H20  CAF  CAA  120.76  3.000
 Y1Z  CAE  CAF  CAA  119.40  3.000
 Y1Z  CAJ  CAE  CAF  123.04  3.000
 Y1Z  CAF  CAE  CAD  120.83  3.000
 Y1Z  CAJ  CAE  CAD  116.12  3.000
 Y1Z  NAM  CAJ  NAI  109.38  3.000
 Y1Z  NAM  CAJ  CAE  132.80  3.000
 Y1Z  NAI  CAJ  CAE  117.82  3.000
 Y1Z  CAK  NAI  NAH  126.55  3.000
 Y1Z  NAH  NAI  CAJ  127.50  3.000
 Y1Z  CAK  NAI  CAJ  105.94  3.000
 Y1Z  NAI  NAH  CAG  116.00  3.000
 Y1Z  NAL  NAM  CAJ  107.22  3.000
 Y1Z  CAK  NAL  NAM  109.31  3.000
 Y1Z  CAN  CAK  NAL  127.86  3.000
 Y1Z  NAL  CAK  NAI  108.15  3.000
 Y1Z  CAN  CAK  NAI  123.99  3.000
 Y1Z  H23  CAN  H22  108.54  3.000
 Y1Z  H23  CAN  H21  108.57  3.000
 Y1Z  H22  CAN  H21  107.72  3.000
 Y1Z  H23  CAN  CAK  109.44  3.000
 Y1Z  H22  CAN  CAK  111.23  3.000
 Y1Z  H21  CAN  CAK  111.26  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
 Y1Z  CONST_01  CBH  CBG  CBF  CBE     0.00   0.0  0
 Y1Z  CONST_02  CBH  CBI  CBJ  CBE     0.00   0.0  0
 Y1Z  CONST_03  CBI  CBJ  CBE  CBF     0.00   0.0  0
 Y1Z  CONST_04  CBI  CBH  CBG  CBF     0.00   0.0  0
 Y1Z  CONST_05  CBJ  CBE  CBF  CBG     0.00   0.0  0
 Y1Z  CONST_06  CBJ  CBI  CBH  CBG     0.00   0.0  0
 Y1Z  CONST_07  CAP  CAQ  CAR  CAS     0.00   0.0  0
 Y1Z  CONST_08  CAP  CAO  CAT  CAS     0.00   0.0  0
 Y1Z  CONST_09  CAG  CAO  CAT  CAS   180.00   0.0  0
 Y1Z  CONST_10  CAO  CAP  CAQ  CAR     0.00   0.0  0
 Y1Z  CONST_11  CAO  CAT  CAS  CAR     0.00   0.0  0
 Y1Z  CONST_12  CAG  CAO  CAP  CAQ   180.00   0.0  0
 Y1Z  CONST_13  CAT  CAO  CAP  CAQ     0.00   0.0  0
 Y1Z  CONST_14  CAT  CAS  CAR  CAQ     0.00   0.0  0
 Y1Z  CONST_17  NAI  NAH  CAG  CAO   180.00   0.0  0
 Y1Z  CONST_18  CAE  CAD  CAG  CAO   180.00   0.0  0
 Y1Z  CONST_19  CAC  CAD  CAG  CAO     0.00   0.0  0
 Y1Z  CONST_22  CAK  NAI  NAH  CAG   180.00   0.0  0
 Y1Z  CONST_23  CAJ  NAI  NAH  CAG     0.00   0.0  0
 Y1Z  CONST_24  CAJ  CAE  CAD  CAG     0.00   0.0  0
 Y1Z  CONST_25  CAF  CAE  CAD  CAG   180.00   0.0  0
 Y1Z  CONST_26  CAB  CAC  CAD  CAG   180.00   0.0  0
 Y1Z  CONST_27  NAI  NAH  CAG  CAD     0.00   0.0  0
 Y1Z  CONST_28  NAI  CAJ  CAE  CAD     0.00   0.0  0
 Y1Z  CONST_29  NAM  CAJ  CAE  CAD   180.00   0.0  0
 Y1Z  CONST_30  CAA  CAF  CAE  CAD     0.00   0.0  0
 Y1Z  CONST_31  CAA  CAB  CAC  CAD     0.00   0.0  0
 Y1Z  CONST_32  NAH  CAG  CAD  CAC   180.00   0.0  0
 Y1Z  CONST_33  CAJ  CAE  CAD  CAC   180.00   0.0  0
 Y1Z  CONST_34  CAF  CAE  CAD  CAC     0.00   0.0  0
 Y1Z  CONST_35  CAF  CAA  CAB  CAC     0.00   0.0  0
 Y1Z  CONST_36  CAE  CAD  CAC  CAB     0.00   0.0  0
 Y1Z  CONST_37  CAE  CAF  CAA  CAB     0.00   0.0  0
 Y1Z  CONST_38  CAJ  CAE  CAF  CAA   180.00   0.0  0
 Y1Z  CONST_39  NAI  CAJ  CAE  CAF   180.00   0.0  0
 Y1Z  CONST_40  NAM  CAJ  CAE  CAF     0.00   0.0  0
 Y1Z  CONST_41  CAK  NAI  CAJ  CAE   180.00   0.0  0
 Y1Z  CONST_42  NAH  NAI  CAJ  CAE     0.00   0.0  0
 Y1Z  CONST_43  NAL  NAM  CAJ  CAE   180.00   0.0  0
 Y1Z  CONST_44  NAH  CAG  CAD  CAE     0.00   0.0  0
 Y1Z  CONST_45  NAL  CAK  NAI  CAJ     0.00   0.0  0
 Y1Z  CONST_46  CAK  NAL  NAM  CAJ     0.00   0.0  0
 Y1Z  CONST_47  NAM  NAL  CAK  NAI     0.00   0.0  0
 Y1Z  CONST_48  NAL  NAM  CAJ  NAI     0.00   0.0  0
 Y1Z  CONST_49  NAL  CAK  NAI  NAH   180.00   0.0  0
 Y1Z  CONST_50  NAM  CAJ  NAI  NAH   180.00   0.0  0
 Y1Z  CONST_51  CAK  NAI  CAJ  NAM     0.00   0.0  0
 Y1Z  CONST_52  CAP  CAQ  CAR  NAV   180.00   0.0  0
 Y1Z  CONST_53  CAT  CAS  CAR  NAV   180.00   0.0  0
 Y1Z  CONST_54  CBG  CBF  CBE  SBB   180.00   0.0  0
 Y1Z  CONST_55  CBI  CBJ  CBE  SBB   180.00   0.0  0
 Y1Z  CONST_56  CL   CBJ  CBE  CBF   180.00   0.0  0
 Y1Z  CONST_57  CL   CBJ  CBI  CBH   180.00   0.0  0
 Y1Z  CONST_58  CAQ  CAR  CAS  NAU   180.00   0.0  0
 Y1Z  CONST_59  NAV  CAR  CAS  NAU     0.00   0.0  0
 Y1Z  CONST_60  CAO  CAT  CAS  NAU   180.00   0.0  0
 Y1Z  CONST_61  CAN  CAK  NAI  CAJ   180.00   0.0  0
 Y1Z  CONST_62  CAN  CAK  NAI  NAH     0.00   0.0  0
 Y1Z  CONST_63  CAN  CAK  NAL  NAM   180.00   0.0  0
 Y1Z  CONST_64  H2   CBG  CBF  CBE   180.00   0.0  0
 Y1Z  CONST_65  H4   CBI  CBJ  CBE   180.00   0.0  0
 Y1Z  CONST_66  H3   CBH  CBG  CBF   180.00   0.0  0
 Y1Z  CONST_67  H1   CBF  CBG  CBH   180.00   0.0  0
 Y1Z  CONST_68  H14  CAQ  CAR  CAS   180.00   0.0  0
 Y1Z  CONST_69  H15  CAP  CAQ  CAR   180.00   0.0  0
 Y1Z  CONST_70  H16  CAT  CAS  CAR   180.00   0.0  0
 Y1Z  CONST_71  H17  CAC  CAD  CAG     0.00   0.0  0
 Y1Z  CONST_72  H20  CAF  CAE  CAD   180.00   0.0  0
 Y1Z  CONST_73  H18  CAB  CAC  CAD   180.00   0.0  0
 Y1Z  CONST_74  H19  CAA  CAB  CAC   180.00   0.0  0
 Y1Z  CONST_77  H5   NAU  CAS  CAR     0.00   0.0  0
 Y1Z  Var_01    CBA  NAV  CAR  CAS  -131.37  30.0  2
 Y1Z  Var_02    CAZ  CBA  NAV  CAR   171.46  30.0  1
 Y1Z  Var_03    CAX  CAW  NAV  CAR  -171.39  30.0  1
 Y1Z  Var_04    OAY  CAZ  CBA  NAV    57.73  30.0  1
 Y1Z  Var_05    OAY  CAX  CAW  NAV   -56.04  30.0  1
 Y1Z  Var_06    CAW  CAX  OAY  CAZ    57.88  30.0  1
 Y1Z  Var_07    CBF  CBE  SBB  OBD  -122.18  30.0  2
 Y1Z  Var_08    CAS  NAU  SBB  CBE   -51.07  30.0  2
 Y1Z  Var_09    H21  CAN  CAK  NAI   -61.07  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
 Y1Z  plan-1  SBB  0.020
 Y1Z  plan-1  CBE  0.020
 Y1Z  plan-1  CBF  0.020
 Y1Z  plan-1  CBG  0.020
 Y1Z  plan-1  CBH  0.020
 Y1Z  plan-1  CBI  0.020
 Y1Z  plan-1  CBJ  0.020
 Y1Z  plan-1  CL   0.020
 Y1Z  plan-1  H1   0.020
 Y1Z  plan-1  H2   0.020
 Y1Z  plan-1  H3   0.020
 Y1Z  plan-1  H4   0.020
 Y1Z  plan-2  NAU  0.020
 Y1Z  plan-2  CAS  0.020
 Y1Z  plan-2  CAR  0.020
 Y1Z  plan-2  NAV  0.020
 Y1Z  plan-2  CAQ  0.020
 Y1Z  plan-2  CAP  0.020
 Y1Z  plan-2  CAO  0.020
 Y1Z  plan-2  CAT  0.020
 Y1Z  plan-2  CAG  0.020
 Y1Z  plan-2  H14  0.020
 Y1Z  plan-2  H15  0.020
 Y1Z  plan-2  H16  0.020
 Y1Z  plan-3  CAO  0.020
 Y1Z  plan-3  CAG  0.020
 Y1Z  plan-3  CAD  0.020
 Y1Z  plan-3  CAC  0.020
 Y1Z  plan-3  CAB  0.020
 Y1Z  plan-3  CAA  0.020
 Y1Z  plan-3  CAF  0.020
 Y1Z  plan-3  CAE  0.020
 Y1Z  plan-3  CAJ  0.020
 Y1Z  plan-3  NAI  0.020
 Y1Z  plan-3  NAH  0.020
 Y1Z  plan-3  NAM  0.020
 Y1Z  plan-3  NAL  0.020
 Y1Z  plan-3  CAK  0.020
 Y1Z  plan-3  CAN  0.020
 Y1Z  plan-3  H17  0.020
 Y1Z  plan-3  H18  0.020
 Y1Z  plan-3  H19  0.020
 Y1Z  plan-3  H20  0.020
 Y1Z  plan-4  SBB  0.020
 Y1Z  plan-4  NAU  0.020
 Y1Z  plan-4  CAS  0.020
 Y1Z  plan-4  H5   0.020

