# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 12 05:06:04 2022
#   Inital geometry file: a 175 line input string
#   Ligand name: N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)butanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)CCCN(C)C
#
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
 HKI  HKI  N-(4-{[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]amino}-3-cyano-7-ethoxyquinolin-6-yl)-4-(dimethylamino)butanamide  ligand  71  40  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_HKI
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
 HKI  CAJ  C   CSP   0   0.015  -3.1142  -5.6768  -1.9907
 HKI  CAL  C   CR16  0  -0.156   5.1660   2.1545   2.0651
 HKI  CAK  C   CR16  0  -0.310   6.1752   2.8195   1.3875
 HKI  CAO  C   CR16  0  -0.265   0.6480  -2.2534  -2.3095
 HKI  CAP  C   CR16  0  -0.369   1.7709  -1.5641  -1.8799
 HKI  CAN  C   CR16  0  -0.314   4.3541   1.2703   1.3707
 HKI  CAS  C   CR16  0  -0.389  -2.3902  -0.9771  -0.6242
 HKI  CAT  C   CR16  0  -0.454  -4.9010  -1.1097   0.5728
 HKI  CAR  C   CR16  0  -0.215   0.0828  -2.7662  -0.0334
 HKI  CAM  C   CR16  0  -0.083   6.3282   2.5635   0.0333
 HKI  CAQ  C   CR16  0  -0.081  -4.7925  -4.3652  -0.8132
 HKI  CBL  C   CR6   0  -0.192  -3.5080  -4.4586  -1.3854
 HKI  CBR  C   CR66  0   0.063  -3.1095  -2.1951  -0.6701
 HKI  CBQ  C   CR66  0   0.195  -4.4029  -2.2442  -0.0988
 HKI  CBI  C   CR6   0   0.213  -0.2101  -2.8379  -1.3920
 HKI  CBM  C   CR6   0   0.306  -2.8814   0.1221   0.0312
 HKI  CBP  C   CR6   0   0.462  -2.6166  -3.3810  -1.3021
 HKI  CBN  C   CR6   0   0.493   2.0342  -1.4205  -0.5233
 HKI  CBO  C   CR6   0   0.361  -4.1652   0.0417   0.6580
 HKI  CBJ  C   CR6   0  -0.152   1.1814  -2.0475   0.3886
 HKI  CBK  C   CR6   0   0.181   4.5922   1.0831   0.0139
 HKI  CBH  C   C     0   0.566  -1.0128   1.7131  -0.3709
 HKI  CAA  C   CH3   0  -0.681  -6.0135   2.5769   2.5058
 HKI  CAB  C   CH3   0  -0.519   2.4267   6.8891  -0.4267
 HKI  CAC  C   CH3   0  -0.523   3.4696   4.8132   0.0871
 HKI  CAV  C   CH2   0  -0.220   3.7354   0.1937  -0.8438
 HKI  CAX  C   CH2   0  -0.596  -0.6281   3.1306  -0.0051
 HKI  CBT  C   CH2   0  -0.437   0.7849   3.5091  -0.4185
 HKI  CAY  C   CH2   0  -0.249   1.0705   4.9615  -0.0559
 HKI  CAU  C   CH2   0  -0.191  -5.8412   1.2074   1.8966
 HKI  NAD  N   NS    0  -0.251  -2.7906  -6.6697  -2.4834
 HKI  NBA  N   N     0  -0.452  -5.2268  -3.3218  -0.1739
 HKI  NAZ  N   N     0  -0.421   5.5620   1.7152  -0.6393
 HKI  NBU  N   NT    0  -0.407   2.3415   5.4504  -0.5559
 HKI  OAG  O   O     0  -0.440  -0.3231   0.9923  -1.0640
 HKI  OBE  O   O2    0  -0.465   3.0606  -0.7264  -0.0143
 HKI  OBD  O   O2    0  -0.476  -4.5546   1.1564   1.2823
 HKI  CLA  CL  CL    0  -0.106   1.5119  -1.9024   2.0782
 HKI  H1   H   HCR6  0   0.275   5.0074   2.3234   3.1221
 HKI  H2   H   HCR6  0   0.270   6.8292   3.5178   1.8909
 HKI  H3   H   HCR6  0   0.277   0.4295  -2.3142  -3.3676
 HKI  H4   H   HCR6  0   0.294   2.4197  -1.1147  -2.6190
 HKI  H5   H   HCR6  0   0.265   3.5567   0.7441   1.8758
 HKI  H6   H   HCR6  0   0.327  -1.4386  -0.8871  -1.1135
 HKI  H7   H   HCR6  0   0.289  -5.8873  -1.1869   1.0086
 HKI  H8   H   HCR6  0   0.294  -0.5609  -3.2441   0.6936
 HKI  H9   H   HCR6  0   0.265   7.1066   3.0626  -0.5328
 HKI  H10  H   HCR6  0   0.280  -5.4577  -5.2191  -0.8874
 HKI  H11  H   HCH3  0   0.242  -6.9949   2.6369   2.9749
 HKI  H12  H   HCH3  0   0.239  -5.2627   2.7701   3.2718
 HKI  H13  H   HCH3  0   0.239  -5.9532   3.3599   1.7503
 HKI  H14  H   HCH3  0   0.231   3.3686   7.2463  -0.8458
 HKI  H15  H   HCH3  0   0.231   1.6145   7.3669  -0.9769
 HKI  H16  H   HCH3  0   0.188   2.3745   7.2375   0.6172
 HKI  H17  H   HCH3  0   0.235   3.4635   3.7384  -0.0883
 HKI  H18  H   HCH3  0   0.232   4.4022   5.2026  -0.3235
 HKI  H19  H   HCH3  0   0.187   3.4924   4.9680   1.1781
 HKI  H20  H   HCH2  0   0.257   3.0145   0.8110  -1.3951
 HKI  H21  H   HCH2  0   0.255   4.3650  -0.3158  -1.5802
 HKI  H22  H   HCH2  0   0.276  -1.3503   3.8056  -0.4776
 HKI  H23  H   HCH2  0   0.269  -0.7588   3.2666   1.0730
 HKI  H24  H   HCH2  0   0.229   1.4962   2.8386   0.0693
 HKI  H25  H   HCH2  0   0.229   0.9124   3.3803  -1.4954
 HKI  H26  H   HCH2  0   0.224   0.2825   5.5830  -0.4924
 HKI  H27  H   HCH2  0   0.185   0.9912   5.0886   1.0393
 HKI  H28  H   HCH2  0   0.236  -5.9161   0.4293   2.6619
 HKI  H29  H   HCH2  0   0.236  -6.6135   1.0164   1.1454
 HKI  H30  H   HNH1  0   0.416  -1.2168  -4.2844  -2.4477
 HKI  H31  H   HNH1  0   0.417  -2.6997   2.0364   0.6969
 HKI  NBC  N   NH1   0  -0.778  -1.3765  -3.4949  -1.8382
 HKI  NBB  N   NH1   0  -0.751  -2.2204   1.3405   0.1455

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
 HKI  CAC  NBU  single    1.446  0.020  1.446
 HKI  NBU  CAY  single    1.451  0.020  1.451
 HKI  NBU  CAB  single    1.447  0.020  1.447
 HKI  CAY  CBT  single    1.524  0.020  1.524
 HKI  CAX  CBT  single    1.520  0.020  1.520
 HKI  CAX  CBH  single    1.514  0.020  1.514
 HKI  CAM  NAZ  aromatic  1.326  0.020  1.326
 HKI  CAM  CAK  aromatic  1.387  0.020  1.387
 HKI  NAZ  CBK  aromatic  1.329  0.020  1.329
 HKI  NBB  CBH  single    1.365  0.020  1.365
 HKI  NBB  CBM  single    1.391  0.020  1.391
 HKI  CBH  OAG  double    1.215  0.020  1.215
 HKI  OBE  CBN  single    1.340  0.020  1.340
 HKI  OBE  CAV  single    1.411  0.020  1.411
 HKI  CAK  CAL  aromatic  1.386  0.020  1.386
 HKI  CLA  CBJ  single    1.728  0.020  1.728
 HKI  CBN  CBJ  aromatic  1.397  0.020  1.397
 HKI  CBN  CAP  aromatic  1.389  0.020  1.389
 HKI  CBJ  CAR  aromatic  1.379  0.020  1.379
 HKI  CAP  CAO  aromatic  1.386  0.020  1.386
 HKI  CBM  CAS  aromatic  1.371  0.020  1.371
 HKI  CBM  CBO  aromatic  1.431  0.020  1.431
 HKI  CAR  CBI  aromatic  1.392  0.020  1.392
 HKI  CBK  CAV  single    1.504  0.020  1.504
 HKI  CBK  CAN  aromatic  1.390  0.020  1.390
 HKI  CAO  CBI  aromatic  1.386  0.020  1.386
 HKI  CAS  CBR  aromatic  1.415  0.020  1.415
 HKI  CBI  NBC  single    1.411  0.020  1.411
 HKI  OBD  CBO  single    1.336  0.020  1.336
 HKI  OBD  CAU  single    1.427  0.020  1.427
 HKI  CAL  CAN  aromatic  1.387  0.020  1.387
 HKI  NBC  CBP  single    1.356  0.020  1.356
 HKI  CBO  CAT  aromatic  1.369  0.020  1.369
 HKI  CAA  CAU  single    1.509  0.020  1.509
 HKI  CBR  CBP  aromatic  1.431  0.020  1.431
 HKI  CBR  CBQ  aromatic  1.415  0.020  1.415
 HKI  CBP  CBL  aromatic  1.401  0.020  1.401
 HKI  CAT  CBQ  aromatic  1.409  0.020  1.409
 HKI  CBQ  NBA  aromatic  1.359  0.020  1.359
 HKI  CBL  CAJ  single    1.416  0.020  1.416
 HKI  CBL  CAQ  aromatic  1.409  0.020  1.409
 HKI  CAJ  NAD  triple    1.155  0.020  1.155
 HKI  NBA  CAQ  aromatic  1.298  0.020  1.298
 HKI  CAL  H1   single    0.930  0.020  1.080
 HKI  CAK  H2   single    0.930  0.020  1.080
 HKI  CAO  H3   single    0.930  0.020  1.080
 HKI  CAP  H4   single    0.930  0.020  1.080
 HKI  CAN  H5   single    0.930  0.020  1.080
 HKI  CAS  H6   single    0.930  0.020  1.080
 HKI  CAT  H7   single    0.930  0.020  1.080
 HKI  CAR  H8   single    0.930  0.020  1.080
 HKI  CAM  H9   single    0.930  0.020  1.080
 HKI  CAQ  H10  single    0.930  0.020  1.080
 HKI  CAA  H11  single    0.970  0.020  1.090
 HKI  CAA  H12  single    0.970  0.020  1.090
 HKI  CAA  H13  single    0.970  0.020  1.090
 HKI  CAB  H14  single    0.970  0.020  1.090
 HKI  CAB  H15  single    0.970  0.020  1.090
 HKI  CAB  H16  single    0.970  0.020  1.090
 HKI  CAC  H17  single    0.970  0.020  1.090
 HKI  CAC  H18  single    0.970  0.020  1.090
 HKI  CAC  H19  single    0.970  0.020  1.090
 HKI  CAV  H20  single    0.970  0.020  1.090
 HKI  CAV  H21  single    0.970  0.020  1.090
 HKI  CAX  H22  single    0.970  0.020  1.090
 HKI  CAX  H23  single    0.970  0.020  1.090
 HKI  CBT  H24  single    0.970  0.020  1.090
 HKI  CBT  H25  single    0.970  0.020  1.090
 HKI  CAY  H26  single    0.970  0.020  1.090
 HKI  CAY  H27  single    0.970  0.020  1.090
 HKI  CAU  H28  single    0.970  0.020  1.090
 HKI  CAU  H29  single    0.970  0.020  1.090
 HKI  NBC  H30  single    0.860  0.020  1.020
 HKI  NBB  H31  single    0.860  0.020  1.020

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
 HKI  NAD  CAJ  CBL  180.00  3.000
 HKI  H1   CAL  CAN  120.19  3.000
 HKI  H1   CAL  CAK  120.63  3.000
 HKI  CAN  CAL  CAK  119.18  3.000
 HKI  H2   CAK  CAM  120.48  3.000
 HKI  H2   CAK  CAL  121.53  3.000
 HKI  CAM  CAK  CAL  117.99  3.000
 HKI  H3   CAO  CBI  119.92  3.000
 HKI  H3   CAO  CAP  119.65  3.000
 HKI  CBI  CAO  CAP  120.42  3.000
 HKI  H4   CAP  CBN  120.71  3.000
 HKI  H4   CAP  CAO  118.75  3.000
 HKI  CBN  CAP  CAO  120.51  3.000
 HKI  H5   CAN  CBK  121.13  3.000
 HKI  H5   CAN  CAL  120.55  3.000
 HKI  CBK  CAN  CAL  118.31  3.000
 HKI  H6   CAS  CBM  117.91  3.000
 HKI  H6   CAS  CBR  120.52  3.000
 HKI  CBM  CAS  CBR  121.57  3.000
 HKI  H7   CAT  CBO  121.69  3.000
 HKI  H7   CAT  CBQ  117.20  3.000
 HKI  CBO  CAT  CBQ  121.11  3.000
 HKI  H8   CAR  CBJ  119.90  3.000
 HKI  H8   CAR  CBI  120.52  3.000
 HKI  CBJ  CAR  CBI  119.56  3.000
 HKI  H9   CAM  NAZ  116.39  3.000
 HKI  H9   CAM  CAK  120.27  3.000
 HKI  NAZ  CAM  CAK  123.34  3.000
 HKI  H10  CAQ  NBA  117.46  3.000
 HKI  H10  CAQ  CBL  118.61  3.000
 HKI  NBA  CAQ  CBL  123.92  3.000
 HKI  CBP  CBL  CAQ  120.32  3.000
 HKI  CAQ  CBL  CAJ  118.95  3.000
 HKI  CBP  CBL  CAJ  120.67  3.000
 HKI  CBP  CBR  CBQ  117.67  3.000
 HKI  CBQ  CBR  CAS  118.78  3.000
 HKI  CBP  CBR  CAS  123.53  3.000
 HKI  NBA  CBQ  CBR  124.03  3.000
 HKI  NBA  CBQ  CAT  116.78  3.000
 HKI  CBR  CBQ  CAT  119.18  3.000
 HKI  NBC  CBI  CAR  120.45  3.000
 HKI  NBC  CBI  CAO  119.93  3.000
 HKI  CAR  CBI  CAO  119.62  3.000
 HKI  NBB  CBM  CBO  116.08  3.000
 HKI  CBO  CBM  CAS  119.07  3.000
 HKI  NBB  CBM  CAS  124.85  3.000
 HKI  NBC  CBP  CBR  124.00  3.000
 HKI  CBR  CBP  CBL  116.38  3.000
 HKI  NBC  CBP  CBL  119.60  3.000
 HKI  OBE  CBN  CBJ  116.89  3.000
 HKI  CBJ  CBN  CAP  118.37  3.000
 HKI  OBE  CBN  CAP  124.74  3.000
 HKI  OBD  CBO  CBM  114.80  3.000
 HKI  OBD  CBO  CAT  125.05  3.000
 HKI  CBM  CBO  CAT  120.14  3.000
 HKI  CLA  CBJ  CBN  118.93  3.000
 HKI  CBN  CBJ  CAR  121.37  3.000
 HKI  CLA  CBJ  CAR  119.70  3.000
 HKI  NAZ  CBK  CAV  114.63  3.000
 HKI  CAV  CBK  CAN  122.60  3.000
 HKI  NAZ  CBK  CAN  122.72  3.000
 HKI  OAG  CBH  NBB  123.79  3.000
 HKI  OAG  CBH  CAX  123.31  3.000
 HKI  NBB  CBH  CAX  112.89  3.000
 HKI  H13  CAA  H12  108.77  3.000
 HKI  H13  CAA  H11  107.98  3.000
 HKI  H12  CAA  H11  107.95  3.000
 HKI  H13  CAA  CAU  111.47  3.000
 HKI  H12  CAA  CAU  111.48  3.000
 HKI  H11  CAA  CAU  109.07  3.000
 HKI  H16  CAB  H15  107.70  3.000
 HKI  H16  CAB  H14  107.54  3.000
 HKI  H15  CAB  H14  107.79  3.000
 HKI  H16  CAB  NBU  113.34  3.000
 HKI  H15  CAB  NBU  110.27  3.000
 HKI  H14  CAB  NBU  110.00  3.000
 HKI  H19  CAC  H18  107.75  3.000
 HKI  H19  CAC  H17  107.35  3.000
 HKI  H18  CAC  H17  107.25  3.000
 HKI  H19  CAC  NBU  113.22  3.000
 HKI  H18  CAC  NBU  110.01  3.000
 HKI  H17  CAC  NBU  111.02  3.000
 HKI  H21  CAV  H20  107.56  3.000
 HKI  H21  CAV  OBE  111.54  3.000
 HKI  H20  CAV  OBE  110.37  3.000
 HKI  H21  CAV  CBK  109.35  3.000
 HKI  H20  CAV  CBK  109.15  3.000
 HKI  OBE  CAV  CBK  108.84  3.000
 HKI  H23  CAX  H22  105.64  3.000
 HKI  H23  CAX  CBT  110.37  3.000
 HKI  H22  CAX  CBT  110.00  3.000
 HKI  H23  CAX  CBH  108.91  3.000
 HKI  H22  CAX  CBH  107.77  3.000
 HKI  CBT  CAX  CBH  113.81  3.000
 HKI  H25  CBT  H24  106.97  3.000
 HKI  H25  CBT  CAY  108.97  3.000
 HKI  H24  CBT  CAY  110.90  3.000
 HKI  H25  CBT  CAX  110.33  3.000
 HKI  H24  CBT  CAX  109.33  3.000
 HKI  CAY  CBT  CAX  110.29  3.000
 HKI  H27  CAY  H26  106.16  3.000
 HKI  H27  CAY  NBU  111.44  3.000
 HKI  H26  CAY  NBU  107.58  3.000
 HKI  H27  CAY  CBT  109.38  3.000
 HKI  H26  CAY  CBT  108.15  3.000
 HKI  NBU  CAY  CBT  113.79  3.000
 HKI  H29  CAU  H28  107.93  3.000
 HKI  H29  CAU  OBD  109.55  3.000
 HKI  H28  CAU  OBD  109.73  3.000
 HKI  H29  CAU  CAA  110.80  3.000
 HKI  H28  CAU  CAA  110.81  3.000
 HKI  OBD  CAU  CAA  108.02  3.000
 HKI  CBQ  NBA  CAQ  117.50  3.000
 HKI  CBK  NAZ  CAM  118.46  3.000
 HKI  CAY  NBU  CAC  112.44  3.000
 HKI  CAY  NBU  CAB  110.85  3.000
 HKI  CAC  NBU  CAB  110.63  3.000
 HKI  CAV  OBE  CBN  118.75  3.000
 HKI  CAU  OBD  CBO  119.61  3.000
 HKI  H30  NBC  CBP  116.66  3.000
 HKI  H30  NBC  CBI  115.09  3.000
 HKI  CBP  NBC  CBI  126.29  3.000
 HKI  H31  NBB  CBH  116.02  3.000
 HKI  H31  NBB  CBM  115.04  3.000
 HKI  CBH  NBB  CBM  128.93  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
 HKI  CONST_01  NAZ  CAM  CAK  CAL     0.00   0.0  0
 HKI  CONST_02  NAZ  CBK  CAN  CAL     0.00   0.0  0
 HKI  CONST_03  CBK  NAZ  CAM  CAK     0.00   0.0  0
 HKI  CONST_04  CBK  CAN  CAL  CAK     0.00   0.0  0
 HKI  CONST_05  CBJ  CBN  CAP  CAO     0.00   0.0  0
 HKI  CONST_06  CBJ  CAR  CBI  CAO     0.00   0.0  0
 HKI  CONST_07  CAR  CBJ  CBN  CAP     0.00   0.0  0
 HKI  CONST_08  CAR  CBI  CAO  CAP     0.00   0.0  0
 HKI  CONST_09  CAM  NAZ  CBK  CAN     0.00   0.0  0
 HKI  CONST_10  CAM  CAK  CAL  CAN     0.00   0.0  0
 HKI  CONST_11  CAT  CBO  CBM  CAS     0.00   0.0  0
 HKI  CONST_12  CBL  CBP  CBR  CAS   180.00   0.0  0
 HKI  CONST_13  CAT  CBQ  CBR  CAS     0.00   0.0  0
 HKI  CONST_14  NBA  CBQ  CBR  CAS   180.00   0.0  0
 HKI  CONST_15  CBP  CBR  CBQ  CAT   180.00   0.0  0
 HKI  CONST_16  CAQ  NBA  CBQ  CAT   180.00   0.0  0
 HKI  CONST_17  CBR  CBP  CBL  CAQ     0.00   0.0  0
 HKI  CONST_18  CBR  CBQ  NBA  CAQ     0.00   0.0  0
 HKI  CONST_19  CBQ  CBR  CBP  CBL     0.00   0.0  0
 HKI  CONST_20  CBQ  NBA  CAQ  CBL     0.00   0.0  0
 HKI  CONST_21  CBO  CBM  CAS  CBR     0.00   0.0  0
 HKI  CONST_22  CBO  CAT  CBQ  CBR     0.00   0.0  0
 HKI  CONST_23  CBM  CAS  CBR  CBQ     0.00   0.0  0
 HKI  CONST_24  CBM  CBO  CAT  CBQ     0.00   0.0  0
 HKI  CONST_25  CBN  CBJ  CAR  CBI     0.00   0.0  0
 HKI  CONST_26  CBN  CAP  CAO  CBI     0.00   0.0  0
 HKI  CONST_27  CBP  CBR  CAS  CBM   180.00   0.0  0
 HKI  CONST_28  NBA  CBQ  CBR  CBP     0.00   0.0  0
 HKI  CONST_29  NBA  CAQ  CBL  CBP     0.00   0.0  0
 HKI  CONST_30  NBA  CBQ  CAT  CBO   180.00   0.0  0
 HKI  CONST_31  CBR  CBP  CBL  CAJ   180.00   0.0  0
 HKI  CONST_32  NBA  CAQ  CBL  CAJ   180.00   0.0  0
 HKI  CONST_33  CAV  CBK  CAN  CAL   180.00   0.0  0
 HKI  CONST_34  OBE  CBN  CAP  CAO   180.00   0.0  0
 HKI  CONST_35  CLA  CBJ  CBN  CAP   180.00   0.0  0
 HKI  CONST_36  NBC  CBI  CAO  CAP   180.00   0.0  0
 HKI  CONST_37  OBD  CBO  CBM  CAS   180.00   0.0  0
 HKI  CONST_38  NBC  CBP  CBR  CAS     0.00   0.0  0
 HKI  CONST_39  NBB  CBM  CBO  CAT   180.00   0.0  0
 HKI  CONST_40  OBE  CBN  CBJ  CAR   180.00   0.0  0
 HKI  CONST_41  CAV  CBK  NAZ  CAM   180.00   0.0  0
 HKI  CONST_42  NBC  CBP  CBL  CAQ   180.00   0.0  0
 HKI  CONST_43  NBB  CBM  CAS  CBR   180.00   0.0  0
 HKI  CONST_44  NBC  CBP  CBR  CBQ   180.00   0.0  0
 HKI  CONST_45  OBD  CBO  CAT  CBQ   180.00   0.0  0
 HKI  CONST_46  CLA  CBJ  CAR  CBI   180.00   0.0  0
 HKI  CONST_47  NBC  CBI  CAR  CBJ   180.00   0.0  0
 HKI  CONST_48  H9   CAM  CAK  CAL   180.00   0.0  0
 HKI  CONST_49  H5   CAN  CAL  CAK   180.00   0.0  0
 HKI  CONST_50  H8   CAR  CBI  CAO   180.00   0.0  0
 HKI  CONST_51  H2   CAK  CAL  CAN   180.00   0.0  0
 HKI  CONST_52  H3   CAO  CBI  CAR   180.00   0.0  0
 HKI  CONST_53  H1   CAL  CAK  CAM   180.00   0.0  0
 HKI  CONST_54  H7   CAT  CBQ  CBR   180.00   0.0  0
 HKI  CONST_55  H6   CAS  CBR  CBQ   180.00   0.0  0
 HKI  CONST_56  H10  CAQ  NBA  CBQ   180.00   0.0  0
 HKI  CONST_57  H4   CAP  CAO  CBI   180.00   0.0  0
 HKI  CONST_58  CBH  NBB  CBM  CAS     0.00   0.0  0
 HKI  CONST_59  CBH  NBB  CBM  CBO   180.00   0.0  0
 HKI  CONST_60  H31  NBB  CBM  CAS   180.00   0.0  0
 HKI  CONST_61  CAX  CBH  NBB  CBM   180.00   0.0  0
 HKI  CONST_62  OAG  CBH  NBB  CBM     0.00   0.0  0
 HKI  Var_01    CBP  NBC  CBI  CAO  -135.42  30.0  2
 HKI  Var_02    CBI  NBC  CBP  CBL  -150.59  30.0  1
 HKI  Var_03    OBE  CAV  CBK  CAN   -21.46  30.0  2
 HKI  Var_04    CBK  CAV  OBE  CBN   165.85  30.0  3
 HKI  Var_05    CAA  CAU  OBD  CBO  -179.45  30.0  3
 HKI  Var_06    CAY  CBT  CAX  CBH   178.07  30.0  3
 HKI  Var_07    CBT  CAY  NBU  CAB   167.95  30.0  3
 HKI  Var_08    NBU  CAY  CBT  CAX  -173.18  30.0  1
 HKI  Var_09    NBB  CBH  CAX  CBT   172.71  30.0  3
 HKI  Var_10    H17  CAC  NBU  CAB  -174.51  30.0  3
 HKI  Var_11    H14  CAB  NBU  CAC    57.00  30.0  3
 HKI  Var_12    H11  CAA  CAU  OBD   179.63  30.0  3

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
 HKI  plan-1  CAL  0.020
 HKI  plan-1  CAK  0.020
 HKI  plan-1  CAN  0.020
 HKI  plan-1  CAM  0.020
 HKI  plan-1  CBK  0.020
 HKI  plan-1  CAV  0.020
 HKI  plan-1  NAZ  0.020
 HKI  plan-1  H1   0.020
 HKI  plan-1  H2   0.020
 HKI  plan-1  H5   0.020
 HKI  plan-1  H9   0.020
 HKI  plan-2  CAO  0.020
 HKI  plan-2  CAP  0.020
 HKI  plan-2  CAR  0.020
 HKI  plan-2  CBI  0.020
 HKI  plan-2  CBN  0.020
 HKI  plan-2  CBJ  0.020
 HKI  plan-2  OBE  0.020
 HKI  plan-2  CLA  0.020
 HKI  plan-2  H3   0.020
 HKI  plan-2  H4   0.020
 HKI  plan-2  H8   0.020
 HKI  plan-2  NBC  0.020
 HKI  plan-3  CAJ  0.020
 HKI  plan-3  CAS  0.020
 HKI  plan-3  CAT  0.020
 HKI  plan-3  CAQ  0.020
 HKI  plan-3  CBL  0.020
 HKI  plan-3  CBR  0.020
 HKI  plan-3  CBQ  0.020
 HKI  plan-3  CBM  0.020
 HKI  plan-3  CBP  0.020
 HKI  plan-3  CBO  0.020
 HKI  plan-3  NAD  0.020
 HKI  plan-3  NBA  0.020
 HKI  plan-3  OBD  0.020
 HKI  plan-3  H6   0.020
 HKI  plan-3  H7   0.020
 HKI  plan-3  H10  0.020
 HKI  plan-3  NBC  0.020
 HKI  plan-3  NBB  0.020
 HKI  plan-4  CBM  0.020
 HKI  plan-4  CBH  0.020
 HKI  plan-4  CAX  0.020
 HKI  plan-4  OAG  0.020
 HKI  plan-4  H31  0.020
 HKI  plan-4  NBB  0.020

