# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 03:13:33 2020
#   Inital geometry file: a 201 line input string
#   Ligand name: ~{N}-[2-oxidanylidene-3-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1~{H}-benzimidazol-5-yl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1ccc2NC(=O)N(C3CCN(CC3)Cc4ccc(cc4)c5nc6C=CNC(=O)c6cc5c7ccccc7)c2c1
#
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
 G4K  G4K  ~{N}-[2-oxidanylidene-3-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]-1~{H}-benzimidazol-5-yl]propanamide  ligand  79  45  .  2021-08-10  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_G4K
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
 G4K  CAM  C  CR16  0  -0.296   -4.4034  -2.4715  -1.1092
 G4K  CAN  C  CR16  0  -0.242   -3.4022  -3.2929  -1.6099
 G4K  CAO  C  CR16  0  -0.265   -2.2273  -2.7394  -2.0993
 G4K  CAP  C  CR16  0  -0.234   -2.0630  -1.3595  -2.0917
 G4K  CAQ  C  CR16  0  -0.272   -3.0617  -0.5399  -1.5911
 G4K  CAK  C  CR6   0   0.010   -4.2426  -1.0871  -1.0882
 G4K  CAH  C  CR6   0   0.038   -5.3250  -0.2224  -0.5713
 G4K  CAG  C  CR16  0  -0.194   -6.6097  -0.3754  -1.0534
 G4K  CAD  C  CR66  0  -0.172   -7.6279   0.4752  -0.6315
 G4K  CAC  C  CR6   0   0.530   -8.9861   0.3219  -1.1494
 G4K  OBN  O  O     0  -0.472   -9.3306  -0.5447  -1.9403
 G4K  NAB  N  NR16  0  -0.679   -9.8741   1.2497  -0.6717
 G4K  CAA  C  CR16  0   0.038   -9.5681   2.2474   0.2070
 G4K  CAF  C  CR16  0  -0.432   -8.3238   2.4051   0.6977
 G4K  CAE  C  CR66  0   0.327   -7.3041   1.4950   0.2772
 G4K  NAJ  N  N     0  -0.459   -6.0658   1.6309   0.7667
 G4K  CAI  C  CR6   0   0.200   -5.1116   0.8033   0.3836
 G4K  CAL  C  CR6   0  -0.003   -3.7914   1.0147   1.0171
 G4K  CAV  C  CR16  0  -0.270   -3.2611   2.2978   1.1068
 G4K  CAU  C  CR16  0  -0.303   -2.0041   2.5014   1.6590
 G4K  CAR  C  CR16  0  -0.255   -3.0597  -0.0514   1.5398
 G4K  CAS  C  CR16  0  -0.257   -1.8183   0.1598   2.1110
 G4K  CAT  C  CR6   0   0.075   -1.2644   1.4375   2.1611
 G4K  CAW  C  CH2   0  -0.317    0.1012   1.6509   2.7596
 G4K  NAX  N  NT    0  -0.414    1.0412   0.6385   2.3300
 G4K  CBC  C  CH2   0  -0.285    2.2470   0.6264   3.1352
 G4K  CBB  C  CH2   0  -0.435    3.1285  -0.5608   2.7759
 G4K  CAY  C  CH2   0  -0.282    1.3503   0.7476   0.9170
 G4K  CAZ  C  CH2   0  -0.431    2.1970  -0.4255   0.4494
 G4K  CBA  C  CH1   0  -0.096    3.4643  -0.5212   1.2894
 G4K  NBD  N  NR5   0  -0.611    4.3341  -1.6093   0.8705
 G4K  CBE  C  CR56  0   0.369    5.5651  -1.4554   0.2596
 G4K  CBI  C  CR16  0  -0.422    6.2656  -0.3137  -0.0857
 G4K  CBH  C  CR5   0   0.660    4.0348  -2.9525   0.9819
 G4K  OBM  O  O     0  -0.506    3.0233  -3.4479   1.4483
 G4K  NBG  N  NR15  0  -0.750    5.1089  -3.6210   0.4574
 G4K  CBF  C  CR56  0   0.298    6.0591  -2.7348   0.0011
 G4K  CBL  C  CR16  0  -0.294    7.2847  -2.9072  -0.6082
 G4K  CBK  C  CR16  0  -0.380    7.9990  -1.7699  -0.9601
 G4K  CBJ  C  CR6   0   0.378    7.5053  -0.4838  -0.7104
 G4K  NBO  N  NH1   0  -0.747    8.3141   0.5831  -1.1213
 G4K  CBP  C  C     0   0.549    8.0953   1.9206  -1.0434
 G4K  OBR  O  O     0  -0.474    7.1112   2.4193  -0.5251
 G4K  CBQ  C  CH2   0  -0.584    9.1902   2.7477  -1.6861
 G4K  CBS  C  CH3   0  -0.658    9.1085   4.2248  -1.3463
 G4K  H1   H  HCR6  0   0.255   -5.3096  -2.9130  -0.7125
 G4K  H2   H  HCR6  0   0.257   -3.5403  -4.3664  -1.6104
 G4K  H3   H  HCR6  0   0.257   -1.4437  -3.3780  -2.4860
 G4K  H4   H  HCR6  0   0.255   -1.1532  -0.9190  -2.4782
 G4K  H5   H  HCR6  0   0.252   -2.9214   0.5336  -1.5941
 G4K  H6   H  HCR6  0   0.273   -6.8222  -1.1418  -1.7883
 G4K  H7   H  HCR6  0   0.315  -10.3902   2.8934   0.4763
 G4K  H8   H  HCR6  0   0.275   -8.0982   3.1997   1.3928
 G4K  H10  H  HCR6  0   0.250   -3.8176   3.1390   0.7133
 G4K  H11  H  HCR6  0   0.249   -1.5918   3.5033   1.6891
 G4K  H12  H  HCR6  0   0.253   -3.4616  -1.0557   1.5042
 G4K  H13  H  HCR6  0   0.245   -1.2570  -0.6789   2.5026
 G4K  H14  H  HCH2  0   0.212    0.4463   2.6733   2.5291
 G4K  H15  H  HCH2  0   0.253    0.0211   1.5965   3.8500
 G4K  H17  H  HCH2  0   0.191    2.8269   1.5604   3.0244
 G4K  H18  H  HCH2  0   0.242    1.9650   0.5589   4.1884
 G4K  H19  H  HCH2  0   0.242    4.0460  -0.5235   3.3674
 G4K  H20  H  HCH2  0   0.240    2.6098  -1.4862   3.0274
 G4K  H21  H  HCH2  0   0.247    0.4201   0.7596   0.3458
 G4K  H22  H  HCH2  0   0.194    1.8692   1.6969   0.6908
 G4K  H23  H  HCH2  0   0.235    1.6145  -1.3448   0.5339
 G4K  H24  H  HCH2  0   0.241    2.4549  -0.2908  -0.6033
 G4K  H25  H  HCH1  0   0.257    4.0408   0.3918   1.1180
 G4K  H26  H  HCR6  0   0.296    5.8723   0.6688   0.1148
 G4K  H27  H  HNR5  0   0.416    5.1579  -4.6256   0.4043
 G4K  H28  H  HCR6  0   0.273    7.6835  -3.8916  -0.8123
 G4K  H29  H  HCR6  0   0.269    8.9611  -1.8861  -1.4443
 G4K  H30  H  HNH1  0   0.414    9.1735   0.3063  -1.5711
 G4K  H31  H  HCH2  0   0.263   10.1645   2.3445  -1.3978
 G4K  H32  H  HCH2  0   0.276    9.1211   2.6045  -2.7694
 G4K  H33  H  HCH3  0   0.230    8.1615   4.6608  -1.6610
 G4K  H34  H  HCH3  0   0.229    9.2190   4.3961  -0.2758
 G4K  H35  H  HCH3  0   0.236    9.9077   4.7654  -1.8520
 G4K  H36  H  HNR6  0   0.425  -10.8254   1.1830  -1.0064

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
 G4K  CBK  CBL  aromatic  1.388  0.020  1.388
 G4K  CBK  CBJ  aromatic  1.400  0.020  1.400
 G4K  CBL  CBF  aromatic  1.380  0.020  1.380
 G4K  OBR  CBP  double    1.219  0.020  1.219
 G4K  CBF  NBG  single    1.377  0.020  1.377
 G4K  CBF  CBE  aromatic  1.396  0.020  1.396
 G4K  CBJ  NBO  single    1.400  0.020  1.400
 G4K  CBJ  CBI  aromatic  1.399  0.020  1.399
 G4K  CBP  NBO  single    1.358  0.020  1.358
 G4K  CBP  CBQ  single    1.515  0.020  1.515
 G4K  CBQ  CBS  single    1.518  0.020  1.518
 G4K  NBG  CBH  single    1.370  0.020  1.370
 G4K  CBE  CBI  aromatic  1.383  0.020  1.383
 G4K  CBE  NBD  single    1.383  0.020  1.383
 G4K  CBH  NBD  single    1.381  0.020  1.381
 G4K  CBH  OBM  double    1.219  0.020  1.219
 G4K  NBD  CBA  single    1.455  0.020  1.455
 G4K  CBA  CAZ  single    1.523  0.020  1.523
 G4K  CBA  CBB  single    1.524  0.020  1.524
 G4K  CAZ  CAY  single    1.520  0.020  1.520
 G4K  CAY  NAX  single    1.451  0.020  1.451
 G4K  CBB  CBC  single    1.522  0.020  1.522
 G4K  CBC  NAX  single    1.450  0.020  1.450
 G4K  NAX  CAW  single    1.447  0.020  1.447
 G4K  CAW  CAT  single    1.506  0.020  1.506
 G4K  CAS  CAT  aromatic  1.393  0.020  1.393
 G4K  CAS  CAR  aromatic  1.383  0.020  1.383
 G4K  CAT  CAU  aromatic  1.390  0.020  1.390
 G4K  CAR  CAL  aromatic  1.395  0.020  1.395
 G4K  CAU  CAV  aromatic  1.388  0.020  1.388
 G4K  CAL  CAV  aromatic  1.391  0.020  1.391
 G4K  CAL  CAI  single    1.479  0.020  1.479
 G4K  NAJ  CAI  aromatic  1.320  0.020  1.320
 G4K  NAJ  CAE  aromatic  1.338  0.020  1.338
 G4K  CAI  CAH  aromatic  1.418  0.020  1.418
 G4K  CAM  CAN  aromatic  1.388  0.020  1.388
 G4K  CAM  CAK  aromatic  1.394  0.020  1.394
 G4K  CAF  CAE  single    1.430  0.020  1.430
 G4K  CAF  CAA  double    1.347  0.020  1.347
 G4K  CAN  CAO  aromatic  1.388  0.020  1.388
 G4K  CAE  CAD  aromatic  1.404  0.020  1.404
 G4K  CAH  CAK  single    1.479  0.020  1.479
 G4K  CAH  CAG  aromatic  1.381  0.020  1.381
 G4K  CAK  CAQ  aromatic  1.395  0.020  1.395
 G4K  CAA  NAB  single    1.364  0.020  1.364
 G4K  CAO  CAP  aromatic  1.390  0.020  1.390
 G4K  CAD  CAG  aromatic  1.392  0.020  1.392
 G4K  CAD  CAC  single    1.462  0.020  1.462
 G4K  CAQ  CAP  aromatic  1.386  0.020  1.386
 G4K  NAB  CAC  single    1.370  0.020  1.370
 G4K  CAC  OBN  double    1.223  0.020  1.223
 G4K  CAM  H1   single    0.930  0.020  1.080
 G4K  CAN  H2   single    0.930  0.020  1.080
 G4K  CAO  H3   single    0.930  0.020  1.080
 G4K  CAP  H4   single    0.930  0.020  1.080
 G4K  CAQ  H5   single    0.930  0.020  1.080
 G4K  CAG  H6   single    0.930  0.020  1.080
 G4K  CAA  H7   single    0.930  0.020  1.080
 G4K  CAF  H8   single    0.930  0.020  1.080
 G4K  CAV  H10  single    0.930  0.020  1.080
 G4K  CAU  H11  single    0.930  0.020  1.080
 G4K  CAR  H12  single    0.930  0.020  1.080
 G4K  CAS  H13  single    0.930  0.020  1.080
 G4K  CAW  H14  single    0.970  0.020  1.090
 G4K  CAW  H15  single    0.970  0.020  1.090
 G4K  CBC  H17  single    0.970  0.020  1.090
 G4K  CBC  H18  single    0.970  0.020  1.090
 G4K  CBB  H19  single    0.970  0.020  1.090
 G4K  CBB  H20  single    0.970  0.020  1.090
 G4K  CAY  H21  single    0.970  0.020  1.090
 G4K  CAY  H22  single    0.970  0.020  1.090
 G4K  CAZ  H23  single    0.970  0.020  1.090
 G4K  CAZ  H24  single    0.970  0.020  1.090
 G4K  CBA  H25  single    0.970  0.020  1.090
 G4K  CBI  H26  single    0.930  0.020  1.080
 G4K  NBG  H27  single    0.860  0.020  1.020
 G4K  CBL  H28  single    0.930  0.020  1.080
 G4K  CBK  H29  single    0.930  0.020  1.080
 G4K  NBO  H30  single    0.860  0.020  1.020
 G4K  CBQ  H31  single    0.970  0.020  1.090
 G4K  CBQ  H32  single    0.970  0.020  1.090
 G4K  CBS  H33  single    0.970  0.020  1.090
 G4K  CBS  H34  single    0.970  0.020  1.090
 G4K  CBS  H35  single    0.970  0.020  1.090
 G4K  NAB  H36  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
 G4K  H1   CAM  CAK  119.72  3.000
 G4K  H1   CAM  CAN  119.62  3.000
 G4K  CAK  CAM  CAN  120.65  3.000
 G4K  H2   CAN  CAO  120.22  3.000
 G4K  H2   CAN  CAM  119.67  3.000
 G4K  CAO  CAN  CAM  120.11  3.000
 G4K  H3   CAO  CAP  120.14  3.000
 G4K  H3   CAO  CAN  120.24  3.000
 G4K  CAP  CAO  CAN  119.62  3.000
 G4K  H4   CAP  CAQ  119.62  3.000
 G4K  H4   CAP  CAO  120.11  3.000
 G4K  CAQ  CAP  CAO  120.27  3.000
 G4K  H5   CAQ  CAK  119.97  3.000
 G4K  H5   CAQ  CAP  119.48  3.000
 G4K  CAK  CAQ  CAP  120.55  3.000
 G4K  CAH  CAK  CAQ  121.07  3.000
 G4K  CAQ  CAK  CAM  118.80  3.000
 G4K  CAH  CAK  CAM  120.11  3.000
 G4K  CAI  CAH  CAG  117.09  3.000
 G4K  CAG  CAH  CAK  119.62  3.000
 G4K  CAI  CAH  CAK  123.26  3.000
 G4K  H6   CAG  CAD  119.64  3.000
 G4K  H6   CAG  CAH  119.87  3.000
 G4K  CAD  CAG  CAH  120.47  3.000
 G4K  CAE  CAD  CAC  121.33  3.000
 G4K  CAC  CAD  CAG  120.54  3.000
 G4K  CAE  CAD  CAG  118.12  3.000
 G4K  NAB  CAC  OBN  121.52  3.000
 G4K  OBN  CAC  CAD  124.42  3.000
 G4K  NAB  CAC  CAD  114.06  3.000
 G4K  H36  NAB  CAA  118.21  3.000
 G4K  H36  NAB  CAC  116.74  3.000
 G4K  CAA  NAB  CAC  125.05  3.000
 G4K  H7   CAA  CAF  122.85  3.000
 G4K  H7   CAA  NAB  115.31  3.000
 G4K  CAF  CAA  NAB  121.84  3.000
 G4K  H8   CAF  CAE  120.58  3.000
 G4K  H8   CAF  CAA  120.92  3.000
 G4K  CAE  CAF  CAA  118.50  3.000
 G4K  NAJ  CAE  CAF  119.18  3.000
 G4K  CAF  CAE  CAD  119.22  3.000
 G4K  NAJ  CAE  CAD  121.60  3.000
 G4K  CAI  NAJ  CAE  119.93  3.000
 G4K  CAL  CAI  NAJ  115.55  3.000
 G4K  NAJ  CAI  CAH  122.71  3.000
 G4K  CAL  CAI  CAH  121.74  3.000
 G4K  CAR  CAL  CAV  118.74  3.000
 G4K  CAV  CAL  CAI  119.97  3.000
 G4K  CAR  CAL  CAI  121.30  3.000
 G4K  H10  CAV  CAU  119.75  3.000
 G4K  H10  CAV  CAL  119.81  3.000
 G4K  CAU  CAV  CAL  120.41  3.000
 G4K  H11  CAU  CAT  119.68  3.000
 G4K  H11  CAU  CAV  119.42  3.000
 G4K  CAT  CAU  CAV  120.90  3.000
 G4K  H12  CAR  CAS  119.26  3.000
 G4K  H12  CAR  CAL  120.14  3.000
 G4K  CAS  CAR  CAL  120.60  3.000
 G4K  H13  CAS  CAT  119.42  3.000
 G4K  H13  CAS  CAR  119.78  3.000
 G4K  CAT  CAS  CAR  120.78  3.000
 G4K  CAW  CAT  CAS  120.30  3.000
 G4K  CAS  CAT  CAU  118.52  3.000
 G4K  CAW  CAT  CAU  121.18  3.000
 G4K  H15  CAW  H14  106.09  3.000
 G4K  H15  CAW  NAX  107.97  3.000
 G4K  H14  CAW  NAX  112.53  3.000
 G4K  H15  CAW  CAT  108.81  3.000
 G4K  H14  CAW  CAT  109.38  3.000
 G4K  NAX  CAW  CAT  111.83  3.000
 G4K  CAY  NAX  CBC  111.37  3.000
 G4K  CBC  NAX  CAW  112.41  3.000
 G4K  CAY  NAX  CAW  112.03  3.000
 G4K  H18  CBC  H17  106.52  3.000
 G4K  H18  CBC  CBB  109.21  3.000
 G4K  H17  CBC  CBB  109.38  3.000
 G4K  H18  CBC  NAX  108.74  3.000
 G4K  H17  CBC  NAX  111.95  3.000
 G4K  CBB  CBC  NAX  110.92  3.000
 G4K  H20  CBB  H19  107.68  3.000
 G4K  H20  CBB  CBA  110.60  3.000
 G4K  H19  CBB  CBA  110.01  3.000
 G4K  H20  CBB  CBC  109.40  3.000
 G4K  H19  CBB  CBC  109.40  3.000
 G4K  CBA  CBB  CBC  109.73  3.000
 G4K  H22  CAY  H21  106.48  3.000
 G4K  H22  CAY  CAZ  109.77  3.000
 G4K  H21  CAY  CAZ  108.79  3.000
 G4K  H22  CAY  NAX  111.34  3.000
 G4K  H21  CAY  NAX  109.21  3.000
 G4K  CAZ  CAY  NAX  111.11  3.000
 G4K  H24  CAZ  H23  107.73  3.000
 G4K  H24  CAZ  CBA  110.04  3.000
 G4K  H23  CAZ  CBA  110.39  3.000
 G4K  H24  CAZ  CAY  109.44  3.000
 G4K  H23  CAZ  CAY  109.20  3.000
 G4K  CBA  CAZ  CAY  110.00  3.000
 G4K  H25  CBA  NBD  105.32  3.000
 G4K  H25  CBA  CAZ  107.44  3.000
 G4K  NBD  CBA  CAZ  112.68  3.000
 G4K  H25  CBA  CBB  106.90  3.000
 G4K  CAZ  CBA  CBB  110.86  3.000
 G4K  NBD  CBA  CBB  113.15  3.000
 G4K  CBH  NBD  CBE  109.69  3.000
 G4K  CBH  NBD  CBA  125.10  3.000
 G4K  CBE  NBD  CBA  125.18  3.000
 G4K  CBF  CBE  CBI  122.08  3.000
 G4K  CBI  CBE  NBD  130.77  3.000
 G4K  CBF  CBE  NBD  107.15  3.000
 G4K  H26  CBI  CBJ  121.19  3.000
 G4K  H26  CBI  CBE  121.43  3.000
 G4K  CBJ  CBI  CBE  117.39  3.000
 G4K  NBG  CBH  OBM  126.79  3.000
 G4K  OBM  CBH  NBD  127.31  3.000
 G4K  NBG  CBH  NBD  105.91  3.000
 G4K  H27  NBG  CBF  126.22  3.000
 G4K  H27  NBG  CBH  123.04  3.000
 G4K  CBF  NBG  CBH  110.72  3.000
 G4K  CBL  CBF  NBG  132.76  3.000
 G4K  NBG  CBF  CBE  106.52  3.000
 G4K  CBL  CBF  CBE  120.72  3.000
 G4K  H28  CBL  CBK  120.54  3.000
 G4K  H28  CBL  CBF  121.64  3.000
 G4K  CBK  CBL  CBF  117.82  3.000
 G4K  H29  CBK  CBJ  119.44  3.000
 G4K  H29  CBK  CBL  118.83  3.000
 G4K  CBJ  CBK  CBL  121.73  3.000
 G4K  NBO  CBJ  CBK  116.35  3.000
 G4K  NBO  CBJ  CBI  123.39  3.000
 G4K  CBK  CBJ  CBI  120.26  3.000
 G4K  H30  NBO  CBP  115.67  3.000
 G4K  H30  NBO  CBJ  114.45  3.000
 G4K  CBP  NBO  CBJ  129.84  3.000
 G4K  CBQ  CBP  OBR  122.72  3.000
 G4K  CBQ  CBP  NBO  113.39  3.000
 G4K  OBR  CBP  NBO  123.89  3.000
 G4K  H32  CBQ  H31  105.60  3.000
 G4K  H32  CBQ  CBS  110.20  3.000
 G4K  H31  CBQ  CBS  110.36  3.000
 G4K  H32  CBQ  CBP  107.63  3.000
 G4K  H31  CBQ  CBP  109.32  3.000
 G4K  CBS  CBQ  CBP  113.41  3.000
 G4K  H35  CBS  H34  107.67  3.000
 G4K  H35  CBS  H33  107.76  3.000
 G4K  H34  CBS  H33  108.01  3.000
 G4K  H35  CBS  CBQ  109.85  3.000
 G4K  H34  CBS  CBQ  111.56  3.000
 G4K  H33  CBS  CBQ  111.82  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
 G4K  CONST_01  CAP  CAO  CAN  CAM     0.00   0.0  0
 G4K  CONST_04  CAP  CAQ  CAK  CAM     0.00   0.0  0
 G4K  CONST_05  CAH  CAK  CAM  CAN   180.00   0.0  0
 G4K  CONST_06  CAQ  CAK  CAM  CAN     0.00   0.0  0
 G4K  CONST_07  CAQ  CAP  CAO  CAN     0.00   0.0  0
 G4K  CONST_08  CAK  CAM  CAN  CAO     0.00   0.0  0
 G4K  CONST_09  CAK  CAQ  CAP  CAO     0.00   0.0  0
 G4K  CONST_10  CAH  CAK  CAQ  CAP   180.00   0.0  0
 G4K  CONST_13  CAL  CAI  CAH  CAK     0.00   0.0  0
 G4K  CONST_14  NAJ  CAI  CAH  CAK   180.00   0.0  0
 G4K  CONST_15  CAD  CAG  CAH  CAK   180.00   0.0  0
 G4K  CONST_18  CAE  NAJ  CAI  CAH     0.00   0.0  0
 G4K  CONST_19  CAE  CAD  CAG  CAH     0.00   0.0  0
 G4K  CONST_20  CAL  CAI  CAH  CAG   180.00   0.0  0
 G4K  CONST_21  NAJ  CAI  CAH  CAG     0.00   0.0  0
 G4K  CONST_22  NAJ  CAE  CAD  CAG     0.00   0.0  0
 G4K  CONST_23  CAI  NAJ  CAE  CAD     0.00   0.0  0
 G4K  CONST_24  CAI  CAH  CAG  CAD     0.00   0.0  0
 G4K  CONST_25  CAL  CAI  NAJ  CAE   180.00   0.0  0
 G4K  CONST_28  CAS  CAR  CAL  CAI   180.00   0.0  0
 G4K  CONST_29  CAU  CAV  CAL  CAI   180.00   0.0  0
 G4K  CONST_30  CAT  CAS  CAR  CAL     0.00   0.0  0
 G4K  CONST_31  CAT  CAU  CAV  CAL     0.00   0.0  0
 G4K  CONST_32  CAS  CAT  CAU  CAV     0.00   0.0  0
 G4K  CONST_33  CAS  CAR  CAL  CAV     0.00   0.0  0
 G4K  CONST_34  CAR  CAS  CAT  CAU     0.00   0.0  0
 G4K  CONST_35  CAR  CAL  CAV  CAU     0.00   0.0  0
 G4K  CONST_36  CBK  CBL  CBF  CBE     0.00   0.0  0
 G4K  CONST_37  CBK  CBJ  CBI  CBE     0.00   0.0  0
 G4K  CONST_38  CBL  CBK  CBJ  CBI     0.00   0.0  0
 G4K  CONST_39  CBL  CBF  CBE  CBI     0.00   0.0  0
 G4K  CONST_40  CBJ  CBK  CBL  CBF     0.00   0.0  0
 G4K  CONST_41  CBJ  CBI  CBE  CBF     0.00   0.0  0
 G4K  CONST_42  CAA  NAB  CAC  CAD     0.00   0.0  0
 G4K  CONST_43  CBF  CBE  NBD  CBA   180.00   0.0  0
 G4K  CONST_44  NBG  CBH  NBD  CBA   180.00   0.0  0
 G4K  CONST_45  NBG  CBF  CBE  NBD     0.00   0.0  0
 G4K  CONST_46  CBF  NBG  CBH  NBD     0.00   0.0  0
 G4K  CONST_47  CBH  NBG  CBF  CBE     0.00   0.0  0
 G4K  CONST_48  NBG  CBH  NBD  CBE     0.00   0.0  0
 G4K  CONST_49  CBF  CBE  NBD  CBH     0.00   0.0  0
 G4K  CONST_50  CAW  CAT  CAU  CAV   180.00   0.0  0
 G4K  CONST_51  CAW  CAT  CAS  CAR   180.00   0.0  0
 G4K  CONST_52  NBO  CBJ  CBI  CBE   180.00   0.0  0
 G4K  CONST_53  NBO  CBJ  CBK  CBL   180.00   0.0  0
 G4K  CONST_54  CAA  NAB  CAC  OBN   180.00   0.0  0
 G4K  CONST_55  OBM  CBH  NBD  CBA     0.00   0.0  0
 G4K  CONST_56  OBM  CBH  NBD  CBE   180.00   0.0  0
 G4K  CONST_57  CBF  NBG  CBH  OBM   180.00   0.0  0
 G4K  CONST_58  H3   CAO  CAN  CAM   180.00   0.0  0
 G4K  CONST_59  H5   CAQ  CAK  CAM   180.00   0.0  0
 G4K  CONST_60  H4   CAP  CAO  CAN   180.00   0.0  0
 G4K  CONST_61  H1   CAM  CAN  CAO   180.00   0.0  0
 G4K  CONST_62  H2   CAN  CAO  CAP   180.00   0.0  0
 G4K  CONST_63  H6   CAG  CAH  CAK     0.00   0.0  0
 G4K  CONST_64  H12  CAR  CAL  CAI     0.00   0.0  0
 G4K  CONST_65  H10  CAV  CAL  CAI     0.00   0.0  0
 G4K  CONST_66  H13  CAS  CAR  CAL   180.00   0.0  0
 G4K  CONST_67  H11  CAU  CAV  CAL   180.00   0.0  0
 G4K  CONST_68  H26  CBI  CBE  NBD     0.00   0.0  0
 G4K  CONST_69  H28  CBL  CBF  CBE   180.00   0.0  0
 G4K  CONST_70  H29  CBK  CBJ  CBI   180.00   0.0  0
 G4K  CONST_71  H36  NAB  CAC  CAD   180.00   0.0  0
 G4K  CONST_72  H27  NBG  CBH  NBD   180.00   0.0  0
 G4K  CONST_73  CBP  NBO  CBJ  CBI     0.00   0.0  0
 G4K  CONST_74  CBP  NBO  CBJ  CBK   180.00   0.0  0
 G4K  CONST_75  H30  NBO  CBJ  CBI   180.00   0.0  0
 G4K  CONST_76  OBR  CBP  NBO  CBJ     0.00   0.0  0
 G4K  CONST_77  CBQ  CBP  NBO  CBJ   180.00   0.0  0
 G4K  Var_01    CBA  CAZ  CAY  NAX   -56.18  30.0  1
 G4K  Var_02    CBA  CBB  CBC  NAX    56.98  30.0  1
 G4K  Var_03    CAZ  CAY  NAX  CBC    60.33  30.0  1
 G4K  Var_04    CAY  NAX  CBC  CBB   -60.76  30.0  1
 G4K  Var_05    NAX  CAW  CAT  CAU  -137.09  30.0  2
 G4K  Var_06    CBS  CBQ  CBP  NBO  -167.59  30.0  3
 G4K  Var_07    H33  CBS  CBQ  CBP   -59.31  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
 G4K  chir_01  CBA  NBD  CAZ  CBB  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
 G4K  plan-1  CAM  0.020
 G4K  plan-1  CAN  0.020
 G4K  plan-1  CAO  0.020
 G4K  plan-1  CAP  0.020
 G4K  plan-1  CAQ  0.020
 G4K  plan-1  CAK  0.020
 G4K  plan-1  CAH  0.020
 G4K  plan-1  H1   0.020
 G4K  plan-1  H2   0.020
 G4K  plan-1  H3   0.020
 G4K  plan-1  H4   0.020
 G4K  plan-1  H5   0.020
 G4K  plan-2  CAI  0.020
 G4K  plan-2  CAL  0.020
 G4K  plan-2  CAV  0.020
 G4K  plan-2  CAU  0.020
 G4K  plan-2  CAR  0.020
 G4K  plan-2  CAS  0.020
 G4K  plan-2  CAT  0.020
 G4K  plan-2  CAW  0.020
 G4K  plan-2  H10  0.020
 G4K  plan-2  H11  0.020
 G4K  plan-2  H12  0.020
 G4K  plan-2  H13  0.020
 G4K  plan-3  CBA  0.020
 G4K  plan-3  NBD  0.020
 G4K  plan-3  CBE  0.020
 G4K  plan-3  CBI  0.020
 G4K  plan-3  CBH  0.020
 G4K  plan-3  OBM  0.020
 G4K  plan-3  NBG  0.020
 G4K  plan-3  CBF  0.020
 G4K  plan-3  CBL  0.020
 G4K  plan-3  CBK  0.020
 G4K  plan-3  CBJ  0.020
 G4K  plan-3  NBO  0.020
 G4K  plan-3  H26  0.020
 G4K  plan-3  H27  0.020
 G4K  plan-3  H28  0.020
 G4K  plan-3  H29  0.020
 G4K  plan-4  CAK  0.020
 G4K  plan-4  CAH  0.020
 G4K  plan-4  CAG  0.020
 G4K  plan-4  CAD  0.020
 G4K  plan-4  CAC  0.020
 G4K  plan-4  OBN  0.020
 G4K  plan-4  NAB  0.020
 G4K  plan-4  CAA  0.020
 G4K  plan-4  CAF  0.020
 G4K  plan-4  CAE  0.020
 G4K  plan-4  NAJ  0.020
 G4K  plan-4  CAI  0.020
 G4K  plan-4  CAL  0.020
 G4K  plan-4  H6   0.020
 G4K  plan-4  H7   0.020
 G4K  plan-4  H8   0.020
 G4K  plan-4  H36  0.020
 G4K  plan-5  CBJ  0.020
 G4K  plan-5  NBO  0.020
 G4K  plan-5  CBP  0.020
 G4K  plan-5  OBR  0.020
 G4K  plan-5  CBQ  0.020
 G4K  plan-5  H30  0.020

