# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 20:52:01 2020
#   Inital geometry file: a 207 line input string
#   Ligand name: ~{N}-[1-methyl-2-oxidanylidene-3-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzimidazol-5-yl]propanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCC(=O)Nc1ccc2N(C)C(=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
 G4H  G4H  ~{N}-[1-methyl-2-oxidanylidene-3-[1-[[4-(5-oxidanylidene-3-phenyl-6~{H}-1,6-naphthyridin-2-yl)phenyl]methyl]piperidin-4-yl]benzimidazol-5-yl]propanamide  ligand  82  46  .  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_G4H
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
 G4H  CAR  C  CR16  0  -0.274   3.2670  -1.3346   1.4594
 G4H  CAS  C  CR16  0  -0.237   2.2846  -2.1713   1.9642
 G4H  CAT  C  CR16  0  -0.265   2.4770  -3.5476   1.9801
 G4H  CAU  C  CR16  0  -0.242   3.6634  -4.0800   1.4952
 G4H  CAV  C  CR16  0  -0.296   4.6487  -3.2414   0.9915
 G4H  CBJ  C  CR6   0   0.015   4.4598  -1.8608   0.9623
 G4H  CBM  C  CR6   0   0.038   5.5257  -0.9750   0.4477
 G4H  CBN  C  CR16  0  -0.194   6.8114  -1.0942   0.9366
 G4H  CBS  C  CR66  0  -0.171   7.8092  -0.2194   0.5157
 G4H  CBQ  C  CR6   0   0.531   9.1689  -0.3377   1.0394
 G4H  OAN  O  O     0  -0.472   9.5308  -1.1928   1.8349
 G4H  NBT  N  NR16  0  -0.679  10.0360   0.6095   0.5616
 G4H  CBR  C  CR16  0   0.038   9.7090   1.5967  -0.3214
 G4H  CBO  C  CR16  0  -0.432   8.4629   1.7231  -0.8166
 G4H  CBP  C  CR66  0   0.327   7.4641   0.7895  -0.3975
 G4H  NBK  N  N     0  -0.457   6.2249   0.8926  -0.8936
 G4H  CBL  C  CR6   0   0.197   5.2921   0.0405  -0.5125
 G4H  CBI  C  CR6   0  -0.001   3.9718   0.2061  -1.1604
 G4H  CBH  C  CR16  0  -0.272   3.3817   1.4676  -1.2324
 G4H  CBG  C  CR16  0  -0.274   2.1335   1.6270  -1.8100
 G4H  CBD  C  CR16  0  -0.254   3.3068  -0.8795  -1.7206
 G4H  CBE  C  CR16  0  -0.288   2.0683  -0.7095  -2.3200
 G4H  CBF  C  CR6   0   0.084   1.4589   0.5387  -2.3594
 G4H  CBC  C  CH2   0  -0.335   0.0937   0.7145  -2.9655
 G4H  NBB  N  NT    0  -0.412  -0.8736   1.2113  -2.0038
 G4H  CBA  C  CH2   0  -0.288  -2.1240   1.5410  -2.6650
 G4H  CAZ  C  CH2   0  -0.437  -3.1257   2.1510  -1.6968
 G4H  CAW  C  CH2   0  -0.283  -1.0822   0.2741  -0.9129
 G4H  CAX  C  CH2   0  -0.435  -2.0372   0.8364   0.1292
 G4H  CAY  C  CH1   0  -0.096  -3.3606   1.1924  -0.5356
 G4H  NAQ  N  NR5   0  -0.619  -4.3697   1.6669   0.3971
 G4H  CAL  C  CR56  0   0.369  -5.6028   1.0785   0.5994
 G4H  CAH  C  CR16  0  -0.421  -6.1682  -0.0520   0.0400
 G4H  CAI  C  CR5   0   0.684  -4.2622   2.7979   1.1791
 G4H  OAD  O  O     0  -0.508  -3.3142   3.5625   1.2397
 G4H  NAJ  N  NR5   0  -0.587  -5.4397   2.8992   1.8790
 G4H  CAO  C  CH3   0  -0.536  -5.7494   3.9357   2.8285
 G4H  CAK  C  CR56  0   0.307  -6.2757   1.8577   1.5407
 G4H  CAE  C  CR16  0  -0.304  -7.5482   1.5208   1.9545
 G4H  CAF  C  CR16  0  -0.379  -8.1300   0.3876   1.4001
 G4H  CAG  C  CR6   0   0.375  -7.4602  -0.3962   0.4538
 G4H  NAC  N  NH1   0  -0.748  -8.1538  -1.5103  -0.0347
 G4H  CAB  C  C     0   0.550  -7.7723  -2.4399  -0.9474
 G4H  OAP  O  O     0  -0.475  -6.6776  -2.4566  -1.4834
 G4H  CAA  C  CH2   0  -0.584  -8.8521  -3.4547  -1.2633
 G4H  CAM  C  CH3   0  -0.657  -8.3220  -4.7037  -1.9447
 G4H  H1   H  HCR6  0   0.252   3.1055  -0.2641   1.4574
 G4H  H2   H  HCR6  0   0.256   1.3662  -1.7469   2.3483
 G4H  H3   H  HCR6  0   0.257   1.7062  -4.1997   2.3703
 G4H  H4   H  HCR6  0   0.257   3.8232  -5.1504   1.5024
 G4H  H5   H  HCR6  0   0.255   5.5651  -3.6663   0.5999
 G4H  H6   H  HCR6  0   0.273   7.0399  -1.8532   1.6745
 G4H  H7   H  HCR6  0   0.315  10.5165   2.2609  -0.5907
 G4H  H8   H  HCR6  0   0.275   8.2209   2.5097  -1.5152
 G4H  H10  H  HCR6  0   0.251   3.8937   2.3238  -0.8116
 G4H  H11  H  HCR6  0   0.248   1.6754   2.6084  -1.8325
 G4H  H12  H  HCR6  0   0.255   3.7521  -1.8656  -1.6926
 G4H  H13  H  HCR6  0   0.251   1.5636  -1.5662  -2.7502
 G4H  H14  H  HCH2  0   0.252   0.1511   1.4383  -3.7840
 G4H  H15  H  HCH2  0   0.212  -0.2294  -0.2393  -3.4163
 G4H  H17  H  HCH2  0   0.244  -1.9181   2.2511  -3.4693
 G4H  H18  H  HCH2  0   0.193  -2.5758   0.6511  -3.1394
 G4H  H19  H  HCH2  0   0.238  -2.7489   3.1069  -1.3279
 G4H  H20  H  HCH2  0   0.244  -4.0637   2.3444  -2.2219
 G4H  H21  H  HCH2  0   0.192  -1.4688  -0.6934  -1.2831
 G4H  H22  H  HCH2  0   0.248  -0.1221   0.0605  -0.4390
 G4H  H23  H  HCH2  0   0.244  -2.1956   0.0918   0.9122
 G4H  H24  H  HCH2  0   0.239  -1.5942   1.7190   0.5925
 G4H  H25  H  HCH1  0   0.257  -3.7678   0.2670  -0.9521
 G4H  H26  H  HCR6  0   0.296  -5.6366  -0.6455  -0.6853
 G4H  H27  H  HCH3  0   0.267  -4.9489   4.6694   2.8319
 G4H  H28  H  HCH3  0   0.254  -6.6788   4.4355   2.5570
 G4H  H29  H  HCH3  0   0.254  -5.8521   3.5254   3.8333
 G4H  H30  H  HCR6  0   0.275  -8.0879   2.1116   2.6826
 G4H  H31  H  HCR6  0   0.269  -9.1299   0.1095   1.7099
 G4H  H32  H  HNH1  0   0.414  -9.0847  -1.6216   0.3380
 G4H  H33  H  HCH2  0   0.261  -9.3863  -3.7192  -0.3472
 G4H  H34  H  HCH2  0   0.277  -9.5897  -2.9598  -1.9035
 G4H  H35  H  HCH3  0   0.230  -7.8283  -4.4708  -2.8866
 G4H  H36  H  HCH3  0   0.229  -7.6099  -5.2330  -1.3118
 G4H  H37  H  HCH3  0   0.236  -9.1443  -5.3849  -2.1611
 G4H  H16  H  HNR6  0   0.425  10.9878   0.5660   0.8985

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
 G4H  CAM  CAA  single    1.518  0.020  1.518
 G4H  CAF  CAE  aromatic  1.389  0.020  1.389
 G4H  CAF  CAG  aromatic  1.399  0.020  1.399
 G4H  CAE  CAK  aromatic  1.380  0.020  1.380
 G4H  NAC  CAG  single    1.400  0.020  1.400
 G4H  NAC  CAB  single    1.358  0.020  1.358
 G4H  CAG  CAH  aromatic  1.400  0.020  1.400
 G4H  CAA  CAB  single    1.515  0.020  1.515
 G4H  CAK  NAJ  single    1.378  0.020  1.378
 G4H  CAK  CAL  aromatic  1.395  0.020  1.395
 G4H  CAO  NAJ  single    1.439  0.020  1.439
 G4H  CAB  OAP  double    1.219  0.020  1.219
 G4H  CAH  CAL  aromatic  1.382  0.020  1.382
 G4H  NAJ  CAI  single    1.374  0.020  1.374
 G4H  CAL  NAQ  single    1.381  0.020  1.381
 G4H  CAI  NAQ  single    1.379  0.020  1.379
 G4H  CAI  OAD  double    1.219  0.020  1.219
 G4H  NAQ  CAY  single    1.454  0.020  1.454
 G4H  CAX  CAY  single    1.523  0.020  1.523
 G4H  CAX  CAW  single    1.521  0.020  1.521
 G4H  CAY  CAZ  single    1.524  0.020  1.524
 G4H  CAW  NBB  single    1.453  0.020  1.453
 G4H  CAZ  CBA  single    1.521  0.020  1.521
 G4H  NBB  CBA  single    1.452  0.020  1.452
 G4H  NBB  CBC  single    1.452  0.020  1.452
 G4H  CBC  CBF  single    1.504  0.020  1.504
 G4H  CBE  CBF  aromatic  1.390  0.020  1.390
 G4H  CBE  CBD  aromatic  1.386  0.020  1.386
 G4H  CBF  CBG  aromatic  1.393  0.020  1.393
 G4H  CBD  CBI  aromatic  1.391  0.020  1.391
 G4H  CBG  CBH  aromatic  1.385  0.020  1.385
 G4H  CBI  CBH  aromatic  1.394  0.020  1.394
 G4H  CBI  CBL  single    1.480  0.020  1.480
 G4H  CAV  CAU  aromatic  1.388  0.020  1.388
 G4H  CAV  CBJ  aromatic  1.394  0.020  1.394
 G4H  CAU  CAT  aromatic  1.388  0.020  1.388
 G4H  CBL  NBK  aromatic  1.320  0.020  1.320
 G4H  CBL  CBM  aromatic  1.417  0.020  1.417
 G4H  NBK  CBP  aromatic  1.339  0.020  1.339
 G4H  CBJ  CBM  single    1.478  0.020  1.478
 G4H  CBJ  CAR  aromatic  1.395  0.020  1.395
 G4H  CBM  CBN  aromatic  1.381  0.020  1.381
 G4H  CAT  CAS  aromatic  1.390  0.020  1.390
 G4H  CBP  CBO  single    1.430  0.020  1.430
 G4H  CBP  CBS  aromatic  1.404  0.020  1.404
 G4H  CBO  CBR  double    1.347  0.020  1.347
 G4H  CBN  CBS  aromatic  1.392  0.020  1.392
 G4H  CBS  CBQ  single    1.462  0.020  1.462
 G4H  CAR  CAS  aromatic  1.386  0.020  1.386
 G4H  CBR  NBT  single    1.364  0.020  1.364
 G4H  CBQ  NBT  single    1.370  0.020  1.370
 G4H  CBQ  OAN  double    1.223  0.020  1.223
 G4H  CAR  H1   single    0.930  0.020  1.080
 G4H  CAS  H2   single    0.930  0.020  1.080
 G4H  CAT  H3   single    0.930  0.020  1.080
 G4H  CAU  H4   single    0.930  0.020  1.080
 G4H  CAV  H5   single    0.930  0.020  1.080
 G4H  CBN  H6   single    0.930  0.020  1.080
 G4H  CBR  H7   single    0.930  0.020  1.080
 G4H  CBO  H8   single    0.930  0.020  1.080
 G4H  CBH  H10  single    0.930  0.020  1.080
 G4H  CBG  H11  single    0.930  0.020  1.080
 G4H  CBD  H12  single    0.930  0.020  1.080
 G4H  CBE  H13  single    0.930  0.020  1.080
 G4H  CBC  H14  single    0.970  0.020  1.090
 G4H  CBC  H15  single    0.970  0.020  1.090
 G4H  CBA  H17  single    0.970  0.020  1.090
 G4H  CBA  H18  single    0.970  0.020  1.090
 G4H  CAZ  H19  single    0.970  0.020  1.090
 G4H  CAZ  H20  single    0.970  0.020  1.090
 G4H  CAW  H21  single    0.970  0.020  1.090
 G4H  CAW  H22  single    0.970  0.020  1.090
 G4H  CAX  H23  single    0.970  0.020  1.090
 G4H  CAX  H24  single    0.970  0.020  1.090
 G4H  CAY  H25  single    0.970  0.020  1.090
 G4H  CAH  H26  single    0.930  0.020  1.080
 G4H  CAO  H27  single    0.970  0.020  1.090
 G4H  CAO  H28  single    0.970  0.020  1.090
 G4H  CAO  H29  single    0.970  0.020  1.090
 G4H  CAE  H30  single    0.930  0.020  1.080
 G4H  CAF  H31  single    0.930  0.020  1.080
 G4H  NAC  H32  single    0.860  0.020  1.020
 G4H  CAA  H33  single    0.970  0.020  1.090
 G4H  CAA  H34  single    0.970  0.020  1.090
 G4H  CAM  H35  single    0.970  0.020  1.090
 G4H  CAM  H36  single    0.970  0.020  1.090
 G4H  CAM  H37  single    0.970  0.020  1.090
 G4H  NBT  H16  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
 G4H  H1   CAR  CBJ  119.99  3.000
 G4H  H1   CAR  CAS  119.47  3.000
 G4H  CBJ  CAR  CAS  120.54  3.000
 G4H  H2   CAS  CAT  120.12  3.000
 G4H  H2   CAS  CAR  119.62  3.000
 G4H  CAT  CAS  CAR  120.27  3.000
 G4H  H3   CAT  CAU  120.24  3.000
 G4H  H3   CAT  CAS  120.15  3.000
 G4H  CAU  CAT  CAS  119.62  3.000
 G4H  H4   CAU  CAV  119.67  3.000
 G4H  H4   CAU  CAT  120.22  3.000
 G4H  CAV  CAU  CAT  120.11  3.000
 G4H  H5   CAV  CBJ  119.71  3.000
 G4H  H5   CAV  CAU  119.64  3.000
 G4H  CBJ  CAV  CAU  120.64  3.000
 G4H  CBM  CBJ  CAV  120.21  3.000
 G4H  CBM  CBJ  CAR  120.95  3.000
 G4H  CAV  CBJ  CAR  118.82  3.000
 G4H  CBL  CBM  CBN  117.09  3.000
 G4H  CBN  CBM  CBJ  119.76  3.000
 G4H  CBL  CBM  CBJ  123.12  3.000
 G4H  H6   CBN  CBS  119.68  3.000
 G4H  H6   CBN  CBM  119.89  3.000
 G4H  CBS  CBN  CBM  120.40  3.000
 G4H  CBP  CBS  CBQ  121.32  3.000
 G4H  CBQ  CBS  CBN  120.50  3.000
 G4H  CBP  CBS  CBN  118.17  3.000
 G4H  NBT  CBQ  OAN  121.54  3.000
 G4H  OAN  CBQ  CBS  124.40  3.000
 G4H  NBT  CBQ  CBS  114.06  3.000
 G4H  H16  NBT  CBR  118.21  3.000
 G4H  H16  NBT  CBQ  116.74  3.000
 G4H  CBR  NBT  CBQ  125.05  3.000
 G4H  H7   CBR  CBO  122.86  3.000
 G4H  H7   CBR  NBT  115.30  3.000
 G4H  CBO  CBR  NBT  121.85  3.000
 G4H  H8   CBO  CBP  120.59  3.000
 G4H  H8   CBO  CBR  120.91  3.000
 G4H  CBP  CBO  CBR  118.50  3.000
 G4H  NBK  CBP  CBO  119.18  3.000
 G4H  CBO  CBP  CBS  119.22  3.000
 G4H  NBK  CBP  CBS  121.60  3.000
 G4H  CBL  NBK  CBP  119.84  3.000
 G4H  CBI  CBL  NBK  115.59  3.000
 G4H  NBK  CBL  CBM  122.81  3.000
 G4H  CBI  CBL  CBM  121.60  3.000
 G4H  CBD  CBI  CBH  118.88  3.000
 G4H  CBH  CBI  CBL  120.08  3.000
 G4H  CBD  CBI  CBL  121.03  3.000
 G4H  H10  CBH  CBG  119.82  3.000
 G4H  H10  CBH  CBI  119.69  3.000
 G4H  CBG  CBH  CBI  120.47  3.000
 G4H  H11  CBG  CBF  119.65  3.000
 G4H  H11  CBG  CBH  119.62  3.000
 G4H  CBF  CBG  CBH  120.73  3.000
 G4H  H12  CBD  CBE  119.37  3.000
 G4H  H12  CBD  CBI  120.27  3.000
 G4H  CBE  CBD  CBI  120.36  3.000
 G4H  H13  CBE  CBF  119.65  3.000
 G4H  H13  CBE  CBD  119.40  3.000
 G4H  CBF  CBE  CBD  120.95  3.000
 G4H  CBC  CBF  CBE  120.96  3.000
 G4H  CBE  CBF  CBG  118.56  3.000
 G4H  CBC  CBF  CBG  120.47  3.000
 G4H  H15  CBC  H14  106.36  3.000
 G4H  H15  CBC  NBB  111.81  3.000
 G4H  H14  CBC  NBB  107.71  3.000
 G4H  H15  CBC  CBF  109.23  3.000
 G4H  H14  CBC  CBF  109.34  3.000
 G4H  NBB  CBC  CBF  112.20  3.000
 G4H  CAW  NBB  CBA  111.39  3.000
 G4H  CBA  NBB  CBC  110.47  3.000
 G4H  CAW  NBB  CBC  111.85  3.000
 G4H  H18  CBA  H17  106.53  3.000
 G4H  H18  CBA  CAZ  109.08  3.000
 G4H  H17  CBA  CAZ  109.40  3.000
 G4H  H18  CBA  NBB  111.39  3.000
 G4H  H17  CBA  NBB  108.69  3.000
 G4H  CAZ  CBA  NBB  111.61  3.000
 G4H  H20  CAZ  H19  107.69  3.000
 G4H  H20  CAZ  CAY  110.20  3.000
 G4H  H19  CAZ  CAY  110.27  3.000
 G4H  H20  CAZ  CBA  109.31  3.000
 G4H  H19  CAZ  CBA  109.82  3.000
 G4H  CAY  CAZ  CBA  109.53  3.000
 G4H  H22  CAW  H21  106.36  3.000
 G4H  H22  CAW  CAX  109.09  3.000
 G4H  H21  CAW  CAX  109.46  3.000
 G4H  H22  CAW  NBB  109.01  3.000
 G4H  H21  CAW  NBB  111.30  3.000
 G4H  CAX  CAW  NBB  111.46  3.000
 G4H  H24  CAX  H23  107.82  3.000
 G4H  H24  CAX  CAY  110.43  3.000
 G4H  H23  CAX  CAY  110.26  3.000
 G4H  H24  CAX  CAW  109.58  3.000
 G4H  H23  CAX  CAW  109.28  3.000
 G4H  CAY  CAX  CAW  109.44  3.000
 G4H  H25  CAY  NAQ  105.19  3.000
 G4H  H25  CAY  CAX  106.98  3.000
 G4H  NAQ  CAY  CAX  113.54  3.000
 G4H  H25  CAY  CAZ  107.43  3.000
 G4H  CAX  CAY  CAZ  110.23  3.000
 G4H  NAQ  CAY  CAZ  112.99  3.000
 G4H  CAI  NAQ  CAL  109.63  3.000
 G4H  CAI  NAQ  CAY  125.26  3.000
 G4H  CAL  NAQ  CAY  125.07  3.000
 G4H  CAK  CAL  CAH  122.18  3.000
 G4H  CAH  CAL  NAQ  130.87  3.000
 G4H  CAK  CAL  NAQ  106.95  3.000
 G4H  H26  CAH  CAG  121.27  3.000
 G4H  H26  CAH  CAL  121.41  3.000
 G4H  CAG  CAH  CAL  117.32  3.000
 G4H  NAJ  CAI  OAD  126.50  3.000
 G4H  OAD  CAI  NAQ  127.09  3.000
 G4H  NAJ  CAI  NAQ  106.41  3.000
 G4H  CAK  NAJ  CAO  125.15  3.000
 G4H  CAO  NAJ  CAI  125.01  3.000
 G4H  CAK  NAJ  CAI  109.83  3.000
 G4H  H29  CAO  H28  108.78  3.000
 G4H  H29  CAO  H27  108.72  3.000
 G4H  H28  CAO  H27  108.64  3.000
 G4H  H29  CAO  NAJ  110.93  3.000
 G4H  H28  CAO  NAJ  110.46  3.000
 G4H  H27  CAO  NAJ  109.26  3.000
 G4H  CAE  CAK  NAJ  132.11  3.000
 G4H  NAJ  CAK  CAL  107.17  3.000
 G4H  CAE  CAK  CAL  120.72  3.000
 G4H  H30  CAE  CAF  120.34  3.000
 G4H  H30  CAE  CAK  121.91  3.000
 G4H  CAF  CAE  CAK  117.76  3.000
 G4H  H31  CAF  CAG  119.44  3.000
 G4H  H31  CAF  CAE  118.81  3.000
 G4H  CAG  CAF  CAE  121.75  3.000
 G4H  NAC  CAG  CAF  116.38  3.000
 G4H  NAC  CAG  CAH  123.35  3.000
 G4H  CAF  CAG  CAH  120.27  3.000
 G4H  H32  NAC  CAB  115.60  3.000
 G4H  H32  NAC  CAG  114.58  3.000
 G4H  CAB  NAC  CAG  129.80  3.000
 G4H  CAA  CAB  OAP  122.63  3.000
 G4H  OAP  CAB  NAC  123.88  3.000
 G4H  CAA  CAB  NAC  113.49  3.000
 G4H  H34  CAA  H33  105.67  3.000
 G4H  H34  CAA  CAM  110.16  3.000
 G4H  H33  CAA  CAM  110.35  3.000
 G4H  H34  CAA  CAB  107.41  3.000
 G4H  H33  CAA  CAB  109.62  3.000
 G4H  CAM  CAA  CAB  113.31  3.000
 G4H  H37  CAM  H36  107.75  3.000
 G4H  H37  CAM  H35  107.70  3.000
 G4H  H36  CAM  H35  108.06  3.000
 G4H  H37  CAM  CAA  109.88  3.000
 G4H  H36  CAM  CAA  111.53  3.000
 G4H  H35  CAM  CAA  111.75  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
 G4H  CONST_01  CAU  CAV  CBJ  CAR     0.00   0.0  0
 G4H  CONST_04  CAU  CAT  CAS  CAR     0.00   0.0  0
 G4H  CONST_05  CAV  CAU  CAT  CAS     0.00   0.0  0
 G4H  CONST_06  CAV  CBJ  CAR  CAS     0.00   0.0  0
 G4H  CONST_07  CBM  CBJ  CAR  CAS   180.00   0.0  0
 G4H  CONST_08  CBJ  CAV  CAU  CAT     0.00   0.0  0
 G4H  CONST_09  CBJ  CAR  CAS  CAT     0.00   0.0  0
 G4H  CONST_10  CBM  CBJ  CAV  CAU   180.00   0.0  0
 G4H  CONST_13  CBI  CBL  CBM  CBJ     0.00   0.0  0
 G4H  CONST_14  NBK  CBL  CBM  CBJ   180.00   0.0  0
 G4H  CONST_15  CBS  CBN  CBM  CBJ   180.00   0.0  0
 G4H  CONST_18  CBP  NBK  CBL  CBM     0.00   0.0  0
 G4H  CONST_19  CBP  CBS  CBN  CBM     0.00   0.0  0
 G4H  CONST_20  CBI  CBL  CBM  CBN   180.00   0.0  0
 G4H  CONST_21  NBK  CBL  CBM  CBN     0.00   0.0  0
 G4H  CONST_22  NBK  CBP  CBS  CBN     0.00   0.0  0
 G4H  CONST_23  CBL  NBK  CBP  CBS     0.00   0.0  0
 G4H  CONST_24  CBL  CBM  CBN  CBS     0.00   0.0  0
 G4H  CONST_25  CBI  CBL  NBK  CBP   180.00   0.0  0
 G4H  CONST_28  CBE  CBD  CBI  CBL   180.00   0.0  0
 G4H  CONST_29  CBG  CBH  CBI  CBL   180.00   0.0  0
 G4H  CONST_30  CBF  CBE  CBD  CBI     0.00   0.0  0
 G4H  CONST_31  CBF  CBG  CBH  CBI     0.00   0.0  0
 G4H  CONST_32  CBE  CBF  CBG  CBH     0.00   0.0  0
 G4H  CONST_33  CBE  CBD  CBI  CBH     0.00   0.0  0
 G4H  CONST_34  CBD  CBE  CBF  CBG     0.00   0.0  0
 G4H  CONST_35  CBD  CBI  CBH  CBG     0.00   0.0  0
 G4H  CONST_36  CAF  CAE  CAK  CAL     0.00   0.0  0
 G4H  CONST_37  CAF  CAG  CAH  CAL     0.00   0.0  0
 G4H  CONST_38  CAE  CAF  CAG  CAH     0.00   0.0  0
 G4H  CONST_39  CAE  CAK  CAL  CAH     0.00   0.0  0
 G4H  CONST_40  CAG  CAF  CAE  CAK     0.00   0.0  0
 G4H  CONST_41  CAG  CAH  CAL  CAK     0.00   0.0  0
 G4H  CONST_42  CBR  NBT  CBQ  CBS     0.00   0.0  0
 G4H  CONST_43  CAK  CAL  NAQ  CAY   180.00   0.0  0
 G4H  CONST_44  NAJ  CAI  NAQ  CAY   180.00   0.0  0
 G4H  CONST_45  NAJ  CAK  CAL  NAQ     0.00   0.0  0
 G4H  CONST_46  CAK  NAJ  CAI  NAQ     0.00   0.0  0
 G4H  CONST_47  CAI  NAJ  CAK  CAL     0.00   0.0  0
 G4H  CONST_48  NAJ  CAI  NAQ  CAL     0.00   0.0  0
 G4H  CONST_49  CAK  CAL  NAQ  CAI     0.00   0.0  0
 G4H  CONST_50  CBC  CBF  CBG  CBH   180.00   0.0  0
 G4H  CONST_51  CBC  CBF  CBE  CBD   180.00   0.0  0
 G4H  CONST_52  NAC  CAG  CAH  CAL   180.00   0.0  0
 G4H  CONST_53  NAC  CAG  CAF  CAE   180.00   0.0  0
 G4H  CONST_54  CBR  NBT  CBQ  OAN   180.00   0.0  0
 G4H  CONST_55  OAD  CAI  NAQ  CAY     0.00   0.0  0
 G4H  CONST_56  CAO  NAJ  CAI  NAQ   180.00   0.0  0
 G4H  CONST_57  CAO  NAJ  CAK  CAL   180.00   0.0  0
 G4H  CONST_58  OAD  CAI  NAQ  CAL   180.00   0.0  0
 G4H  CONST_59  CAK  NAJ  CAI  OAD   180.00   0.0  0
 G4H  CONST_60  H5   CAV  CBJ  CAR   180.00   0.0  0
 G4H  CONST_61  H3   CAT  CAS  CAR   180.00   0.0  0
 G4H  CONST_62  H4   CAU  CAT  CAS   180.00   0.0  0
 G4H  CONST_63  H1   CAR  CAS  CAT   180.00   0.0  0
 G4H  CONST_64  H2   CAS  CAT  CAU   180.00   0.0  0
 G4H  CONST_65  H6   CBN  CBM  CBJ     0.00   0.0  0
 G4H  CONST_66  H12  CBD  CBI  CBL     0.00   0.0  0
 G4H  CONST_67  H10  CBH  CBI  CBL     0.00   0.0  0
 G4H  CONST_68  H13  CBE  CBD  CBI   180.00   0.0  0
 G4H  CONST_69  H11  CBG  CBH  CBI   180.00   0.0  0
 G4H  CONST_70  H26  CAH  CAL  NAQ     0.00   0.0  0
 G4H  CONST_71  H30  CAE  CAK  CAL   180.00   0.0  0
 G4H  CONST_72  H31  CAF  CAG  CAH   180.00   0.0  0
 G4H  CONST_73  H16  NBT  CBQ  CBS   180.00   0.0  0
 G4H  CONST_74  CAB  NAC  CAG  CAH     0.00   0.0  0
 G4H  CONST_75  CAB  NAC  CAG  CAF   180.00   0.0  0
 G4H  CONST_76  CAO  NAJ  CAI  OAD     0.00   0.0  0
 G4H  CONST_77  H32  NAC  CAG  CAH   180.00   0.0  0
 G4H  CONST_78  CAA  CAB  NAC  CAG   180.00   0.0  0
 G4H  CONST_79  OAP  CAB  NAC  CAG     0.00   0.0  0
 G4H  Var_01    CAY  CAX  CAW  NBB    57.19  30.0  1
 G4H  Var_02    CAY  CAZ  CBA  NBB   -56.77  30.0  1
 G4H  Var_03    CAX  CAW  NBB  CBA   -59.03  30.0  1
 G4H  Var_04    CAW  NBB  CBA  CAZ    58.84  30.0  1
 G4H  Var_05    NBB  CBC  CBF  CBG   -60.12  30.0  2
 G4H  Var_06    H27  CAO  NAJ  CAI     5.31  30.0  3
 G4H  Var_07    CAM  CAA  CAB  NAC  -163.00  30.0  2
 G4H  Var_08    H35  CAM  CAA  CAB   -59.51  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
 G4H  chir_01  CAY  NAQ  CAX  CAZ  positiv

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
 G4H  plan-1  CAR  0.020
 G4H  plan-1  CAS  0.020
 G4H  plan-1  CAT  0.020
 G4H  plan-1  CAU  0.020
 G4H  plan-1  CAV  0.020
 G4H  plan-1  CBJ  0.020
 G4H  plan-1  CBM  0.020
 G4H  plan-1  H1   0.020
 G4H  plan-1  H2   0.020
 G4H  plan-1  H3   0.020
 G4H  plan-1  H4   0.020
 G4H  plan-1  H5   0.020
 G4H  plan-2  CBL  0.020
 G4H  plan-2  CBI  0.020
 G4H  plan-2  CBH  0.020
 G4H  plan-2  CBG  0.020
 G4H  plan-2  CBD  0.020
 G4H  plan-2  CBE  0.020
 G4H  plan-2  CBF  0.020
 G4H  plan-2  CBC  0.020
 G4H  plan-2  H10  0.020
 G4H  plan-2  H11  0.020
 G4H  plan-2  H12  0.020
 G4H  plan-2  H13  0.020
 G4H  plan-3  CAY  0.020
 G4H  plan-3  NAQ  0.020
 G4H  plan-3  CAL  0.020
 G4H  plan-3  CAH  0.020
 G4H  plan-3  CAI  0.020
 G4H  plan-3  OAD  0.020
 G4H  plan-3  NAJ  0.020
 G4H  plan-3  CAO  0.020
 G4H  plan-3  CAK  0.020
 G4H  plan-3  CAE  0.020
 G4H  plan-3  CAF  0.020
 G4H  plan-3  CAG  0.020
 G4H  plan-3  NAC  0.020
 G4H  plan-3  H26  0.020
 G4H  plan-3  H30  0.020
 G4H  plan-3  H31  0.020
 G4H  plan-4  CBJ  0.020
 G4H  plan-4  CBM  0.020
 G4H  plan-4  CBN  0.020
 G4H  plan-4  CBS  0.020
 G4H  plan-4  CBQ  0.020
 G4H  plan-4  OAN  0.020
 G4H  plan-4  NBT  0.020
 G4H  plan-4  CBR  0.020
 G4H  plan-4  CBO  0.020
 G4H  plan-4  CBP  0.020
 G4H  plan-4  NBK  0.020
 G4H  plan-4  CBL  0.020
 G4H  plan-4  CBI  0.020
 G4H  plan-4  H6   0.020
 G4H  plan-4  H7   0.020
 G4H  plan-4  H8   0.020
 G4H  plan-4  H16  0.020
 G4H  plan-5  CAG  0.020
 G4H  plan-5  NAC  0.020
 G4H  plan-5  CAB  0.020
 G4H  plan-5  OAP  0.020
 G4H  plan-5  CAA  0.020
 G4H  plan-5  H32  0.020

