# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Tue Jun  2 14:02:02 2020
#   Inital geometry file: a 166 line input string
#   Ligand name: 1-ethyl-3-[5-[2-[(1S,5R)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(2-oxidanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-2-yl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCNC(=O)Nc1cc(c2scc(n2)C(F)(F)F)c(cn1)c3cc(cnc3N4[C@H]5CC[C@@H]4CN(C)C5)C6=NNC(=O)O6
#
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
 54B  54B  1-ethyl-3-[5-[2-[(1S,5R)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-(2-oxidanylidene-3H-1,3,4-oxadiazol-5-yl)pyridin-3-yl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-2-yl]urea  ligand  68  42  .  2022-07-23  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_54B
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
 54B  FBL  F  F     0  -0.311  -2.2565  -4.5605  -1.8762
 54B  CBK  C  CT    0   1.070  -1.1442  -4.5705  -1.1337
 54B  FBM  F  F     0  -0.308  -1.5103  -4.9263   0.1034
 54B  FBN  F  F     0  -0.301  -0.3477  -5.5301  -1.6077
 54B  CBJ  C  CR5   0   0.065  -0.4674  -3.2441  -1.1473
 54B  NBO  N  N     0  -0.381  -1.1720  -2.1602  -0.7404
 54B  CBI  C  CR15  0  -0.525   0.8166  -3.0159  -1.5268
 54B  SBP  S  S2    0   0.306   1.1658  -1.3587  -1.3539
 54B  CBH  C  CR5   0  -0.041  -0.4453  -1.0881  -0.7803
 54B  CBF  C  CR6   0   0.235  -0.9746   0.2383  -0.4443
 54B  CBE  C  CR16  0  -0.461  -2.3161   0.4738  -0.6795
 54B  CAX  C  CR6   0   0.565  -2.8538   1.7335  -0.3904
 54B  NAY  N  NH1   0  -0.779  -4.2038   1.9151  -0.6036
 54B  CAZ  C  C     0   0.728  -4.9192   3.1040  -0.6286
 54B  OBA  O  O     0  -0.500  -4.4065   4.2075  -0.6022
 54B  NBB  N  NH1   0  -0.677  -6.2526   2.9006  -0.7222
 54B  CBC  C  CH2   0  -0.261  -7.1987   3.9977  -0.7178
 54B  CBD  C  CH3   0  -0.691  -8.5510   3.5299  -1.2223
 54B  NAW  N  N     0  -0.420  -2.1155   2.7194   0.0908
 54B  CAV  C  CR16  0  -0.072  -0.8307   2.4833   0.3125
 54B  CAU  C  CR6   0  -0.066  -0.1904   1.2729   0.0901
 54B  CAT  C  CR6   0  -0.149   1.2474   1.1305   0.3899
 54B  CAS  C  CR16  0  -0.172   2.1594   1.8874  -0.3110
 54B  CAL  C  CR6   0  -0.116   3.5314   1.6863  -0.1384
 54B  CAM  C  CR5   0   0.498   4.4904   2.4703  -0.8814
 54B  OAN  O  O     0  -0.463   5.8077   2.1845  -0.7877
 54B  CAO  C  CR5   0   0.653   6.4665   3.0786  -1.5900
 54B  OAP  O  O     0  -0.451   7.6591   3.1018  -1.7341
 54B  NAQ  N  NR15  0  -0.510   5.4776   3.8313  -2.1061
 54B  NAR  N  N     0  -0.258   4.2507   3.4562  -1.6620
 54B  CAK  C  CR16  0  -0.059   3.9156   0.6834   0.7411
 54B  NAJ  N  N     0  -0.445   3.0577  -0.0204   1.4571
 54B  CAI  C  CR6   0   0.499   1.7505   0.1926   1.3356
 54B  NAH  N  NT    0  -0.472   0.9065  -0.5867   2.0716
 54B  CAC  C  CH1   0  -0.157   1.4275  -1.6628   2.9141
 54B  CAB  C  CH2   0  -0.442   1.5724  -1.0060   4.2959
 54B  CAA  C  CH2   0  -0.428   0.5015   0.1016   4.2867
 54B  CAG  C  CH1   0  -0.182  -0.1686  -0.0316   2.9051
 54B  CAF  C  CH2   0  -0.256  -1.3063  -1.0423   2.9285
 54B  NAE  N  NT    0  -0.415  -0.8560  -2.2866   3.5174
 54B  CBG  C  CH3   0  -0.516  -1.8896  -3.2918   3.5316
 54B  CAD  C  CH2   0  -0.251   0.3729  -2.7625   2.9175
 54B  H1   H  HCR5  0   0.329   1.5588  -3.7126  -1.8837
 54B  H4   H  HCR6  0   0.284  -2.9368  -0.3028  -1.1068
 54B  H5   H  HNH1  0   0.417  -4.7145   1.0740  -0.8241
 54B  H6   H  HNH1  0   0.397  -6.6224   1.9812  -0.5359
 54B  H7   H  HCH2  0   0.229  -7.3012   4.4200   0.2870
 54B  H8   H  HCH2  0   0.240  -6.8188   4.7934  -1.3583
 54B  H9   H  HCH3  0   0.242  -9.2627   4.3537  -1.1993
 54B  H10  H  HCH3  0   0.234  -8.4858   3.1658  -2.2476
 54B  H11  H  HCH3  0   0.231  -8.9538   2.7286  -0.6007
 54B  H12  H  HCR6  0   0.271  -0.2630   3.3105   0.7264
 54B  H13  H  HCR6  0   0.275   1.8019   2.6038  -1.0403
 54B  H14  H  HNR5  0   0.444   5.5834   4.6109  -2.7359
 54B  H15  H  HCR6  0   0.275   4.9622   0.4418   0.8892
 54B  H16  H  HCH1  0   0.267   2.3625  -2.0523   2.5192
 54B  H17  H  HCH2  0   0.237   1.4230  -1.7268   5.0997
 54B  H18  H  HCH2  0   0.240   2.5731  -0.5870   4.4076
 54B  H19  H  HCH2  0   0.242  -0.2255  -0.0081   5.0914
 54B  H20  H  HCH2  0   0.241   0.9535   1.0897   4.3849
 54B  H21  H  HCH1  0   0.277  -0.5289   0.9209   2.5249
 54B  H22  H  HCH2  0   0.239  -2.1290  -0.6452   3.5297
 54B  H23  H  HCH2  0   0.213  -1.6893  -1.1773   1.9044
 54B  H25  H  HCH3  0   0.192  -2.2131  -3.5987   2.5257
 54B  H26  H  HCH3  0   0.231  -1.5371  -4.1829   4.0541
 54B  H27  H  HCH3  0   0.231  -2.7666  -2.9194   4.0641
 54B  H28  H  HCH2  0   0.203   0.2316  -3.1164   1.8814
 54B  H29  H  HCH2  0   0.237   0.7399  -3.6128   3.4994

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
 54B  FBL  CBK  single    1.337  0.020  1.337
 54B  CBK  FBM  single    1.338  0.020  1.338
 54B  CBK  FBN  single    1.334  0.020  1.334
 54B  CBK  CBJ  single    1.489  0.020  1.489
 54B  CBJ  NBO  aromatic  1.355  0.020  1.355
 54B  CBJ  CBI  aromatic  1.358  0.020  1.358
 54B  NBO  CBH  aromatic  1.296  0.020  1.296
 54B  CBI  SBP  aromatic  1.702  0.020  1.702
 54B  SBP  CBH  aromatic  1.732  0.020  1.732
 54B  CBH  CBF  single    1.467  0.020  1.467
 54B  CBF  CBE  aromatic  1.382  0.020  1.382
 54B  CBF  CAU  aromatic  1.404  0.020  1.404
 54B  CBE  CAX  aromatic  1.400  0.020  1.400
 54B  CAX  NAY  single    1.379  0.020  1.379
 54B  CAX  NAW  aromatic  1.322  0.020  1.322
 54B  NAY  CAZ  single    1.388  0.020  1.388
 54B  CAZ  OBA  double    1.217  0.020  1.217
 54B  CAZ  NBB  single    1.352  0.020  1.352
 54B  NBB  CBC  single    1.449  0.020  1.449
 54B  CBC  CBD  single    1.517  0.020  1.517
 54B  NAW  CAV  aromatic  1.325  0.020  1.325
 54B  CAV  CAU  aromatic  1.387  0.020  1.387
 54B  CAU  CAT  single    1.476  0.020  1.476
 54B  CAT  CAS  aromatic  1.377  0.020  1.377
 54B  CAT  CAI  aromatic  1.424  0.020  1.424
 54B  CAS  CAL  aromatic  1.397  0.020  1.397
 54B  CAL  CAM  single    1.445  0.020  1.445
 54B  CAL  CAK  aromatic  1.388  0.020  1.388
 54B  CAM  OAN  single    1.351  0.020  1.351
 54B  CAM  NAR  double    1.280  0.020  1.280
 54B  OAN  CAO  single    1.370  0.020  1.370
 54B  CAO  OAP  double    1.202  0.020  1.202
 54B  CAO  NAQ  single    1.346  0.020  1.346
 54B  NAQ  NAR  single    1.358  0.020  1.358
 54B  CAK  NAJ  aromatic  1.321  0.020  1.321
 54B  NAJ  CAI  aromatic  1.330  0.020  1.330
 54B  CAI  NAH  single    1.364  0.020  1.364
 54B  NAH  CAC  single    1.463  0.020  1.463
 54B  NAH  CAG  single    1.469  0.020  1.469
 54B  CAC  CAB  single    1.537  0.020  1.537
 54B  CAC  CAD  single    1.524  0.020  1.524
 54B  CAB  CAA  single    1.541  0.020  1.541
 54B  CAA  CAG  single    1.541  0.020  1.541
 54B  CAG  CAF  single    1.522  0.020  1.522
 54B  CAF  NAE  single    1.448  0.020  1.448
 54B  NAE  CBG  single    1.442  0.020  1.442
 54B  NAE  CAD  single    1.448  0.020  1.448
 54B  CBI  H1   single    0.930  0.020  1.080
 54B  CBE  H4   single    0.930  0.020  1.080
 54B  NAY  H5   single    0.860  0.020  1.020
 54B  NBB  H6   single    0.860  0.020  1.020
 54B  CBC  H7   single    0.970  0.020  1.090
 54B  CBC  H8   single    0.970  0.020  1.090
 54B  CBD  H9   single    0.970  0.020  1.090
 54B  CBD  H10  single    0.970  0.020  1.090
 54B  CBD  H11  single    0.970  0.020  1.090
 54B  CAV  H12  single    0.930  0.020  1.080
 54B  CAS  H13  single    0.930  0.020  1.080
 54B  NAQ  H14  single    0.860  0.020  1.020
 54B  CAK  H15  single    0.930  0.020  1.080
 54B  CAC  H16  single    0.970  0.020  1.090
 54B  CAB  H17  single    0.970  0.020  1.090
 54B  CAB  H18  single    0.970  0.020  1.090
 54B  CAA  H19  single    0.970  0.020  1.090
 54B  CAA  H20  single    0.970  0.020  1.090
 54B  CAG  H21  single    0.970  0.020  1.090
 54B  CAF  H22  single    0.970  0.020  1.090
 54B  CAF  H23  single    0.970  0.020  1.090
 54B  CBG  H25  single    0.970  0.020  1.090
 54B  CBG  H26  single    0.970  0.020  1.090
 54B  CBG  H27  single    0.970  0.020  1.090
 54B  CAD  H28  single    0.970  0.020  1.090
 54B  CAD  H29  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
 54B  CBJ  CBK  FBN  111.47  3.000
 54B  CBJ  CBK  FBM  111.69  3.000
 54B  FBN  CBK  FBM  107.49  3.000
 54B  CBJ  CBK  FBL  111.49  3.000
 54B  FBN  CBK  FBL  107.73  3.000
 54B  FBM  CBK  FBL  106.72  3.000
 54B  CBI  CBJ  NBO  116.17  3.000
 54B  CBI  CBJ  CBK  125.58  3.000
 54B  NBO  CBJ  CBK  118.24  3.000
 54B  CBH  NBO  CBJ  111.15  3.000
 54B  H1   CBI  SBP  121.41  3.000
 54B  H1   CBI  CBJ  129.37  3.000
 54B  SBP  CBI  CBJ  109.21  3.000
 54B  CBH  SBP  CBI   89.71  3.000
 54B  CBF  CBH  SBP  123.56  3.000
 54B  CBF  CBH  NBO  122.60  3.000
 54B  SBP  CBH  NBO  113.75  3.000
 54B  CAU  CBF  CBE  118.77  3.000
 54B  CAU  CBF  CBH  123.50  3.000
 54B  CBE  CBF  CBH  117.72  3.000
 54B  H4   CBE  CAX  120.47  3.000
 54B  H4   CBE  CBF  120.11  3.000
 54B  CAX  CBE  CBF  119.40  3.000
 54B  NAW  CAX  NAY  120.31  3.000
 54B  NAW  CAX  CBE  122.12  3.000
 54B  NAY  CAX  CBE  117.56  3.000
 54B  H5   NAY  CAZ  116.71  3.000
 54B  H5   NAY  CAX  114.82  3.000
 54B  CAZ  NAY  CAX  128.35  3.000
 54B  NBB  CAZ  OBA  123.60  3.000
 54B  NBB  CAZ  NAY  112.38  3.000
 54B  OBA  CAZ  NAY  124.00  3.000
 54B  H6   NBB  CBC  116.77  3.000
 54B  H6   NBB  CAZ  119.08  3.000
 54B  CBC  NBB  CAZ  122.00  3.000
 54B  H8   CBC  H7   106.88  3.000
 54B  H8   CBC  CBD  109.90  3.000
 54B  H7   CBC  CBD  109.92  3.000
 54B  H8   CBC  NBB  108.87  3.000
 54B  H7   CBC  NBB  110.86  3.000
 54B  CBD  CBC  NBB  110.34  3.000
 54B  H11  CBD  H10  108.21  3.000
 54B  H11  CBD  H9   107.59  3.000
 54B  H10  CBD  H9   108.16  3.000
 54B  H11  CBD  CBC  111.47  3.000
 54B  H10  CBD  CBC  111.25  3.000
 54B  H9   CBD  CBC  110.02  3.000
 54B  CAV  NAW  CAX  118.00  3.000
 54B  H12  CAV  CAU  119.00  3.000
 54B  H12  CAV  NAW  115.80  3.000
 54B  CAU  CAV  NAW  125.18  3.000
 54B  CAT  CAU  CAV  120.09  3.000
 54B  CAT  CAU  CBF  123.40  3.000
 54B  CAV  CAU  CBF  116.50  3.000
 54B  CAI  CAT  CAS  117.79  3.000
 54B  CAI  CAT  CAU  122.88  3.000
 54B  CAS  CAT  CAU  119.26  3.000
 54B  H13  CAS  CAL  120.16  3.000
 54B  H13  CAS  CAT  119.20  3.000
 54B  CAL  CAS  CAT  120.55  3.000
 54B  CAK  CAL  CAM  122.30  3.000
 54B  CAK  CAL  CAS  117.00  3.000
 54B  CAM  CAL  CAS  120.68  3.000
 54B  NAR  CAM  OAN  112.82  3.000
 54B  NAR  CAM  CAL  127.40  3.000
 54B  OAN  CAM  CAL  119.78  3.000
 54B  CAO  OAN  CAM  106.87  3.000
 54B  NAQ  CAO  OAP  132.27  3.000
 54B  NAQ  CAO  OAN  103.67  3.000
 54B  OAP  CAO  OAN  124.07  3.000
 54B  H14  NAQ  NAR  120.87  3.000
 54B  H14  NAQ  CAO  126.53  3.000
 54B  NAR  NAQ  CAO  112.58  3.000
 54B  NAQ  NAR  CAM  104.07  3.000
 54B  H15  CAK  NAJ  115.74  3.000
 54B  H15  CAK  CAL  120.97  3.000
 54B  NAJ  CAK  CAL  123.28  3.000
 54B  CAI  NAJ  CAK  120.24  3.000
 54B  NAH  CAI  NAJ  117.86  3.000
 54B  NAH  CAI  CAT  121.06  3.000
 54B  NAJ  CAI  CAT  120.90  3.000
 54B  CAG  NAH  CAC  102.23  3.000
 54B  CAG  NAH  CAI  122.88  3.000
 54B  CAC  NAH  CAI  120.70  3.000
 54B  H16  CAC  CAD  109.72  3.000
 54B  H16  CAC  CAB  113.50  3.000
 54B  CAD  CAC  CAB  111.82  3.000
 54B  H16  CAC  NAH  111.15  3.000
 54B  CAD  CAC  NAH  106.60  3.000
 54B  CAB  CAC  NAH  103.72  3.000
 54B  H18  CAB  H17  107.72  3.000
 54B  H18  CAB  CAA  111.23  3.000
 54B  H17  CAB  CAA  112.61  3.000
 54B  H18  CAB  CAC  110.05  3.000
 54B  H17  CAB  CAC  111.57  3.000
 54B  CAA  CAB  CAC  103.67  3.000
 54B  H20  CAA  H19  107.52  3.000
 54B  H20  CAA  CAG  109.82  3.000
 54B  H19  CAA  CAG  111.29  3.000
 54B  H20  CAA  CAB  111.26  3.000
 54B  H19  CAA  CAB  112.76  3.000
 54B  CAG  CAA  CAB  104.20  3.000
 54B  H21  CAG  CAF  109.85  3.000
 54B  H21  CAG  CAA  112.45  3.000
 54B  CAF  CAG  CAA  111.63  3.000
 54B  H21  CAG  NAH  112.03  3.000
 54B  CAF  CAG  NAH  107.74  3.000
 54B  CAA  CAG  NAH  102.89  3.000
 54B  H23  CAF  H22  107.09  3.000
 54B  H23  CAF  NAE  112.38  3.000
 54B  H22  CAF  NAE  108.80  3.000
 54B  H23  CAF  CAG  109.08  3.000
 54B  H22  CAF  CAG  109.25  3.000
 54B  NAE  CAF  CAG  110.15  3.000
 54B  CAD  NAE  CBG  112.54  3.000
 54B  CAD  NAE  CAF  112.20  3.000
 54B  CBG  NAE  CAF  112.34  3.000
 54B  H27  CBG  H26  107.72  3.000
 54B  H27  CBG  H25  107.75  3.000
 54B  H26  CBG  H25  107.75  3.000
 54B  H27  CBG  NAE  110.06  3.000
 54B  H26  CBG  NAE  110.03  3.000
 54B  H25  CBG  NAE  113.35  3.000
 54B  H29  CAD  H28  107.04  3.000
 54B  H29  CAD  NAE  108.66  3.000
 54B  H28  CAD  NAE  112.68  3.000
 54B  H29  CAD  CAC  109.27  3.000
 54B  H28  CAD  CAC  108.53  3.000
 54B  NAE  CAD  CAC  110.56  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
 54B  CONST_01  SBP  CBH  NBO  CBJ     0.00   0.0  0
 54B  CONST_02  CBF  CBH  NBO  CBJ   180.00   0.0  0
 54B  CONST_03  CBH  SBP  CBI  CBJ     0.00   0.0  0
 54B  CONST_04  SBP  CBI  CBJ  NBO     0.00   0.0  0
 54B  CONST_05  CBI  SBP  CBH  NBO     0.00   0.0  0
 54B  CONST_08  CBH  NBO  CBJ  CBI     0.00   0.0  0
 54B  CONST_09  CBF  CBH  SBP  CBI   180.00   0.0  0
 54B  CONST_12  CAX  CBE  CBF  CBH   180.00   0.0  0
 54B  CONST_13  CAV  CAU  CBF  CBH   180.00   0.0  0
 54B  CONST_14  CAT  CAU  CBF  CBH     0.00   0.0  0
 54B  CONST_15  NAW  CAX  CBE  CBF     0.00   0.0  0
 54B  CONST_16  NAW  CAV  CAU  CBF     0.00   0.0  0
 54B  CONST_19  CAV  CAU  CBF  CBE     0.00   0.0  0
 54B  CONST_20  CAT  CAU  CBF  CBE   180.00   0.0  0
 54B  CONST_21  CAV  NAW  CAX  CBE     0.00   0.0  0
 54B  CONST_22  CAU  CBF  CBE  CAX     0.00   0.0  0
 54B  CONST_23  CAU  CAV  NAW  CAX     0.00   0.0  0
 54B  CONST_24  CAT  CAU  CAV  NAW   180.00   0.0  0
 54B  CONST_27  CAL  CAS  CAT  CAU   180.00   0.0  0
 54B  CONST_28  NAJ  CAI  CAT  CAU   180.00   0.0  0
 54B  CONST_29  CAK  CAL  CAS  CAT     0.00   0.0  0
 54B  CONST_30  CAK  NAJ  CAI  CAT     0.00   0.0  0
 54B  CONST_31  NAJ  CAI  CAT  CAS     0.00   0.0  0
 54B  CONST_32  NAJ  CAK  CAL  CAS     0.00   0.0  0
 54B  CONST_33  CAI  CAT  CAS  CAL     0.00   0.0  0
 54B  CONST_34  CAI  NAJ  CAK  CAL     0.00   0.0  0
 54B  CONST_35  NAH  CAI  CAT  CAU     0.00   0.0  0
 54B  CONST_36  CAM  CAL  CAS  CAT   180.00   0.0  0
 54B  CONST_37  NAH  CAI  CAT  CAS   180.00   0.0  0
 54B  CONST_38  NAJ  CAK  CAL  CAM   180.00   0.0  0
 54B  CONST_39  NAH  CAI  NAJ  CAK   180.00   0.0  0
 54B  CONST_40  CBH  NBO  CBJ  CBK   180.00   0.0  0
 54B  CONST_41  SBP  CBI  CBJ  CBK   180.00   0.0  0
 54B  CONST_42  NAY  CAX  CBE  CBF   180.00   0.0  0
 54B  CONST_43  CAV  NAW  CAX  NAY   180.00   0.0  0
 54B  CONST_44  H1   CBI  CBJ  NBO   180.00   0.0  0
 54B  CONST_45  H4   CBE  CBF  CBH     0.00   0.0  0
 54B  CONST_46  H12  CAV  CAU  CBF   180.00   0.0  0
 54B  CONST_47  H13  CAS  CAT  CAU     0.00   0.0  0
 54B  CONST_48  H15  CAK  CAL  CAS   180.00   0.0  0
 54B  CONST_49  CAZ  NAY  CAX  CBE   180.00   0.0  0
 54B  CONST_50  NAW  CAX  NAY  CAZ     0.00   0.0  0
 54B  CONST_51  H5   NAY  CAX  CBE     0.00   0.0  0
 54B  CONST_52  OBA  CAZ  NAY  CAX     0.00   0.0  0
 54B  CONST_53  NBB  CAZ  NAY  CAX   180.00   0.0  0
 54B  CONST_54  CBC  NBB  CAZ  OBA     0.00   0.0  0
 54B  CONST_55  CBC  NBB  CAZ  NAY   180.00   0.0  0
 54B  CONST_56  H6   NBB  CAZ  OBA   180.00   0.0  0
 54B  Var_01    CAC  NAH  CAI  CAT   172.19  30.0  2
 54B  Var_02    OAN  CAM  CAL  CAS  -174.33  30.0  2
 54B  Var_03    CAG  CAA  CAB  CAC     0.55  30.0  3
 54B  Var_04    CAF  NAE  CAD  CAC    51.60  30.0  1
 54B  Var_05    CAD  NAE  CAF  CAG   -50.53  30.0  1
 54B  Var_06    NBO  CBJ  CBK  FBL    57.12  30.0  2
 54B  Var_07    H25  CBG  NAE  CAF    63.86  30.0  3
 54B  Var_08    CBD  CBC  NBB  CAZ   163.95  30.0  3
 54B  Var_09    H9   CBD  CBC  NBB   178.95  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
 54B  chir_01  CAC  NAH  CAB  CAD  negativ
 54B  chir_02  CAG  NAH  CAF  CAA  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
 54B  plan-1  CBK  0.020
 54B  plan-1  CBJ  0.020
 54B  plan-1  NBO  0.020
 54B  plan-1  CBI  0.020
 54B  plan-1  SBP  0.020
 54B  plan-1  CBH  0.020
 54B  plan-1  CBF  0.020
 54B  plan-1  H1   0.020
 54B  plan-2  CAL  0.020
 54B  plan-2  CAM  0.020
 54B  plan-2  OAN  0.020
 54B  plan-2  CAO  0.020
 54B  plan-2  OAP  0.020
 54B  plan-2  NAQ  0.020
 54B  plan-2  NAR  0.020
 54B  plan-2  H14  0.020
 54B  plan-3  CBH  0.020
 54B  plan-3  CBF  0.020
 54B  plan-3  CBE  0.020
 54B  plan-3  CAX  0.020
 54B  plan-3  NAY  0.020
 54B  plan-3  NAW  0.020
 54B  plan-3  CAV  0.020
 54B  plan-3  CAU  0.020
 54B  plan-3  CAT  0.020
 54B  plan-3  H4   0.020
 54B  plan-3  H12  0.020
 54B  plan-4  CAU  0.020
 54B  plan-4  CAT  0.020
 54B  plan-4  CAS  0.020
 54B  plan-4  CAL  0.020
 54B  plan-4  CAM  0.020
 54B  plan-4  CAK  0.020
 54B  plan-4  NAJ  0.020
 54B  plan-4  CAI  0.020
 54B  plan-4  NAH  0.020
 54B  plan-4  H13  0.020
 54B  plan-4  H15  0.020
 54B  plan-5  CAX  0.020
 54B  plan-5  NAY  0.020
 54B  plan-5  CAZ  0.020
 54B  plan-5  OBA  0.020
 54B  plan-5  NBB  0.020
 54B  plan-5  CBC  0.020
 54B  plan-5  H5   0.020
 54B  plan-5  H6   0.020

