# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr  6 22:00:24 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: [(Z)-[(3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-ylidene]amino] N-phenylcarbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O\C1=N/OC(=O)Nc2ccccc2
#
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
 5G0  5G0  '[(Z)-[(3R,4R,5R,6R)-3-acetamido-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-ylidene]amino] N-phenylcarbamate'  ligand  44  25  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5G0
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
 5G0  OAR   O  O     0  -0.464   2.2480  -1.4456   0.1323
 5G0  CAP   C  C     0   0.745   2.0115  -0.2682   0.0723
 5G0  NAO   N  NH1   0  -0.775   2.9073   0.7491   0.0469
 5G0  CAS   C  CR6   0   0.369   4.3024   0.6581   0.0640
 5G0  CAT   C  CR16  0  -0.339   5.0104   1.8038  -0.3064
 5G0  CAU   C  CR16  0  -0.245   6.3947   1.8118  -0.2961
 5G0  CAV   C  CR16  0  -0.272   7.1015   0.6770   0.0800
 5G0  CAW   C  CR16  0  -0.246   6.3976  -0.4586   0.4517
 5G0  CAX   C  CR16  0  -0.312   5.0088  -0.4804   0.4520
 5G0  OAQ   O  O2    0  -0.407   0.7745   0.2744   0.0225
 5G0  NAY   N  N     0  -0.178  -0.2277  -0.6765  -0.0199
 5G0  CAA   C  C     0   0.502  -1.3740  -0.1277  -0.0299
 5G0  OAL   O  O2    0  -0.453  -1.5361   1.1842   0.0620
 5G0  CAE   C  CH1   0  -0.009  -2.6960   1.8053  -0.5145
 5G0  CAF   C  CH2   0  -0.166  -2.7448   3.2237   0.0010
 5G0  OAM   O  OH1   0  -0.665  -1.6202   3.9180  -0.4756
 5G0  CAD   C  CH1   0  -0.061  -3.9589   1.0127  -0.2105
 5G0  OAK   O  OH1   0  -0.666  -4.2326   0.9347   1.1638
 5G0  CAC   C  CH1   0   0.055  -3.7640  -0.4032  -0.7457
 5G0  CAB   C  CH1   0  -0.190  -2.5800  -1.0496  -0.0282
 5G0  NAI   N  NH1   0  -0.622  -2.2666  -2.3329  -0.5782
 5G0  CAG   C  C     0   0.528  -2.0326  -3.4285   0.1720
 5G0  OAN   O  O     0  -0.496  -2.1489  -3.4404   1.3880
 5G0  CAH   C  CH3   0  -0.784  -1.5979  -4.6446  -0.6039
 5G0  OAJ   O  OH1   0  -0.657  -4.8729  -1.2262  -0.5383
 5G0  HAO   H  HNH1  0   0.418   2.5320   1.6773  -0.0853
 5G0  HAT   H  HCR6  0   0.271   4.4710   2.6936  -0.6092
 5G0  HAX   H  HCR6  0   0.276   4.4963  -1.3774   0.7592
 5G0  HAU   H  HCR6  0   0.260   6.9200   2.7115  -0.5893
 5G0  HAV   H  HCR6  0   0.255   8.1832   0.6798   0.0849
 5G0  HAW   H  HCR6  0   0.259   6.9309  -1.3501   0.7558
 5G0  HAB   H  HCH1  0   0.309  -2.8608  -1.1970   1.0190
 5G0  HAE   H  HCH1  0   0.258  -2.5649   1.8317  -1.6033
 5G0  HAF1  H  HCH2  0   0.214  -3.6825   3.6684  -0.3582
 5G0  HAF2  H  HCH2  0   0.211  -2.7868   3.2192   1.0972
 5G0  HAD   H  HCH1  0   0.265  -4.7815   1.4857  -0.7644
 5G0  HAM   H  HOH1  0   0.460  -1.6472   4.8101  -0.1185
 5G0  HAK   H  HOH1  0   0.465  -4.7010   1.7264   1.4432
 5G0  HAC   H  HCH1  0   0.239  -3.5258  -0.3141  -1.8165
 5G0  HAJ   H  HOH1  0   0.459  -5.5767  -0.9510  -1.1343
 5G0  HAI   H  HNH1  0   0.403  -2.0870  -2.3831  -1.5688
 5G0  HAH1  H  HCH3  0   0.252  -1.8023  -4.5721  -1.6704
 5G0  HAH2  H  HCH3  0   0.271  -0.5230  -4.7812  -0.4751
 5G0  HAH3  H  HCH3  0   0.265  -2.0910  -5.5311  -0.2100

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
 5G0  OAR  CAP   double    1.202  0.020  1.202
 5G0  CAP  NAO   single    1.356  0.020  1.356
 5G0  CAP  OAQ   single    1.352  0.020  1.352
 5G0  NAO  CAS   single    1.398  0.020  1.398
 5G0  CAS  CAT   aromatic  1.397  0.020  1.397
 5G0  CAS  CAX   aromatic  1.395  0.020  1.395
 5G0  CAT  CAU   aromatic  1.384  0.020  1.384
 5G0  CAU  CAV   aromatic  1.389  0.020  1.389
 5G0  CAV  CAW   aromatic  1.387  0.020  1.387
 5G0  CAW  CAX   aromatic  1.389  0.020  1.389
 5G0  OAQ  NAY   single    1.382  0.020  1.382
 5G0  NAY  CAA   double    1.271  0.020  1.271
 5G0  CAA  OAL   single    1.325  0.020  1.325
 5G0  CAA  CAB   single    1.518  0.020  1.518
 5G0  OAL  CAE   single    1.436  0.020  1.436
 5G0  CAE  CAF   single    1.510  0.020  1.510
 5G0  CAE  CAD   single    1.522  0.020  1.522
 5G0  CAF  OAM   single    1.405  0.020  1.405
 5G0  CAD  OAK   single    1.403  0.020  1.403
 5G0  CAD  CAC   single    1.526  0.020  1.526
 5G0  CAC  CAB   single    1.528  0.020  1.528
 5G0  CAC  OAJ   single    1.396  0.020  1.396
 5G0  CAB  NAI   single    1.431  0.020  1.431
 5G0  NAI  CAG   single    1.348  0.020  1.348
 5G0  CAG  OAN   double    1.222  0.020  1.222
 5G0  CAG  CAH   single    1.507  0.020  1.507
 5G0  NAO  HAO   single    0.860  0.020  1.020
 5G0  CAT  HAT   single    0.930  0.020  1.080
 5G0  CAX  HAX   single    0.930  0.020  1.080
 5G0  CAU  HAU   single    0.930  0.020  1.080
 5G0  CAV  HAV   single    0.930  0.020  1.080
 5G0  CAW  HAW   single    0.930  0.020  1.080
 5G0  CAB  HAB   single    0.970  0.020  1.090
 5G0  CAE  HAE   single    0.970  0.020  1.090
 5G0  CAF  HAF1  single    0.970  0.020  1.090
 5G0  CAF  HAF2  single    0.970  0.020  1.090
 5G0  CAD  HAD   single    0.970  0.020  1.090
 5G0  OAM  HAM   single    0.850  0.020  0.980
 5G0  OAK  HAK   single    0.850  0.020  0.980
 5G0  CAC  HAC   single    0.970  0.020  1.090
 5G0  OAJ  HAJ   single    0.850  0.020  0.980
 5G0  NAI  HAI   single    0.860  0.020  1.020
 5G0  CAH  HAH1  single    0.970  0.020  1.090
 5G0  CAH  HAH2  single    0.970  0.020  1.090
 5G0  CAH  HAH3  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
 5G0  OAQ   CAP  NAO   107.63  3.000
 5G0  OAQ   CAP  OAR   125.09  3.000
 5G0  NAO   CAP  OAR   127.28  3.000
 5G0  HAO   NAO  CAS   115.61  3.000
 5G0  HAO   NAO  CAP   116.52  3.000
 5G0  CAS   NAO  CAP   127.61  3.000
 5G0  CAX   CAS  CAT   119.11  3.000
 5G0  CAX   CAS  NAO   124.18  3.000
 5G0  CAT   CAS  NAO   116.69  3.000
 5G0  HAT   CAT  CAU   119.67  3.000
 5G0  HAT   CAT  CAS   119.69  3.000
 5G0  CAU   CAT  CAS   120.64  3.000
 5G0  HAU   CAU  CAV   120.37  3.000
 5G0  HAU   CAU  CAT   119.22  3.000
 5G0  CAV   CAU  CAT   120.41  3.000
 5G0  HAV   CAV  CAW   120.56  3.000
 5G0  HAV   CAV  CAU   120.53  3.000
 5G0  CAW   CAV  CAU   118.91  3.000
 5G0  HAW   CAW  CAX   118.66  3.000
 5G0  HAW   CAW  CAV   119.98  3.000
 5G0  CAX   CAW  CAV   121.36  3.000
 5G0  HAX   CAX  CAW   119.25  3.000
 5G0  HAX   CAX  CAS   121.18  3.000
 5G0  CAW   CAX  CAS   119.57  3.000
 5G0  NAY   OAQ  CAP   112.87  3.000
 5G0  CAA   NAY  OAQ   110.93  3.000
 5G0  CAB   CAA  OAL   120.27  3.000
 5G0  CAB   CAA  NAY   117.02  3.000
 5G0  OAL   CAA  NAY   122.50  3.000
 5G0  CAE   OAL  CAA   119.93  3.000
 5G0  HAE   CAE  CAD   108.06  3.000
 5G0  HAE   CAE  CAF   108.67  3.000
 5G0  CAD   CAE  CAF   113.22  3.000
 5G0  HAE   CAE  OAL   108.19  3.000
 5G0  CAD   CAE  OAL   111.40  3.000
 5G0  CAF   CAE  OAL   107.17  3.000
 5G0  HAF2  CAF  HAF1  107.21  3.000
 5G0  HAF2  CAF  OAM   111.82  3.000
 5G0  HAF1  CAF  OAM   111.87  3.000
 5G0  HAF2  CAF  CAE   109.79  3.000
 5G0  HAF1  CAF  CAE   107.23  3.000
 5G0  OAM   CAF  CAE   108.81  3.000
 5G0  HAM   OAM  CAF   108.06  3.000
 5G0  HAD   CAD  CAC   108.55  3.000
 5G0  HAD   CAD  OAK   111.81  3.000
 5G0  CAC   CAD  OAK   108.47  3.000
 5G0  HAD   CAD  CAE   107.24  3.000
 5G0  CAC   CAD  CAE   107.89  3.000
 5G0  OAK   CAD  CAE   112.73  3.000
 5G0  HAK   OAK  CAD   109.50  3.000
 5G0  HAC   CAC  OAJ   111.36  3.000
 5G0  HAC   CAC  CAB   108.87  3.000
 5G0  OAJ   CAC  CAB   107.23  3.000
 5G0  HAC   CAC  CAD   107.08  3.000
 5G0  OAJ   CAC  CAD   113.16  3.000
 5G0  CAB   CAC  CAD   109.07  3.000
 5G0  HAB   CAB  NAI   107.65  3.000
 5G0  HAB   CAB  CAC   107.92  3.000
 5G0  NAI   CAB  CAC   111.64  3.000
 5G0  HAB   CAB  CAA   106.66  3.000
 5G0  NAI   CAB  CAA   111.73  3.000
 5G0  CAC   CAB  CAA   110.99  3.000
 5G0  HAI   NAI  CAG   118.39  3.000
 5G0  HAI   NAI  CAB   117.48  3.000
 5G0  CAG   NAI  CAB   123.57  3.000
 5G0  CAH   CAG  OAN   122.16  3.000
 5G0  CAH   CAG  NAI   114.80  3.000
 5G0  OAN   CAG  NAI   123.04  3.000
 5G0  HAH3  CAH  HAH2  107.56  3.000
 5G0  HAH3  CAH  HAH1  108.90  3.000
 5G0  HAH2  CAH  HAH1  108.00  3.000
 5G0  HAH3  CAH  CAG   109.90  3.000
 5G0  HAH2  CAH  CAG   108.93  3.000
 5G0  HAH1  CAH  CAG   113.38  3.000
 5G0  HAJ   OAJ  CAC   108.67  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
 5G0  CONST_01  CAV   CAU  CAT  CAS    0.00   0.0  0
 5G0  CONST_02  CAV   CAW  CAX  CAS    0.00   0.0  0
 5G0  CONST_03  CAW   CAX  CAS  CAT    0.00   0.0  0
 5G0  CONST_04  CAW   CAV  CAU  CAT    0.00   0.0  0
 5G0  CONST_05  CAX   CAS  CAT  CAU    0.00   0.0  0
 5G0  CONST_06  CAX   CAW  CAV  CAU    0.00   0.0  0
 5G0  CONST_07  CAU   CAT  CAS  NAO  180.00   0.0  0
 5G0  CONST_08  CAW   CAX  CAS  NAO  180.00   0.0  0
 5G0  CONST_09  HAU   CAU  CAT  CAS  180.00   0.0  0
 5G0  CONST_10  HAW   CAW  CAX  CAS  180.00   0.0  0
 5G0  CONST_11  HAX   CAX  CAS  CAT  180.00   0.0  0
 5G0  CONST_12  HAV   CAV  CAU  CAT  180.00   0.0  0
 5G0  CONST_13  HAT   CAT  CAU  CAV  180.00   0.0  0
 5G0  CONST_16  HAO   NAO  CAS  CAT    0.00   0.0  0
 5G0  CONST_17  OAN   CAG  NAI  CAB    0.00   0.0  0
 5G0  CONST_18  CAH   CAG  NAI  CAB  180.00   0.0  0
 5G0  CONST_19  CAS   NAO  CAP  OAR    0.00   0.0  0
 5G0  CONST_20  OAQ   CAP  NAO  CAS  180.00   0.0  0
 5G0  CONST_21  HAI   NAI  CAG  OAN  180.00   0.0  0
 5G0  Var_01    CAB   CAA  OAL  CAE  -32.68  30.0  1
 5G0  Var_02    OAL   CAA  NAY  OAQ   -3.30  30.0  2
 5G0  Var_03    HAH1  CAH  CAG  NAI  -16.65  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
 5G0  chir_01  CAE  OAL  CAF  CAD  positiv
 5G0  chir_02  CAD  OAK  CAE  CAC  negativ
 5G0  chir_03  CAC  OAJ  CAD  CAB  negativ
 5G0  chir_04  CAB  NAI  CAC  CAA  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
 5G0  plan-1  NAO  0.020
 5G0  plan-1  CAS  0.020
 5G0  plan-1  CAT  0.020
 5G0  plan-1  CAU  0.020
 5G0  plan-1  CAV  0.020
 5G0  plan-1  CAW  0.020
 5G0  plan-1  CAX  0.020
 5G0  plan-1  HAT  0.020
 5G0  plan-1  HAX  0.020
 5G0  plan-1  HAU  0.020
 5G0  plan-1  HAV  0.020
 5G0  plan-1  HAW  0.020
 5G0  plan-2  CAB  0.020
 5G0  plan-2  NAI  0.020
 5G0  plan-2  CAG  0.020
 5G0  plan-2  OAN  0.020
 5G0  plan-2  CAH  0.020
 5G0  plan-2  HAI  0.020
 5G0  plan-3  CAP  0.020
 5G0  plan-3  NAO  0.020
 5G0  plan-3  CAS  0.020
 5G0  plan-3  HAO  0.020
 5G0  plan-4  OAR  0.020
 5G0  plan-4  CAP  0.020
 5G0  plan-4  NAO  0.020
 5G0  plan-4  OAQ  0.020

