# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Mar 19 07:15:10 2022
#   Inital geometry file: a 107 line input string
#   Ligand name: N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-N~2~-(pyridin-4-ylmethyl)glycinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)N(CC(=O)NO)Cc2ccncc2
#
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
 OHL  OHL  N-hydroxy-N~2~-[(4-methoxyphenyl)sulfonyl]-N~2~-(pyridin-4-ylmethyl)glycinamide  ligand  41  24  .  2022-09-15  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_OHL
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
 OHL  C     C  C     0   0.535   0.1961  -1.8913   0.2412
 OHL  N     N  N     0  -0.571  -1.1586   0.0846  -0.3674
 OHL  O     O  O     0  -0.453   0.5052  -1.5533   1.3679
 OHL  CA    C  CH2   0  -0.460  -1.0451  -1.3579  -0.4675
 OHL  CAA   C  CH3   0  -0.443   5.6944   0.5873   1.9168
 OHL  OAC   O  OS    0  -0.648  -0.2513   0.4381  -2.6680
 OHL  OAD   O  OS    0  -0.646  -0.5741   2.3876  -1.1120
 OHL  OAE   O  OH1   0  -0.536   2.0221  -3.3363  -0.0045
 OHL  CAF   C  CR16  0  -0.059  -5.3459   0.8642  -0.3572
 OHL  CAG   C  CR16  0  -0.057  -5.3896   0.1101   1.7819
 OHL  CAH   C  CR16  0  -0.348  -3.9623   0.9242  -0.3679
 OHL  CAI   C  CR16  0  -0.378  -4.0047   0.1336   1.8725
 OHL  CAJ   C  CR16  0  -0.365   3.5946  -0.3058  -0.9107
 OHL  CAK   C  CR16  0  -0.370   3.1141   1.1485   0.9592
 OHL  CAL   C  CR16  0  -0.235   2.3375  -0.0645  -1.4270
 OHL  CAM   C  CR16  0  -0.200   1.8532   1.3810   0.4404
 OHL  CAO   C  CH2   0  -0.381  -1.7626   0.6304   0.8393
 OHL  NAP   N  N     0  -0.409  -6.0581   0.4660   0.6928
 OHL  NAQ   N  NH1   0  -0.366   0.9080  -2.7453  -0.5072
 OHL  CAT   C  CR6   0   0.211  -3.2651   0.5531   0.7761
 OHL  CAU   C  CR6   0   0.409   3.9948   0.2973   0.2877
 OHL  CAV   C  CR6   0  -0.222   1.4628   0.7760  -0.7456
 OHL  SAX   S  S     0   1.392  -0.1824   1.0049  -1.3312
 OHL  HA    H  HCH2  0   0.299  -1.0938  -1.6674  -1.5112
 OHL  HAA   H  HCH2  0   0.315  -1.9242  -1.7926   0.0128
 OHL  HAAA  H  HCH3  0   0.237   5.0870   0.2784   2.7705
 OHL  HAAB  H  HCH3  0   0.267   6.7094   0.2258   2.0565
 OHL  HAAC  H  HCH3  0   0.237   5.7109   1.6781   1.8651
 OHL  HAF   H  HCR6  0   0.265  -5.9053   1.1531  -1.2402
 OHL  HAG   H  HCR6  0   0.266  -5.9806  -0.2184   2.6299
 OHL  HAH   H  HCR6  0   0.261  -3.4438   1.2548  -1.2581
 OHL  HAI   H  HCR6  0   0.271  -3.5177  -0.1793   2.7873
 OHL  HAJ   H  HCR6  0   0.291   4.2879  -0.9438  -1.4447
 OHL  HAK   H  HCR6  0   0.296   3.3921   1.6365   1.8826
 OHL  HAL   H  HCR6  0   0.292   2.0510  -0.5276  -2.3608
 OHL  HAM   H  HCR6  0   0.284   1.1838   2.0410   0.9766
 OHL  HAO   H  HCH2  0   0.284  -1.3884   0.1053   1.7180
 OHL  HAOA  H  HCH2  0   0.299  -1.4741   1.6743   0.9586
 OHL  H16   H  HOH1  0   0.473   2.7497  -2.7151  -0.1603
 OHL  H17   H  HNH1  0   0.423   0.6552  -3.0170  -1.4463
 OHL  OAR   O  O2    0  -0.457   5.2289   0.0113   0.7075

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
 OHL  C    CA    single    1.526  0.020  1.526
 OHL  N    SAX   single    1.652  0.020  1.652
 OHL  N    CAO   single    1.456  0.020  1.456
 OHL  O    C     double    1.216  0.020  1.216
 OHL  CA   N     single    1.450  0.020  1.450
 OHL  CA   HA    single    0.970  0.020  1.090
 OHL  CA   HAA   single    0.970  0.020  1.090
 OHL  CAA  HAAA  single    0.970  0.020  1.090
 OHL  CAA  HAAB  single    0.970  0.020  1.090
 OHL  CAA  HAAC  single    0.970  0.020  1.090
 OHL  OAE  NAQ   single    1.358  0.020  1.358
 OHL  CAF  CAH   aromatic  1.385  0.020  1.385
 OHL  CAF  HAF   single    0.930  0.020  1.080
 OHL  CAG  CAI   aromatic  1.388  0.020  1.388
 OHL  CAG  NAP   aromatic  1.327  0.020  1.327
 OHL  CAG  HAG   single    0.930  0.020  1.080
 OHL  CAH  HAH   single    0.930  0.020  1.080
 OHL  CAI  CAT   aromatic  1.388  0.020  1.388
 OHL  CAI  HAI   single    0.930  0.020  1.080
 OHL  CAJ  CAL   aromatic  1.380  0.020  1.380
 OHL  CAJ  HAJ   single    0.930  0.020  1.080
 OHL  CAK  CAM   aromatic  1.383  0.020  1.383
 OHL  CAK  HAK   single    0.930  0.020  1.080
 OHL  CAL  CAV   aromatic  1.391  0.020  1.391
 OHL  CAL  HAL   single    0.930  0.020  1.080
 OHL  CAM  CAV   aromatic  1.387  0.020  1.387
 OHL  CAM  HAM   single    0.930  0.020  1.080
 OHL  CAO  HAO   single    0.970  0.020  1.090
 OHL  CAO  HAOA  single    0.970  0.020  1.090
 OHL  NAP  CAF   aromatic  1.330  0.020  1.330
 OHL  NAQ  C     single    1.340  0.020  1.340
 OHL  OAR  CAA   single    1.418  0.020  1.418
 OHL  OAR  CAU   single    1.335  0.020  1.335
 OHL  CAT  CAH   aromatic  1.390  0.020  1.390
 OHL  CAT  CAO   single    1.506  0.020  1.506
 OHL  CAU  CAJ   aromatic  1.400  0.020  1.400
 OHL  CAU  CAK   aromatic  1.397  0.020  1.397
 OHL  CAV  SAX   single    1.761  0.020  1.761
 OHL  SAX  OAC   double    1.454  0.020  1.454
 OHL  SAX  OAD   double    1.454  0.020  1.454
 OHL  OAE  H16   single    0.850  0.020  0.980
 OHL  NAQ  H17   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
 OHL  NAQ   C    CA    113.30  3.000
 OHL  NAQ   C    O     124.01  3.000
 OHL  CA    C    O     122.68  3.000
 OHL  SAX   N    CAO   121.33  3.000
 OHL  CAO   N    CA    117.56  3.000
 OHL  SAX   N    CA    117.88  3.000
 OHL  HAA   CA   HA    105.80  3.000
 OHL  HAA   CA   N     107.61  3.000
 OHL  HA    CA   N     110.19  3.000
 OHL  HAA   CA   C     108.15  3.000
 OHL  HA    CA   C     112.46  3.000
 OHL  N     CA   C     112.29  3.000
 OHL  HAAC  CAA  HAAB  108.92  3.000
 OHL  HAAC  CAA  HAAA  109.14  3.000
 OHL  HAAB  CAA  HAAA  108.96  3.000
 OHL  HAAC  CAA  OAR   111.73  3.000
 OHL  HAAB  CAA  OAR   106.33  3.000
 OHL  HAAA  CAA  OAR   111.66  3.000
 OHL  H16   OAE  NAQ   106.11  3.000
 OHL  HAF   CAF  NAP   116.51  3.000
 OHL  NAP   CAF  CAH   123.65  3.000
 OHL  HAF   CAF  CAH   119.84  3.000
 OHL  HAG   CAG  NAP   116.65  3.000
 OHL  HAG   CAG  CAI   119.85  3.000
 OHL  NAP   CAG  CAI   123.49  3.000
 OHL  HAH   CAH  CAT   121.22  3.000
 OHL  CAT   CAH  CAF   118.89  3.000
 OHL  HAH   CAH  CAF   119.89  3.000
 OHL  HAI   CAI  CAT   121.02  3.000
 OHL  HAI   CAI  CAG   119.94  3.000
 OHL  CAT   CAI  CAG   119.04  3.000
 OHL  HAJ   CAJ  CAU   119.53  3.000
 OHL  CAU   CAJ  CAL   120.34  3.000
 OHL  HAJ   CAJ  CAL   120.10  3.000
 OHL  HAK   CAK  CAU   121.58  3.000
 OHL  CAU   CAK  CAM   119.79  3.000
 OHL  HAK   CAK  CAM   118.63  3.000
 OHL  HAL   CAL  CAV   121.01  3.000
 OHL  HAL   CAL  CAJ   119.31  3.000
 OHL  CAV   CAL  CAJ   119.67  3.000
 OHL  HAM   CAM  CAV   121.02  3.000
 OHL  HAM   CAM  CAK   118.72  3.000
 OHL  CAV   CAM  CAK   120.26  3.000
 OHL  HAOA  CAO  HAO   106.40  3.000
 OHL  HAOA  CAO  CAT   108.54  3.000
 OHL  HAO   CAO  CAT   110.59  3.000
 OHL  CAT   CAO  N     111.10  3.000
 OHL  HAOA  CAO  N     109.89  3.000
 OHL  HAO   CAO  N     110.20  3.000
 OHL  CAG   NAP  CAF   117.30  3.000
 OHL  H17   NAQ  OAE   115.64  3.000
 OHL  H17   NAQ  C     123.90  3.000
 OHL  OAE   NAQ  C     120.43  3.000
 OHL  CAO   CAT  CAI   120.95  3.000
 OHL  CAO   CAT  CAH   121.42  3.000
 OHL  CAI   CAT  CAH   117.62  3.000
 OHL  OAR   CAU  CAK   124.23  3.000
 OHL  CAK   CAU  CAJ   119.59  3.000
 OHL  OAR   CAU  CAJ   116.18  3.000
 OHL  SAX   CAV  CAM   119.37  3.000
 OHL  SAX   CAV  CAL   120.19  3.000
 OHL  CAM   CAV  CAL   120.34  3.000
 OHL  CAV   SAX  OAD   108.97  3.000
 OHL  OAD   SAX  OAC   119.79  3.000
 OHL  CAV   SAX  OAC   107.42  3.000
 OHL  OAD   SAX  N     106.42  3.000
 OHL  OAC   SAX  N     106.94  3.000
 OHL  CAV   SAX  N     106.59  3.000
 OHL  CAU   OAR  CAA   119.00  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
 OHL  CONST_01  CAI   CAT  CAH  CAF     0.00   0.0  0
 OHL  CONST_02  CAI   CAG  NAP  CAF     0.00   0.0  0
 OHL  CONST_03  CAH   CAT  CAI  CAG     0.00   0.0  0
 OHL  CONST_04  CAH   CAF  NAP  CAG     0.00   0.0  0
 OHL  CONST_05  CAM   CAV  CAL  CAJ     0.00   0.0  0
 OHL  CONST_06  CAM   CAK  CAU  CAJ     0.00   0.0  0
 OHL  CONST_07  CAL   CAV  CAM  CAK     0.00   0.0  0
 OHL  CONST_08  CAL   CAJ  CAU  CAK     0.00   0.0  0
 OHL  CONST_09  CAT   CAI  CAG  NAP     0.00   0.0  0
 OHL  CONST_10  CAT   CAH  CAF  NAP     0.00   0.0  0
 OHL  CONST_11  CAV   CAL  CAJ  CAU     0.00   0.0  0
 OHL  CONST_12  CAV   CAM  CAK  CAU     0.00   0.0  0
 OHL  CONST_13  CAO   CAT  CAH  CAF   180.00   0.0  0
 OHL  CONST_14  CAO   CAT  CAI  CAG   180.00   0.0  0
 OHL  CONST_15  SAX   CAV  CAL  CAJ   180.00   0.0  0
 OHL  CONST_16  SAX   CAV  CAM  CAK   180.00   0.0  0
 OHL  CONST_17  OAR   CAU  CAJ  CAL   180.00   0.0  0
 OHL  CONST_18  OAR   CAU  CAK  CAM   180.00   0.0  0
 OHL  CONST_19  HAG   CAG  NAP  CAF   180.00   0.0  0
 OHL  CONST_20  HAF   CAF  NAP  CAG   180.00   0.0  0
 OHL  CONST_21  HAI   CAI  CAT  CAH   180.00   0.0  0
 OHL  CONST_22  HAH   CAH  CAT  CAI   180.00   0.0  0
 OHL  CONST_23  HAK   CAK  CAU  CAJ   180.00   0.0  0
 OHL  CONST_24  HAJ   CAJ  CAU  CAK   180.00   0.0  0
 OHL  CONST_25  HAM   CAM  CAV  CAL   180.00   0.0  0
 OHL  CONST_26  HAL   CAL  CAV  CAM   180.00   0.0  0
 OHL  CONST_27  OAE   NAQ  C    O       0.00   0.0  0
 OHL  CONST_28  OAE   NAQ  C    CA    180.00   0.0  0
 OHL  CONST_29  H17   NAQ  C    O     180.00   0.0  0
 OHL  Var_01    CAL   CAV  SAX  N     102.34  30.0  2
 OHL  Var_02    CAI   CAT  CAO  N     136.23  30.0  2
 OHL  Var_03    CAJ   CAU  OAR  CAA  -179.83  30.0  2
 OHL  Var_04    CAV   SAX  N    CA    -68.32  30.0  3
 OHL  Var_05    CAT   CAO  N    CA    -80.09  30.0  3
 OHL  Var_06    HAAA  CAA  OAR  CAU    61.59  30.0  3
 OHL  Var_07    O     C    CA   N      47.59  30.0  2

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
 OHL  plan-1  CAF  0.020
 OHL  plan-1  CAG  0.020
 OHL  plan-1  CAH  0.020
 OHL  plan-1  CAI  0.020
 OHL  plan-1  CAO  0.020
 OHL  plan-1  NAP  0.020
 OHL  plan-1  CAT  0.020
 OHL  plan-1  HAF  0.020
 OHL  plan-1  HAG  0.020
 OHL  plan-1  HAH  0.020
 OHL  plan-1  HAI  0.020
 OHL  plan-2  CAJ  0.020
 OHL  plan-2  CAK  0.020
 OHL  plan-2  CAL  0.020
 OHL  plan-2  CAM  0.020
 OHL  plan-2  CAU  0.020
 OHL  plan-2  CAV  0.020
 OHL  plan-2  SAX  0.020
 OHL  plan-2  HAJ  0.020
 OHL  plan-2  HAK  0.020
 OHL  plan-2  HAL  0.020
 OHL  plan-2  HAM  0.020
 OHL  plan-2  OAR  0.020
 OHL  plan-3  C    0.020
 OHL  plan-3  O    0.020
 OHL  plan-3  CA   0.020
 OHL  plan-3  OAE  0.020
 OHL  plan-3  NAQ  0.020
 OHL  plan-3  H17  0.020

