# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 14:54:38 2020
#   Inital geometry file: a 99 line input string
#   Ligand name: N-(4-hydroxy-2,6-dimethylphenyl)-4-methoxybenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc(cc1)[S](=O)(=O)Nc2c(C)cc(O)cc2C
#
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
 JAF  JAF  N-(4-hydroxy-2,6-dimethylphenyl)-4-methoxybenzenesulfonamide  ligand  38  21  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_JAF
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
 JAF  CAB  C  CH3   0  -0.717   3.5241   1.7116  -0.6897
 JAF  CAO  C  CR6   0   0.142   2.9871   0.3808  -0.2512
 JAF  CAK  C  CR16  0  -0.466   3.6913  -0.7670  -0.5989
 JAF  CAQ  C  CR6   0   0.394   3.2689  -2.0192  -0.1735
 JAF  OAF  O  OH1   0  -0.632   3.9250  -3.1523  -0.4878
 JAF  CAL  C  CR16  0  -0.422   2.1405  -2.1267   0.6323
 JAF  CAP  C  CR6   0   0.138   1.4063  -1.0022   0.9793
 JAF  CAC  C  CH3   0  -0.735   0.2077  -1.1769   1.8678
 JAF  CAT  C  CR6   0   0.129   1.8194   0.2547   0.5098
 JAF  NAM  N  NC1   0  -0.814   1.0980   1.4310   0.8557
 JAF  SAU  S  S     0   1.366  -0.0463   2.0526  -0.1722
 JAF  OAD  O  OS    0  -0.661  -0.5161   3.2683   0.4728
 JAF  OAE  O  OS    0  -0.646   0.5485   2.1065  -1.4957
 JAF  CAS  C  CR6   0  -0.238  -1.3823   0.9081  -0.2464
 JAF  CAI  C  CR16  0  -0.215  -2.4153   0.9918   0.6749
 JAF  CAG  C  CR16  0  -0.375  -3.4305   0.0494   0.6683
 JAF  CAR  C  CR6   0   0.406  -3.4085  -0.9872  -0.2668
 JAF  OAN  O  O2    0  -0.458  -4.3374  -1.9439  -0.3500
 JAF  CAA  C  CH3   0  -0.443  -5.4119  -1.9399   0.5739
 JAF  CAH  C  CR16  0  -0.334  -2.3649  -1.0588  -1.1969
 JAF  CAJ  C  CR16  0  -0.209  -1.3581  -0.1174  -1.1888
 JAF  H1   H  HCH3  0   0.254   3.1624   1.9760  -1.6828
 JAF  H2   H  HCH3  0   0.244   3.2284   2.5108  -0.0132
 JAF  H3   H  HCH3  0   0.240   4.6121   1.6826  -0.7343
 JAF  H4   H  HCR6  0   0.264   4.5931  -0.6735  -1.1952
 JAF  H5   H  HOH1  0   0.475   4.6953  -2.9550  -1.0323
 JAF  H6   H  HCR6  0   0.258   1.8343  -3.1015   0.9929
 JAF  H7   H  HCH3  0   0.257  -0.7170  -1.2110   1.2916
 JAF  H8   H  HCH3  0   0.260   0.2772  -2.1137   2.4184
 JAF  H9   H  HCH3  0   0.242   0.1007  -0.3789   2.6022
 JAF  H10  H  HNC1  0   0.413   0.8186   1.5215   1.8266
 JAF  H11  H  HCR6  0   0.286  -2.4416   1.7834   1.4115
 JAF  H12  H  HCR6  0   0.295  -4.2221   0.1401   1.3986
 JAF  H13  H  HCH3  0   0.236  -6.0108  -1.0298   0.4962
 JAF  H14  H  HCH3  0   0.266  -6.0353  -2.7935   0.3218
 JAF  H15  H  HCH3  0   0.236  -5.0606  -2.0495   1.6022
 JAF  H16  H  HCR6  0   0.280  -2.3553  -1.8589  -1.9256
 JAF  H17  H  HCR6  0   0.284  -0.5623  -0.1881  -1.9170

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
 JAF  CAA  OAN  single    1.417  0.020  1.417
 JAF  OAN  CAR  single    1.336  0.020  1.336
 JAF  CAR  CAH  aromatic  1.400  0.020  1.400
 JAF  CAR  CAG  aromatic  1.396  0.020  1.396
 JAF  CAH  CAJ  aromatic  1.378  0.020  1.378
 JAF  CAG  CAI  aromatic  1.385  0.020  1.385
 JAF  CAJ  CAS  aromatic  1.393  0.020  1.393
 JAF  CAI  CAS  aromatic  1.387  0.020  1.387
 JAF  CAS  SAU  single    1.761  0.020  1.761
 JAF  OAD  SAU  double    1.454  0.020  1.454
 JAF  SAU  OAE  double    1.452  0.020  1.452
 JAF  SAU  NAM  single    1.659  0.020  1.659
 JAF  CAC  CAP  single    1.502  0.020  1.502
 JAF  NAM  CAT  single    1.423  0.020  1.423
 JAF  CAP  CAT  aromatic  1.404  0.020  1.404
 JAF  CAP  CAL  aromatic  1.387  0.020  1.387
 JAF  CAT  CAO  aromatic  1.399  0.020  1.399
 JAF  CAL  CAQ  aromatic  1.391  0.020  1.391
 JAF  CAO  CAB  single    1.501  0.020  1.501
 JAF  CAO  CAK  aromatic  1.391  0.020  1.391
 JAF  CAQ  CAK  aromatic  1.388  0.020  1.388
 JAF  CAQ  OAF  single    1.346  0.020  1.346
 JAF  CAB  H1   single    0.970  0.020  1.090
 JAF  CAB  H2   single    0.970  0.020  1.090
 JAF  CAB  H3   single    0.970  0.020  1.090
 JAF  CAK  H4   single    0.930  0.020  1.080
 JAF  OAF  H5   single    0.850  0.020  0.980
 JAF  CAL  H6   single    0.930  0.020  1.080
 JAF  CAC  H7   single    0.970  0.020  1.090
 JAF  CAC  H8   single    0.970  0.020  1.090
 JAF  CAC  H9   single    0.970  0.020  1.090
 JAF  NAM  H10  single    0.890  0.020  1.040
 JAF  CAI  H11  single    0.930  0.020  1.080
 JAF  CAG  H12  single    0.930  0.020  1.080
 JAF  CAA  H13  single    0.970  0.020  1.090
 JAF  CAA  H14  single    0.970  0.020  1.090
 JAF  CAA  H15  single    0.970  0.020  1.090
 JAF  CAH  H16  single    0.930  0.020  1.080
 JAF  CAJ  H17  single    0.930  0.020  1.080

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
 JAF  H3   CAB  H2   108.45  3.000
 JAF  H3   CAB  H1   107.51  3.000
 JAF  H2   CAB  H1   107.36  3.000
 JAF  H3   CAB  CAO  110.23  3.000
 JAF  H2   CAB  CAO  111.86  3.000
 JAF  H1   CAB  CAO  111.27  3.000
 JAF  CAT  CAO  CAK  118.95  3.000
 JAF  CAK  CAO  CAB  118.53  3.000
 JAF  CAT  CAO  CAB  122.51  3.000
 JAF  H4   CAK  CAQ  119.93  3.000
 JAF  H4   CAK  CAO  119.15  3.000
 JAF  CAQ  CAK  CAO  120.91  3.000
 JAF  CAL  CAQ  OAF  117.75  3.000
 JAF  OAF  CAQ  CAK  122.63  3.000
 JAF  CAL  CAQ  CAK  119.61  3.000
 JAF  H5   OAF  CAQ  110.43  3.000
 JAF  H6   CAL  CAP  119.77  3.000
 JAF  H6   CAL  CAQ  119.45  3.000
 JAF  CAP  CAL  CAQ  120.78  3.000
 JAF  CAT  CAP  CAC  122.46  3.000
 JAF  CAT  CAP  CAL  119.10  3.000
 JAF  CAC  CAP  CAL  118.42  3.000
 JAF  H9   CAC  H8   107.19  3.000
 JAF  H9   CAC  H7   107.21  3.000
 JAF  H8   CAC  H7   107.13  3.000
 JAF  H9   CAC  CAP  113.06  3.000
 JAF  H8   CAC  CAP  110.38  3.000
 JAF  H7   CAC  CAP  111.58  3.000
 JAF  NAM  CAT  CAP  120.65  3.000
 JAF  CAP  CAT  CAO  120.54  3.000
 JAF  NAM  CAT  CAO  118.74  3.000
 JAF  H10  NAM  SAU  111.69  3.000
 JAF  H10  NAM  CAT  116.50  3.000
 JAF  SAU  NAM  CAT  120.59  3.000
 JAF  CAS  SAU  OAE  107.25  3.000
 JAF  OAE  SAU  OAD  120.37  3.000
 JAF  CAS  SAU  OAD  108.48  3.000
 JAF  OAE  SAU  NAM  107.22  3.000
 JAF  OAD  SAU  NAM  105.14  3.000
 JAF  CAS  SAU  NAM  107.82  3.000
 JAF  CAJ  CAS  CAI  120.45  3.000
 JAF  CAI  CAS  SAU  119.87  3.000
 JAF  CAJ  CAS  SAU  119.60  3.000
 JAF  H11  CAI  CAG  118.91  3.000
 JAF  H11  CAI  CAS  120.98  3.000
 JAF  CAG  CAI  CAS  120.11  3.000
 JAF  H12  CAG  CAR  121.76  3.000
 JAF  H12  CAG  CAI  118.45  3.000
 JAF  CAR  CAG  CAI  119.79  3.000
 JAF  CAH  CAR  OAN  116.13  3.000
 JAF  CAH  CAR  CAG  119.65  3.000
 JAF  OAN  CAR  CAG  124.22  3.000
 JAF  CAA  OAN  CAR  118.98  3.000
 JAF  H15  CAA  H14  108.92  3.000
 JAF  H15  CAA  H13  109.09  3.000
 JAF  H14  CAA  H13  108.87  3.000
 JAF  H15  CAA  OAN  111.69  3.000
 JAF  H14  CAA  OAN  106.35  3.000
 JAF  H13  CAA  OAN  111.82  3.000
 JAF  H16  CAH  CAJ  120.16  3.000
 JAF  H16  CAH  CAR  119.46  3.000
 JAF  CAJ  CAH  CAR  120.38  3.000
 JAF  H17  CAJ  CAH  119.28  3.000
 JAF  H17  CAJ  CAS  121.10  3.000
 JAF  CAH  CAJ  CAS  119.61  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
 JAF  CONST_01  CAL  CAP  CAT  CAO    0.00   0.0  0
 JAF  CONST_02  CAL  CAQ  CAK  CAO    0.00   0.0  0
 JAF  CONST_03  CAP  CAT  CAO  CAK    0.00   0.0  0
 JAF  CONST_04  CAP  CAL  CAQ  CAK    0.00   0.0  0
 JAF  CONST_05  CAT  CAP  CAL  CAQ    0.00   0.0  0
 JAF  CONST_06  CAT  CAO  CAK  CAQ    0.00   0.0  0
 JAF  CONST_07  CAR  CAH  CAJ  CAS    0.00   0.0  0
 JAF  CONST_08  CAR  CAG  CAI  CAS    0.00   0.0  0
 JAF  CONST_09  CAH  CAR  CAG  CAI    0.00   0.0  0
 JAF  CONST_10  CAH  CAJ  CAS  CAI    0.00   0.0  0
 JAF  CONST_11  CAJ  CAH  CAR  CAG    0.00   0.0  0
 JAF  CONST_12  CAJ  CAS  CAI  CAG    0.00   0.0  0
 JAF  CONST_13  CAP  CAT  CAO  CAB  180.00   0.0  0
 JAF  CONST_14  CAQ  CAK  CAO  CAB  180.00   0.0  0
 JAF  CONST_15  CAC  CAP  CAT  CAO  180.00   0.0  0
 JAF  CONST_16  OAF  CAQ  CAK  CAO  180.00   0.0  0
 JAF  CONST_17  NAM  CAT  CAO  CAK  180.00   0.0  0
 JAF  CONST_18  CAC  CAP  CAL  CAQ  180.00   0.0  0
 JAF  CONST_19  CAP  CAL  CAQ  OAF  180.00   0.0  0
 JAF  CONST_20  NAM  CAT  CAP  CAL  180.00   0.0  0
 JAF  CONST_21  CAH  CAJ  CAS  SAU  180.00   0.0  0
 JAF  CONST_22  CAG  CAI  CAS  SAU  180.00   0.0  0
 JAF  CONST_23  OAN  CAR  CAG  CAI  180.00   0.0  0
 JAF  CONST_24  CAJ  CAH  CAR  OAN  180.00   0.0  0
 JAF  CONST_25  H6   CAL  CAQ  CAK  180.00   0.0  0
 JAF  CONST_26  H4   CAK  CAQ  CAL  180.00   0.0  0
 JAF  CONST_27  H16  CAH  CAJ  CAS  180.00   0.0  0
 JAF  CONST_28  H12  CAG  CAI  CAS  180.00   0.0  0
 JAF  CONST_29  H17  CAJ  CAS  CAI  180.00   0.0  0
 JAF  CONST_30  H11  CAI  CAG  CAR  180.00   0.0  0
 JAF  Var_01    CAS  SAU  NAM  CAT   67.12  30.0  1
 JAF  Var_02    CAJ  CAS  SAU  NAM  -88.63  30.0  3
 JAF  Var_03    CAH  CAR  OAN  CAA  179.16  30.0  2
 JAF  Var_04    H1   CAB  CAO  CAK   87.71  30.0  2
 JAF  Var_05    H7   CAC  CAP  CAL  -98.18  30.0  2
 JAF  Var_06    H13  CAA  OAN  CAR   61.21  30.0  3

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
 JAF  plan-1  CAB  0.020
 JAF  plan-1  CAO  0.020
 JAF  plan-1  CAK  0.020
 JAF  plan-1  CAQ  0.020
 JAF  plan-1  OAF  0.020
 JAF  plan-1  CAL  0.020
 JAF  plan-1  CAP  0.020
 JAF  plan-1  CAC  0.020
 JAF  plan-1  CAT  0.020
 JAF  plan-1  NAM  0.020
 JAF  plan-1  H4   0.020
 JAF  plan-1  H6   0.020
 JAF  plan-2  SAU  0.020
 JAF  plan-2  CAS  0.020
 JAF  plan-2  CAI  0.020
 JAF  plan-2  CAG  0.020
 JAF  plan-2  CAR  0.020
 JAF  plan-2  OAN  0.020
 JAF  plan-2  CAH  0.020
 JAF  plan-2  CAJ  0.020
 JAF  plan-2  H11  0.020
 JAF  plan-2  H12  0.020
 JAF  plan-2  H16  0.020
 JAF  plan-2  H17  0.020
 JAF  plan-3  CAT  0.020
 JAF  plan-3  NAM  0.020
 JAF  plan-3  SAU  0.020
 JAF  plan-3  H10  0.020

