# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May 10 18:57:01 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: N-(4-bromophenyl)sulfonylethanamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[S](=O)(=O)c1ccc(Br)cc1
#
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
 Z88  Z88  N-(4-bromophenyl)sulfonylethanamide  ligand  22  14  .  2021-08-25  2021-08-25  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_Z88
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
 Z88  CAA   C   CH3   0  -0.779  -3.8965   2.4135   1.2619
 Z88  OAB   O   O     0  -0.427  -2.5830   1.9560  -0.7028
 Z88  OAC   O   OS    0  -0.642  -2.7243  -2.2024   0.4131
 Z88  OAD   O   OS    0  -0.620  -2.8737  -0.8610  -1.7044
 Z88  CAF   C   CR16  0  -0.219   1.2673   0.2952  -1.1504
 Z88  CAG   C   CR16  0  -0.217   1.3004  -0.7217   1.0480
 Z88  CAH   C   CR16  0  -0.205  -0.0892   0.0293  -1.2530
 Z88  CAI   C   CR16  0  -0.215  -0.0533  -0.9906   0.9418
 Z88  NAJ   N   NC1   0  -0.792  -3.1984   0.2083   0.5881
 Z88  CAK   C   C     0   0.553  -3.1666   1.5512   0.2753
 Z88  CAL   C   CR6   0  -0.098   1.9475  -0.0810  -0.0010
 Z88  CAM   C   CR6   0  -0.206  -0.7351  -0.6100  -0.2065
 Z88  SAN   S   S     0   1.401  -2.4576  -0.9819  -0.3243
 Z88  HAA   H   HCH3  0   0.276  -3.9230   3.4418   0.9126
 Z88  HAAA  H   HCH3  0   0.278  -4.9160   2.0575   1.4106
 Z88  HAAB  H   HCH3  0   0.283  -3.3937   2.3813   2.2298
 Z88  HAF   H   HCR6  0   0.296   1.7754   0.7905  -1.9658
 Z88  HAG   H   HCR6  0   0.297   1.8344  -1.0192   1.9397
 Z88  HAH   H   HCR6  0   0.296  -0.6203   0.3200  -2.1475
 Z88  HAI   H   HCR6  0   0.300  -0.5567  -1.4941   1.7558
 Z88  HNAJ  H   HNC1  0   0.449  -3.6342  -0.1086   1.4463
 Z88  BRAE  BR  BR    0  -0.011   3.7880   0.2796   0.1392

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
 Z88  CAA  CAK   single    1.500  0.020  1.500
 Z88  CAA  HAA   single    0.970  0.020  1.090
 Z88  CAA  HAAA  single    0.970  0.020  1.090
 Z88  CAA  HAAB  single    0.970  0.020  1.090
 Z88  OAB  CAK   double    1.209  0.020  1.209
 Z88  SAN  OAC   double    1.451  0.020  1.451
 Z88  SAN  OAD   double    1.446  0.020  1.446
 Z88  CAL  BRAE  single    1.881  0.020  1.881
 Z88  CAL  CAF   aromatic  1.388  0.020  1.388
 Z88  CAH  CAF   aromatic  1.386  0.020  1.386
 Z88  CAF  HAF   single    0.930  0.020  1.080
 Z88  CAI  CAG   aromatic  1.384  0.020  1.384
 Z88  CAG  CAL   aromatic  1.389  0.020  1.389
 Z88  CAG  HAG   single    0.930  0.020  1.080
 Z88  CAM  CAH   aromatic  1.386  0.020  1.386
 Z88  CAH  HAH   single    0.930  0.020  1.080
 Z88  CAI  CAM   aromatic  1.389  0.020  1.389
 Z88  CAI  HAI   single    0.930  0.020  1.080
 Z88  CAK  NAJ   single    1.379  0.020  1.379
 Z88  NAJ  SAN   single    1.673  0.020  1.673
 Z88  NAJ  HNAJ  single    0.860  0.020  1.020
 Z88  SAN  CAM   single    1.766  0.020  1.766

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
 Z88  HAAB  CAA  HAAA  107.47  3.000
 Z88  HAAB  CAA  HAA   108.93  3.000
 Z88  HAAA  CAA  HAA   109.28  3.000
 Z88  HAAB  CAA  CAK   110.02  3.000
 Z88  HAAA  CAA  CAK   110.92  3.000
 Z88  HAA   CAA  CAK   110.16  3.000
 Z88  HAF   CAF  CAL   121.24  3.000
 Z88  HAF   CAF  CAH   119.48  3.000
 Z88  CAL   CAF  CAH   119.28  3.000
 Z88  HAG   CAG  CAL   121.31  3.000
 Z88  HAG   CAG  CAI   119.53  3.000
 Z88  CAL   CAG  CAI   119.16  3.000
 Z88  HAH   CAH  CAM   121.35  3.000
 Z88  HAH   CAH  CAF   119.40  3.000
 Z88  CAM   CAH  CAF   119.25  3.000
 Z88  HAI   CAI  CAM   121.43  3.000
 Z88  HAI   CAI  CAG   119.20  3.000
 Z88  CAM   CAI  CAG   119.37  3.000
 Z88  HNAJ  NAJ  SAN   115.46  3.000
 Z88  HNAJ  NAJ  CAK   120.43  3.000
 Z88  SAN   NAJ  CAK   123.98  3.000
 Z88  NAJ   CAK  OAB   121.38  3.000
 Z88  NAJ   CAK  CAA   113.54  3.000
 Z88  OAB   CAK  CAA   125.07  3.000
 Z88  CAG   CAL  CAF   121.48  3.000
 Z88  CAG   CAL  BRAE  119.21  3.000
 Z88  CAF   CAL  BRAE  119.31  3.000
 Z88  SAN   CAM  CAI   118.44  3.000
 Z88  SAN   CAM  CAH   120.08  3.000
 Z88  CAI   CAM  CAH   121.47  3.000
 Z88  CAM   SAN  NAJ   104.22  3.000
 Z88  CAM   SAN  OAD   109.06  3.000
 Z88  NAJ   SAN  OAD   109.48  3.000
 Z88  CAM   SAN  OAC   108.82  3.000
 Z88  NAJ   SAN  OAC   103.88  3.000
 Z88  OAD   SAN  OAC   120.16  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
 Z88  CONST_01  CAI   CAG  CAL  CAF     0.00   0.0  0
 Z88  CONST_02  CAI   CAM  CAH  CAF     0.00   0.0  0
 Z88  CONST_03  CAH   CAM  CAI  CAG     0.00   0.0  0
 Z88  CONST_04  CAH   CAF  CAL  CAG     0.00   0.0  0
 Z88  CONST_05  CAM   CAH  CAF  CAL     0.00   0.0  0
 Z88  CONST_06  CAM   CAI  CAG  CAL     0.00   0.0  0
 Z88  CONST_07  CAH   CAF  CAL  BRAE  180.00   0.0  0
 Z88  CONST_08  CAI   CAG  CAL  BRAE  180.00   0.0  0
 Z88  CONST_09  SAN   CAM  CAH  CAF   180.00   0.0  0
 Z88  CONST_10  SAN   CAM  CAI  CAG   180.00   0.0  0
 Z88  CONST_11  HAG   CAG  CAL  CAF   180.00   0.0  0
 Z88  CONST_12  HAF   CAF  CAL  CAG   180.00   0.0  0
 Z88  CONST_13  HAI   CAI  CAM  CAH   180.00   0.0  0
 Z88  CONST_14  HAH   CAH  CAM  CAI   180.00   0.0  0
 Z88  CONST_15  SAN   NAJ  CAK  CAA   180.00   0.0  0
 Z88  CONST_16  SAN   NAJ  CAK  OAB     0.00   0.0  0
 Z88  CONST_17  HNAJ  NAJ  CAK  CAA     0.00   0.0  0
 Z88  Var_01    CAH   CAM  SAN  OAC   148.17  30.0  2
 Z88  Var_02    CAM   SAN  NAJ  CAK    64.21  30.0  3
 Z88  Var_03    HAA   CAA  CAK  OAB     6.45  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
 Z88  plan-1  CAF   0.020
 Z88  plan-1  CAG   0.020
 Z88  plan-1  CAH   0.020
 Z88  plan-1  CAI   0.020
 Z88  plan-1  CAL   0.020
 Z88  plan-1  CAM   0.020
 Z88  plan-1  SAN   0.020
 Z88  plan-1  HAF   0.020
 Z88  plan-1  HAG   0.020
 Z88  plan-1  HAH   0.020
 Z88  plan-1  HAI   0.020
 Z88  plan-1  BRAE  0.020
 Z88  plan-2  CAA   0.020
 Z88  plan-2  OAB   0.020
 Z88  plan-2  NAJ   0.020
 Z88  plan-2  CAK   0.020
 Z88  plan-2  SAN   0.020
 Z88  plan-2  HNAJ  0.020

