# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 24 04:14:14 2022
#   Inital geometry file: a 92 line input string
#   Ligand name: 5-bromanyl-2-[(phenylmethyl)sulfonylamino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(Br)ccc1N[S](=O)(=O)Cc2ccccc2
#
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
 V31  V31  '5-bromanyl-2-[(phenylmethyl)sulfonylamino]benzoic acid'  ligand  32  21  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_V31
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
 V31  CAJ  C   CR16   0  -0.284  36.9568   3.8467   2.8107
 V31  CAG  C   CR16   0  -0.239  36.0496   4.1910   1.8182
 V31  CAF  C   CR16   0  -0.260  35.6311   5.5077   1.6841
 V31  CAH  C   CR16   0  -0.241  36.1211   6.4792   2.5482
 V31  CAK  C   CR16   0  -0.280  37.0322   6.1347   3.5348
 V31  CAR  C   CR6    0   0.132  37.4536   4.8148   3.6781
 V31  CAN  C   CH2    0  -0.731  38.4397   4.4551   4.7392
 V31  SAU  S   S      0   1.360  40.1414   4.5886   4.1511
 V31  OAB  O   OS     0  -0.656  40.2995   5.8445   3.4373
 V31  OAC  O   OS     0  -0.659  40.9988   4.3198   5.2986
 V31  NAO  N   NC1    0  -0.896  40.3309   3.4282   3.0140
 V31  CAS  C   C      0   0.353  40.1960   2.0532   3.1994
 V31  CAL  C   C1     0  -0.306  40.4554   1.4085   4.4106
 V31  CAI  C   C1     0  -0.227  40.3249   0.0355   4.5227
 V31  CAQ  C   C      0  -0.112  39.9437  -0.7074   3.4171
 V31  BR   BR  BR     0  -0.061  39.7700  -2.5846   3.5655
 V31  CAM  C   C1     0  -0.264  39.6906  -0.0862   2.2083
 V31  CAT  C   C      0  -0.204  39.8052   1.2929   2.0788
 V31  CAP  C   C      0   0.495  39.4994   1.9148   0.7192
 V31  OAD  O   OC    -1  -0.599  39.6504   3.1659   0.6205
 V31  OAA  O   O      0  -0.536  39.1280   1.1600  -0.1819
 V31  H1   H   HCR6   0   0.256  37.2672   2.8143   2.9202
 V31  H2   H   HCR6   0   0.258  35.6683   3.4285   1.1515
 V31  H3   H   HCR6   0   0.258  34.9203   5.7757   0.9132
 V31  H4   H   HCR6   0   0.257  35.7934   7.5063   2.4526
 V31  H5   H   HCR6   0   0.256  37.4084   6.8941   4.2093
 V31  H6   H   HCH2   0   0.328  38.3878   5.1308   5.5957
 V31  H7   H   HCH2   0   0.322  38.3142   3.4337   5.1054
 V31  H8   H   HNC1   0   0.445  40.0591   3.6603   2.0076
 V31  H9   H   H      0   0.285  40.7786   1.9656   5.2770
 V31  H10  H   H      0   0.279  40.5328  -0.4381   5.4729
 V31  H11  H   H      0   0.273  39.3929  -0.6589   1.3406

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
 V31  OAA  CAP  deloc     1.233  0.020  1.233
 V31  OAD  CAP  deloc     1.264  0.020  1.264
 V31  CAP  CAT  single    1.526  0.020  1.526
 V31  CAF  CAG  aromatic  1.388  0.020  1.388
 V31  CAF  CAH  aromatic  1.389  0.020  1.389
 V31  CAG  CAJ  aromatic  1.388  0.020  1.388
 V31  CAT  CAM  aromatic  1.390  0.020  1.390
 V31  CAT  CAS  aromatic  1.409  0.020  1.409
 V31  CAH  CAK  aromatic  1.386  0.020  1.386
 V31  CAM  CAQ  aromatic  1.382  0.020  1.382
 V31  CAJ  CAR  aromatic  1.392  0.020  1.392
 V31  NAO  CAS  single    1.394  0.020  1.394
 V31  NAO  SAU  single    1.636  0.020  1.636
 V31  CAK  CAR  aromatic  1.393  0.020  1.393
 V31  CAS  CAL  aromatic  1.396  0.020  1.396
 V31  CAQ  BR   single    1.891  0.020  1.891
 V31  CAQ  CAI  aromatic  1.386  0.020  1.386
 V31  CAR  CAN  single    1.493  0.020  1.493
 V31  OAB  SAU  double    1.453  0.020  1.453
 V31  CAL  CAI  aromatic  1.384  0.020  1.384
 V31  SAU  CAN  single    1.805  0.020  1.805
 V31  SAU  OAC  double    1.457  0.020  1.457
 V31  CAJ  H1   single    0.930  0.020  1.080
 V31  CAG  H2   single    0.930  0.020  1.080
 V31  CAF  H3   single    0.930  0.020  1.080
 V31  CAH  H4   single    0.930  0.020  1.080
 V31  CAK  H5   single    0.930  0.020  1.080
 V31  CAN  H6   single    0.970  0.020  1.090
 V31  CAN  H7   single    0.970  0.020  1.090
 V31  NAO  H8   single    0.890  0.020  1.040
 V31  CAL  H9   single    0.930  0.020  1.080
 V31  CAI  H10  single    0.930  0.020  1.080
 V31  CAM  H11  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
 V31  H1   CAJ  CAR  119.84  3.000
 V31  H1   CAJ  CAG  119.72  3.000
 V31  CAR  CAJ  CAG  120.43  3.000
 V31  H2   CAG  CAF  120.17  3.000
 V31  H2   CAG  CAJ  119.74  3.000
 V31  CAF  CAG  CAJ  120.09  3.000
 V31  H3   CAF  CAH  120.10  3.000
 V31  H3   CAF  CAG  120.11  3.000
 V31  CAH  CAF  CAG  119.79  3.000
 V31  H4   CAH  CAK  119.85  3.000
 V31  H4   CAH  CAF  120.12  3.000
 V31  CAK  CAH  CAF  120.04  3.000
 V31  H5   CAK  CAR  119.68  3.000
 V31  H5   CAK  CAH  119.81  3.000
 V31  CAR  CAK  CAH  120.50  3.000
 V31  CAN  CAR  CAK  120.09  3.000
 V31  CAN  CAR  CAJ  120.75  3.000
 V31  CAK  CAR  CAJ  119.15  3.000
 V31  H7   CAN  H6   108.07  3.000
 V31  H7   CAN  SAU  106.66  3.000
 V31  H6   CAN  SAU  104.75  3.000
 V31  H7   CAN  CAR  112.81  3.000
 V31  H6   CAN  CAR  112.15  3.000
 V31  SAU  CAN  CAR  111.92  3.000
 V31  NAO  SAU  OAC  110.39  3.000
 V31  OAC  SAU  OAB  118.82  3.000
 V31  NAO  SAU  OAB  105.01  3.000
 V31  OAC  SAU  CAN  106.52  3.000
 V31  OAB  SAU  CAN  109.05  3.000
 V31  NAO  SAU  CAN  106.45  3.000
 V31  H8   NAO  CAS  108.36  3.000
 V31  H8   NAO  SAU  118.13  3.000
 V31  CAS  NAO  SAU  126.59  3.000
 V31  CAT  CAS  CAL  119.48  3.000
 V31  CAL  CAS  NAO  123.56  3.000
 V31  CAT  CAS  NAO  116.95  3.000
 V31  H9   CAL  CAI  118.37  3.000
 V31  H9   CAL  CAS  120.90  3.000
 V31  CAI  CAL  CAS  120.72  3.000
 V31  H10  CAI  CAQ  121.26  3.000
 V31  H10  CAI  CAL  119.17  3.000
 V31  CAQ  CAI  CAL  119.56  3.000
 V31  CAM  CAQ  BR   119.86  3.000
 V31  BR   CAQ  CAI  119.67  3.000
 V31  CAM  CAQ  CAI  120.47  3.000
 V31  H11  CAM  CAT  118.25  3.000
 V31  H11  CAM  CAQ  120.93  3.000
 V31  CAT  CAM  CAQ  120.82  3.000
 V31  CAP  CAT  CAM  118.09  3.000
 V31  CAM  CAT  CAS  118.95  3.000
 V31  CAP  CAT  CAS  122.97  3.000
 V31  OAA  CAP  OAD  125.80  3.000
 V31  OAD  CAP  CAT  116.67  3.000
 V31  OAA  CAP  CAT  117.53  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
 V31  CONST_01  CAH  CAF  CAG  CAJ     0.00   0.0  0
 V31  CONST_02  CAH  CAK  CAR  CAJ     0.00   0.0  0
 V31  CONST_03  CAK  CAH  CAF  CAG     0.00   0.0  0
 V31  CONST_04  CAK  CAR  CAJ  CAG     0.00   0.0  0
 V31  CONST_05  CAR  CAJ  CAG  CAF     0.00   0.0  0
 V31  CONST_06  CAR  CAK  CAH  CAF     0.00   0.0  0
 V31  CONST_07  CAQ  CAM  CAT  CAS     0.00   0.0  0
 V31  CONST_08  CAQ  CAI  CAL  CAS     0.00   0.0  0
 V31  CONST_09  CAM  CAT  CAS  CAL     0.00   0.0  0
 V31  CONST_10  CAM  CAQ  CAI  CAL     0.00   0.0  0
 V31  CONST_11  CAT  CAM  CAQ  CAI     0.00   0.0  0
 V31  CONST_12  CAT  CAS  CAL  CAI     0.00   0.0  0
 V31  CONST_13  CAN  CAR  CAJ  CAG   180.00   0.0  0
 V31  CONST_14  CAN  CAR  CAK  CAH   180.00   0.0  0
 V31  CONST_15  CAM  CAT  CAS  NAO   180.00   0.0  0
 V31  CONST_16  CAI  CAL  CAS  NAO   180.00   0.0  0
 V31  CONST_17  CAP  CAT  CAS  CAL   180.00   0.0  0
 V31  CONST_18  BR   CAQ  CAI  CAL   180.00   0.0  0
 V31  CONST_19  CAP  CAT  CAM  CAQ   180.00   0.0  0
 V31  CONST_20  CAT  CAM  CAQ  BR    180.00   0.0  0
 V31  CONST_21  H3   CAF  CAG  CAJ   180.00   0.0  0
 V31  CONST_22  H5   CAK  CAR  CAJ   180.00   0.0  0
 V31  CONST_23  H4   CAH  CAF  CAG   180.00   0.0  0
 V31  CONST_24  H1   CAJ  CAG  CAF   180.00   0.0  0
 V31  CONST_25  H2   CAG  CAF  CAH   180.00   0.0  0
 V31  CONST_26  H11  CAM  CAT  CAS   180.00   0.0  0
 V31  CONST_27  H10  CAI  CAL  CAS   180.00   0.0  0
 V31  CONST_28  H9   CAL  CAI  CAQ   180.00   0.0  0
 V31  CONST_31  H8   NAO  CAS  CAL   180.00   0.0  0
 V31  Var_01    SAU  CAN  CAR  CAJ    89.57  30.0  2
 V31  Var_02    OAA  CAP  CAT  CAS  -177.91  30.0  3
 V31  Var_03    NAO  SAU  CAN  CAR   -66.67  30.0  2
 V31  Var_04    CAS  NAO  SAU  CAN   -60.75  30.0  1

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
 V31  plan-1  CAJ  0.020
 V31  plan-1  CAG  0.020
 V31  plan-1  CAF  0.020
 V31  plan-1  CAH  0.020
 V31  plan-1  CAK  0.020
 V31  plan-1  CAR  0.020
 V31  plan-1  CAN  0.020
 V31  plan-1  H1   0.020
 V31  plan-1  H2   0.020
 V31  plan-1  H3   0.020
 V31  plan-1  H4   0.020
 V31  plan-1  H5   0.020
 V31  plan-2  NAO  0.020
 V31  plan-2  CAS  0.020
 V31  plan-2  CAL  0.020
 V31  plan-2  CAI  0.020
 V31  plan-2  CAQ  0.020
 V31  plan-2  BR   0.020
 V31  plan-2  CAM  0.020
 V31  plan-2  CAT  0.020
 V31  plan-2  CAP  0.020
 V31  plan-2  H9   0.020
 V31  plan-2  H10  0.020
 V31  plan-2  H11  0.020
 V31  plan-3  SAU  0.020
 V31  plan-3  NAO  0.020
 V31  plan-3  CAS  0.020
 V31  plan-3  H8   0.020
 V31  plan-4  CAT  0.020
 V31  plan-4  CAP  0.020
 V31  plan-4  OAD  0.020
 V31  plan-4  OAA  0.020

