# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 13:04:14 2020
#   Inital geometry file: a 94 line input string
#   Ligand name: N-benzyl-4-sulfamoylbenzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(cc1)C(=O)NCc2ccccc2
#
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
 BSB  BSB  N-benzyl-4-sulfamoylbenzamide  ligand  34  20  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BSB
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
 BSB  C01   C  CR16  0  -0.256  -1.8079   0.3677   1.3816
 BSB  C02   C  CR16  0  -0.222  -1.3009   0.3765   2.6712
 BSB  C03   C  CR6   0  -0.204   0.0601   0.1920   2.8605
 BSB  C04   C  CR16  0  -0.205   0.9201   0.0070   1.7874
 BSB  C05   C  CR16  0  -0.279   0.4003  -0.0117   0.5049
 BSB  C06   C  CR6   0  -0.021  -0.9666   0.1587   0.2940
 BSB  C07   C  C     0   0.535  -1.5694   0.1714  -1.0787
 BSB  O08   O  O     0  -0.480  -2.5588   0.8483  -1.3165
 BSB  N09   N  NH1   0  -0.635  -0.9539  -0.6048  -1.9841
 BSB  C10   C  CH2   0  -0.366  -1.3450  -0.7043  -3.3731
 BSB  S11   S  S     0   1.365   0.7315   0.1951   4.5017
 BSB  NP2   N  NC2   0  -0.888   0.9238  -1.4227   4.7631
 BSB  O13   O  OS    0  -0.647  -0.2586   0.7953   5.3839
 BSB  O14   O  OS    0  -0.662   2.0733   0.7568   4.4718
 BSB  C15   C  CR6   0   0.112  -0.2159  -0.3335  -4.3008
 BSB  C16   C  CR16  0  -0.310   0.2602  -1.2446  -5.2362
 BSB  C17   C  CR16  0  -0.240   1.2948  -0.8995  -6.0987
 BSB  C18   C  CR16  0  -0.267   1.8652   0.3628  -6.0289
 BSB  C19   C  CR16  0  -0.241   1.3963   1.2794  -5.0937
 BSB  C20   C  CR16  0  -0.290   0.3640   0.9324  -4.2358
 BSB  H01C  H  HCR6  0   0.277  -2.8680   0.5148   1.2275
 BSB  H02C  H  HCR6  0   0.289  -1.9668   0.5270   3.5094
 BSB  H04C  H  HCR6  0   0.292   1.9843  -0.1149   1.9364
 BSB  H05C  H  HCR6  0   0.275   1.0818  -0.1349  -0.3266
 BSB  H09N  H  HNH1  0   0.412  -0.2035  -1.2057  -1.6827
 BSB  H101  H  HCH2  0   0.269  -1.6825  -1.7210  -3.5852
 BSB  H102  H  HCH2  0   0.273  -2.1974  -0.0445  -3.5299
 BSB  HNP1  H  HNC2  0   0.421   1.6228  -1.6069   5.4765
 BSB  HNP2  H  HNC2  0   0.418   0.0535  -1.8931   4.9896
 BSB  H16C  H  HCR6  0   0.254  -0.1775  -2.2344  -5.2914
 BSB  H17C  H  HCR6  0   0.256   1.6567  -1.6200  -6.8208
 BSB  H18C  H  HCR6  0   0.257   2.6718   0.6334  -6.6981
 BSB  H19C  H  HCR6  0   0.257   1.8345   2.2674  -5.0360
 BSB  H20C  H  HCR6  0   0.251   0.0035   1.6556  -3.5134

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
 BSB  C01  C02   aromatic  1.386  0.020  1.386
 BSB  C01  C06   aromatic  1.391  0.020  1.391
 BSB  C01  H01C  single    0.930  0.020  1.080
 BSB  C02  C03   aromatic  1.386  0.020  1.386
 BSB  C02  H02C  single    0.930  0.020  1.080
 BSB  C03  C04   aromatic  1.388  0.020  1.388
 BSB  C03  S11   single    1.773  0.020  1.773
 BSB  C04  C05   aromatic  1.384  0.020  1.384
 BSB  C04  H04C  single    0.930  0.020  1.080
 BSB  C05  C06   aromatic  1.394  0.020  1.394
 BSB  C05  H05C  single    0.930  0.020  1.080
 BSB  C06  C07   single    1.499  0.020  1.499
 BSB  C07  O08   double    1.222  0.020  1.222
 BSB  C07  N09   single    1.342  0.020  1.342
 BSB  N09  C10   single    1.446  0.020  1.446
 BSB  N09  H09N  single    0.860  0.020  1.020
 BSB  C10  C15   single    1.508  0.020  1.508
 BSB  C10  H101  single    0.970  0.020  1.090
 BSB  C10  H102  single    0.970  0.020  1.090
 BSB  S11  NP2   single    1.650  0.020  1.650
 BSB  S11  O13   double    1.456  0.020  1.456
 BSB  S11  O14   double    1.455  0.020  1.455
 BSB  NP2  HNP1  single    0.890  0.020  1.040
 BSB  NP2  HNP2  single    0.890  0.020  1.040
 BSB  C15  C16   aromatic  1.390  0.020  1.390
 BSB  C15  C20   aromatic  1.394  0.020  1.394
 BSB  C16  C17   aromatic  1.391  0.020  1.391
 BSB  C16  H16C  single    0.930  0.020  1.080
 BSB  C17  C18   aromatic  1.387  0.020  1.387
 BSB  C17  H17C  single    0.930  0.020  1.080
 BSB  C18  C19   aromatic  1.391  0.020  1.391
 BSB  C18  H18C  single    0.930  0.020  1.080
 BSB  C19  C20   aromatic  1.386  0.020  1.386
 BSB  C19  H19C  single    0.930  0.020  1.080
 BSB  C20  H20C  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
 BSB  H01C  C01  C06   120.13  3.000
 BSB  H01C  C01  C02   119.37  3.000
 BSB  C06   C01  C02   120.49  3.000
 BSB  H02C  C02  C03   121.16  3.000
 BSB  H02C  C02  C01   119.81  3.000
 BSB  C03   C02  C01   119.04  3.000
 BSB  S11   C03  C04   118.77  3.000
 BSB  S11   C03  C02   119.85  3.000
 BSB  C04   C03  C02   121.37  3.000
 BSB  H04C  C04  C05   119.72  3.000
 BSB  H04C  C04  C03   121.23  3.000
 BSB  C05   C04  C03   119.05  3.000
 BSB  H05C  C05  C06   121.02  3.000
 BSB  H05C  C05  C04   118.49  3.000
 BSB  C06   C05  C04   120.47  3.000
 BSB  C07   C06  C05   122.28  3.000
 BSB  C07   C06  C01   118.13  3.000
 BSB  C05   C06  C01   119.56  3.000
 BSB  N09   C07  O08   124.08  3.000
 BSB  N09   C07  C06   115.36  3.000
 BSB  O08   C07  C06   120.55  3.000
 BSB  H09N  N09  C10   116.59  3.000
 BSB  H09N  N09  C07   119.00  3.000
 BSB  C10   N09  C07   124.30  3.000
 BSB  H102  C10  H101  107.10  3.000
 BSB  H102  C10  C15   110.39  3.000
 BSB  H101  C10  C15   109.93  3.000
 BSB  H102  C10  N09   107.95  3.000
 BSB  H101  C10  N09   109.52  3.000
 BSB  C15   C10  N09   111.81  3.000
 BSB  O14   S11  O13   118.72  3.000
 BSB  O14   S11  NP2   105.92  3.000
 BSB  O13   S11  NP2   112.80  3.000
 BSB  O14   S11  C03   109.32  3.000
 BSB  O13   S11  C03   107.71  3.000
 BSB  NP2   S11  C03   100.90  3.000
 BSB  HNP2  NP2  HNP1  110.45  3.000
 BSB  HNP2  NP2  S11   112.95  3.000
 BSB  HNP1  NP2  S11   111.67  3.000
 BSB  C20   C15  C16   118.96  3.000
 BSB  C20   C15  C10   120.41  3.000
 BSB  C16   C15  C10   120.63  3.000
 BSB  H16C  C16  C17   119.71  3.000
 BSB  H16C  C16  C15   119.65  3.000
 BSB  C17   C16  C15   120.64  3.000
 BSB  H17C  C17  C18   120.13  3.000
 BSB  H17C  C17  C16   119.83  3.000
 BSB  C18   C17  C16   120.04  3.000
 BSB  H18C  C18  C19   120.14  3.000
 BSB  H18C  C18  C17   120.19  3.000
 BSB  C19   C18  C17   119.66  3.000
 BSB  H19C  C19  C20   119.80  3.000
 BSB  H19C  C19  C18   120.06  3.000
 BSB  C20   C19  C18   120.14  3.000
 BSB  H20C  C20  C19   119.54  3.000
 BSB  H20C  C20  C15   119.91  3.000
 BSB  C19   C20  C15   120.54  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
 BSB  CONST_01  C04   C03  C02  C01    0.00   0.0  0
 BSB  CONST_02  C04   C05  C06  C01    0.00   0.0  0
 BSB  CONST_03  C05   C06  C01  C02    0.00   0.0  0
 BSB  CONST_04  C05   C04  C03  C02    0.00   0.0  0
 BSB  CONST_05  C06   C01  C02  C03    0.00   0.0  0
 BSB  CONST_06  C06   C05  C04  C03    0.00   0.0  0
 BSB  CONST_07  C18   C17  C16  C15    0.00   0.0  0
 BSB  CONST_08  C18   C19  C20  C15    0.00   0.0  0
 BSB  CONST_09  C19   C20  C15  C16    0.00   0.0  0
 BSB  CONST_10  C19   C18  C17  C16    0.00   0.0  0
 BSB  CONST_11  C20   C15  C16  C17    0.00   0.0  0
 BSB  CONST_12  C20   C19  C18  C17    0.00   0.0  0
 BSB  CONST_13  S11   C03  C02  C01  180.00   0.0  0
 BSB  CONST_14  C07   C06  C01  C02  180.00   0.0  0
 BSB  CONST_15  C07   C06  C05  C04  180.00   0.0  0
 BSB  CONST_16  S11   C03  C04  C05  180.00   0.0  0
 BSB  CONST_17  C17   C16  C15  C10  180.00   0.0  0
 BSB  CONST_18  C19   C20  C15  C10  180.00   0.0  0
 BSB  CONST_19  H05C  C05  C06  C01  180.00   0.0  0
 BSB  CONST_20  H04C  C04  C03  C02  180.00   0.0  0
 BSB  CONST_21  H01C  C01  C02  C03  180.00   0.0  0
 BSB  CONST_22  H02C  C02  C03  C04  180.00   0.0  0
 BSB  CONST_23  H17C  C17  C16  C15  180.00   0.0  0
 BSB  CONST_24  H19C  C19  C20  C15  180.00   0.0  0
 BSB  CONST_25  H20C  C20  C15  C16  180.00   0.0  0
 BSB  CONST_26  H18C  C18  C17  C16  180.00   0.0  0
 BSB  CONST_27  H16C  C16  C17  C18  180.00   0.0  0
 BSB  CONST_28  C10   N09  C07  C06  180.00   0.0  0
 BSB  CONST_29  H09N  N09  C07  C06    0.00   0.0  0
 BSB  CONST_30  C10   N09  C07  O08    0.00   0.0  0
 BSB  Var_01    O08   C07  C06  C01   29.58  30.0  2
 BSB  Var_02    NP2   S11  C03  C02  101.68  30.0  2
 BSB  Var_03    C16   C15  C10  N09  120.84  30.0  2
 BSB  Var_04    C15   C10  N09  C07  122.05  30.0  3
 BSB  Var_05    HNP1  NP2  S11  C03  157.09  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
 BSB  plan-1  C01   0.020
 BSB  plan-1  C02   0.020
 BSB  plan-1  C03   0.020
 BSB  plan-1  C04   0.020
 BSB  plan-1  C05   0.020
 BSB  plan-1  C06   0.020
 BSB  plan-1  C07   0.020
 BSB  plan-1  S11   0.020
 BSB  plan-1  H01C  0.020
 BSB  plan-1  H02C  0.020
 BSB  plan-1  H04C  0.020
 BSB  plan-1  H05C  0.020
 BSB  plan-2  C10   0.020
 BSB  plan-2  C15   0.020
 BSB  plan-2  C16   0.020
 BSB  plan-2  C17   0.020
 BSB  plan-2  C18   0.020
 BSB  plan-2  C19   0.020
 BSB  plan-2  C20   0.020
 BSB  plan-2  H16C  0.020
 BSB  plan-2  H17C  0.020
 BSB  plan-2  H18C  0.020
 BSB  plan-2  H19C  0.020
 BSB  plan-2  H20C  0.020
 BSB  plan-3  C06   0.020
 BSB  plan-3  C07   0.020
 BSB  plan-3  O08   0.020
 BSB  plan-3  N09   0.020
 BSB  plan-3  C10   0.020
 BSB  plan-3  H09N  0.020

