# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 02:26:53 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: N-(4-sulfamoylphenyl)-2-(thiophen-2-yl)acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[S](=O)(=O)c1ccc(NC(=O)Cc2sccc2)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
 5UN  5UN  N-(4-sulfamoylphenyl)-2-(thiophen-2-yl)acetamide  ligand  31  19  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_5UN
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
 5UN  C01   C  CR6   0  -0.229  -3.2978  -0.1243  -0.0011
 5UN  N01   N  NC2   0  -0.879  -5.5571   0.2732  -1.5400
 5UN  O01   O  OS    0  -0.660  -5.7241  -0.7857   0.6942
 5UN  S01   S  S     0   1.363  -5.0169   0.2864   0.0130
 5UN  C02   C  CR16  0  -0.220  -2.3450   0.8801  -0.0812
 5UN  O02   O  OS    0  -0.658  -5.1442   1.6576   0.4779
 5UN  C03   C  CR16  0  -0.304  -0.9960   0.5677  -0.1015
 5UN  C04   C  CR6   0   0.397  -0.5906  -0.7680  -0.0376
 5UN  C05   C  CR16  0  -0.337  -1.5642  -1.7707   0.0402
 5UN  C06   C  CR16  0  -0.220  -2.9068  -1.4566   0.0608
 5UN  N07   N  NH1   0  -0.750   0.7351  -1.1855  -0.0292
 5UN  C08   C  C     0   0.567   1.8738  -0.4457  -0.1338
 5UN  O08   O  O     0  -0.441   1.8953   0.7602  -0.2561
 5UN  C09   C  CH2   0  -0.683   3.1347  -1.2968  -0.1103
 5UN  C10   C  CR5   0  -0.123   4.3693  -0.5107   0.1594
 5UN  C11   C  CR15  0  -0.230   5.1337  -0.5284   1.2880
 5UN  C12   C  CR15  0  -0.185   6.2511   0.3483   1.2194
 5UN  C13   C  CR15  0  -0.471   6.3158   1.0165   0.0358
 5UN  S14   S  S2    0   0.213   5.0171   0.5875  -0.9967
 5UN  HN01  H  HNC2  0   0.416  -5.5294  -0.6422  -1.9745
 5UN  HN0A  H  HNC2  0   0.416  -5.1222   0.9718  -2.1319
 5UN  H02   H  HCR6  0   0.285  -2.6371   1.9209  -0.1192
 5UN  H03   H  HCR6  0   0.295  -0.2766   1.3665  -0.1553
 5UN  H05   H  HCR6  0   0.285  -1.2643  -2.8100   0.0929
 5UN  H06   H  HCR6  0   0.287  -3.6348  -2.2531   0.1303
 5UN  HN07  H  HNH1  0   0.426   0.8632  -2.1826   0.0635
 5UN  H09   H  HCH2  0   0.303   3.0400  -2.0775   0.6481
 5UN  H09A  H  HCH2  0   0.316   3.1973  -1.8187  -1.0716
 5UN  H11   H  HCR5  0   0.263   4.9064  -1.1535   2.1409
 5UN  H12   H  HCR5  0   0.266   6.9709   0.4733   2.0154
 5UN  H13   H  HCR5  0   0.293   7.0522   1.7380  -0.2830

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
 5UN  C06  C01   aromatic  1.390  0.020  1.390
 5UN  C02  C01   aromatic  1.387  0.020  1.387
 5UN  C01  S01   single    1.768  0.020  1.768
 5UN  N01  S01   single    1.644  0.020  1.644
 5UN  N01  HN01  single    0.890  0.020  1.040
 5UN  N01  HN0A  single    0.890  0.020  1.040
 5UN  S01  O01   double    1.454  0.020  1.454
 5UN  O02  S01   double    1.453  0.020  1.453
 5UN  C03  C02   aromatic  1.385  0.020  1.385
 5UN  C02  H02   single    0.930  0.020  1.080
 5UN  C04  C03   aromatic  1.397  0.020  1.397
 5UN  C03  H03   single    0.930  0.020  1.080
 5UN  N07  C04   single    1.390  0.020  1.390
 5UN  C04  C05   aromatic  1.400  0.020  1.400
 5UN  C05  C06   aromatic  1.379  0.020  1.379
 5UN  C05  H05   single    0.930  0.020  1.080
 5UN  C06  H06   single    0.930  0.020  1.080
 5UN  C08  N07   single    1.362  0.020  1.362
 5UN  N07  HN07  single    0.860  0.020  1.020
 5UN  C09  C08   single    1.521  0.020  1.521
 5UN  C08  O08   double    1.212  0.020  1.212
 5UN  C09  C10   single    1.488  0.020  1.488
 5UN  C09  H09   single    0.970  0.020  1.090
 5UN  C09  H09A  single    0.970  0.020  1.090
 5UN  C11  C10   aromatic  1.363  0.020  1.363
 5UN  C10  S14   aromatic  1.721  0.020  1.721
 5UN  C11  C12   aromatic  1.422  0.020  1.422
 5UN  C11  H11   single    0.930  0.020  1.080
 5UN  C12  C13   aromatic  1.361  0.020  1.361
 5UN  C12  H12   single    0.930  0.020  1.080
 5UN  S14  C13   aromatic  1.714  0.020  1.714
 5UN  C13  H13   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
 5UN  C06   C01  C02   120.24  3.000
 5UN  C02   C01  S01   120.02  3.000
 5UN  C06   C01  S01   119.74  3.000
 5UN  HN0A  N01  HN01  111.12  3.000
 5UN  HN0A  N01  S01   113.90  3.000
 5UN  HN01  N01  S01   113.78  3.000
 5UN  O02   S01  O01   120.21  3.000
 5UN  O02   S01  N01   106.32  3.000
 5UN  O01   S01  N01   106.07  3.000
 5UN  O02   S01  C01   107.88  3.000
 5UN  O01   S01  C01   107.78  3.000
 5UN  N01   S01  C01   108.07  3.000
 5UN  H02   C02  C03   118.66  3.000
 5UN  H02   C02  C01   120.89  3.000
 5UN  C03   C02  C01   120.45  3.000
 5UN  H03   C03  C04   121.19  3.000
 5UN  H03   C03  C02   118.97  3.000
 5UN  C04   C03  C02   119.84  3.000
 5UN  N07   C04  C05   116.61  3.000
 5UN  C05   C04  C03   119.05  3.000
 5UN  N07   C04  C03   124.34  3.000
 5UN  H05   C05  C06   119.17  3.000
 5UN  H05   C05  C04   119.84  3.000
 5UN  C06   C05  C04   120.99  3.000
 5UN  H06   C06  C05   119.25  3.000
 5UN  H06   C06  C01   121.30  3.000
 5UN  C05   C06  C01   119.44  3.000
 5UN  HN07  N07  C08   115.94  3.000
 5UN  HN07  N07  C04   114.73  3.000
 5UN  C08   N07  C04   129.33  3.000
 5UN  C09   C08  O08   122.91  3.000
 5UN  O08   C08  N07   124.26  3.000
 5UN  C09   C08  N07   112.82  3.000
 5UN  H09A  C09  H09   105.88  3.000
 5UN  H09A  C09  C10   111.29  3.000
 5UN  H09   C09  C10   108.88  3.000
 5UN  H09A  C09  C08   107.48  3.000
 5UN  H09   C09  C08   109.80  3.000
 5UN  C10   C09  C08   113.25  3.000
 5UN  S14   C10  C11   110.69  3.000
 5UN  S14   C10  C09   121.84  3.000
 5UN  C11   C10  C09   127.46  3.000
 5UN  H11   C11  C12   124.02  3.000
 5UN  H11   C11  C10   122.86  3.000
 5UN  C12   C11  C10   113.12  3.000
 5UN  H12   C12  C13   123.53  3.000
 5UN  H12   C12  C11   124.01  3.000
 5UN  C13   C12  C11   112.46  3.000
 5UN  H13   C13  S14   120.43  3.000
 5UN  H13   C13  C12   128.15  3.000
 5UN  S14   C13  C12   111.42  3.000
 5UN  C13   S14  C10    92.31  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
 5UN  CONST_01  C04   C05  C06  C01     0.00   0.0  0
 5UN  CONST_02  C04   C03  C02  C01     0.00   0.0  0
 5UN  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 5UN  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 5UN  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 5UN  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 5UN  CONST_07  C13   C12  C11  C10     0.00   0.0  0
 5UN  CONST_08  C12   C13  S14  C10     0.00   0.0  0
 5UN  CONST_09  C13   S14  C10  C11     0.00   0.0  0
 5UN  CONST_10  S14   C13  C12  C11     0.00   0.0  0
 5UN  CONST_11  S14   C10  C11  C12     0.00   0.0  0
 5UN  CONST_12  C05   C06  C01  S01   180.00   0.0  0
 5UN  CONST_13  C03   C02  C01  S01   180.00   0.0  0
 5UN  CONST_14  N07   C04  C03  C02   180.00   0.0  0
 5UN  CONST_15  N07   C04  C05  C06   180.00   0.0  0
 5UN  CONST_16  C12   C11  C10  C09   180.00   0.0  0
 5UN  CONST_17  C13   S14  C10  C09   180.00   0.0  0
 5UN  CONST_18  H05   C05  C06  C01   180.00   0.0  0
 5UN  CONST_19  H03   C03  C02  C01   180.00   0.0  0
 5UN  CONST_20  H06   C06  C01  C02   180.00   0.0  0
 5UN  CONST_21  H02   C02  C03  C04   180.00   0.0  0
 5UN  CONST_22  H12   C12  C11  C10   180.00   0.0  0
 5UN  CONST_23  H13   C13  S14  C10   180.00   0.0  0
 5UN  CONST_24  H11   C11  C12  C13   180.00   0.0  0
 5UN  CONST_25  C08   N07  C04  C03     0.00   0.0  0
 5UN  CONST_26  C08   N07  C04  C05   180.00   0.0  0
 5UN  CONST_27  HN07  N07  C04  C03   180.00   0.0  0
 5UN  CONST_28  C09   C08  N07  C04   180.00   0.0  0
 5UN  CONST_29  O08   C08  N07  C04     0.00   0.0  0
 5UN  Var_01    C06   C01  S01  N01   -88.12  30.0  1
 5UN  Var_02    C11   C10  C09  C08   109.60  30.0  2
 5UN  Var_03    C10   C09  C08  N07  -163.86  30.0  1
 5UN  Var_04    HN01  N01  S01  C01    65.21  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
 5UN  plan-1  C09   0.020
 5UN  plan-1  C10   0.020
 5UN  plan-1  C11   0.020
 5UN  plan-1  C12   0.020
 5UN  plan-1  C13   0.020
 5UN  plan-1  S14   0.020
 5UN  plan-1  H11   0.020
 5UN  plan-1  H12   0.020
 5UN  plan-1  H13   0.020
 5UN  plan-2  C01   0.020
 5UN  plan-2  S01   0.020
 5UN  plan-2  C02   0.020
 5UN  plan-2  C03   0.020
 5UN  plan-2  C04   0.020
 5UN  plan-2  C05   0.020
 5UN  plan-2  C06   0.020
 5UN  plan-2  N07   0.020
 5UN  plan-2  H02   0.020
 5UN  plan-2  H03   0.020
 5UN  plan-2  H05   0.020
 5UN  plan-2  H06   0.020
 5UN  plan-3  C04   0.020
 5UN  plan-3  N07   0.020
 5UN  plan-3  C08   0.020
 5UN  plan-3  O08   0.020
 5UN  plan-3  C09   0.020
 5UN  plan-3  HN07  0.020

