# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 04:23:51 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: N-(2-fluoro-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)c(F)c1
#
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
 5UM  5UM  N-(2-fluoro-4-sulfamoylphenyl)-2-(thiophen-2-yl)acetamide  ligand  31  20  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5UM
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
 5UM  C01   C  CR6   0  -0.220  -3.1589  -0.1236   0.0980
 5UM  F01   F  F     0  -0.308  -1.0835   2.8044  -0.0470
 5UM  N01   N  NC2   0  -0.886  -5.0707  -1.1338  -1.4110
 5UM  O01   O  OS    0  -0.663  -5.0649  -1.7085   1.0016
 5UM  S01   S  S     0   1.365  -4.8689  -0.5631   0.1260
 5UM  C02   C  CR16  0  -0.386  -2.7959   1.2139   0.0331
 5UM  O02   O  OS    0  -0.649  -5.6332   0.6489   0.3893
 5UM  C03   C  CR6   0   0.494  -1.4573   1.5169   0.0158
 5UM  C04   C  CR6   0   0.243  -0.4508   0.5478   0.0637
 5UM  C05   C  CR16  0  -0.304  -0.8525  -0.7888   0.1338
 5UM  C06   C  CR16  0  -0.215  -2.1965  -1.1189   0.1510
 5UM  N07   N  NH1   0  -0.748   0.8620   0.9898   0.0339
 5UM  C08   C  C     0   0.574   2.0097   0.2545   0.1008
 5UM  O08   O  O     0  -0.435   2.0404  -0.9528   0.1871
 5UM  C09   C  CH2   0  -0.688   3.2591   1.1207   0.0760
 5UM  C10   C  CR5   0  -0.123   4.5069   0.3473  -0.1665
 5UM  C11   C  CR15  0  -0.230   5.2755   0.3433  -1.2921
 5UM  C12   C  CR15  0  -0.185   6.4060  -0.5135  -1.1928
 5UM  C13   C  CR15  0  -0.470   6.4750  -1.1461   0.0100
 5UM  S14   S  S2    0   0.213   5.1653  -0.7070   1.0241
 5UM  HN01  H  HNC2  0   0.420  -5.9348  -1.6618  -1.4973
 5UM  HN0A  H  HNC2  0   0.416  -5.0418  -0.3974  -2.1088
 5UM  H02   H  HCR6  0   0.309  -3.5270   2.0102  -0.0027
 5UM  H05   H  HCR6  0   0.307  -0.1197  -1.5757   0.1748
 5UM  H06   H  HCR6  0   0.291  -2.4767  -2.1619   0.2060
 5UM  HN07  H  HNH1  0   0.429   0.9851   1.9887  -0.0400
 5UM  H09   H  HCH2  0   0.308   3.1585   1.8846  -0.6986
 5UM  H09A  H  HCH2  0   0.317   3.3050   1.6628   1.0270
 5UM  H11   H  HCR5  0   0.263   5.0429   0.9395  -2.1640
 5UM  H12   H  HCR5  0   0.266   7.1314  -0.6504  -1.9816
 5UM  H13   H  HCR5  0   0.294   7.2208  -1.8468   0.3525

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
 5UM  C02  C01   aromatic  1.387  0.020  1.387
 5UM  C06  C01   aromatic  1.386  0.020  1.386
 5UM  C01  S01   single    1.766  0.020  1.766
 5UM  F01  C03   single    1.342  0.020  1.342
 5UM  N01  S01   single    1.652  0.020  1.652
 5UM  N01  HN01  single    0.890  0.020  1.040
 5UM  N01  HN0A  single    0.890  0.020  1.040
 5UM  S01  O01   double    1.455  0.020  1.455
 5UM  O02  S01   double    1.457  0.020  1.457
 5UM  C03  C02   aromatic  1.373  0.020  1.373
 5UM  C02  H02   single    0.930  0.020  1.080
 5UM  C04  C03   aromatic  1.398  0.020  1.398
 5UM  N07  C04   single    1.386  0.020  1.386
 5UM  C04  C05   aromatic  1.397  0.020  1.397
 5UM  C05  C06   aromatic  1.384  0.020  1.384
 5UM  C05  H05   single    0.930  0.020  1.080
 5UM  C06  H06   single    0.930  0.020  1.080
 5UM  C08  N07   single    1.365  0.020  1.365
 5UM  N07  HN07  single    0.860  0.020  1.020
 5UM  C09  C08   single    1.520  0.020  1.520
 5UM  C08  O08   double    1.211  0.020  1.211
 5UM  C09  C10   single    1.488  0.020  1.488
 5UM  C09  H09   single    0.970  0.020  1.090
 5UM  C09  H09A  single    0.970  0.020  1.090
 5UM  C11  C10   aromatic  1.363  0.020  1.363
 5UM  C10  S14   aromatic  1.721  0.020  1.721
 5UM  C11  C12   aromatic  1.422  0.020  1.422
 5UM  C11  H11   single    0.930  0.020  1.080
 5UM  C12  C13   aromatic  1.361  0.020  1.361
 5UM  C12  H12   single    0.930  0.020  1.080
 5UM  S14  C13   aromatic  1.714  0.020  1.714
 5UM  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
 5UM  C06   C01  C02   120.83  3.000
 5UM  C06   C01  S01   119.56  3.000
 5UM  C02   C01  S01   119.61  3.000
 5UM  HN0A  N01  HN01  110.05  3.000
 5UM  HN0A  N01  S01   112.67  3.000
 5UM  HN01  N01  S01   111.25  3.000
 5UM  O02   S01  O01   118.39  3.000
 5UM  O02   S01  N01   113.05  3.000
 5UM  O01   S01  N01   105.75  3.000
 5UM  O02   S01  C01   107.69  3.000
 5UM  O01   S01  C01   109.63  3.000
 5UM  N01   S01  C01   100.93  3.000
 5UM  H02   C02  C03   119.76  3.000
 5UM  H02   C02  C01   122.30  3.000
 5UM  C03   C02  C01   117.94  3.000
 5UM  C04   C03  C02   123.27  3.000
 5UM  C04   C03  F01   117.78  3.000
 5UM  C02   C03  F01   118.94  3.000
 5UM  N07   C04  C05   125.35  3.000
 5UM  C05   C04  C03   117.25  3.000
 5UM  N07   C04  C03   117.40  3.000
 5UM  H05   C05  C06   119.10  3.000
 5UM  H05   C05  C04   120.37  3.000
 5UM  C06   C05  C04   120.52  3.000
 5UM  H06   C06  C05   118.84  3.000
 5UM  H06   C06  C01   120.98  3.000
 5UM  C05   C06  C01   120.18  3.000
 5UM  HN07  N07  C08   115.74  3.000
 5UM  HN07  N07  C04   115.65  3.000
 5UM  C08   N07  C04   128.60  3.000
 5UM  C09   C08  O08   123.26  3.000
 5UM  O08   C08  N07   124.20  3.000
 5UM  C09   C08  N07   112.54  3.000
 5UM  H09A  C09  H09   105.86  3.000
 5UM  H09A  C09  C10   111.32  3.000
 5UM  H09   C09  C10   108.97  3.000
 5UM  H09A  C09  C08   107.59  3.000
 5UM  H09   C09  C08   109.52  3.000
 5UM  C10   C09  C08   113.31  3.000
 5UM  S14   C10  C11   110.72  3.000
 5UM  S14   C10  C09   121.77  3.000
 5UM  C11   C10  C09   127.52  3.000
 5UM  H11   C11  C12   124.02  3.000
 5UM  H11   C11  C10   122.88  3.000
 5UM  C12   C11  C10   113.10  3.000
 5UM  H12   C12  C13   123.53  3.000
 5UM  H12   C12  C11   124.00  3.000
 5UM  C13   C12  C11   112.47  3.000
 5UM  H13   C13  S14   120.45  3.000
 5UM  H13   C13  C12   128.13  3.000
 5UM  S14   C13  C12   111.42  3.000
 5UM  C13   S14  C10    92.29  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
 5UM  CONST_01  C04   C03  C02  C01     0.00   0.0  0
 5UM  CONST_02  C04   C05  C06  C01     0.00   0.0  0
 5UM  CONST_03  C05   C06  C01  C02     0.00   0.0  0
 5UM  CONST_04  C05   C04  C03  C02     0.00   0.0  0
 5UM  CONST_05  C06   C01  C02  C03     0.00   0.0  0
 5UM  CONST_06  C06   C05  C04  C03     0.00   0.0  0
 5UM  CONST_07  C13   C12  C11  C10     0.00   0.0  0
 5UM  CONST_08  C12   C13  S14  C10     0.00   0.0  0
 5UM  CONST_09  C13   S14  C10  C11     0.00   0.0  0
 5UM  CONST_10  S14   C13  C12  C11     0.00   0.0  0
 5UM  CONST_11  S14   C10  C11  C12     0.00   0.0  0
 5UM  CONST_12  F01   C03  C02  C01   180.00   0.0  0
 5UM  CONST_13  C05   C04  C03  F01   180.00   0.0  0
 5UM  CONST_14  C03   C02  C01  S01   180.00   0.0  0
 5UM  CONST_15  C05   C06  C01  S01   180.00   0.0  0
 5UM  CONST_16  N07   C04  C03  C02   180.00   0.0  0
 5UM  CONST_17  N07   C04  C05  C06   180.00   0.0  0
 5UM  CONST_18  C12   C11  C10  C09   180.00   0.0  0
 5UM  CONST_19  C13   S14  C10  C09   180.00   0.0  0
 5UM  CONST_20  H05   C05  C06  C01   180.00   0.0  0
 5UM  CONST_21  H06   C06  C01  C02   180.00   0.0  0
 5UM  CONST_22  H02   C02  C03  C04   180.00   0.0  0
 5UM  CONST_23  H12   C12  C11  C10   180.00   0.0  0
 5UM  CONST_24  H13   C13  S14  C10   180.00   0.0  0
 5UM  CONST_25  H11   C11  C12  C13   180.00   0.0  0
 5UM  CONST_26  C08   N07  C04  C03   180.00   0.0  0
 5UM  CONST_27  C08   N07  C04  C05     0.00   0.0  0
 5UM  CONST_28  HN07  N07  C04  C03     0.00   0.0  0
 5UM  CONST_29  C09   C08  N07  C04   180.00   0.0  0
 5UM  CONST_30  O08   C08  N07  C04     0.00   0.0  0
 5UM  Var_01    C02   C01  S01  N01   105.48  30.0  2
 5UM  Var_02    C11   C10  C09  C08   108.75  30.0  2
 5UM  Var_03    C10   C09  C08  N07  -166.75  30.0  1
 5UM  Var_04    HN01  N01  S01  C01   164.68  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
 5UM  plan-1  C09   0.020
 5UM  plan-1  C10   0.020
 5UM  plan-1  C11   0.020
 5UM  plan-1  C12   0.020
 5UM  plan-1  C13   0.020
 5UM  plan-1  S14   0.020
 5UM  plan-1  H11   0.020
 5UM  plan-1  H12   0.020
 5UM  plan-1  H13   0.020
 5UM  plan-2  C01   0.020
 5UM  plan-2  F01   0.020
 5UM  plan-2  S01   0.020
 5UM  plan-2  C02   0.020
 5UM  plan-2  C03   0.020
 5UM  plan-2  C04   0.020
 5UM  plan-2  C05   0.020
 5UM  plan-2  C06   0.020
 5UM  plan-2  N07   0.020
 5UM  plan-2  H02   0.020
 5UM  plan-2  H05   0.020
 5UM  plan-2  H06   0.020
 5UM  plan-3  C04   0.020
 5UM  plan-3  N07   0.020
 5UM  plan-3  C08   0.020
 5UM  plan-3  O08   0.020
 5UM  plan-3  C09   0.020
 5UM  plan-3  HN07  0.020

