# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 29 14:26:22 2022
#   Inital geometry file: a 116 line input string
#   Ligand name: 3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCNc1cc(cc(c1Oc2ccccc2)[S](N)(=O)=O)C(O)=O
#
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
 82U  82U  "3-(butylamino)-4-phenoxy-5-sulfamoylbenzoic acid"  ligand  44  25  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_82U
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
 82U  C6   C  CH2    0  -0.313  115.6999  110.7956  145.5786
 82U  C8   C  CH2    0  -0.425  115.8100  112.8002  143.9952
 82U  C13  C  CR16   0  -0.248  117.9345  109.0473  150.6296
 82U  C15  C  CR16   0  -0.251  115.8544  108.2543  149.7464
 82U  C17  C  C      0   0.408  111.2381  113.4136  146.8761
 82U  N    N  NH1    0  -0.689  115.8247  111.5464  146.8124
 82U  CA   C  C      0   0.384  114.7752  112.0668  147.5152
 82U  C    C  C      0   0.291  114.8687  112.2539  148.9054
 82U  O    O  O2     0  -0.506  116.0220  111.9216  149.5590
 82U  CB   C  C1     0  -0.397  113.5776  112.4549  146.9001
 82U  CG   C  C      0  -0.075  112.5176  112.9977  147.6074
 82U  CD2  C  C1     0  -0.361  112.6347  113.1856  148.9805
 82U  NE1  N  NC2    0  -0.883  114.2300  111.5955  151.9542
 82U  CZ2  C  CH2    0  -0.414  116.3906  111.4495  144.3887
 82U  CZ3  C  CH3    0  -0.655  116.5129  113.4061  142.7884
 82U  C1   C  C      0  -0.286  113.8077  112.8083  149.6138
 82U  C11  C  CR6    0   0.379  116.3141  110.6045  149.7901
 82U  C12  C  CR16   0  -0.330  117.5544  110.3540  150.3651
 82U  C14  C  CR16   0  -0.270  117.0899  107.9889  150.3193
 82U  C16  C  CR16   0  -0.321  115.4563  109.5581  149.4800
 82U  O1   O  OS     0  -0.661  115.1609  113.8834  151.6283
 82U  O2   O  OS     0  -0.649  112.6832  113.6396  151.8137
 82U  O4   O  O      0  -0.581  111.2241  113.2361  145.6441
 82U  O5   O  OC    -1  -0.581  110.3323  113.8924  147.5827
 82U  S1   S  S      0   1.371  113.9607  113.1078  151.3591
 82U  H1   H  HCH2   0   0.240  114.6434  110.6405  145.3551
 82U  H2   H  HCH2   0   0.250  116.1236  109.7995  145.7346
 82U  H3   H  HCH2   0   0.217  115.8782  113.4877  144.8426
 82U  H4   H  HCH2   0   0.214  114.7431  112.6867  143.7782
 82U  H5   H  HCR6   0   0.257  118.9005  108.8584  151.0798
 82U  H6   H  HCR6   0   0.258  115.1836  107.4409  149.5019
 82U  H7   H  HNH1   0   0.386  116.6749  111.3770  147.3220
 82U  H8   H  H      0   0.264  113.4690  112.3485  145.8293
 82U  H9   H  H      0   0.262  111.8165  113.6172  149.5368
 82U  H10  H  HNC2   0   0.416  114.8148  111.6039  152.7826
 82U  H11  H  HNC2   0   0.414  113.3799  111.0635  152.1015
 82U  H12  H  HCH2   0   0.217  116.3214  110.7606  143.5408
 82U  H13  H  HCH2   0   0.215  117.4585  111.5566  144.6062
 82U  H14  H  HCH3   0   0.226  116.0880  114.3743  142.5222
 82U  H15  H  HCH3   0   0.216  117.5763  113.5541  142.9853
 82U  H16  H  HCH3   0   0.215  116.4283  112.7564  141.9154
 82U  H17  H  HCR6   0   0.266  118.2134  111.1789  150.6060
 82U  H18  H  HCR6   0   0.252  117.3904  106.9701  150.5243
 82U  H19  H  HCR6   0   0.276  114.4823  109.7430  149.0460

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
 82U  CZ3  C8   single    1.522  0.020  1.522
 82U  C8   CZ2  single    1.522  0.020  1.522
 82U  CZ2  C6   single    1.523  0.020  1.523
 82U  C6   N    single    1.450  0.020  1.450
 82U  O4   C17  deloc     1.245  0.020  1.245
 82U  N    CA   single    1.366  0.020  1.366
 82U  CB   CA   aromatic  1.401  0.020  1.401
 82U  CB   CG   aromatic  1.385  0.020  1.385
 82U  C17  CG   single    1.531  0.020  1.531
 82U  C17  O5   deloc     1.245  0.020  1.245
 82U  CA   C    aromatic  1.406  0.020  1.406
 82U  CG   CD2  aromatic  1.391  0.020  1.391
 82U  C    O    single    1.367  0.020  1.367
 82U  C    C1   aromatic  1.391  0.020  1.391
 82U  CD2  C1   aromatic  1.385  0.020  1.385
 82U  O    C11  single    1.369  0.020  1.369
 82U  C1   S1   single    1.777  0.020  1.777
 82U  C11  C16  aromatic  1.388  0.020  1.388
 82U  C11  C12  aromatic  1.390  0.020  1.390
 82U  C16  C15  aromatic  1.389  0.020  1.389
 82U  C12  C13  aromatic  1.386  0.020  1.386
 82U  C15  C14  aromatic  1.387  0.020  1.387
 82U  C13  C14  aromatic  1.389  0.020  1.389
 82U  S1   O1   double    1.454  0.020  1.454
 82U  S1   O2   double    1.457  0.020  1.457
 82U  S1   NE1  single    1.647  0.020  1.647
 82U  C6   H1   single    0.970  0.020  1.090
 82U  C6   H2   single    0.970  0.020  1.090
 82U  C8   H3   single    0.970  0.020  1.090
 82U  C8   H4   single    0.970  0.020  1.090
 82U  C13  H5   single    0.930  0.020  1.080
 82U  C15  H6   single    0.930  0.020  1.080
 82U  N    H7   single    0.890  0.020  1.040
 82U  CB   H8   single    0.930  0.020  1.080
 82U  CD2  H9   single    0.930  0.020  1.080
 82U  NE1  H10  single    0.890  0.020  1.040
 82U  NE1  H11  single    0.890  0.020  1.040
 82U  CZ2  H12  single    0.970  0.020  1.090
 82U  CZ2  H13  single    0.970  0.020  1.090
 82U  CZ3  H14  single    0.970  0.020  1.090
 82U  CZ3  H15  single    0.970  0.020  1.090
 82U  CZ3  H16  single    0.970  0.020  1.090
 82U  C12  H17  single    0.930  0.020  1.080
 82U  C14  H18  single    0.930  0.020  1.080
 82U  C16  H19  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
 82U  H2   C6   H1   105.96  3.000
 82U  H2   C6   CZ2  109.07  3.000
 82U  H1   C6   CZ2  109.89  3.000
 82U  H2   C6   N    108.47  3.000
 82U  H1   C6   N    109.35  3.000
 82U  CZ2  C6   N    113.80  3.000
 82U  H4   C8   H3   106.24  3.000
 82U  H4   C8   CZ3  109.52  3.000
 82U  H3   C8   CZ3  109.59  3.000
 82U  H4   C8   CZ2  109.33  3.000
 82U  H3   C8   CZ2  109.50  3.000
 82U  CZ3  C8   CZ2  112.46  3.000
 82U  H5   C13  C14  120.16  3.000
 82U  H5   C13  C12  119.25  3.000
 82U  C14  C13  C12  120.58  3.000
 82U  H6   C15  C16  118.98  3.000
 82U  H6   C15  C14  120.09  3.000
 82U  C16  C15  C14  120.93  3.000
 82U  O5   C17  O4   127.49  3.000
 82U  O5   C17  CG   116.19  3.000
 82U  O4   C17  CG   116.31  3.000
 82U  H7   N    CA   116.94  3.000
 82U  H7   N    C6   114.64  3.000
 82U  CA   N    C6   124.68  3.000
 82U  CB   CA   C    117.01  3.000
 82U  C    CA   N    120.55  3.000
 82U  CB   CA   N    122.43  3.000
 82U  C1   C    O    119.80  3.000
 82U  C1   C    CA   120.39  3.000
 82U  O    C    CA   119.78  3.000
 82U  C11  O    C    119.66  3.000
 82U  H8   CB   CG   117.86  3.000
 82U  H8   CB   CA   119.55  3.000
 82U  CG   CB   CA   122.58  3.000
 82U  CD2  CG   CB   119.51  3.000
 82U  CD2  CG   C17  120.34  3.000
 82U  CB   CG   C17  120.13  3.000
 82U  H9   CD2  C1   121.01  3.000
 82U  H9   CD2  CG   119.93  3.000
 82U  C1   CD2  CG   119.07  3.000
 82U  H11  NE1  H10  111.67  3.000
 82U  H11  NE1  S1   113.41  3.000
 82U  H10  NE1  S1   112.45  3.000
 82U  H13  CZ2  H12  106.08  3.000
 82U  H13  CZ2  C8   109.66  3.000
 82U  H12  CZ2  C8   109.52  3.000
 82U  H13  CZ2  C6   109.21  3.000
 82U  H12  CZ2  C6   107.83  3.000
 82U  C8   CZ2  C6   114.20  3.000
 82U  H16  CZ3  H15  107.48  3.000
 82U  H16  CZ3  H14  107.64  3.000
 82U  H15  CZ3  H14  107.66  3.000
 82U  H16  CZ3  C8   111.18  3.000
 82U  H15  CZ3  C8   111.15  3.000
 82U  H14  CZ3  C8   111.53  3.000
 82U  S1   C1   CD2  118.42  3.000
 82U  S1   C1   C    120.11  3.000
 82U  CD2  C1   C    121.43  3.000
 82U  C16  C11  C12  120.53  3.000
 82U  C12  C11  O    115.71  3.000
 82U  C16  C11  O    123.76  3.000
 82U  H17  C12  C11  119.86  3.000
 82U  H17  C12  C13  120.57  3.000
 82U  C11  C12  C13  119.58  3.000
 82U  H18  C14  C15  120.38  3.000
 82U  H18  C14  C13  120.42  3.000
 82U  C15  C14  C13  119.20  3.000
 82U  H19  C16  C11  121.13  3.000
 82U  H19  C16  C15  119.68  3.000
 82U  C11  C16  C15  119.18  3.000
 82U  O2   S1   O1   118.12  3.000
 82U  O2   S1   C1   107.01  3.000
 82U  O1   S1   C1   110.04  3.000
 82U  O2   S1   NE1  111.46  3.000
 82U  O1   S1   NE1  106.73  3.000
 82U  C1   S1   NE1  102.36  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
 82U  CONST_01  C16  C11  C12  C13     0.00   0.0  0
 82U  CONST_02  C16  C15  C14  C13     0.00   0.0  0
 82U  CONST_03  C12  C11  C16  C15     0.00   0.0  0
 82U  CONST_04  C12  C13  C14  C15     0.00   0.0  0
 82U  CONST_05  CD2  CG   CB   CA      0.00   0.0  0
 82U  CONST_06  CD2  C1   C    CA      0.00   0.0  0
 82U  CONST_07  CG   CB   CA   C       0.00   0.0  0
 82U  CONST_08  CG   CD2  C1   C       0.00   0.0  0
 82U  CONST_09  C1   C    CA   CB      0.00   0.0  0
 82U  CONST_10  C1   CD2  CG   CB      0.00   0.0  0
 82U  CONST_11  C14  C15  C16  C11     0.00   0.0  0
 82U  CONST_12  C14  C13  C12  C11     0.00   0.0  0
 82U  CONST_13  O    C11  C12  C13   180.00   0.0  0
 82U  CONST_14  O    C11  C16  C15   180.00   0.0  0
 82U  CONST_15  CA   CB   CG   C17   180.00   0.0  0
 82U  CONST_16  C1   CD2  CG   C17   180.00   0.0  0
 82U  CONST_17  CG   CB   CA   N     180.00   0.0  0
 82U  CONST_18  C1   C    CA   N     180.00   0.0  0
 82U  CONST_19  S1   C1   C    CA    180.00   0.0  0
 82U  CONST_20  CB   CA   C    O     180.00   0.0  0
 82U  CONST_21  CD2  C1   C    O     180.00   0.0  0
 82U  CONST_22  S1   C1   CD2  CG    180.00   0.0  0
 82U  CONST_23  H6   C15  C14  C13   180.00   0.0  0
 82U  CONST_24  H5   C13  C14  C15   180.00   0.0  0
 82U  CONST_25  H8   CB   CA   C     180.00   0.0  0
 82U  CONST_26  H9   CD2  C1   C     180.00   0.0  0
 82U  CONST_27  H9   CD2  CG   CB    180.00   0.0  0
 82U  CONST_28  H8   CB   CG   CD2   180.00   0.0  0
 82U  CONST_29  H6   C15  C16  C11   180.00   0.0  0
 82U  CONST_30  H5   C13  C12  C11   180.00   0.0  0
 82U  CONST_31  H19  C16  C11  C12   180.00   0.0  0
 82U  CONST_32  H18  C14  C13  C12   180.00   0.0  0
 82U  CONST_33  H19  C16  C15  C14   180.00   0.0  0
 82U  CONST_34  H17  C12  C13  C14   180.00   0.0  0
 82U  CONST_35  H17  C12  C11  C16   180.00   0.0  0
 82U  CONST_36  H18  C14  C15  C16   180.00   0.0  0
 82U  CONST_39  H7   N    CA   C       0.00   0.0  0
 82U  CONST_40  H7   N    CA   CB    180.00   0.0  0
 82U  Var_01    C11  O    C    CA    -75.20  30.0  2
 82U  Var_02    C16  C11  O    C      -4.67  30.0  2
 82U  Var_03    C12  C11  O    C     175.10  30.0  2
 82U  Var_04    C11  O    C    C1    106.52  30.0  2
 82U  Var_05    O1   S1   C1   C      52.52  30.0  2
 82U  Var_06    O2   S1   C1   C    -177.97  30.0  2
 82U  Var_07    NE1  S1   C1   C     -60.66  30.0  2
 82U  Var_08    O4   C17  CG   CB     -0.13  30.0  2
 82U  Var_09    O5   C17  CG   CB    179.98  30.0  2
 82U  Var_10    O4   C17  CG   CD2   178.61  30.0  2
 82U  Var_11    O5   C17  CG   CD2    -1.28  30.0  2
 82U  Var_12    O1   S1   C1   CD2  -125.10  30.0  2
 82U  Var_13    O2   S1   C1   CD2     4.41  30.0  2
 82U  Var_14    NE1  S1   C1   CD2   121.72  30.0  2
 82U  Var_15    CZ2  C6   N    CA    118.33  30.0  2
 82U  Var_16    H1   C6   N    CA     -4.96  30.0  2
 82U  Var_17    H2   C6   N    CA   -120.08  30.0  2
 82U  Var_18    H10  NE1  S1   C1    148.71  30.0  3
 82U  Var_19    H11  NE1  S1   C1    -83.41  30.0  3
 82U  Var_20    CZ3  C8   CZ2  C6   -179.00  30.0  1
 82U  Var_21    N    C6   CZ2  C8    -63.52  30.0  3
 82U  Var_22    H3   C8   CZ2  C6     58.90  30.0  1
 82U  Var_23    H4   C8   CZ2  C6    -57.12  30.0  1
 82U  Var_24    H1   C6   CZ2  C8     59.48  30.0  3
 82U  Var_25    H2   C6   CZ2  C8    175.23  30.0  3
 82U  Var_26    H12  CZ2  C6   N     174.51  30.0  1
 82U  Var_27    H13  CZ2  C6   N      59.66  30.0  1
 82U  Var_28    H14  CZ3  C8   CZ2  -179.78  30.0  3
 82U  Var_29    H15  CZ3  C8   CZ2   -59.63  30.0  3
 82U  Var_30    H16  CZ3  C8   CZ2    60.07  30.0  3
 82U  Var_31    H7   N    C6   CZ2   -84.24  30.0  3
 82U  Var_32    H12  CZ2  C8   CZ3   -57.97  30.0  3
 82U  Var_33    H13  CZ2  C8   CZ3    58.07  30.0  3
 82U  Var_34    H10  NE1  S1   O1     33.10  30.0  3
 82U  Var_35    H11  NE1  S1   O1    160.99  30.0  3
 82U  Var_36    H10  NE1  S1   O2    -97.22  30.0  3
 82U  Var_37    H11  NE1  S1   O2     30.67  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
 82U  plan-1  C17  0.020
 82U  plan-1  N    0.020
 82U  plan-1  CA   0.020
 82U  plan-1  C    0.020
 82U  plan-1  O    0.020
 82U  plan-1  CB   0.020
 82U  plan-1  CG   0.020
 82U  plan-1  CD2  0.020
 82U  plan-1  C1   0.020
 82U  plan-1  S1   0.020
 82U  plan-1  H8   0.020
 82U  plan-1  H9   0.020
 82U  plan-2  C13  0.020
 82U  plan-2  C15  0.020
 82U  plan-2  O    0.020
 82U  plan-2  C11  0.020
 82U  plan-2  C12  0.020
 82U  plan-2  C14  0.020
 82U  plan-2  C16  0.020
 82U  plan-2  H5   0.020
 82U  plan-2  H6   0.020
 82U  plan-2  H17  0.020
 82U  plan-2  H18  0.020
 82U  plan-2  H19  0.020
 82U  plan-3  C6   0.020
 82U  plan-3  N    0.020
 82U  plan-3  CA   0.020
 82U  plan-3  H7   0.020
 82U  plan-4  C17  0.020
 82U  plan-4  CG   0.020
 82U  plan-4  O4   0.020
 82U  plan-4  O5   0.020

