# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 20:40:48 2020
#   Inital geometry file: a 77 line input string
#   Ligand name: 4-butoxybenzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCOc1ccc(cc1)[S](N)(=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
 H1Z  H1Z  4-butoxybenzenesulfonamide  ligand  30  15  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_H1Z
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
 H1Z  C4   C  CR6   0   0.411  -0.9452  -0.4041   0.0165
 H1Z  C5   C  CR16  0  -0.337  -0.0773  -1.5025  -0.0584
 H1Z  C6   C  CR16  0  -0.202   1.2855  -1.3133  -0.0475
 H1Z  C7   C  CR6   0  -0.240   1.8022  -0.0216   0.0415
 H1Z  C8   C  CR16  0  -0.217   0.9548   1.0704   0.1212
 H1Z  C9   C  CR16  0  -0.375  -0.4198   0.8843   0.1074
 H1Z  O2   O  OS    0  -0.656   3.8273   1.5743   0.4590
 H1Z  S    S  S     0   1.359   3.5473   0.2007   0.0595
 H1Z  O1   O  OS    0  -0.672   4.1726  -0.8748   0.8177
 H1Z  N    N  NC2   0  -0.887   3.9285  -0.0980  -1.5225
 H1Z  O    O  O2    0  -0.464  -2.2494  -0.6874  -0.0047
 H1Z  C3   C  CH2   0  -0.178  -3.2029   0.3698   0.0364
 H1Z  C2   C  CH2   0  -0.451  -4.5845  -0.2449  -0.0263
 H1Z  C1   C  CH2   0  -0.431  -5.6770   0.8175  -0.0070
 H1Z  C    C  CH3   0  -0.660  -7.0715   0.2098  -0.0610
 H1Z  H1   H  HCR6  0   0.278  -0.4880  -2.5017  -0.1250
 H1Z  H2   H  HCR6  0   0.285   1.9419  -2.1712  -0.1083
 H1Z  H3   H  HCR6  0   0.285   1.3482   2.0751   0.1948
 H1Z  H4   H  HCR6  0   0.294  -1.0599   1.7528   0.1701
 H1Z  H5   H  HNC2  0   0.413   3.6278   0.6467  -2.1433
 H1Z  H6   H  HNC2  0   0.417   4.9244  -0.2642  -1.6365
 H1Z  H7   H  HCH2  0   0.228  -3.0847   0.9502   0.9584
 H1Z  H8   H  HCH2  0   0.229  -3.0461   1.0514  -0.8073
 H1Z  H9   H  HCH2  0   0.230  -4.6744  -0.8468  -0.9354
 H1Z  H10  H  HCH2  0   0.231  -4.7184  -0.9244   0.8204
 H1Z  H11  H  HCH2  0   0.221  -5.5785   1.4294   0.8946
 H1Z  H12  H  HCH2  0   0.221  -5.5411   1.4975  -0.8529
 H1Z  H13  H  HCH3  0   0.219  -7.2085  -0.3801  -0.9692
 H1Z  H14  H  HCH3  0   0.219  -7.2465  -0.4514   0.7898
 H1Z  H15  H  HCH3  0   0.230  -7.8422   0.9805  -0.0463

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
 H1Z  C2  C3   single    1.513  0.020  1.513
 H1Z  C2  C1   single    1.524  0.020  1.524
 H1Z  C3  O    single    1.424  0.020  1.424
 H1Z  O   C4   single    1.335  0.020  1.335
 H1Z  C   C1   single    1.522  0.020  1.522
 H1Z  C4  C5   aromatic  1.402  0.020  1.402
 H1Z  C4  C9   aromatic  1.394  0.020  1.394
 H1Z  C5  C6   aromatic  1.376  0.020  1.376
 H1Z  C9  C8   aromatic  1.387  0.020  1.387
 H1Z  C6  C7   aromatic  1.394  0.020  1.394
 H1Z  C8  C7   aromatic  1.385  0.020  1.385
 H1Z  C7  S    single    1.759  0.020  1.759
 H1Z  N   S    single    1.654  0.020  1.654
 H1Z  O2  S    double    1.458  0.020  1.458
 H1Z  S   O1   double    1.457  0.020  1.457
 H1Z  C5  H1   single    0.930  0.020  1.080
 H1Z  C6  H2   single    0.930  0.020  1.080
 H1Z  C8  H3   single    0.930  0.020  1.080
 H1Z  C9  H4   single    0.930  0.020  1.080
 H1Z  N   H5   single    0.890  0.020  1.040
 H1Z  N   H6   single    0.890  0.020  1.040
 H1Z  C3  H7   single    0.970  0.020  1.090
 H1Z  C3  H8   single    0.970  0.020  1.090
 H1Z  C2  H9   single    0.970  0.020  1.090
 H1Z  C2  H10  single    0.970  0.020  1.090
 H1Z  C1  H11  single    0.970  0.020  1.090
 H1Z  C1  H12  single    0.970  0.020  1.090
 H1Z  C   H13  single    0.970  0.020  1.090
 H1Z  C   H14  single    0.970  0.020  1.090
 H1Z  C   H15  single    0.970  0.020  1.090

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
 H1Z  O    C4  C9   124.42  3.000
 H1Z  C9   C4  C5   119.61  3.000
 H1Z  O    C4  C5   115.96  3.000
 H1Z  H1   C5  C6   120.21  3.000
 H1Z  H1   C5  C4   119.45  3.000
 H1Z  C6   C5  C4   120.34  3.000
 H1Z  H2   C6  C7   120.90  3.000
 H1Z  H2   C6  C5   119.43  3.000
 H1Z  C7   C6  C5   119.67  3.000
 H1Z  S    C7  C8   120.46  3.000
 H1Z  S    C7  C6   119.04  3.000
 H1Z  C8   C7  C6   120.50  3.000
 H1Z  H3   C8  C9   119.06  3.000
 H1Z  H3   C8  C7   120.93  3.000
 H1Z  C9   C8  C7   120.01  3.000
 H1Z  H4   C9  C8   118.59  3.000
 H1Z  H4   C9  C4   121.55  3.000
 H1Z  C8   C9  C4   119.87  3.000
 H1Z  N    S   O1   105.40  3.000
 H1Z  O1   S   O2   118.07  3.000
 H1Z  N    S   O2   112.82  3.000
 H1Z  O1   S   C7   109.75  3.000
 H1Z  O2   S   C7   108.20  3.000
 H1Z  N    S   C7   101.30  3.000
 H1Z  H6   N   H5   109.98  3.000
 H1Z  H6   N   S    111.26  3.000
 H1Z  H5   N   S    112.59  3.000
 H1Z  C3   O   C4   119.75  3.000
 H1Z  H8   C3  H7   107.63  3.000
 H1Z  H8   C3  C2   110.57  3.000
 H1Z  H7   C3  C2   110.39  3.000
 H1Z  H8   C3  O    110.09  3.000
 H1Z  H7   C3  O    110.19  3.000
 H1Z  C2   C3  O    107.97  3.000
 H1Z  H10  C2  H9   106.94  3.000
 H1Z  H10  C2  C1   109.60  3.000
 H1Z  H9   C2  C1   109.58  3.000
 H1Z  H10  C2  C3   109.39  3.000
 H1Z  H9   C2  C3   109.45  3.000
 H1Z  C1   C2  C3   111.76  3.000
 H1Z  H12  C1  H11  106.17  3.000
 H1Z  H12  C1  C    109.54  3.000
 H1Z  H11  C1  C    109.57  3.000
 H1Z  H12  C1  C2   109.54  3.000
 H1Z  H11  C1  C2   109.62  3.000
 H1Z  C    C1  C2   112.21  3.000
 H1Z  H15  C   H14  107.72  3.000
 H1Z  H15  C   H13  107.73  3.000
 H1Z  H14  C   H13  107.52  3.000
 H1Z  H15  C   C1   111.40  3.000
 H1Z  H14  C   C1   111.16  3.000
 H1Z  H13  C   C1   111.12  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
 H1Z  CONST_01  C7   C6  C5  C4     0.00   0.0  0
 H1Z  CONST_02  C7   C8  C9  C4     0.00   0.0  0
 H1Z  CONST_03  C8   C9  C4  C5     0.00   0.0  0
 H1Z  CONST_04  C8   C7  C6  C5     0.00   0.0  0
 H1Z  CONST_05  C9   C4  C5  C6     0.00   0.0  0
 H1Z  CONST_06  C9   C8  C7  C6     0.00   0.0  0
 H1Z  CONST_07  S    C7  C6  C5   180.00   0.0  0
 H1Z  CONST_08  O    C4  C5  C6   180.00   0.0  0
 H1Z  CONST_09  O    C4  C9  C8   180.00   0.0  0
 H1Z  CONST_10  S    C7  C8  C9   180.00   0.0  0
 H1Z  CONST_11  H2   C6  C5  C4   180.00   0.0  0
 H1Z  CONST_12  H3   C8  C9  C4   180.00   0.0  0
 H1Z  CONST_13  H4   C9  C4  C5   180.00   0.0  0
 H1Z  CONST_14  H1   C5  C6  C7   180.00   0.0  0
 H1Z  Var_01    N    S   C7  C6    73.88  30.0  2
 H1Z  Var_02    C2   C3  O   C4   178.96  30.0  1
 H1Z  Var_03    H5   N   S   C7    71.81  30.0  3
 H1Z  Var_04    C1   C2  C3  O   -179.22  30.0  1
 H1Z  Var_05    C    C1  C2  C3  -179.65  30.0  3
 H1Z  Var_06    H13  C   C1  C2   -59.87  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
 H1Z  plan-1  C4  0.020
 H1Z  plan-1  C5  0.020
 H1Z  plan-1  C6  0.020
 H1Z  plan-1  C7  0.020
 H1Z  plan-1  C8  0.020
 H1Z  plan-1  C9  0.020
 H1Z  plan-1  S   0.020
 H1Z  plan-1  O   0.020
 H1Z  plan-1  H1  0.020
 H1Z  plan-1  H2  0.020
 H1Z  plan-1  H3  0.020
 H1Z  plan-1  H4  0.020

