# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:33:15 2022
#   Inital geometry file: a 81 line input string
#   Ligand name: 4-(4-aminobutoxy)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCCCCOc1ccc(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
 3O5  3O5  4-(4-aminobutoxy)benzenesulfonamide  ligand  32  16  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_3O5
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
 3O5  CAE  C  CR16  0  -0.374  -0.0463   0.7862   0.1086
 3O5  CAG  C  CR16  0  -0.217  -1.4130   1.0247   0.1133
 3O5  CAO  C  CR6   0  -0.239  -2.3010  -0.0343   0.0313
 3O5  SAP  S  S     0   1.359  -4.0368   0.2535   0.0408
 3O5  OAC  O  OS    0  -0.671  -4.7028  -0.7836   0.8171
 3O5  OAD  O  OS    0  -0.656  -4.2636   1.6442   0.4141
 3O5  NAA  N  NC2   0  -0.887  -4.4263  -0.0587  -1.5361
 3O5  CAH  C  CR16  0  -0.201  -1.8336  -1.3450  -0.0513
 3O5  CAF  C  CR16  0  -0.338  -0.4789  -1.5862  -0.0533
 3O5  CAN  C  CR6   0   0.411   0.4299  -0.5217   0.0244
 3O5  OAM  O  O2    0  -0.464   1.7227  -0.8544   0.0126
 3O5  CAL  C  CH2   0  -0.176   2.7142   0.1675   0.0466
 3O5  CAK  C  CH2   0  -0.462   4.0723  -0.4965  -0.0210
 3O5  CAJ  C  CH2   0  -0.438   5.1976   0.5305  -0.0053
 3O5  CAI  C  CH2   0  -0.271   6.5699  -0.1230  -0.0660
 3O5  NAB  N  NH2   0  -0.800   7.6247   0.8800  -0.0534
 3O5  H1   H  HCR6  0   0.294   0.6249   1.6306   0.1720
 3O5  H2   H  HCR6  0   0.285  -1.7682   2.0438   0.1824
 3O5  H3   H  HNC2  0   0.417  -5.4248  -0.2100  -1.6471
 3O5  H4   H  HNC2  0   0.413  -4.1119   0.6704  -2.1686
 3O5  H5   H  HCR6  0   0.285  -2.5217  -2.1773  -0.1149
 3O5  H6   H  HCR6  0   0.278  -0.1062  -2.6005  -0.1162
 3O5  H7   H  HCH2  0   0.229   2.5783   0.8519  -0.7982
 3O5  H8   H  HCH2  0   0.229   2.6220   0.7537   0.9678
 3O5  H9   H  HCH2  0   0.233   4.1845  -1.1802   0.8252
 3O5  H10  H  HCH2  0   0.233   4.1374  -1.0999  -0.9311
 3O5  H11  H  HCH2  0   0.222   5.0908   1.2174  -0.8499
 3O5  H12  H  HCH2  0   0.190   6.6502  -0.8547   0.7514
 3O5  H13  H  HNH2  0   0.337   7.6266   1.3465   0.8458
 3O5  H14  H  HNH2  0   0.346   8.5244   0.4214  -0.1198
 3O5  H15  H  HCH2  0   0.220   5.1268   1.1397   0.9028
 3O5  H16  H  HCH2  0   0.214   6.6501  -0.6944  -0.9951

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
 3O5  CAK  CAL  single    1.513  0.020  1.513
 3O5  CAK  CAJ  single    1.524  0.020  1.524
 3O5  CAL  OAM  single    1.424  0.020  1.424
 3O5  CAI  CAJ  single    1.521  0.020  1.521
 3O5  CAI  NAB  single    1.456  0.020  1.456
 3O5  OAM  CAN  single    1.335  0.020  1.335
 3O5  CAN  CAF  aromatic  1.402  0.020  1.402
 3O5  CAN  CAE  aromatic  1.394  0.020  1.394
 3O5  CAF  CAH  aromatic  1.376  0.020  1.376
 3O5  CAE  CAG  aromatic  1.387  0.020  1.387
 3O5  CAH  CAO  aromatic  1.394  0.020  1.394
 3O5  CAG  CAO  aromatic  1.384  0.020  1.384
 3O5  CAO  SAP  single    1.760  0.020  1.760
 3O5  NAA  SAP  single    1.654  0.020  1.654
 3O5  OAD  SAP  double    1.458  0.020  1.458
 3O5  SAP  OAC  double    1.457  0.020  1.457
 3O5  CAE  H1   single    0.930  0.020  1.080
 3O5  CAG  H2   single    0.930  0.020  1.080
 3O5  NAA  H3   single    0.890  0.020  1.040
 3O5  NAA  H4   single    0.890  0.020  1.040
 3O5  CAH  H5   single    0.930  0.020  1.080
 3O5  CAF  H6   single    0.930  0.020  1.080
 3O5  CAL  H7   single    0.970  0.020  1.090
 3O5  CAL  H8   single    0.970  0.020  1.090
 3O5  CAK  H9   single    0.970  0.020  1.090
 3O5  CAK  H10  single    0.970  0.020  1.090
 3O5  CAJ  H11  single    0.970  0.020  1.090
 3O5  CAI  H12  single    0.970  0.020  1.090
 3O5  NAB  H13  single    0.890  0.020  1.040
 3O5  NAB  H14  single    0.890  0.020  1.040
 3O5  CAJ  H15  single    0.970  0.020  1.090
 3O5  CAI  H16  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
 3O5  H1   CAE  CAN  121.63  3.000
 3O5  H1   CAE  CAG  118.51  3.000
 3O5  CAN  CAE  CAG  119.86  3.000
 3O5  H2   CAG  CAO  120.93  3.000
 3O5  H2   CAG  CAE  119.06  3.000
 3O5  CAO  CAG  CAE  120.01  3.000
 3O5  CAH  CAO  SAP  119.00  3.000
 3O5  SAP  CAO  CAG  120.48  3.000
 3O5  CAH  CAO  CAG  120.51  3.000
 3O5  NAA  SAP  OAD  112.80  3.000
 3O5  OAD  SAP  OAC  118.14  3.000
 3O5  NAA  SAP  OAC  105.42  3.000
 3O5  OAC  SAP  CAO  109.72  3.000
 3O5  OAD  SAP  CAO  108.12  3.000
 3O5  NAA  SAP  CAO  101.32  3.000
 3O5  H4   NAA  H3   110.08  3.000
 3O5  H4   NAA  SAP  112.67  3.000
 3O5  H3   NAA  SAP  111.33  3.000
 3O5  H5   CAH  CAF  119.43  3.000
 3O5  H5   CAH  CAO  120.91  3.000
 3O5  CAF  CAH  CAO  119.67  3.000
 3O5  H6   CAF  CAN  119.44  3.000
 3O5  H6   CAF  CAH  120.22  3.000
 3O5  CAN  CAF  CAH  120.34  3.000
 3O5  OAM  CAN  CAF  115.98  3.000
 3O5  CAF  CAN  CAE  119.62  3.000
 3O5  OAM  CAN  CAE  124.40  3.000
 3O5  CAL  OAM  CAN  119.68  3.000
 3O5  H8   CAL  H7   107.67  3.000
 3O5  H8   CAL  CAK  110.35  3.000
 3O5  H7   CAL  CAK  110.54  3.000
 3O5  H8   CAL  OAM  110.21  3.000
 3O5  H7   CAL  OAM  110.09  3.000
 3O5  CAK  CAL  OAM  107.99  3.000
 3O5  H10  CAK  H9   107.02  3.000
 3O5  H10  CAK  CAJ  109.66  3.000
 3O5  H9   CAK  CAJ  109.73  3.000
 3O5  H10  CAK  CAL  109.43  3.000
 3O5  H9   CAK  CAL  109.38  3.000
 3O5  CAJ  CAK  CAL  111.51  3.000
 3O5  H15  CAJ  H11  106.53  3.000
 3O5  H15  CAJ  CAI  109.28  3.000
 3O5  H11  CAJ  CAI  109.09  3.000
 3O5  H15  CAJ  CAK  109.61  3.000
 3O5  H11  CAJ  CAK  110.07  3.000
 3O5  CAI  CAJ  CAK  112.10  3.000
 3O5  H16  CAI  H12  106.17  3.000
 3O5  H16  CAI  NAB  108.31  3.000
 3O5  H12  CAI  NAB  113.52  3.000
 3O5  H16  CAI  CAJ  108.94  3.000
 3O5  H12  CAI  CAJ  108.78  3.000
 3O5  NAB  CAI  CAJ  110.94  3.000
 3O5  H14  NAB  H13  105.39  3.000
 3O5  H14  NAB  CAI  109.35  3.000
 3O5  H13  NAB  CAI  109.04  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
 3O5  CONST_01  CAH  CAF  CAN  CAE     0.00   0.0  0
 3O5  CONST_02  CAH  CAO  CAG  CAE     0.00   0.0  0
 3O5  CONST_03  CAF  CAN  CAE  CAG     0.00   0.0  0
 3O5  CONST_04  CAF  CAH  CAO  CAG     0.00   0.0  0
 3O5  CONST_05  CAN  CAF  CAH  CAO     0.00   0.0  0
 3O5  CONST_06  CAN  CAE  CAG  CAO     0.00   0.0  0
 3O5  CONST_07  SAP  CAO  CAG  CAE   180.00   0.0  0
 3O5  CONST_08  OAM  CAN  CAE  CAG   180.00   0.0  0
 3O5  CONST_09  CAF  CAH  CAO  SAP   180.00   0.0  0
 3O5  CONST_10  OAM  CAN  CAF  CAH   180.00   0.0  0
 3O5  CONST_11  H6   CAF  CAN  CAE   180.00   0.0  0
 3O5  CONST_12  H5   CAH  CAO  CAG   180.00   0.0  0
 3O5  CONST_13  H1   CAE  CAG  CAO   180.00   0.0  0
 3O5  CONST_14  H2   CAG  CAO  CAH   180.00   0.0  0
 3O5  Var_01    NAA  SAP  CAO  CAG   107.38  30.0  2
 3O5  Var_02    CAK  CAL  OAM  CAN  -178.22  30.0  2
 3O5  Var_03    H3   NAA  SAP  CAO   162.94  30.0  3
 3O5  Var_04    CAJ  CAK  CAL  OAM   179.38  30.0  1
 3O5  Var_05    CAI  CAJ  CAK  CAL   179.72  30.0  3
 3O5  Var_06    NAB  CAI  CAJ  CAK   179.84  30.0  2
 3O5  Var_07    H13  NAB  CAI  CAJ    66.77  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
 3O5  plan-1  CAE  0.020
 3O5  plan-1  CAG  0.020
 3O5  plan-1  CAO  0.020
 3O5  plan-1  SAP  0.020
 3O5  plan-1  CAH  0.020
 3O5  plan-1  CAF  0.020
 3O5  plan-1  CAN  0.020
 3O5  plan-1  OAM  0.020
 3O5  plan-1  H1   0.020
 3O5  plan-1  H2   0.020
 3O5  plan-1  H5   0.020
 3O5  plan-1  H6   0.020

