# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr  3 19:46:18 2020
#   Inital geometry file: a 122 line input string
#   Ligand name: N-{5-(azepan-1-ylsulfonyl)-2-[(ethylsulfanyl)methoxy]phenyl}acetamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCSCOc1ccc(cc1NC(C)=O)[S](=O)(=O)N2CCCCCC2
#
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
 4GB  4GB  N-{5-(azepan-1-ylsulfonyl)-2-[(ethylsulfanyl)methoxy]phenyl}acetamide  ligand  51  25  .  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_4GB
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
 4GB  O3   O  OS    0  -0.653  -2.3486  -1.9097  -1.5641
 4GB  S2   S  S     0   1.377  -2.1666  -0.5593  -1.0526
 4GB  O2   O  OS    0  -0.656  -2.3377   0.5798  -1.9430
 4GB  N2   N  N     0  -0.574  -3.1836  -0.3683   0.2015
 4GB  C13  C  CH2   0  -0.306  -3.6079  -1.5129   0.9968
 4GB  C12  C  CH2   0  -0.426  -4.9148  -2.1420   0.5199
 4GB  C11  C  CH2   0  -0.432  -5.9090  -1.1472  -0.0788
 4GB  C10  C  CH2   0  -0.450  -6.0674   0.1783   0.6746
 4GB  C9   C  CH2   0  -0.416  -5.0586   1.2505   0.2623
 4GB  C8   C  CH2   0  -0.300  -3.6180   0.9524   0.6441
 4GB  C7   C  CR6   0  -0.177  -0.5304  -0.4685  -0.3787
 4GB  C6   C  CR16  0  -0.320   0.0672   0.7802  -0.2390
 4GB  C14  C  CR16  0  -0.262   0.0981  -1.6226   0.0504
 4GB  C15  C  CR16  0  -0.347   1.3489  -1.5281   0.6437
 4GB  C16  C  CR6   0   0.366   1.9554  -0.2935   0.8072
 4GB  O4   O  O2    0  -0.472   3.1502  -0.0979   1.3964
 4GB  C17  C  CH2   0  -0.358   4.0026  -1.1903   1.6657
 4GB  C5   C  CR6   0   0.301   1.3177   0.8820   0.3537
 4GB  N1   N  NH1   0  -0.730   2.0086   2.0778   0.5371
 4GB  C4   C  C     0   0.516   1.6641   3.3331   0.1374
 4GB  O1   O  O     0  -0.465   0.6288   3.5969  -0.4466
 4GB  C3   C  CH3   0  -0.787   2.7065   4.3743   0.4520
 4GB  H1   H  HCH2  0   0.263  -2.8188  -2.2656   1.0469
 4GB  H2   H  HCH2  0   0.253  -3.7207  -1.1400   2.0160
 4GB  H3   H  HCH2  0   0.232  -4.7070  -2.9168  -0.2203
 4GB  H4   H  HCH2  0   0.226  -5.3656  -2.6489   1.3774
 4GB  H5   H  HCH2  0   0.217  -5.6205  -0.9282  -1.1110
 4GB  H6   H  HCH2  0   0.233  -6.8785  -1.6466  -0.1445
 4GB  H7   H  HCH2  0   0.237  -7.0663   0.5733   0.4757
 4GB  H8   H  HCH2  0   0.219  -6.0246   0.0127   1.7572
 4GB  H9   H  HCH2  0   0.223  -5.1161   1.3934  -0.8207
 4GB  H10  H  HCH2  0   0.233  -5.3317   2.2060   0.7187
 4GB  H11  H  HCH2  0   0.245  -3.5023   0.9846   1.7310
 4GB  H12  H  HCH2  0   0.260  -2.9615   1.7233   0.2419
 4GB  H13  H  HCR6  0   0.302  -0.4235   1.6678  -0.6016
 4GB  H14  H  HCR6  0   0.283  -0.3551  -2.5952  -0.0773
 4GB  H15  H  HCR6  0   0.291   1.8309  -2.4377   0.9712
 4GB  H16  H  HCH2  0   0.307   4.8097  -0.7804   2.2704
 4GB  H17  H  HCH2  0   0.289   3.5009  -1.9667   2.2478
 4GB  H19  H  HNH1  0   0.419   2.8942   1.9912   1.0124
 4GB  H20  H  HCH3  0   0.279   3.4243   4.4244  -0.3691
 4GB  H21  H  HCH3  0   0.270   2.2388   5.3508   0.5486
 4GB  H22  H  HCH3  0   0.260   3.2603   4.1546   1.3634
 4GB  S1   S  S2    0  -0.023   4.6710  -1.9660   0.1849
 4GB  C2   C  CH2   0  -0.540   5.7953  -0.6563  -0.3938
 4GB  C18  C  CH3   0  -0.664   6.4291  -1.0855  -1.7051
 4GB  H18  H  HCH2  0   0.267   5.2309   0.2665  -0.5258
 4GB  H23  H  HCH2  0   0.268   6.5577  -0.4848   0.3671
 4GB  H24  H  HCH3  0   0.237   5.6775  -1.2446  -2.4784
 4GB  H25  H  HCH3  0   0.249   7.1107  -0.3105  -2.0555
 4GB  H26  H  HCH3  0   0.236   7.0017  -2.0061  -1.5918

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
 4GB  C12  C11  single    1.529  0.020  1.529
 4GB  C12  C13  single    1.527  0.020  1.527
 4GB  C11  C10  single    1.533  0.020  1.533
 4GB  O1   C4   double    1.218  0.020  1.218
 4GB  C3   C4   single    1.507  0.020  1.507
 4GB  C13  N2   single    1.457  0.020  1.457
 4GB  C4   N1   single    1.362  0.020  1.362
 4GB  C10  C9   single    1.529  0.020  1.529
 4GB  N1   C5   single    1.393  0.020  1.393
 4GB  N2   C8   single    1.459  0.020  1.459
 4GB  N2   S2   single    1.626  0.020  1.626
 4GB  O3   S2   double    1.455  0.020  1.455
 4GB  C9   C8   single    1.520  0.020  1.520
 4GB  C6   C5   aromatic  1.388  0.020  1.388
 4GB  C6   C7   aromatic  1.391  0.020  1.391
 4GB  C5   C16  aromatic  1.412  0.020  1.412
 4GB  S2   C7   single    1.772  0.020  1.772
 4GB  S2   O2   double    1.456  0.020  1.456
 4GB  C7   C14  aromatic  1.382  0.020  1.382
 4GB  C16  O4   single    1.346  0.020  1.346
 4GB  C16  C15  aromatic  1.385  0.020  1.385
 4GB  O4   C17  single    1.412  0.020  1.412
 4GB  C14  C15  aromatic  1.388  0.020  1.388
 4GB  C13  H1   single    0.970  0.020  1.090
 4GB  C13  H2   single    0.970  0.020  1.090
 4GB  C12  H3   single    0.970  0.020  1.090
 4GB  C12  H4   single    0.970  0.020  1.090
 4GB  C11  H5   single    0.970  0.020  1.090
 4GB  C11  H6   single    0.970  0.020  1.090
 4GB  C10  H7   single    0.970  0.020  1.090
 4GB  C10  H8   single    0.970  0.020  1.090
 4GB  C9   H9   single    0.970  0.020  1.090
 4GB  C9   H10  single    0.970  0.020  1.090
 4GB  C8   H11  single    0.970  0.020  1.090
 4GB  C8   H12  single    0.970  0.020  1.090
 4GB  C6   H13  single    0.930  0.020  1.080
 4GB  C14  H14  single    0.930  0.020  1.080
 4GB  C15  H15  single    0.930  0.020  1.080
 4GB  C17  H16  single    0.970  0.020  1.090
 4GB  C17  H17  single    0.970  0.020  1.090
 4GB  N1   H19  single    0.860  0.020  1.020
 4GB  C3   H20  single    0.970  0.020  1.090
 4GB  C3   H21  single    0.970  0.020  1.090
 4GB  C3   H22  single    0.970  0.020  1.090
 4GB  C17  S1   single    1.800  0.020  1.800
 4GB  S1   C2   single    1.820  0.020  1.820
 4GB  C2   C18  single    1.518  0.020  1.518
 4GB  C2   H18  single    0.970  0.020  1.090
 4GB  C2   H23  single    0.970  0.020  1.090
 4GB  C18  H24  single    0.970  0.020  1.090
 4GB  C18  H25  single    0.970  0.020  1.090
 4GB  C18  H26  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
 4GB  C7   S2   N2   106.15  3.000
 4GB  C7   S2   O2   107.52  3.000
 4GB  N2   S2   O2   107.84  3.000
 4GB  O2   S2   O3   119.76  3.000
 4GB  C7   S2   O3   107.26  3.000
 4GB  N2   S2   O3   107.57  3.000
 4GB  C8   N2   C13  117.31  3.000
 4GB  C8   N2   S2   121.77  3.000
 4GB  C13  N2   S2   120.72  3.000
 4GB  H2   C13  H1   105.52  3.000
 4GB  H2   C13  C12  110.12  3.000
 4GB  H1   C13  C12  110.43  3.000
 4GB  H2   C13  N2   105.75  3.000
 4GB  H1   C13  N2   110.87  3.000
 4GB  C12  C13  N2   113.73  3.000
 4GB  H4   C12  H3   106.33  3.000
 4GB  H4   C12  C11  109.92  3.000
 4GB  H3   C12  C11  108.67  3.000
 4GB  H4   C12  C13  107.40  3.000
 4GB  H3   C12  C13  109.96  3.000
 4GB  C11  C12  C13  114.27  3.000
 4GB  H6   C11  H5   105.59  3.000
 4GB  H6   C11  C10  109.46  3.000
 4GB  H5   C11  C10  108.54  3.000
 4GB  H6   C11  C12  107.66  3.000
 4GB  H5   C11  C12  109.17  3.000
 4GB  C10  C11  C12  115.94  3.000
 4GB  H8   C10  H7   105.67  3.000
 4GB  H8   C10  C9   110.28  3.000
 4GB  H7   C10  C9   107.49  3.000
 4GB  H8   C10  C11  110.54  3.000
 4GB  H7   C10  C11  108.52  3.000
 4GB  C9   C10  C11  113.94  3.000
 4GB  H10  C9   H9   106.62  3.000
 4GB  H10  C9   C8   107.65  3.000
 4GB  H9   C9   C8   108.91  3.000
 4GB  H10  C9   C10  109.60  3.000
 4GB  H9   C9   C10  108.90  3.000
 4GB  C8   C9   C10  114.84  3.000
 4GB  H12  C8   H11  106.40  3.000
 4GB  H12  C8   C9   109.85  3.000
 4GB  H11  C8   C9   110.13  3.000
 4GB  H12  C8   N2   110.43  3.000
 4GB  H11  C8   N2   107.26  3.000
 4GB  C9   C8   N2   112.55  3.000
 4GB  C14  C7   C6   121.52  3.000
 4GB  C14  C7   S2   119.68  3.000
 4GB  C6   C7   S2   118.74  3.000
 4GB  H13  C6   C5   119.60  3.000
 4GB  H13  C6   C7   120.67  3.000
 4GB  C5   C6   C7   119.72  3.000
 4GB  H14  C14  C15  119.33  3.000
 4GB  H14  C14  C7   121.60  3.000
 4GB  C15  C14  C7   119.06  3.000
 4GB  H15  C15  C16  121.28  3.000
 4GB  H15  C15  C14  118.33  3.000
 4GB  C16  C15  C14  120.39  3.000
 4GB  C5   C16  O4   114.85  3.000
 4GB  O4   C16  C15  124.72  3.000
 4GB  C5   C16  C15  120.42  3.000
 4GB  C17  O4   C16  120.46  3.000
 4GB  S1   C17  H17  107.62  3.000
 4GB  S1   C17  H16  110.11  3.000
 4GB  H17  C17  H16  108.19  3.000
 4GB  S1   C17  O4   113.62  3.000
 4GB  H17  C17  O4   111.98  3.000
 4GB  H16  C17  O4   105.21  3.000
 4GB  N1   C5   C16  116.64  3.000
 4GB  C16  C5   C6   118.89  3.000
 4GB  N1   C5   C6   124.48  3.000
 4GB  H19  N1   C4   116.08  3.000
 4GB  H19  N1   C5   115.06  3.000
 4GB  C4   N1   C5   128.84  3.000
 4GB  C3   C4   O1   122.61  3.000
 4GB  C3   C4   N1   113.62  3.000
 4GB  O1   C4   N1   123.75  3.000
 4GB  H22  C3   H21  109.00  3.000
 4GB  H22  C3   H20  107.72  3.000
 4GB  H21  C3   H20  107.96  3.000
 4GB  H22  C3   C4   112.79  3.000
 4GB  H21  C3   C4   109.98  3.000
 4GB  H20  C3   C4   109.25  3.000
 4GB  C2   S1   C17  100.42  3.000
 4GB  H23  C2   H18  108.26  3.000
 4GB  H23  C2   C18  110.81  3.000
 4GB  H18  C2   C18  110.54  3.000
 4GB  H23  C2   S1   108.85  3.000
 4GB  H18  C2   S1   109.14  3.000
 4GB  C18  C2   S1   109.21  3.000
 4GB  H26  C18  H25  107.78  3.000
 4GB  H26  C18  H24  108.22  3.000
 4GB  H25  C18  H24  107.88  3.000
 4GB  H26  C18  C2   111.60  3.000
 4GB  H25  C18  C2   109.74  3.000
 4GB  H24  C18  C2   111.47  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
 4GB  CONST_01  C16  C5   C6   C7      0.00   0.0  0
 4GB  CONST_02  C16  C15  C14  C7      0.00   0.0  0
 4GB  CONST_03  C15  C16  C5   C6      0.00   0.0  0
 4GB  CONST_04  C15  C14  C7   C6      0.00   0.0  0
 4GB  CONST_05  C5   C6   C7   C14     0.00   0.0  0
 4GB  CONST_06  C5   C16  C15  C14     0.00   0.0  0
 4GB  CONST_07  C5   C6   C7   S2    180.00   0.0  0
 4GB  CONST_08  C15  C14  C7   S2    180.00   0.0  0
 4GB  CONST_09  N1   C5   C6   C7    180.00   0.0  0
 4GB  CONST_10  O4   C16  C5   C6    180.00   0.0  0
 4GB  CONST_11  O4   C16  C15  C14   180.00   0.0  0
 4GB  CONST_12  N1   C5   C16  C15   180.00   0.0  0
 4GB  CONST_13  H15  C15  C14  C7    180.00   0.0  0
 4GB  CONST_14  H14  C14  C7   C6    180.00   0.0  0
 4GB  CONST_15  H13  C6   C7   C14   180.00   0.0  0
 4GB  CONST_16  C4   N1   C5   C6      0.00   0.0  0
 4GB  CONST_17  C4   N1   C5   C16   180.00   0.0  0
 4GB  CONST_18  H19  N1   C5   C6    180.00   0.0  0
 4GB  CONST_19  O1   C4   N1   C5      0.00   0.0  0
 4GB  CONST_20  C3   C4   N1   C5    180.00   0.0  0
 4GB  Var_01    C6   C7   S2   N2    -86.73  30.0  2
 4GB  Var_02    C5   C16  O4   C17  -168.02  30.0  2
 4GB  Var_03    S1   C17  O4   C16    67.97  30.0  3
 4GB  Var_04    C18  C2   S1   C17  -177.16  30.0  3
 4GB  Var_05    H20  C3   C4   N1     87.66  30.0  3
 4GB  Var_06    H24  C18  C2   S1     61.02  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
 4GB  plan-1  S2   0.020
 4GB  plan-1  C7   0.020
 4GB  plan-1  C6   0.020
 4GB  plan-1  C14  0.020
 4GB  plan-1  C15  0.020
 4GB  plan-1  C16  0.020
 4GB  plan-1  O4   0.020
 4GB  plan-1  C5   0.020
 4GB  plan-1  N1   0.020
 4GB  plan-1  H13  0.020
 4GB  plan-1  H14  0.020
 4GB  plan-1  H15  0.020
 4GB  plan-2  C5   0.020
 4GB  plan-2  N1   0.020
 4GB  plan-2  C4   0.020
 4GB  plan-2  O1   0.020
 4GB  plan-2  C3   0.020
 4GB  plan-2  H19  0.020

