# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 02:35:15 2020
#   Inital geometry file: a 123 line input string
#   Ligand name: ethyl 2-[4-[4-(3-methylbutylsulfamoyl)phenyl]-1,3-thiazol-2-yl]ethanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)Cc1scc(n1)c2ccc(cc2)[S](=O)(=O)NCCC(C)C
#
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
 GFW  GFW  'ethyl 2-[4-[4-(3-methylbutylsulfamoyl)phenyl]-1,3-thiazol-2-yl]ethanoate'  ligand  50  26  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_GFW
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
 GFW  C4   C  CH2   0  -0.684  -4.7899   0.6899  -1.0655
 GFW  C14  C  CH2   0  -0.277   5.1159   0.1659  -0.1113
 GFW  C5   C  CR5   0   0.078  -3.5746   0.9122  -0.2362
 GFW  C6   C  CR5   0   0.373  -1.5317   0.6291   0.5470
 GFW  C11  C  CR6   0  -0.222   2.2402  -1.3278   0.5324
 GFW  C7   C  CR15  0  -0.574  -1.9243   1.6457   1.3693
 GFW  C8   C  CR6   0   0.068  -0.2258  -0.0380   0.5513
 GFW  C9   C  CR16  0  -0.283   0.0620  -1.0116  -0.4079
 GFW  C10  C  CR16  0  -0.215   1.2873  -1.6532  -0.4237
 GFW  C12  C  CR16  0  -0.208   1.9732  -0.3676   1.5006
 GFW  C13  C  CR16  0  -0.322   0.7465   0.2712   1.5030
 GFW  N1   N  N     0  -0.391  -2.4838   0.2335  -0.3537
 GFW  N2   N  NC1   0  -0.728   4.7874  -1.2069  -0.4934
 GFW  C3   C  C     0   0.609  -5.8584  -0.0732  -0.3125
 GFW  C1   C  CH3   0  -0.690  -9.1057  -1.0734  -1.5659
 GFW  O1   O  O2    0  -0.451  -6.9127  -0.2838  -1.0775
 GFW  O2   O  O     0  -0.438  -5.7580  -0.4368   0.8304
 GFW  S1   S  S2    0   0.266  -3.5226   2.1135   1.0020
 GFW  O3   O  OS    0  -0.657   4.3934  -2.0463   1.8214
 GFW  O4   O  OS    0  -0.657   3.6734  -3.3982  -0.1788
 GFW  C15  C  CH2   0  -0.427   6.1591   0.7134  -1.0733
 GFW  C16  C  CH1   0  -0.240   6.6683   2.1068  -0.7015
 GFW  C17  C  CH3   0  -0.650   7.7837   2.5199  -1.6567
 GFW  C18  C  CH3   0  -0.660   5.5559   3.1519  -0.6995
 GFW  H1   H  HCH2  0   0.320  -5.2095   1.6365  -1.4158
 GFW  H2   H  HCH2  0   0.323  -4.5078   0.1244  -1.9561
 GFW  H3   H  HCH2  0   0.237   4.2254   0.8028  -0.1079
 GFW  H4   H  HCH2  0   0.254   5.5201   0.1548   0.9016
 GFW  H5   H  HCR5  0   0.313  -1.3664   2.1382   2.1500
 GFW  H6   H  HCR6  0   0.269  -0.6814  -1.2723  -1.1479
 GFW  H7   H  HCR6  0   0.285   1.4832  -2.4060  -1.1750
 GFW  H8   H  HCR6  0   0.288   2.7048  -0.1201   2.2575
 GFW  H9   H  HCR6  0   0.265   0.5552   1.0126   2.2671
 GFW  H10  H  HNC1  0   0.410   4.5185  -1.3036  -1.4678
 GFW  H11  H  HCH3  0   0.238  -9.4445  -0.0829  -1.8690
 GFW  H12  H  HCH3  0   0.238  -8.7645  -1.6127  -2.4495
 GFW  H13  H  HCH3  0   0.242  -9.9629  -1.6101  -1.1604
 GFW  H14  H  HCH2  0   0.240  -8.3854  -0.4661   0.3743
 GFW  H15  H  HCH2  0   0.240  -7.7072  -1.9913  -0.2044
 GFW  H16  H  HCH2  0   0.238   7.0018   0.0173  -1.1001
 GFW  H17  H  HCH2  0   0.224   5.7419   0.7433  -2.0867
 GFW  H18  H  HCH1  0   0.219   7.0900   2.0521   0.3091
 GFW  H19  H  HCH3  0   0.227   8.2034   3.4882  -1.3793
 GFW  H20  H  HCH3  0   0.226   8.5984   1.7937  -1.6614
 GFW  H21  H  HCH3  0   0.215   7.4084   2.6032  -2.6796
 GFW  H22  H  HCH3  0   0.216   5.0619   3.1948  -1.6736
 GFW  H23  H  HCH3  0   0.228   4.7916   2.9484   0.0515
 GFW  H24  H  HCH3  0   0.230   5.9571   4.1445  -0.4890
 GFW  S2   S  S     0   1.377   3.8268  -2.1137   0.4843
 GFW  C2   C  CH2   0  -0.181  -8.0297  -0.9949  -0.5114

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
 GFW  C17  C16  single    1.525  0.020  1.525
 GFW  O3   S2   double    1.454  0.020  1.454
 GFW  C16  C18  single    1.526  0.020  1.526
 GFW  C16  C15  single    1.529  0.020  1.529
 GFW  C12  C13  aromatic  1.383  0.020  1.383
 GFW  C12  C11  aromatic  1.389  0.020  1.389
 GFW  C15  C14  single    1.521  0.020  1.521
 GFW  S2   O4   double    1.454  0.020  1.454
 GFW  S2   N2   single    1.644  0.020  1.644
 GFW  S2   C11  single    1.771  0.020  1.771
 GFW  C13  C8   aromatic  1.395  0.020  1.395
 GFW  N2   C14  single    1.462  0.020  1.462
 GFW  C11  C10  aromatic  1.388  0.020  1.388
 GFW  O2   C3   double    1.204  0.020  1.204
 GFW  C4   C3   single    1.514  0.020  1.514
 GFW  C4   C5   single    1.488  0.020  1.488
 GFW  N1   C5   aromatic  1.290  0.020  1.290
 GFW  N1   C6   aromatic  1.369  0.020  1.369
 GFW  C8   C6   single    1.466  0.020  1.466
 GFW  C8   C9   aromatic  1.397  0.020  1.397
 GFW  C3   O1   single    1.320  0.020  1.320
 GFW  C10  C9   aromatic  1.383  0.020  1.383
 GFW  C1   C2   single    1.509  0.020  1.509
 GFW  C5   S1   aromatic  1.726  0.020  1.726
 GFW  C6   C7   aromatic  1.365  0.020  1.365
 GFW  O1   C2   single    1.440  0.020  1.440
 GFW  C7   S1   aromatic  1.705  0.020  1.705
 GFW  C4   H1   single    0.970  0.020  1.090
 GFW  C4   H2   single    0.970  0.020  1.090
 GFW  C14  H3   single    0.970  0.020  1.090
 GFW  C14  H4   single    0.970  0.020  1.090
 GFW  C7   H5   single    0.930  0.020  1.080
 GFW  C9   H6   single    0.930  0.020  1.080
 GFW  C10  H7   single    0.930  0.020  1.080
 GFW  C12  H8   single    0.930  0.020  1.080
 GFW  C13  H9   single    0.930  0.020  1.080
 GFW  N2   H10  single    0.890  0.020  1.040
 GFW  C1   H11  single    0.970  0.020  1.090
 GFW  C1   H12  single    0.970  0.020  1.090
 GFW  C1   H13  single    0.970  0.020  1.090
 GFW  C2   H14  single    0.970  0.020  1.090
 GFW  C2   H15  single    0.970  0.020  1.090
 GFW  C15  H16  single    0.970  0.020  1.090
 GFW  C15  H17  single    0.970  0.020  1.090
 GFW  C16  H18  single    0.970  0.020  1.090
 GFW  C17  H19  single    0.970  0.020  1.090
 GFW  C17  H20  single    0.970  0.020  1.090
 GFW  C17  H21  single    0.970  0.020  1.090
 GFW  C18  H22  single    0.970  0.020  1.090
 GFW  C18  H23  single    0.970  0.020  1.090
 GFW  C18  H24  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
 GFW  H2   C4   H1   106.64  3.000
 GFW  H2   C4   C3   109.09  3.000
 GFW  H1   C4   C3   108.96  3.000
 GFW  H2   C4   C5   108.72  3.000
 GFW  H1   C4   C5   111.27  3.000
 GFW  C3   C4   C5   112.00  3.000
 GFW  H4   C14  H3   107.73  3.000
 GFW  H4   C14  C15  109.69  3.000
 GFW  H3   C14  C15  110.51  3.000
 GFW  H4   C14  N2   108.44  3.000
 GFW  H3   C14  N2   111.36  3.000
 GFW  C15  C14  N2   109.07  3.000
 GFW  S1   C5   N1   113.96  3.000
 GFW  S1   C5   C4   121.90  3.000
 GFW  N1   C5   C4   124.14  3.000
 GFW  N1   C6   C8   119.32  3.000
 GFW  C8   C6   C7   126.37  3.000
 GFW  N1   C6   C7   114.30  3.000
 GFW  S2   C11  C12  119.84  3.000
 GFW  S2   C11  C10  119.47  3.000
 GFW  C12  C11  C10  120.66  3.000
 GFW  H5   C7   S1   121.03  3.000
 GFW  H5   C7   C6   128.85  3.000
 GFW  S1   C7   C6   110.12  3.000
 GFW  C13  C8   C9   118.64  3.000
 GFW  C9   C8   C6   119.91  3.000
 GFW  C13  C8   C6   121.45  3.000
 GFW  H6   C9   C10  119.32  3.000
 GFW  H6   C9   C8   119.78  3.000
 GFW  C10  C9   C8   120.91  3.000
 GFW  H7   C10  C9   119.43  3.000
 GFW  H7   C10  C11  121.14  3.000
 GFW  C9   C10  C11  119.43  3.000
 GFW  H8   C12  C13  119.55  3.000
 GFW  H8   C12  C11  121.06  3.000
 GFW  C13  C12  C11  119.39  3.000
 GFW  H9   C13  C12  118.33  3.000
 GFW  H9   C13  C8   120.70  3.000
 GFW  C12  C13  C8   120.97  3.000
 GFW  C6   N1   C5   112.09  3.000
 GFW  H10  N2   S2   111.32  3.000
 GFW  H10  N2   C14  113.55  3.000
 GFW  S2   N2   C14  119.59  3.000
 GFW  O2   C3   O1   124.68  3.000
 GFW  O1   C3   C4   110.86  3.000
 GFW  O2   C3   C4   124.46  3.000
 GFW  H13  C1   H12  107.71  3.000
 GFW  H13  C1   H11  107.85  3.000
 GFW  H12  C1   H11  108.75  3.000
 GFW  H13  C1   C2   109.07  3.000
 GFW  H12  C1   C2   111.66  3.000
 GFW  H11  C1   C2   111.64  3.000
 GFW  C2   O1   C3   118.08  3.000
 GFW  C7   S1   C5    89.53  3.000
 GFW  H17  C15  H16  106.74  3.000
 GFW  H17  C15  C16  109.06  3.000
 GFW  H16  C15  C16  109.23  3.000
 GFW  H17  C15  C14  109.48  3.000
 GFW  H16  C15  C14  108.36  3.000
 GFW  C16  C15  C14  113.74  3.000
 GFW  H18  C16  C18  108.25  3.000
 GFW  H18  C16  C17  108.03  3.000
 GFW  C18  C16  C17  110.38  3.000
 GFW  H18  C16  C15  107.86  3.000
 GFW  C18  C16  C15  112.43  3.000
 GFW  C17  C16  C15  109.75  3.000
 GFW  H21  C17  H20  107.64  3.000
 GFW  H21  C17  H19  107.60  3.000
 GFW  H20  C17  H19  107.72  3.000
 GFW  H21  C17  C16  110.83  3.000
 GFW  H20  C17  C16  111.62  3.000
 GFW  H19  C17  C16  111.25  3.000
 GFW  H24  C18  H23  107.12  3.000
 GFW  H24  C18  H22  107.60  3.000
 GFW  H23  C18  H22  107.71  3.000
 GFW  H24  C18  C16  110.81  3.000
 GFW  H23  C18  C16  112.58  3.000
 GFW  H22  C18  C16  110.80  3.000
 GFW  O4   S2   O3   120.11  3.000
 GFW  O4   S2   N2   106.13  3.000
 GFW  O3   S2   N2   107.08  3.000
 GFW  N2   S2   C11  107.15  3.000
 GFW  O4   S2   C11  108.05  3.000
 GFW  O3   S2   C11  107.67  3.000
 GFW  H15  C2   H14  108.08  3.000
 GFW  H15  C2   O1   109.40  3.000
 GFW  H14  C2   O1   109.43  3.000
 GFW  H15  C2   C1   111.09  3.000
 GFW  H14  C2   C1   111.10  3.000
 GFW  O1   C2   C1   107.71  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
 GFW  CONST_01  C8   C6   N1   C5    180.00   0.0  0
 GFW  CONST_02  C7   C6   N1   C5      0.00   0.0  0
 GFW  CONST_03  C6   C7   S1   C5      0.00   0.0  0
 GFW  CONST_04  S1   C5   N1   C6      0.00   0.0  0
 GFW  CONST_05  C12  C13  C8   C6    180.00   0.0  0
 GFW  CONST_06  C10  C9   C8   C6    180.00   0.0  0
 GFW  CONST_07  C8   C13  C12  C11     0.00   0.0  0
 GFW  CONST_08  C8   C9   C10  C11     0.00   0.0  0
 GFW  CONST_09  C13  C8   C6   C7      0.00   0.0  0
 GFW  CONST_10  C9   C8   C6   C7    180.00   0.0  0
 GFW  CONST_11  N1   C5   S1   C7      0.00   0.0  0
 GFW  CONST_12  S1   C7   C6   C8    180.00   0.0  0
 GFW  CONST_13  C12  C13  C8   C9      0.00   0.0  0
 GFW  CONST_14  N1   C6   C8   C9      0.00   0.0  0
 GFW  CONST_15  C12  C11  C10  C9      0.00   0.0  0
 GFW  CONST_16  C13  C12  C11  C10     0.00   0.0  0
 GFW  CONST_17  C13  C8   C9   C10     0.00   0.0  0
 GFW  CONST_18  N1   C6   C8   C13   180.00   0.0  0
 GFW  CONST_19  S1   C7   C6   N1      0.00   0.0  0
 GFW  CONST_20  C6   N1   C5   C4    180.00   0.0  0
 GFW  CONST_21  C7   S1   C5   C4    180.00   0.0  0
 GFW  CONST_22  S2   C11  C10  C9    180.00   0.0  0
 GFW  CONST_23  S2   C11  C12  C13   180.00   0.0  0
 GFW  CONST_24  H5   C7   S1   C5    180.00   0.0  0
 GFW  CONST_25  H9   C13  C8   C6      0.00   0.0  0
 GFW  CONST_26  H6   C9   C8   C6      0.00   0.0  0
 GFW  CONST_27  H8   C12  C13  C8    180.00   0.0  0
 GFW  CONST_28  H7   C10  C9   C8    180.00   0.0  0
 GFW  Var_01    O3   S2   C11  C10  -156.78  30.0  2
 GFW  Var_02    C3   C4   C5   N1    102.55  30.0  1
 GFW  Var_03    C11  S2   N2   C14    63.71  30.0  2
 GFW  Var_04    O2   C3   C4   C5      1.47  30.0  3
 GFW  Var_05    C17  C16  C15  C14   175.54  30.0  2
 GFW  Var_06    C16  C15  C14  N2   -175.15  30.0  1
 GFW  Var_07    C1   C2   O1   C3    178.64  30.0  3
 GFW  Var_08    C15  C14  N2   S2    172.30  30.0  3
 GFW  Var_09    H11  C1   C2   O1    -61.01  30.0  3
 GFW  Var_10    H19  C17  C16  C15  -176.84  30.0  3
 GFW  Var_11    H22  C18  C16  C15   -57.30  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
 GFW  plan-1  C4   0.020
 GFW  plan-1  C5   0.020
 GFW  plan-1  C6   0.020
 GFW  plan-1  C7   0.020
 GFW  plan-1  C8   0.020
 GFW  plan-1  N1   0.020
 GFW  plan-1  S1   0.020
 GFW  plan-1  H5   0.020
 GFW  plan-2  C6   0.020
 GFW  plan-2  C11  0.020
 GFW  plan-2  C8   0.020
 GFW  plan-2  C9   0.020
 GFW  plan-2  C10  0.020
 GFW  plan-2  C12  0.020
 GFW  plan-2  C13  0.020
 GFW  plan-2  H6   0.020
 GFW  plan-2  H7   0.020
 GFW  plan-2  H8   0.020
 GFW  plan-2  H9   0.020
 GFW  plan-2  S2   0.020
 GFW  plan-3  C4   0.020
 GFW  plan-3  C3   0.020
 GFW  plan-3  O1   0.020
 GFW  plan-3  O2   0.020

