# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 12:42:09 2020
#   Inital geometry file: a 111 line input string
#   Ligand name: ethyl 2-[4-[4-[3,3,3-tris(fluoranyl)propylsulfamoyl]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(F)(F)F
#
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
 GHN  GHN  'ethyl 2-[4-[4-[3,3,3-tris(fluoranyl)propylsulfamoyl]phenyl]-1,3-thiazol-2-yl]ethanoate'  ligand  44  27  .  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_GHN
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
 GHN  C4   C  CH2   0  -0.617   -5.2683   0.8329  -0.9763
 GHN  C14  C  CH2   0  -0.288    4.6061  -0.0964  -0.2426
 GHN  C5   C  CR5   0   0.048   -4.0326   1.0104  -0.1668
 GHN  C6   C  CR5   0   0.417   -1.9879   0.6433   0.5739
 GHN  C11  C  CR6   0  -0.266    1.6915  -1.4856   0.4262
 GHN  C7   C  CR15  0  -0.609   -2.3235   1.6727   1.4056
 GHN  C8   C  CR6   0   0.054   -0.7124  -0.0792   0.5412
 GHN  C9   C  CR16  0  -0.299    0.3253   0.2056   1.4255
 GHN  C10  C  CR16  0  -0.190    1.5186  -0.4919   1.3803
 GHN  C12  C  CR16  0  -0.231    0.6723  -1.7908  -0.4663
 GHN  C13  C  CR16  0  -0.204   -0.5196  -1.0926  -0.4026
 GHN  N1   N  N     0  -0.431   -2.9729   0.2887  -0.3070
 GHN  N2   N  NC1   0  -0.784    4.2029  -1.4291  -0.6687
 GHN  C3   C  C     0   0.569   -6.3399   0.0812  -0.2160
 GHN  C1   C  CH3   0  -0.693   -9.5592  -0.9863  -1.4838
 GHN  O1   O  O2    0  -0.574   -7.3760  -0.1748  -0.9976
 GHN  O2   O  O     0  -0.325   -6.2622  -0.2329   0.9408
 GHN  S1   S  S2    0   0.242   -3.9096   2.2035   1.0732
 GHN  O3   O  OS    0  -0.533    3.8499  -2.3166   1.6354
 GHN  O4   O  OS    0  -0.650    3.0182  -3.5861  -0.3873
 GHN  C15  C  CH2   0  -0.643    5.7855   0.3406  -1.1038
 GHN  C16  C  CT    0   1.040    6.3289   1.6895  -0.7137
 GHN  F1   F  F     0  -0.335    6.7821   1.7070   0.5473
 GHN  F2   F  F     0  -0.341    7.3490   2.0522  -1.5018
 GHN  F3   F  F     0  -0.296    5.4026   2.6557  -0.8039
 GHN  H1   H  HCH2  0   0.342   -5.6749   1.7947  -1.2999
 GHN  H2   H  HCH2  0   0.309   -5.0146   0.2840  -1.8850
 GHN  H3   H  HCH2  0   0.292    3.7844   0.6217  -0.3228
 GHN  H4   H  HCH2  0   0.244    4.9056  -0.1490   0.8029
 GHN  H5   H  HCR5  0   0.284   -1.7331   2.1411   2.1764
 GHN  H6   H  HCR6  0   0.251    0.2148   0.9764   2.1767
 GHN  H7   H  HCR6  0   0.273    2.2971  -0.2629   2.0952
 GHN  H8   H  HCR6  0   0.257    0.7940  -2.5759  -1.1999
 GHN  H9   H  HCR6  0   0.256   -1.3165  -1.3365  -1.0906
 GHN  H10  H  HNC1  0   0.405    3.8859  -1.4735  -1.6314
 GHN  H11  H  HCH3  0   0.251  -10.4196  -1.5140  -1.0735
 GHN  H12  H  HCH3  0   0.229   -9.8974  -0.0079  -1.8239
 GHN  H13  H  HCH3  0   0.243   -9.2048  -1.5505  -2.3463
 GHN  H14  H  HCH2  0   0.244   -8.8622  -0.3145   0.4450
 GHN  H15  H  HCH2  0   0.253   -8.1737  -1.8528  -0.0757
 GHN  H16  H  HCH2  0   0.292    6.5884  -0.3941  -1.0249
 GHN  H17  H  HCH2  0   0.303    5.4884   0.3887  -2.1543
 GHN  S2   S  S     0   1.399    3.2401  -2.3406   0.3201
 GHN  C2   C  CH2   0  -0.187   -8.4943  -0.8678  -0.4210

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
 GHN  F2   C16  single    1.339  0.020  1.339
 GHN  O4   S2   double    1.449  0.020  1.449
 GHN  F3   C16  single    1.342  0.020  1.342
 GHN  C16  F1   single    1.340  0.020  1.340
 GHN  C16  C15  single    1.506  0.020  1.506
 GHN  C10  C9   aromatic  1.383  0.020  1.383
 GHN  C10  C11  aromatic  1.388  0.020  1.388
 GHN  S2   O3   double    1.450  0.020  1.450
 GHN  S2   N2   single    1.654  0.020  1.654
 GHN  S2   C11  single    1.772  0.020  1.772
 GHN  C15  C14  single    1.524  0.020  1.524
 GHN  C9   C8   aromatic  1.393  0.020  1.393
 GHN  N2   C14  single    1.456  0.020  1.456
 GHN  C11  C12  aromatic  1.389  0.020  1.389
 GHN  O2   C3   double    1.201  0.020  1.201
 GHN  N1   C5   aromatic  1.290  0.020  1.290
 GHN  N1   C6   aromatic  1.368  0.020  1.368
 GHN  C4   C3   single    1.514  0.020  1.514
 GHN  C4   C5   single    1.488  0.020  1.488
 GHN  C8   C6   single    1.466  0.020  1.466
 GHN  C8   C13  aromatic  1.398  0.020  1.398
 GHN  C12  C13  aromatic  1.383  0.020  1.383
 GHN  C3   O1   single    1.323  0.020  1.323
 GHN  C5   S1   aromatic  1.725  0.020  1.725
 GHN  C6   C7   aromatic  1.365  0.020  1.365
 GHN  O1   C2   single    1.436  0.020  1.436
 GHN  C2   C1   single    1.509  0.020  1.509
 GHN  C7   S1   aromatic  1.705  0.020  1.705
 GHN  C4   H1   single    0.970  0.020  1.090
 GHN  C4   H2   single    0.970  0.020  1.090
 GHN  C14  H3   single    0.970  0.020  1.090
 GHN  C14  H4   single    0.970  0.020  1.090
 GHN  C7   H5   single    0.930  0.020  1.080
 GHN  C9   H6   single    0.930  0.020  1.080
 GHN  C10  H7   single    0.930  0.020  1.080
 GHN  C12  H8   single    0.930  0.020  1.080
 GHN  C13  H9   single    0.930  0.020  1.080
 GHN  N2   H10  single    0.890  0.020  1.040
 GHN  C1   H11  single    0.970  0.020  1.090
 GHN  C1   H12  single    0.970  0.020  1.090
 GHN  C1   H13  single    0.970  0.020  1.090
 GHN  C2   H14  single    0.970  0.020  1.090
 GHN  C2   H15  single    0.970  0.020  1.090
 GHN  C15  H16  single    0.970  0.020  1.090
 GHN  C15  H17  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
 GHN  H2   C4   H1   106.40  3.000
 GHN  H2   C4   C3   109.45  3.000
 GHN  H1   C4   C3   108.80  3.000
 GHN  H2   C4   C5   108.66  3.000
 GHN  H1   C4   C5   111.40  3.000
 GHN  C3   C4   C5   111.96  3.000
 GHN  H4   C14  H3   107.98  3.000
 GHN  H4   C14  C15  110.09  3.000
 GHN  H3   C14  C15  110.57  3.000
 GHN  H4   C14  N2   108.24  3.000
 GHN  H3   C14  N2   111.79  3.000
 GHN  C15  C14  N2   108.14  3.000
 GHN  S1   C5   N1   113.99  3.000
 GHN  S1   C5   C4   122.19  3.000
 GHN  N1   C5   C4   123.81  3.000
 GHN  N1   C6   C8   118.96  3.000
 GHN  C8   C6   C7   126.79  3.000
 GHN  N1   C6   C7   114.25  3.000
 GHN  S2   C11  C12  119.79  3.000
 GHN  C12  C11  C10  120.50  3.000
 GHN  S2   C11  C10  119.69  3.000
 GHN  H5   C7   S1   120.90  3.000
 GHN  H5   C7   C6   128.94  3.000
 GHN  S1   C7   C6   110.16  3.000
 GHN  C13  C8   C9   118.30  3.000
 GHN  C13  C8   C6   119.48  3.000
 GHN  C9   C8   C6   122.22  3.000
 GHN  H6   C9   C10  118.05  3.000
 GHN  H6   C9   C8   120.69  3.000
 GHN  C10  C9   C8   121.26  3.000
 GHN  H7   C10  C9   119.52  3.000
 GHN  H7   C10  C11  121.08  3.000
 GHN  C9   C10  C11  119.40  3.000
 GHN  H8   C12  C13  119.66  3.000
 GHN  H8   C12  C11  120.86  3.000
 GHN  C13  C12  C11  119.48  3.000
 GHN  H9   C13  C12  119.49  3.000
 GHN  H9   C13  C8   119.45  3.000
 GHN  C12  C13  C8   121.06  3.000
 GHN  C6   N1   C5   112.12  3.000
 GHN  H10  N2   S2   111.18  3.000
 GHN  H10  N2   C14  113.85  3.000
 GHN  S2   N2   C14  119.38  3.000
 GHN  O2   C3   O1   124.68  3.000
 GHN  O1   C3   C4   110.72  3.000
 GHN  O2   C3   C4   124.60  3.000
 GHN  H13  C1   H12  108.59  3.000
 GHN  H13  C1   H11  107.70  3.000
 GHN  H12  C1   H11  107.90  3.000
 GHN  H13  C1   C2   111.62  3.000
 GHN  H12  C1   C2   111.62  3.000
 GHN  H11  C1   C2   109.27  3.000
 GHN  C2   O1   C3   117.77  3.000
 GHN  C7   S1   C5    89.49  3.000
 GHN  H17  C15  H16  107.41  3.000
 GHN  H17  C15  C16  107.93  3.000
 GHN  H16  C15  C16  108.60  3.000
 GHN  H17  C15  C14  110.20  3.000
 GHN  H16  C15  C14  109.59  3.000
 GHN  C16  C15  C14  112.94  3.000
 GHN  F3   C16  F2   106.94  3.000
 GHN  F3   C16  F1   106.69  3.000
 GHN  F2   C16  F1   107.01  3.000
 GHN  F1   C16  C15  112.18  3.000
 GHN  F3   C16  C15  112.25  3.000
 GHN  F2   C16  C15  111.42  3.000
 GHN  O4   S2   O3   121.42  3.000
 GHN  O3   S2   N2   106.76  3.000
 GHN  O4   S2   N2   105.72  3.000
 GHN  N2   S2   C11  106.17  3.000
 GHN  O3   S2   C11  107.77  3.000
 GHN  O4   S2   C11  108.06  3.000
 GHN  H15  C2   H14  107.78  3.000
 GHN  H15  C2   O1   109.49  3.000
 GHN  H14  C2   O1   109.66  3.000
 GHN  H15  C2   C1   111.04  3.000
 GHN  H14  C2   C1   111.14  3.000
 GHN  O1   C2   C1   107.73  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
 GHN  CONST_01  C8   C6   N1   C5    180.00   0.0  0
 GHN  CONST_02  C7   C6   N1   C5      0.00   0.0  0
 GHN  CONST_03  C6   C7   S1   C5      0.00   0.0  0
 GHN  CONST_04  S1   C5   N1   C6      0.00   0.0  0
 GHN  CONST_05  C10  C9   C8   C6    180.00   0.0  0
 GHN  CONST_06  C12  C13  C8   C6    180.00   0.0  0
 GHN  CONST_07  C8   C9   C10  C11     0.00   0.0  0
 GHN  CONST_08  C8   C13  C12  C11     0.00   0.0  0
 GHN  CONST_09  C9   C8   C6   C7      0.00   0.0  0
 GHN  CONST_10  C13  C8   C6   C7    180.00   0.0  0
 GHN  CONST_11  N1   C5   S1   C7      0.00   0.0  0
 GHN  CONST_12  S1   C7   C6   C8    180.00   0.0  0
 GHN  CONST_13  C12  C11  C10  C9      0.00   0.0  0
 GHN  CONST_14  N1   C6   C8   C9    180.00   0.0  0
 GHN  CONST_15  C12  C13  C8   C9      0.00   0.0  0
 GHN  CONST_16  C13  C8   C9   C10     0.00   0.0  0
 GHN  CONST_17  C13  C12  C11  C10     0.00   0.0  0
 GHN  CONST_18  N1   C6   C8   C13     0.00   0.0  0
 GHN  CONST_19  S1   C7   C6   N1      0.00   0.0  0
 GHN  CONST_20  C6   N1   C5   C4    180.00   0.0  0
 GHN  CONST_21  C7   S1   C5   C4    180.00   0.0  0
 GHN  CONST_22  S2   C11  C10  C9    180.00   0.0  0
 GHN  CONST_23  S2   C11  C12  C13   180.00   0.0  0
 GHN  CONST_24  H5   C7   S1   C5    180.00   0.0  0
 GHN  CONST_25  H6   C9   C8   C6      0.00   0.0  0
 GHN  CONST_26  H9   C13  C8   C6      0.00   0.0  0
 GHN  CONST_27  H7   C10  C9   C8    180.00   0.0  0
 GHN  CONST_28  H8   C12  C13  C8    180.00   0.0  0
 GHN  Var_01    O4   S2   C11  C10   160.34  30.0  2
 GHN  Var_02    C3   C4   C5   N1    101.25  30.0  2
 GHN  Var_03    C11  S2   N2   C14    64.99  30.0  1
 GHN  Var_04    O2   C3   C4   C5      6.37  30.0  3
 GHN  Var_05    F2   C16  C15  C14  -179.04  30.0  3
 GHN  Var_06    C16  C15  C14  N2   -177.59  30.0  1
 GHN  Var_07    C1   C2   O1   C3    177.61  30.0  3
 GHN  Var_08    C15  C14  N2   S2    163.37  30.0  3
 GHN  Var_09    H11  C1   C2   O1    179.72  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
 GHN  plan-1  C4   0.020
 GHN  plan-1  C5   0.020
 GHN  plan-1  C6   0.020
 GHN  plan-1  C7   0.020
 GHN  plan-1  C8   0.020
 GHN  plan-1  N1   0.020
 GHN  plan-1  S1   0.020
 GHN  plan-1  H5   0.020
 GHN  plan-2  C6   0.020
 GHN  plan-2  C11  0.020
 GHN  plan-2  C8   0.020
 GHN  plan-2  C9   0.020
 GHN  plan-2  C10  0.020
 GHN  plan-2  C12  0.020
 GHN  plan-2  C13  0.020
 GHN  plan-2  H6   0.020
 GHN  plan-2  H7   0.020
 GHN  plan-2  H8   0.020
 GHN  plan-2  H9   0.020
 GHN  plan-2  S2   0.020
 GHN  plan-3  C4   0.020
 GHN  plan-3  C3   0.020
 GHN  plan-3  O1   0.020
 GHN  plan-3  O2   0.020

