# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon May  4 10:53:47 2020
#   Inital geometry file: a 108 line input string
#   Ligand name: ethyl 2-[4-[4-[3,3,3-tris(fluoranyl)propylcarbamoyl]phenyl]-1,3-thiazol-2-yl]ethanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCOC(=O)Cc1scc(n1)c2ccc(cc2)C(=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
 GH2  GH2  'ethyl 2-[4-[4-[3,3,3-tris(fluoranyl)propylcarbamoyl]phenyl]-1,3-thiazol-2-yl]ethanoate'  ligand  43  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 PERFECT
;

data_comp_GH2
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
 GH2  C4   C  CH2   0  -0.683  -5.6534   0.1822  -0.8042
 GH2  C5   C  CR5   0   0.074  -4.3834   0.8586  -0.4255
 GH2  C6   C  CR5   0   0.361  -2.2198   1.1551  -0.1123
 GH2  C11  C  CR6   0  -0.042   1.8391  -0.1760  -0.2939
 GH2  C7   C  CR15  0  -0.575  -2.6592   2.3589   0.3587
 GH2  C8   C  CR6   0   0.057  -0.8248   0.7070  -0.1764
 GH2  C9   C  CR16  0  -0.311   0.2327   1.6021  -0.0117
 GH2  C10  C  CR16  0  -0.271   1.5452   1.1683  -0.0724
 GH2  C12  C  CR16  0  -0.251   0.7855  -1.0742  -0.4413
 GH2  C13  C  CR16  0  -0.284  -0.5267  -0.6387  -0.3980
 GH2  N1   N  N     0  -0.387  -3.2156   0.3224  -0.5475
 GH2  N2   N  NH1   0  -0.649   4.1837   0.1530  -0.7517
 GH2  C3   C  C     0   0.612  -6.3393  -0.4451   0.3908
 GH2  C1   C  CH3   0  -0.690  -9.2029  -2.6601   0.3206
 GH2  O1   O  O2    0  -0.451  -7.3665  -1.1798   0.0083
 GH2  O2   O  O     0  -0.438  -5.9960  -0.2883   1.5335
 GH2  S1   S  S2    0   0.260  -4.3595   2.4474   0.2447
 GH2  O3   O  O     0  -0.486   3.4827  -1.8641  -0.0349
 GH2  C15  C  CH2   0  -0.305   5.5816  -0.2005  -0.8051
 GH2  C16  C  CH2   0  -0.648   6.2459  -0.0421   0.5643
 GH2  C17  C  CT    0   0.990   7.7095  -0.3808   0.5536
 GH2  F1   F  F     0  -0.309   8.2608  -0.2543   1.7695
 GH2  F2   F  F     0  -0.314   7.9396  -1.6432   0.1561
 GH2  F3   F  F     0  -0.315   8.4132   0.4106  -0.2728
 GH2  H1   H  HCH2  0   0.320  -6.3496   0.8796  -1.2781
 GH2  H2   H  HCH2  0   0.320  -5.4379  -0.5902  -1.5446
 GH2  H3   H  HCR5  0   0.310  -2.0863   3.1764   0.7670
 GH2  H4   H  HCR6  0   0.259   0.0404   2.6534   0.1588
 GH2  H5   H  HCR6  0   0.262   2.3321   1.8964   0.0782
 GH2  H6   H  HCR6  0   0.262   0.9906  -2.1245  -0.5999
 GH2  H7   H  HCR6  0   0.260  -1.3291  -1.3519  -0.5276
 GH2  H8   H  HNH1  0   0.414   3.9250   1.0729  -1.0662
 GH2  H9   H  HCH3  0   0.238  -9.8730  -2.0258  -0.2592
 GH2  H10  H  HCH3  0   0.238  -8.7667  -3.4070  -0.3427
 GH2  H11  H  HCH3  0   0.242  -9.8011  -3.1838   1.0654
 GH2  H12  H  HCH2  0   0.239  -8.5842  -1.1122   1.6892
 GH2  H13  H  HCH2  0   0.239  -7.4837  -2.4926   1.6128
 GH2  H14  H  HCH2  0   0.261   5.6810  -1.2239  -1.1665
 GH2  H15  H  HCH2  0   0.274   6.0528   0.4513  -1.5387
 GH2  H16  H  HCH2  0   0.284   6.1341   0.9867   0.9117
 GH2  H17  H  HCH2  0   0.286   5.7541  -0.6877   1.2938
 GH2  C14  C  C     0   0.532   3.2345  -0.7057  -0.3417
 GH2  C2   C  CH2   0  -0.181  -8.1388  -1.8514   1.0208

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
 GH2  F2   C17  single    1.343  0.020  1.343
 GH2  F1   C17  single    1.341  0.020  1.341
 GH2  O3   C14  double    1.224  0.020  1.224
 GH2  C17  F3   single    1.343  0.020  1.343
 GH2  C17  C16  single    1.502  0.020  1.502
 GH2  C10  C9   aromatic  1.384  0.020  1.384
 GH2  C10  C11  aromatic  1.394  0.020  1.394
 GH2  C16  C15  single    1.530  0.020  1.530
 GH2  C14  C11  single    1.493  0.020  1.493
 GH2  C14  N2   single    1.344  0.020  1.344
 GH2  C15  N2   single    1.443  0.020  1.443
 GH2  C9   C8   aromatic  1.395  0.020  1.395
 GH2  C11  C12  aromatic  1.392  0.020  1.392
 GH2  O2   C3   double    1.203  0.020  1.203
 GH2  C4   C3   single    1.514  0.020  1.514
 GH2  C4   C5   single    1.488  0.020  1.488
 GH2  N1   C5   aromatic  1.291  0.020  1.291
 GH2  N1   C6   aromatic  1.369  0.020  1.369
 GH2  C8   C6   single    1.467  0.020  1.467
 GH2  C8   C13  aromatic  1.396  0.020  1.396
 GH2  C3   O1   single    1.320  0.020  1.320
 GH2  C12  C13  aromatic  1.383  0.020  1.383
 GH2  C5   S1   aromatic  1.725  0.020  1.725
 GH2  C6   C7   aromatic  1.365  0.020  1.365
 GH2  O1   C2   single    1.440  0.020  1.440
 GH2  C2   C1   single    1.509  0.020  1.509
 GH2  C7   S1   aromatic  1.706  0.020  1.706
 GH2  C4   H1   single    0.970  0.020  1.090
 GH2  C4   H2   single    0.970  0.020  1.090
 GH2  C7   H3   single    0.930  0.020  1.080
 GH2  C9   H4   single    0.930  0.020  1.080
 GH2  C10  H5   single    0.930  0.020  1.080
 GH2  C12  H6   single    0.930  0.020  1.080
 GH2  C13  H7   single    0.930  0.020  1.080
 GH2  N2   H8   single    0.860  0.020  1.020
 GH2  C1   H9   single    0.970  0.020  1.090
 GH2  C1   H10  single    0.970  0.020  1.090
 GH2  C1   H11  single    0.970  0.020  1.090
 GH2  C2   H12  single    0.970  0.020  1.090
 GH2  C2   H13  single    0.970  0.020  1.090
 GH2  C15  H14  single    0.970  0.020  1.090
 GH2  C15  H15  single    0.970  0.020  1.090
 GH2  C16  H16  single    0.970  0.020  1.090
 GH2  C16  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
 GH2  H2   C4   H1   106.44  3.000
 GH2  H2   C4   C3   109.37  3.000
 GH2  H1   C4   C3   108.54  3.000
 GH2  H2   C4   C5   109.01  3.000
 GH2  H1   C4   C5   111.34  3.000
 GH2  C3   C4   C5   111.97  3.000
 GH2  S1   C5   N1   114.01  3.000
 GH2  S1   C5   C4   121.97  3.000
 GH2  N1   C5   C4   124.01  3.000
 GH2  N1   C6   C8   119.48  3.000
 GH2  C8   C6   C7   126.20  3.000
 GH2  N1   C6   C7   114.32  3.000
 GH2  C12  C11  C10  118.65  3.000
 GH2  C12  C11  C14  118.35  3.000
 GH2  C10  C11  C14  122.97  3.000
 GH2  H3   C7   S1   121.02  3.000
 GH2  H3   C7   C6   128.90  3.000
 GH2  S1   C7   C6   110.08  3.000
 GH2  C13  C8   C9   118.38  3.000
 GH2  C13  C8   C6   120.30  3.000
 GH2  C9   C8   C6   121.32  3.000
 GH2  H4   C9   C10  118.68  3.000
 GH2  H4   C9   C8   120.48  3.000
 GH2  C10  C9   C8   120.84  3.000
 GH2  H5   C10  C9   118.20  3.000
 GH2  H5   C10  C11  121.16  3.000
 GH2  C9   C10  C11  120.62  3.000
 GH2  H6   C12  C13  119.35  3.000
 GH2  H6   C12  C11  119.89  3.000
 GH2  C13  C12  C11  120.76  3.000
 GH2  H7   C13  C12  119.51  3.000
 GH2  H7   C13  C8   119.76  3.000
 GH2  C12  C13  C8   120.73  3.000
 GH2  C6   N1   C5   112.04  3.000
 GH2  H8   N2   C15  117.50  3.000
 GH2  H8   N2   C14  119.86  3.000
 GH2  C15  N2   C14  122.61  3.000
 GH2  O2   C3   O1   124.73  3.000
 GH2  O1   C3   C4   110.77  3.000
 GH2  O2   C3   C4   124.50  3.000
 GH2  H11  C1   H10  107.85  3.000
 GH2  H11  C1   H9   107.81  3.000
 GH2  H10  C1   H9   108.72  3.000
 GH2  H11  C1   C2   109.12  3.000
 GH2  H10  C1   C2   111.56  3.000
 GH2  H9   C1   C2   111.63  3.000
 GH2  C2   O1   C3   118.26  3.000
 GH2  C7   S1   C5    89.54  3.000
 GH2  H15  C15  H14  107.42  3.000
 GH2  H15  C15  C16  110.68  3.000
 GH2  H14  C15  C16  110.75  3.000
 GH2  H15  C15  N2   107.31  3.000
 GH2  H14  C15  N2   109.31  3.000
 GH2  C16  C15  N2   111.23  3.000
 GH2  H17  C16  H16  107.38  3.000
 GH2  H17  C16  C17  108.09  3.000
 GH2  H16  C16  C17  108.33  3.000
 GH2  H17  C16  C15  109.96  3.000
 GH2  H16  C16  C15  109.75  3.000
 GH2  C17  C16  C15  113.16  3.000
 GH2  F3   C17  F2   106.37  3.000
 GH2  F3   C17  F1   106.67  3.000
 GH2  F2   C17  F1   106.64  3.000
 GH2  F3   C17  C16  112.45  3.000
 GH2  F1   C17  C16  111.89  3.000
 GH2  F2   C17  C16  112.39  3.000
 GH2  O3   C14  N2   122.55  3.000
 GH2  N2   C14  C11  116.30  3.000
 GH2  O3   C14  C11  121.14  3.000
 GH2  H13  C2   H12  108.10  3.000
 GH2  H13  C2   O1   109.49  3.000
 GH2  H12  C2   O1   109.49  3.000
 GH2  H13  C2   C1   111.11  3.000
 GH2  H12  C2   C1   111.06  3.000
 GH2  O1   C2   C1   107.58  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
 GH2  CONST_01  C8   C6   N1   C5    180.00   0.0  0
 GH2  CONST_02  C7   C6   N1   C5      0.00   0.0  0
 GH2  CONST_03  C6   C7   S1   C5      0.00   0.0  0
 GH2  CONST_04  S1   C5   N1   C6      0.00   0.0  0
 GH2  CONST_05  C10  C9   C8   C6    180.00   0.0  0
 GH2  CONST_06  C12  C13  C8   C6    180.00   0.0  0
 GH2  CONST_07  C8   C9   C10  C11     0.00   0.0  0
 GH2  CONST_08  C8   C13  C12  C11     0.00   0.0  0
 GH2  CONST_09  C9   C8   C6   C7      0.00   0.0  0
 GH2  CONST_10  C13  C8   C6   C7    180.00   0.0  0
 GH2  CONST_11  N1   C5   S1   C7      0.00   0.0  0
 GH2  CONST_12  S1   C7   C6   C8    180.00   0.0  0
 GH2  CONST_13  C12  C11  C10  C9      0.00   0.0  0
 GH2  CONST_14  N1   C6   C8   C9    180.00   0.0  0
 GH2  CONST_15  C12  C13  C8   C9      0.00   0.0  0
 GH2  CONST_16  C13  C8   C9   C10     0.00   0.0  0
 GH2  CONST_17  C13  C12  C11  C10     0.00   0.0  0
 GH2  CONST_18  N1   C6   C8   C13     0.00   0.0  0
 GH2  CONST_19  S1   C7   C6   N1      0.00   0.0  0
 GH2  CONST_20  C6   N1   C5   C4    180.00   0.0  0
 GH2  CONST_21  C7   S1   C5   C4    180.00   0.0  0
 GH2  CONST_22  C9   C10  C11  C14   180.00   0.0  0
 GH2  CONST_23  C13  C12  C11  C14   180.00   0.0  0
 GH2  CONST_24  H3   C7   S1   C5    180.00   0.0  0
 GH2  CONST_25  H4   C9   C8   C6      0.00   0.0  0
 GH2  CONST_26  H7   C13  C8   C6      0.00   0.0  0
 GH2  CONST_27  H5   C10  C9   C8    180.00   0.0  0
 GH2  CONST_28  H6   C12  C13  C8    180.00   0.0  0
 GH2  CONST_29  C15  N2   C14  C11   180.00   0.0  0
 GH2  CONST_30  H8   N2   C14  C11     0.00   0.0  0
 GH2  CONST_31  C15  N2   C14  O3      0.00   0.0  0
 GH2  Var_01    O3   C14  C11  C10   152.08  30.0  2
 GH2  Var_02    C3   C4   C5   N1     97.70  30.0  1
 GH2  Var_03    O2   C3   C4   C5      8.32  30.0  3
 GH2  Var_04    C16  C15  N2   C14   -83.02  30.0  2
 GH2  Var_05    C17  C16  C15  N2   -179.18  30.0  1
 GH2  Var_06    C1   C2   O1   C3   -177.60  30.0  3
 GH2  Var_07    F2   C17  C16  C15   -59.03  30.0  3
 GH2  Var_08    H9   C1   C2   O1    -61.18  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
 GH2  plan-1  C4   0.020
 GH2  plan-1  C5   0.020
 GH2  plan-1  C6   0.020
 GH2  plan-1  C7   0.020
 GH2  plan-1  C8   0.020
 GH2  plan-1  N1   0.020
 GH2  plan-1  S1   0.020
 GH2  plan-1  H3   0.020
 GH2  plan-2  C6   0.020
 GH2  plan-2  C11  0.020
 GH2  plan-2  C8   0.020
 GH2  plan-2  C9   0.020
 GH2  plan-2  C10  0.020
 GH2  plan-2  C12  0.020
 GH2  plan-2  C13  0.020
 GH2  plan-2  H4   0.020
 GH2  plan-2  H5   0.020
 GH2  plan-2  H6   0.020
 GH2  plan-2  H7   0.020
 GH2  plan-2  C14  0.020
 GH2  plan-3  C11  0.020
 GH2  plan-3  N2   0.020
 GH2  plan-3  O3   0.020
 GH2  plan-3  C15  0.020
 GH2  plan-3  H8   0.020
 GH2  plan-3  C14  0.020
 GH2  plan-4  C4   0.020
 GH2  plan-4  C3   0.020
 GH2  plan-4  O1   0.020
 GH2  plan-4  O2   0.020

