# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 18:47:50 2020
#   Inital geometry file: a 124 line input string
#   Ligand name: N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-tyrosine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc(sc1C(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O)c3ccc(cc3)C(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
 WEF  WEF  N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-tyrosine  ligand  47  31  .  2021-08-24  2021-08-24  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_WEF
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
 WEF  O01  O  O      0  -0.483   3.1186  -1.8660  -1.9019
 WEF  C02  C  C      0   0.537   2.4852  -1.5703  -0.8972
 WEF  N03  N  NH1    0  -0.622   3.0402  -1.2352   0.2741
 WEF  C04  C  CH1    0  -0.195   4.4626  -1.1614   0.4926
 WEF  C05  C  CH2    0  -0.545   4.7731   0.0192   1.4244
 WEF  C06  C  CR6    0   0.143   4.2461   1.3191   0.8870
 WEF  C07  C  CR16   0  -0.305   3.0111   1.8252   1.2846
 WEF  C08  C  CR16   0  -0.319   2.4924   2.9922   0.7460
 WEF  C09  C  CR6    0   0.332   3.2129   3.6897  -0.2193
 WEF  O10  O  OH1    0  -0.637   2.6711   4.8218  -0.7200
 WEF  C11  C  CR16   0  -0.371   4.4522   3.2042  -0.6270
 WEF  C12  C  CR16   0  -0.295   4.9525   2.0329  -0.0762
 WEF  C13  C  C      0   0.414   5.0656  -2.4857   1.0294
 WEF  O14  O  O      0  -0.588   4.2927  -3.4420   1.1983
 WEF  O15  O  OC    -1  -0.612   6.2942  -2.4543   1.2365
 WEF  C16  C  CR5    0  -0.430   1.0055  -1.5025  -0.9347
 WEF  C17  C  CR5    0   0.379   0.1446  -2.2183  -1.7252
 WEF  C18  C  CH3    0  -0.724   0.5033  -3.2955  -2.6917
 WEF  N19  N  N      0  -0.407  -1.1645  -1.8772  -1.5792
 WEF  C20  C  CR5    0   0.029  -1.3374  -0.9219  -0.7163
 WEF  C21  C  CR6    0   0.103  -2.6405  -0.3391  -0.3994
 WEF  C22  C  CR16   0  -0.268  -3.7615  -0.7296  -1.1304
 WEF  C23  C  CR16   0  -0.261  -5.0027  -0.1778  -0.8636
 WEF  C24  C  CR6    0  -0.201  -5.1395   0.7702   0.1422
 WEF  C25  C  CT     0   1.053  -6.4590   1.4191   0.4195
 WEF  F26  F  F      0  -0.310  -6.7023   1.5120   1.7331
 WEF  F27  F  F      0  -0.313  -6.4995   2.6700  -0.0644
 WEF  F28  F  F      0  -0.301  -7.4830   0.7578  -0.1260
 WEF  C29  C  CR16   0  -0.248  -4.0278   1.1623   0.8808
 WEF  C30  C  CR16   0  -0.309  -2.7900   0.6093   0.6128
 WEF  S31  S  S2     0   0.267   0.1236  -0.3568   0.0006
 WEF  H1   H  HNH1   0   0.392   2.4578  -1.2381   1.0973
 WEF  H2   H  HCH1   0   0.251   4.9271  -0.9533  -0.4748
 WEF  H3   H  HCH2   0   0.245   4.3494  -0.1774   2.4146
 WEF  H4   H  HCH2   0   0.256   5.8545   0.0660   1.5504
 WEF  H5   H  HCR6   0   0.242   2.4354   1.3009   2.0390
 WEF  H6   H  HCR6   0   0.256   1.5279   3.3630   1.0708
 WEF  H7   H  HOH1   0   0.471   3.2568   5.2105  -1.3787
 WEF  H8   H  HCR6   0   0.265   5.0317   3.7385  -1.3719
 WEF  H9   H  HCR6   0   0.247   5.9193   1.6726  -0.4097
 WEF  H11  H  HCH3   0   0.253   1.4468  -3.7719  -2.4436
 WEF  H12  H  HCH3   0   0.249  -0.2805  -4.0508  -2.7127
 WEF  H13  H  HCH3   0   0.257   0.5962  -2.8881  -3.6999
 WEF  H14  H  HCR6   0   0.274  -3.6617  -1.4643  -1.9168
 WEF  H15  H  HCR6   0   0.278  -5.8519  -0.4962  -1.4522
 WEF  H16  H  HCR6   0   0.283  -4.1120   1.8970   1.6704
 WEF  H17  H  HCR6   0   0.270  -1.9440   0.9268   1.2102

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
 WEF  F26  C25  single    1.339  0.020  1.339
 WEF  F28  C25  single    1.335  0.020  1.335
 WEF  C25  F27  single    1.342  0.020  1.342
 WEF  C25  C24  single    1.496  0.020  1.496
 WEF  C24  C29  aromatic  1.391  0.020  1.391
 WEF  C24  C23  aromatic  1.389  0.020  1.389
 WEF  C29  C30  aromatic  1.382  0.020  1.382
 WEF  C23  C22  aromatic  1.384  0.020  1.384
 WEF  C30  C21  aromatic  1.395  0.020  1.395
 WEF  C22  C21  aromatic  1.394  0.020  1.394
 WEF  C21  C20  single    1.462  0.020  1.462
 WEF  C20  N19  aromatic  1.299  0.020  1.299
 WEF  C20  S31  aromatic  1.723  0.020  1.723
 WEF  N19  C17  aromatic  1.361  0.020  1.361
 WEF  C17  C18  single    1.491  0.020  1.491
 WEF  C17  C16  aromatic  1.371  0.020  1.371
 WEF  S31  C16  aromatic  1.722  0.020  1.722
 WEF  C16  C02  single    1.482  0.020  1.482
 WEF  C02  N03  single    1.339  0.020  1.339
 WEF  C02  O01  double    1.224  0.020  1.224
 WEF  N03  C04  single    1.441  0.020  1.441
 WEF  O14  C13  deloc     1.241  0.020  1.241
 WEF  C11  C12  aromatic  1.388  0.020  1.388
 WEF  C11  C09  aromatic  1.392  0.020  1.392
 WEF  C12  C06  aromatic  1.391  0.020  1.391
 WEF  C13  C04  single    1.551  0.020  1.551
 WEF  C13  O15  deloc     1.246  0.020  1.246
 WEF  C04  C05  single    1.536  0.020  1.536
 WEF  O10  C09  single    1.351  0.020  1.351
 WEF  C09  C08  aromatic  1.392  0.020  1.392
 WEF  C06  C05  single    1.502  0.020  1.502
 WEF  C06  C07  aromatic  1.393  0.020  1.393
 WEF  C08  C07  aromatic  1.386  0.020  1.386
 WEF  N03  H1   single    0.860  0.020  1.020
 WEF  C04  H2   single    0.970  0.020  1.090
 WEF  C05  H3   single    0.970  0.020  1.090
 WEF  C05  H4   single    0.970  0.020  1.090
 WEF  C07  H5   single    0.930  0.020  1.080
 WEF  C08  H6   single    0.930  0.020  1.080
 WEF  O10  H7   single    0.850  0.020  0.980
 WEF  C11  H8   single    0.930  0.020  1.080
 WEF  C12  H9   single    0.930  0.020  1.080
 WEF  C18  H11  single    0.970  0.020  1.090
 WEF  C18  H12  single    0.970  0.020  1.090
 WEF  C18  H13  single    0.970  0.020  1.090
 WEF  C22  H14  single    0.930  0.020  1.080
 WEF  C23  H15  single    0.930  0.020  1.080
 WEF  C29  H16  single    0.930  0.020  1.080
 WEF  C30  H17  single    0.930  0.020  1.080

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
 WEF  C16  C02  N03  115.13  3.000
 WEF  N03  C02  O01  124.34  3.000
 WEF  C16  C02  O01  120.47  3.000
 WEF  H1   N03  C04  116.52  3.000
 WEF  H1   N03  C02  118.30  3.000
 WEF  C04  N03  C02  123.69  3.000
 WEF  H2   C04  C13  107.67  3.000
 WEF  H2   C04  C05  107.74  3.000
 WEF  C13  C04  C05  111.58  3.000
 WEF  H2   C04  N03  107.16  3.000
 WEF  C05  C04  N03  109.33  3.000
 WEF  C13  C04  N03  113.11  3.000
 WEF  H4   C05  H3   106.69  3.000
 WEF  H4   C05  C06  110.63  3.000
 WEF  H3   C05  C06  110.07  3.000
 WEF  H4   C05  C04  107.69  3.000
 WEF  H3   C05  C04  109.42  3.000
 WEF  C06  C05  C04  112.16  3.000
 WEF  C12  C06  C07  117.48  3.000
 WEF  C07  C06  C05  121.56  3.000
 WEF  C12  C06  C05  120.90  3.000
 WEF  H5   C07  C08  118.61  3.000
 WEF  H5   C07  C06  119.59  3.000
 WEF  C08  C07  C06  121.79  3.000
 WEF  H6   C08  C09  119.82  3.000
 WEF  H6   C08  C07  120.33  3.000
 WEF  C09  C08  C07  119.85  3.000
 WEF  C11  C09  O10  122.72  3.000
 WEF  O10  C09  C08  117.99  3.000
 WEF  C11  C09  C08  119.29  3.000
 WEF  H7   O10  C09  110.35  3.000
 WEF  H8   C11  C12  119.72  3.000
 WEF  H8   C11  C09  120.34  3.000
 WEF  C12  C11  C09  119.94  3.000
 WEF  H9   C12  C11  118.68  3.000
 WEF  H9   C12  C06  119.68  3.000
 WEF  C11  C12  C06  121.65  3.000
 WEF  O15  C13  O14  127.64  3.000
 WEF  O15  C13  C04  114.78  3.000
 WEF  O14  C13  C04  117.58  3.000
 WEF  S31  C16  C17  109.82  3.000
 WEF  S31  C16  C02  121.88  3.000
 WEF  C17  C16  C02  128.16  3.000
 WEF  N19  C17  C18  118.82  3.000
 WEF  C18  C17  C16  126.88  3.000
 WEF  N19  C17  C16  114.30  3.000
 WEF  H13  C18  H12  107.61  3.000
 WEF  H13  C18  H11  107.52  3.000
 WEF  H12  C18  H11  109.00  3.000
 WEF  H13  C18  C17  110.46  3.000
 WEF  H12  C18  C17  109.91  3.000
 WEF  H11  C18  C17  112.21  3.000
 WEF  C20  N19  C17  112.57  3.000
 WEF  S31  C20  C21  122.33  3.000
 WEF  S31  C20  N19  113.88  3.000
 WEF  C21  C20  N19  123.76  3.000
 WEF  C30  C21  C22  118.99  3.000
 WEF  C22  C21  C20  119.43  3.000
 WEF  C30  C21  C20  121.58  3.000
 WEF  H14  C22  C23  119.61  3.000
 WEF  H14  C22  C21  119.84  3.000
 WEF  C23  C22  C21  120.55  3.000
 WEF  H15  C23  C24  121.19  3.000
 WEF  H15  C23  C22  118.81  3.000
 WEF  C24  C23  C22  120.00  3.000
 WEF  C29  C24  C25  118.95  3.000
 WEF  C29  C24  C23  119.88  3.000
 WEF  C25  C24  C23  121.13  3.000
 WEF  F28  C25  F27  106.93  3.000
 WEF  F27  C25  F26  106.47  3.000
 WEF  F28  C25  F26  107.21  3.000
 WEF  F27  C25  C24  111.34  3.000
 WEF  F28  C25  C24  112.69  3.000
 WEF  F26  C25  C24  111.84  3.000
 WEF  H16  C29  C30  118.88  3.000
 WEF  H16  C29  C24  121.12  3.000
 WEF  C30  C29  C24  120.00  3.000
 WEF  H17  C30  C29  118.38  3.000
 WEF  H17  C30  C21  121.04  3.000
 WEF  C29  C30  C21  120.58  3.000
 WEF  C20  S31  C16   89.43  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
 WEF  CONST_01  C09  C11  C12  C06    0.00   0.0  0
 WEF  CONST_02  C09  C08  C07  C06    0.00   0.0  0
 WEF  CONST_03  C11  C12  C06  C07    0.00   0.0  0
 WEF  CONST_04  C11  C09  C08  C07    0.00   0.0  0
 WEF  CONST_05  C12  C11  C09  C08    0.00   0.0  0
 WEF  CONST_06  C12  C06  C07  C08    0.00   0.0  0
 WEF  CONST_07  C20  N19  C17  C16    0.00   0.0  0
 WEF  CONST_08  C21  C20  S31  C16  180.00   0.0  0
 WEF  CONST_09  N19  C20  S31  C16    0.00   0.0  0
 WEF  CONST_10  C21  C20  N19  C17  180.00   0.0  0
 WEF  CONST_11  S31  C20  N19  C17    0.00   0.0  0
 WEF  CONST_12  C20  S31  C16  C17    0.00   0.0  0
 WEF  CONST_13  C30  C21  C20  N19  180.00   0.0  0
 WEF  CONST_14  C22  C21  C20  N19    0.00   0.0  0
 WEF  CONST_15  S31  C16  C17  N19    0.00   0.0  0
 WEF  CONST_16  C29  C30  C21  C20  180.00   0.0  0
 WEF  CONST_17  C23  C22  C21  C20  180.00   0.0  0
 WEF  CONST_18  C24  C29  C30  C21    0.00   0.0  0
 WEF  CONST_19  C24  C23  C22  C21    0.00   0.0  0
 WEF  CONST_20  C29  C24  C23  C22    0.00   0.0  0
 WEF  CONST_21  C29  C30  C21  C22    0.00   0.0  0
 WEF  CONST_22  S31  C20  C21  C22  180.00   0.0  0
 WEF  CONST_23  C30  C29  C24  C23    0.00   0.0  0
 WEF  CONST_24  C30  C21  C22  C23    0.00   0.0  0
 WEF  CONST_25  S31  C20  C21  C30    0.00   0.0  0
 WEF  CONST_26  N19  C17  C16  C02  180.00   0.0  0
 WEF  CONST_27  C20  S31  C16  C02  180.00   0.0  0
 WEF  CONST_28  C11  C12  C06  C05  180.00   0.0  0
 WEF  CONST_29  C08  C07  C06  C05  180.00   0.0  0
 WEF  CONST_30  O10  C09  C08  C07  180.00   0.0  0
 WEF  CONST_31  C12  C11  C09  O10  180.00   0.0  0
 WEF  CONST_32  C20  N19  C17  C18  180.00   0.0  0
 WEF  CONST_33  S31  C16  C17  C18  180.00   0.0  0
 WEF  CONST_34  C25  C24  C23  C22  180.00   0.0  0
 WEF  CONST_35  C30  C29  C24  C25  180.00   0.0  0
 WEF  CONST_36  H8   C11  C12  C06  180.00   0.0  0
 WEF  CONST_37  H6   C08  C07  C06  180.00   0.0  0
 WEF  CONST_38  H9   C12  C06  C07  180.00   0.0  0
 WEF  CONST_39  H5   C07  C08  C09  180.00   0.0  0
 WEF  CONST_40  H17  C30  C21  C20    0.00   0.0  0
 WEF  CONST_41  H14  C22  C21  C20    0.00   0.0  0
 WEF  CONST_42  H16  C29  C30  C21  180.00   0.0  0
 WEF  CONST_43  H15  C23  C22  C21  180.00   0.0  0
 WEF  CONST_44  C16  C02  N03  C04  180.00   0.0  0
 WEF  CONST_46  C04  N03  C02  O01    0.00   0.0  0
 WEF  Var_01    C17  C16  C02  O01   29.82  30.0  1
 WEF  Var_02    C12  C06  C05  C04  -81.55  30.0  3
 WEF  Var_03    F26  C25  C24  C23  137.23  30.0  3
 WEF  Var_04    H11  C18  C17  C16   24.24  30.0  2

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 WEF  chir_01  C04  N03  C13  C05  positiv

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
 WEF  plan-1  C02  0.020
 WEF  plan-1  C16  0.020
 WEF  plan-1  C17  0.020
 WEF  plan-1  C18  0.020
 WEF  plan-1  N19  0.020
 WEF  plan-1  C20  0.020
 WEF  plan-1  C21  0.020
 WEF  plan-1  S31  0.020
 WEF  plan-2  C05  0.020
 WEF  plan-2  C06  0.020
 WEF  plan-2  C07  0.020
 WEF  plan-2  C08  0.020
 WEF  plan-2  C09  0.020
 WEF  plan-2  O10  0.020
 WEF  plan-2  C11  0.020
 WEF  plan-2  C12  0.020
 WEF  plan-2  H5   0.020
 WEF  plan-2  H6   0.020
 WEF  plan-2  H8   0.020
 WEF  plan-2  H9   0.020
 WEF  plan-3  C20  0.020
 WEF  plan-3  C21  0.020
 WEF  plan-3  C22  0.020
 WEF  plan-3  C23  0.020
 WEF  plan-3  C24  0.020
 WEF  plan-3  C25  0.020
 WEF  plan-3  C29  0.020
 WEF  plan-3  C30  0.020
 WEF  plan-3  H14  0.020
 WEF  plan-3  H15  0.020
 WEF  plan-3  H16  0.020
 WEF  plan-3  H17  0.020
 WEF  plan-4  O01  0.020
 WEF  plan-4  C02  0.020
 WEF  plan-4  N03  0.020
 WEF  plan-4  C04  0.020
 WEF  plan-4  C16  0.020
 WEF  plan-4  H1   0.020
 WEF  plan-5  C04  0.020
 WEF  plan-5  C13  0.020
 WEF  plan-5  O14  0.020
 WEF  plan-5  O15  0.020

