# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 27 03:55:17 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-serine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc(sc1C(=O)N[C@@H](CO)C(O)=O)c2ccc(cc2)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
 EG6  EG6  N-({4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}carbonyl)-L-serine  ligand  37  25  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_EG6
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
 EG6  O01  O  O      0  -0.491   3.8706  -2.0853   0.4044
 EG6  C02  C  C      0   0.546   3.1814  -1.0972   0.1738
 EG6  N03  N  NH1    0  -0.657   3.6837   0.1284  -0.0046
 EG6  C04  C  CH1    0  -0.248   5.0698   0.4763   0.2069
 EG6  C05  C  CH2    0  -0.150   5.9674   0.0570  -0.9462
 EG6  O06  O  OH1    0  -0.673   5.5853   0.7733  -2.0984
 EG6  C10  C  CR5    0  -0.417   1.7091  -1.2240   0.0843
 EG6  C11  C  CR5    0   0.383   0.9799  -2.3832  -0.0271
 EG6  C12  C  CH3    0  -0.725   1.5083  -3.7759  -0.1191
 EG6  N13  N  N      0  -0.410  -0.3666  -2.1964  -0.0529
 EG6  C14  C  CR5    0   0.040  -0.7019  -0.9447   0.0405
 EG6  C15  C  CR6    0   0.100  -2.0860  -0.4749   0.0552
 EG6  C16  C  CR16   0  -0.266  -3.1236  -1.4056   0.0201
 EG6  C17  C  CR16   0  -0.260  -4.4429  -0.9887   0.0378
 EG6  C18  C  CR6    0  -0.203  -4.7433   0.3668   0.0883
 EG6  C19  C  CT     0   1.054  -6.1620   0.8388   0.1528
 EG6  F20  F  F      0  -0.302  -7.0312  -0.0927  -0.2481
 EG6  F21  F  F      0  -0.313  -6.5077   1.1823   1.4028
 EG6  F22  F  F      0  -0.309  -6.3633   1.9211  -0.6092
 EG6  C23  C  CR16   0  -0.248  -3.7152   1.3027   0.1241
 EG6  C24  C  CR16   0  -0.307  -2.3982   0.8836   0.1060
 EG6  S25  S  S2     0   0.255   0.6399   0.1237   0.1673
 EG6  H1   H  HCH1   0   0.254   5.4389  -0.0298   1.1053
 EG6  H2   H  HCH2   0   0.199   7.0044   0.2654  -0.6591
 EG6  H3   H  HCH2   0   0.206   5.8869  -1.0254  -1.0992
 EG6  H4   H  HOH1   0   0.453   6.1544   0.4992  -2.8226
 EG6  H5   H  HCH3   0   0.256   1.9123  -4.1072   0.8373
 EG6  H6   H  HCH3   0   0.248   0.7026  -4.4506  -0.4004
 EG6  H7   H  HCH3   0   0.253   2.3079  -3.8601  -0.8517
 EG6  H8   H  HCR6   0   0.273  -2.8994  -2.4623  -0.0196
 EG6  H9   H  HCR6   0   0.280  -5.2251  -1.7342   0.0112
 EG6  H10  H  HCR6   0   0.283  -3.9245   2.3634   0.1633
 EG6  H11  H  HCR6   0   0.270  -1.6182   1.6345   0.1288
 EG6  C1   C  C      0   0.432   5.1672   2.0089   0.4339
 EG6  O2   O  OC    -1  -0.601   6.2978   2.4359   0.7165
 EG6  O1   O  O      0  -0.593   4.1139   2.6646   0.3133
 EG6  H12  H  HNH1   0   0.389   3.0986   0.9417  -0.1510

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
 EG6  F22  C19  single    1.339  0.020  1.339
 EG6  F20  C19  single    1.336  0.020  1.336
 EG6  C19  F21  single    1.342  0.020  1.342
 EG6  C19  C18  single    1.497  0.020  1.497
 EG6  C23  C18  aromatic  1.391  0.020  1.391
 EG6  C23  C24  aromatic  1.382  0.020  1.382
 EG6  C18  C17  aromatic  1.389  0.020  1.389
 EG6  C24  C15  aromatic  1.395  0.020  1.395
 EG6  C17  C16  aromatic  1.384  0.020  1.384
 EG6  C15  C16  aromatic  1.394  0.020  1.394
 EG6  C15  C14  single    1.462  0.020  1.462
 EG6  N13  C14  aromatic  1.299  0.020  1.299
 EG6  N13  C11  aromatic  1.360  0.020  1.360
 EG6  C14  S25  aromatic  1.720  0.020  1.720
 EG6  C12  C11  single    1.492  0.020  1.492
 EG6  C11  C10  aromatic  1.374  0.020  1.374
 EG6  S25  C10  aromatic  1.722  0.020  1.722
 EG6  C10  C02  single    1.480  0.020  1.480
 EG6  N03  C02  single    1.336  0.020  1.336
 EG6  N03  C04  single    1.445  0.020  1.445
 EG6  C02  O01  double    1.227  0.020  1.227
 EG6  C04  C05  single    1.520  0.020  1.520
 EG6  C05  O06  single    1.409  0.020  1.409
 EG6  C04  H1   single    0.970  0.020  1.090
 EG6  C05  H2   single    0.970  0.020  1.090
 EG6  C05  H3   single    0.970  0.020  1.090
 EG6  O06  H4   single    0.850  0.020  0.980
 EG6  C12  H5   single    0.970  0.020  1.090
 EG6  C12  H6   single    0.970  0.020  1.090
 EG6  C12  H7   single    0.970  0.020  1.090
 EG6  C16  H8   single    0.930  0.020  1.080
 EG6  C17  H9   single    0.930  0.020  1.080
 EG6  C23  H10  single    0.930  0.020  1.080
 EG6  C24  H11  single    0.930  0.020  1.080
 EG6  C04  C1   single    1.552  0.020  1.552
 EG6  C1   O2   deloc     1.241  0.020  1.241
 EG6  C1   O1   deloc     1.246  0.020  1.246
 EG6  N03  H12  single    0.860  0.020  1.020

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
 EG6  C10  C02  N03  116.38  3.000
 EG6  N03  C02  O01  123.55  3.000
 EG6  C10  C02  O01  120.07  3.000
 EG6  H12  N03  C04  112.47  3.000
 EG6  H12  N03  C02  122.59  3.000
 EG6  C04  N03  C02  124.19  3.000
 EG6  C1   C04  H1   108.37  3.000
 EG6  C1   C04  C05  110.25  3.000
 EG6  H1   C04  C05  107.20  3.000
 EG6  C1   C04  N03  108.62  3.000
 EG6  H1   C04  N03  109.40  3.000
 EG6  C05  C04  N03  112.89  3.000
 EG6  H3   C05  H2   107.09  3.000
 EG6  H3   C05  O06  111.58  3.000
 EG6  H2   C05  O06  111.97  3.000
 EG6  H3   C05  C04  109.56  3.000
 EG6  H2   C05  C04  107.91  3.000
 EG6  O06  C05  C04  108.65  3.000
 EG6  H4   O06  C05  108.09  3.000
 EG6  S25  C10  C11  109.55  3.000
 EG6  S25  C10  C02  123.19  3.000
 EG6  C11  C10  C02  127.23  3.000
 EG6  N13  C11  C12  118.54  3.000
 EG6  C12  C11  C10  127.18  3.000
 EG6  N13  C11  C10  114.28  3.000
 EG6  H7   C12  H6   108.80  3.000
 EG6  H7   C12  H5   107.16  3.000
 EG6  H6   C12  H5   108.23  3.000
 EG6  H7   C12  C11  111.97  3.000
 EG6  H6   C12  C11  109.42  3.000
 EG6  H5   C12  C11  111.15  3.000
 EG6  C14  N13  C11  112.75  3.000
 EG6  S25  C14  C15  122.57  3.000
 EG6  S25  C14  N13  113.73  3.000
 EG6  C15  C14  N13  123.70  3.000
 EG6  C24  C15  C16  118.98  3.000
 EG6  C16  C15  C14  119.33  3.000
 EG6  C24  C15  C14  121.69  3.000
 EG6  H8   C16  C17  119.52  3.000
 EG6  H8   C16  C15  119.94  3.000
 EG6  C17  C16  C15  120.54  3.000
 EG6  H9   C17  C18  121.15  3.000
 EG6  H9   C17  C16  118.81  3.000
 EG6  C18  C17  C16  120.04  3.000
 EG6  C23  C18  C19  119.18  3.000
 EG6  C23  C18  C17  119.84  3.000
 EG6  C19  C18  C17  120.95  3.000
 EG6  F22  C19  F21  106.53  3.000
 EG6  F21  C19  F20  106.89  3.000
 EG6  F22  C19  F20  107.16  3.000
 EG6  F21  C19  C18  111.42  3.000
 EG6  F20  C19  C18  112.58  3.000
 EG6  F22  C19  C18  111.90  3.000
 EG6  H10  C23  C24  118.82  3.000
 EG6  H10  C23  C18  121.18  3.000
 EG6  C24  C23  C18  120.00  3.000
 EG6  H11  C24  C23  118.41  3.000
 EG6  H11  C24  C15  120.99  3.000
 EG6  C23  C24  C15  120.60  3.000
 EG6  C14  S25  C10   89.69  3.000
 EG6  O1   C1   O2   127.65  3.000
 EG6  O1   C1   C04  116.88  3.000
 EG6  O2   C1   C04  115.47  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
 EG6  CONST_01  C14  N13  C11  C10     0.00   0.0  0
 EG6  CONST_02  C15  C14  S25  C10   180.00   0.0  0
 EG6  CONST_03  N13  C14  S25  C10     0.00   0.0  0
 EG6  CONST_04  C15  C14  N13  C11   180.00   0.0  0
 EG6  CONST_05  S25  C14  N13  C11     0.00   0.0  0
 EG6  CONST_06  C14  S25  C10  C11     0.00   0.0  0
 EG6  CONST_07  C24  C15  C14  N13   180.00   0.0  0
 EG6  CONST_08  C16  C15  C14  N13     0.00   0.0  0
 EG6  CONST_09  S25  C10  C11  N13     0.00   0.0  0
 EG6  CONST_10  C23  C24  C15  C14   180.00   0.0  0
 EG6  CONST_11  C17  C16  C15  C14   180.00   0.0  0
 EG6  CONST_12  C18  C23  C24  C15     0.00   0.0  0
 EG6  CONST_13  C18  C17  C16  C15     0.00   0.0  0
 EG6  CONST_14  C23  C18  C17  C16     0.00   0.0  0
 EG6  CONST_15  C23  C24  C15  C16     0.00   0.0  0
 EG6  CONST_16  S25  C14  C15  C16   180.00   0.0  0
 EG6  CONST_17  C24  C23  C18  C17     0.00   0.0  0
 EG6  CONST_18  C24  C15  C16  C17     0.00   0.0  0
 EG6  CONST_19  S25  C14  C15  C24     0.00   0.0  0
 EG6  CONST_20  N13  C11  C10  C02   180.00   0.0  0
 EG6  CONST_21  C14  S25  C10  C02   180.00   0.0  0
 EG6  CONST_22  C14  N13  C11  C12   180.00   0.0  0
 EG6  CONST_23  S25  C10  C11  C12   180.00   0.0  0
 EG6  CONST_24  C19  C18  C17  C16   180.00   0.0  0
 EG6  CONST_25  C24  C23  C18  C19   180.00   0.0  0
 EG6  CONST_26  H11  C24  C15  C14     0.00   0.0  0
 EG6  CONST_27  H8   C16  C15  C14     0.00   0.0  0
 EG6  CONST_28  H10  C23  C24  C15   180.00   0.0  0
 EG6  CONST_29  H9   C17  C16  C15   180.00   0.0  0
 EG6  CONST_30  C10  C02  N03  C04   180.00   0.0  0
 EG6  CONST_31  H12  N03  C02  C10     0.00   0.0  0
 EG6  CONST_32  C04  N03  C02  O01     0.00   0.0  0
 EG6  Var_01    C11  C10  C02  O01   -13.73  30.0  2
 EG6  Var_02    F22  C19  C18  C17  -139.90  30.0  3
 EG6  Var_03    H5   C12  C11  C10    72.01  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
 EG6  chir_01  C04  N03  C05  C1  negativ

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
 EG6  plan-1  C02  0.020
 EG6  plan-1  C10  0.020
 EG6  plan-1  C11  0.020
 EG6  plan-1  C12  0.020
 EG6  plan-1  N13  0.020
 EG6  plan-1  C14  0.020
 EG6  plan-1  C15  0.020
 EG6  plan-1  S25  0.020
 EG6  plan-2  C14  0.020
 EG6  plan-2  C15  0.020
 EG6  plan-2  C16  0.020
 EG6  plan-2  C17  0.020
 EG6  plan-2  C18  0.020
 EG6  plan-2  C19  0.020
 EG6  plan-2  C23  0.020
 EG6  plan-2  C24  0.020
 EG6  plan-2  H8   0.020
 EG6  plan-2  H9   0.020
 EG6  plan-2  H10  0.020
 EG6  plan-2  H11  0.020
 EG6  plan-3  O01  0.020
 EG6  plan-3  C02  0.020
 EG6  plan-3  N03  0.020
 EG6  plan-3  C04  0.020
 EG6  plan-3  C10  0.020
 EG6  plan-3  H12  0.020
 EG6  plan-4  C04  0.020
 EG6  plan-4  C1   0.020
 EG6  plan-4  O2   0.020
 EG6  plan-4  O1   0.020

