# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Jul 23 04:23:16 2021
#   Inital geometry file: a 99 line input string
#   Ligand name: 3-[5-[3,5-bis(chloranyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCc1oc(c2cc(Cl)cc(Cl)c2)c(n1)c3ccccc3
#
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
 T2K  T2K  '3-[5-[3,5-bis(chloranyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid'  ligand  37  24  .  2022-03-23  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_T2K
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
 T2K  C2   C   CH2   0  -0.562  18.6432   7.0870  24.8966
 T2K  O2   O   OH1   0  -0.595  18.6842  10.1644  26.9191
 T2K  C4   C   CR5   0   0.128  17.6108   3.8428  26.0335
 T2K  C5   C   CR6   0   0.001  17.1287   2.9448  27.0845
 T2K  C6   C   CR16  0  -0.295  17.6522   3.0516  28.3734
 T2K  C    C   C     0   0.562  18.8675   9.4001  25.8488
 T2K  O    O   O     0  -0.442  19.3044   9.8165  24.8054
 T2K  C1   C   CH2   0  -0.586  18.4630   7.9769  26.1136
 T2K  C3   C   CR5   0   0.538  18.2381   5.6896  25.1856
 T2K  O1   O   O     0  -0.429  18.2251   4.8143  24.1740
 T2K  C11  C   CR5   0   0.346  17.8381   3.6254  24.7093
 T2K  C12  C   CR6   0  -0.031  17.7870   2.4773  23.8188
 T2K  C17  C   CR16  0  -0.249  17.4693   2.6476  22.4710
 T2K  C16  C   CR6   0  -0.030  17.4292   1.5402  21.6419
 T2K  CL1  CL  CL    0  -0.107  17.0326   1.7537  19.9730
 T2K  C15  C   CR16  0  -0.179  17.6916   0.2625  22.1086
 T2K  C14  C   CR6   0  -0.025  18.0138   0.1199  23.4496
 T2K  CL   CL  CL    0  -0.106  18.3690  -1.4575  24.0603
 T2K  C13  C   CR16  0  -0.265  18.0756   1.2028  24.3065
 T2K  N    N   N     0  -0.440  17.8889   5.1666  26.3083
 T2K  C10  C   CR16  0  -0.314  16.1304   2.0028  26.8351
 T2K  C9   C   CR16  0  -0.237  15.6840   1.1680  27.8483
 T2K  C8   C   CR16  0  -0.261  16.2215   1.2691  29.1253
 T2K  C7   C   CR16  0  -0.242  17.2039   2.2159  29.3853
 T2K  H1   H   HCH2  0   0.288  19.6857   7.0913  24.5671
 T2K  H2   H   HCH2  0   0.285  18.0551   7.4596  24.0544
 T2K  H3   H   HOH1  0   0.481  18.9519  11.0752  26.7259
 T2K  H4   H   HCR6  0   0.255  18.4190   3.7871  28.5802
 T2K  H5   H   HCH2  0   0.293  17.4226   7.9704  26.4478
 T2K  H6   H   HCH2  0   0.293  19.0468   7.6044  26.9594
 T2K  H7   H   HCR6  0   0.288  17.2415   3.6271  22.0738
 T2K  H8   H   HCR6  0   0.306  17.6509  -0.5931  21.4496
 T2K  H9   H   HCR6  0   0.292  18.3582   1.0595  25.3398
 T2K  H10  H   HCR6  0   0.259  15.6866   1.9297  25.8500
 T2K  H11  H   HCR6  0   0.261  14.9067   0.4437  27.6432
 T2K  H12  H   HCR6  0   0.260  15.8723   0.6165  29.9147
 T2K  H13  H   HCR6  0   0.260  17.6240   2.3038  30.3788

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
 T2K  CL1  C16  single    1.729  0.020  1.729
 T2K  C16  C15  aromatic  1.385  0.020  1.385
 T2K  C16  C17  aromatic  1.384  0.020  1.384
 T2K  C15  C14  aromatic  1.386  0.020  1.386
 T2K  C17  C12  aromatic  1.395  0.020  1.395
 T2K  C14  CL   single    1.728  0.020  1.728
 T2K  C14  C13  aromatic  1.382  0.020  1.382
 T2K  C12  C13  aromatic  1.395  0.020  1.395
 T2K  C12  C11  single    1.454  0.020  1.454
 T2K  O1   C11  aromatic  1.360  0.020  1.360
 T2K  O1   C3   aromatic  1.338  0.020  1.338
 T2K  C11  C4   aromatic  1.361  0.020  1.361
 T2K  O    C    double    1.205  0.020  1.205
 T2K  C2   C3   single    1.483  0.020  1.483
 T2K  C2   C1   single    1.518  0.020  1.518
 T2K  C3   N    aromatic  1.287  0.020  1.287
 T2K  C    O2   single    1.328  0.020  1.328
 T2K  C    C1   single    1.503  0.020  1.503
 T2K  C4   N    aromatic  1.380  0.020  1.380
 T2K  C4   C5   single    1.464  0.020  1.464
 T2K  C10  C5   aromatic  1.395  0.020  1.395
 T2K  C10  C9   aromatic  1.387  0.020  1.387
 T2K  C5   C6   aromatic  1.395  0.020  1.395
 T2K  C9   C8   aromatic  1.389  0.020  1.389
 T2K  C6   C7   aromatic  1.387  0.020  1.387
 T2K  C8   C7   aromatic  1.389  0.020  1.389
 T2K  C2   H1   single    0.970  0.020  1.090
 T2K  C2   H2   single    0.970  0.020  1.090
 T2K  O2   H3   single    0.850  0.020  0.980
 T2K  C6   H4   single    0.930  0.020  1.080
 T2K  C1   H5   single    0.970  0.020  1.090
 T2K  C1   H6   single    0.970  0.020  1.090
 T2K  C17  H7   single    0.930  0.020  1.080
 T2K  C15  H8   single    0.930  0.020  1.080
 T2K  C13  H9   single    0.930  0.020  1.080
 T2K  C10  H10  single    0.930  0.020  1.080
 T2K  C9   H11  single    0.930  0.020  1.080
 T2K  C8   H12  single    0.930  0.020  1.080
 T2K  C7   H13  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
 T2K  H2   C2   H1   106.23  3.000
 T2K  H2   C2   C3   108.93  3.000
 T2K  H1   C2   C3   108.84  3.000
 T2K  H2   C2   C1   110.74  3.000
 T2K  H1   C2   C1   110.63  3.000
 T2K  C3   C2   C1   111.32  3.000
 T2K  H3   O2   C    110.01  3.000
 T2K  N    C4   C11  108.25  3.000
 T2K  N    C4   C5   120.77  3.000
 T2K  C11  C4   C5   130.96  3.000
 T2K  C10  C5   C6   119.04  3.000
 T2K  C6   C5   C4   119.52  3.000
 T2K  C10  C5   C4   121.43  3.000
 T2K  H4   C6   C7   119.94  3.000
 T2K  H4   C6   C5   119.62  3.000
 T2K  C7   C6   C5   120.44  3.000
 T2K  C1   C    O    125.24  3.000
 T2K  C1   C    O2   111.46  3.000
 T2K  O    C    O2   123.30  3.000
 T2K  H6   C1   H5   105.65  3.000
 T2K  H6   C1   C    108.38  3.000
 T2K  H5   C1   C    108.40  3.000
 T2K  H6   C1   C2   110.92  3.000
 T2K  H5   C1   C2   110.77  3.000
 T2K  C    C1   C2   112.45  3.000
 T2K  N    C3   O1   113.03  3.000
 T2K  N    C3   C2   128.82  3.000
 T2K  O1   C3   C2   118.14  3.000
 T2K  C11  O1   C3   106.09  3.000
 T2K  C12  C11  O1   117.34  3.000
 T2K  O1   C11  C4   106.91  3.000
 T2K  C12  C11  C4   135.74  3.000
 T2K  C13  C12  C17  119.77  3.000
 T2K  C13  C12  C11  120.01  3.000
 T2K  C17  C12  C11  120.22  3.000
 T2K  H7   C17  C16  119.91  3.000
 T2K  H7   C17  C12  120.89  3.000
 T2K  C16  C17  C12  119.19  3.000
 T2K  C15  C16  CL1  118.86  3.000
 T2K  C15  C16  C17  122.05  3.000
 T2K  CL1  C16  C17  119.09  3.000
 T2K  H8   C15  C14  121.14  3.000
 T2K  H8   C15  C16  121.17  3.000
 T2K  C14  C15  C16  117.69  3.000
 T2K  C13  C14  CL   119.13  3.000
 T2K  C13  C14  C15  121.96  3.000
 T2K  CL   C14  C15  118.90  3.000
 T2K  H9   C13  C14  120.03  3.000
 T2K  H9   C13  C12  120.64  3.000
 T2K  C14  C13  C12  119.33  3.000
 T2K  C3   N    C4   105.71  3.000
 T2K  H10  C10  C9   119.48  3.000
 T2K  H10  C10  C5   120.10  3.000
 T2K  C9   C10  C5   120.41  3.000
 T2K  H11  C9   C8   120.06  3.000
 T2K  H11  C9   C10  119.72  3.000
 T2K  C8   C9   C10  120.22  3.000
 T2K  H12  C8   C7   120.18  3.000
 T2K  H12  C8   C9   120.12  3.000
 T2K  C7   C8   C9   119.69  3.000
 T2K  H13  C7   C8   120.12  3.000
 T2K  H13  C7   C6   119.69  3.000
 T2K  C8   C7   C6   120.19  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
 T2K  CONST_03  C3   O1   C11  C4     0.00   0.0  0
 T2K  CONST_04  O1   C3   N    C4     0.00   0.0  0
 T2K  CONST_05  C9   C10  C5   C4   180.00   0.0  0
 T2K  CONST_06  C7   C6   C5   C4   180.00   0.0  0
 T2K  CONST_07  C12  C11  C4   C5     0.00   0.0  0
 T2K  CONST_08  O1   C11  C4   C5   180.00   0.0  0
 T2K  CONST_09  C3   N    C4   C5   180.00   0.0  0
 T2K  CONST_10  C8   C9   C10  C5     0.00   0.0  0
 T2K  CONST_11  C8   C7   C6   C5     0.00   0.0  0
 T2K  CONST_14  C9   C10  C5   C6     0.00   0.0  0
 T2K  CONST_15  C9   C8   C7   C6     0.00   0.0  0
 T2K  CONST_16  C12  C11  O1   C3   180.00   0.0  0
 T2K  CONST_17  C11  C4   N    C3     0.00   0.0  0
 T2K  CONST_20  N    C4   C11  O1     0.00   0.0  0
 T2K  CONST_21  C16  C17  C12  C11  180.00   0.0  0
 T2K  CONST_22  C14  C13  C12  C11  180.00   0.0  0
 T2K  CONST_23  N    C3   O1   C11    0.00   0.0  0
 T2K  CONST_25  C15  C16  C17  C12    0.00   0.0  0
 T2K  CONST_26  C15  C14  C13  C12    0.00   0.0  0
 T2K  CONST_27  N    C4   C11  C12  180.00   0.0  0
 T2K  CONST_28  C14  C15  C16  C17    0.00   0.0  0
 T2K  CONST_29  C14  C13  C12  C17    0.00   0.0  0
 T2K  CONST_30  C13  C14  C15  C16    0.00   0.0  0
 T2K  CONST_31  C13  C12  C17  C16    0.00   0.0  0
 T2K  CONST_33  C7   C6   C5   C10    0.00   0.0  0
 T2K  CONST_34  C7   C8   C9   C10    0.00   0.0  0
 T2K  CONST_35  C11  O1   C3   C2   180.00   0.0  0
 T2K  CONST_36  C4   N    C3   C2   180.00   0.0  0
 T2K  CONST_37  CL1  C16  C17  C12  180.00   0.0  0
 T2K  CONST_38  CL   C14  C13  C12  180.00   0.0  0
 T2K  CONST_39  CL   C14  C15  C16  180.00   0.0  0
 T2K  CONST_40  C14  C15  C16  CL1  180.00   0.0  0
 T2K  CONST_41  H10  C10  C5   C4     0.00   0.0  0
 T2K  CONST_42  H4   C6   C5   C4     0.00   0.0  0
 T2K  CONST_43  H11  C9   C10  C5   180.00   0.0  0
 T2K  CONST_44  H13  C7   C6   C5   180.00   0.0  0
 T2K  CONST_45  H12  C8   C7   C6   180.00   0.0  0
 T2K  CONST_46  H7   C17  C12  C11    0.00   0.0  0
 T2K  CONST_47  H9   C13  C12  C11    0.00   0.0  0
 T2K  CONST_48  H8   C15  C16  C17  180.00   0.0  0
 T2K  CONST_49  H3   O2   C    O      0.00   0.0  0
 T2K  Var_01    O1   C3   C2   C1   174.00  30.0  2
 T2K  Var_02    C3   C2   C1   C    179.96  30.0  1
 T2K  Var_03    O    C    C1   C2    -0.87  30.0  1

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
 T2K  plan-1  C2   0.020
 T2K  plan-1  C4   0.020
 T2K  plan-1  C5   0.020
 T2K  plan-1  C3   0.020
 T2K  plan-1  O1   0.020
 T2K  plan-1  C11  0.020
 T2K  plan-1  C12  0.020
 T2K  plan-1  N    0.020
 T2K  plan-2  C11  0.020
 T2K  plan-2  C12  0.020
 T2K  plan-2  C17  0.020
 T2K  plan-2  C16  0.020
 T2K  plan-2  CL1  0.020
 T2K  plan-2  C15  0.020
 T2K  plan-2  C14  0.020
 T2K  plan-2  CL   0.020
 T2K  plan-2  C13  0.020
 T2K  plan-2  H7   0.020
 T2K  plan-2  H8   0.020
 T2K  plan-2  H9   0.020
 T2K  plan-3  C4   0.020
 T2K  plan-3  C5   0.020
 T2K  plan-3  C6   0.020
 T2K  plan-3  C10  0.020
 T2K  plan-3  C9   0.020
 T2K  plan-3  C8   0.020
 T2K  plan-3  C7   0.020
 T2K  plan-3  H4   0.020
 T2K  plan-3  H10  0.020
 T2K  plan-3  H11  0.020
 T2K  plan-3  H12  0.020
 T2K  plan-3  H13  0.020
 T2K  plan-4  O2   0.020
 T2K  plan-4  C    0.020
 T2K  plan-4  O    0.020
 T2K  plan-4  C1   0.020
 T2K  plan-4  H3   0.020

