# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 20:38:22 2022
#   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  36  24  .  2022-03-23  2022-03-23
;
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  -0.557  18.7519   7.0835  24.9828
 T2K  O2   O   OC    -1  -0.616  18.6674  10.2985  26.7713
 T2K  C4   C   CR5    0   0.123  17.6541   3.8412  26.0792
 T2K  C5   C   CR6    0   0.005  17.1505   2.9305  27.1079
 T2K  C6   C   CR16   0  -0.297  17.6476   3.0126  28.4090
 T2K  C    C   C      0   0.422  19.0167   9.4686  25.9088
 T2K  O    O   O      0  -0.600  19.6821   9.6930  24.8788
 T2K  C1   C   CH2    0  -0.586  18.5840   8.0109  26.1744
 T2K  C3   C   CR5    0   0.532  18.3176   5.6924  25.2613
 T2K  O1   O   O      0  -0.429  18.2896   4.8278  24.2372
 T2K  C11  C   CR5    0   0.343  17.8800   3.6391  24.7526
 T2K  C12  C   CR6    0  -0.031  17.8085   2.5084  23.8411
 T2K  C17  C   CR16   0  -0.250  17.4601   2.7077  22.5048
 T2K  C16  C   CR6    0  -0.029  17.4067   1.6202  21.6509
 T2K  CL1  CL  CL     0  -0.107  16.9676   1.8701  19.9977
 T2K  C15  C   CR16   0  -0.180  17.6895   0.3340  22.0809
 T2K  C14  C   CR6    0  -0.024  18.0412   0.1619  23.4110
 T2K  CL   CL  CL     0  -0.107  18.4253  -1.4270  23.9730
 T2K  C13  C   CR16   0  -0.265  18.1128   1.2243  24.2928
 T2K  N    N   N      0  -0.443  17.9547   5.1552  26.3752
 T2K  C10  C   CR16   0  -0.316  16.1553   1.9956  26.8222
 T2K  C9   C   CR16   0  -0.236  15.6863   1.1439  27.8105
 T2K  C8   C   CR16   0  -0.260  16.1980   1.2203  29.0996
 T2K  C7   C   CR16   0  -0.240  17.1772   2.1596  29.3961
 T2K  H1   H   HCH2   0   0.264  19.7968   7.0648  24.6606
 T2K  H2   H   HCH2   0   0.260  18.1868   7.4567  24.1241
 T2K  H4   H   HCR6   0   0.252  18.4115   3.7422  28.6457
 T2K  H5   H   HCH2   0   0.225  17.5445   8.0053  26.5113
 T2K  H6   H   HCH2   0   0.234  19.1650   7.6328  27.0220
 T2K  H7   H   HCR6   0   0.286  17.2186   3.6951  22.1358
 T2K  H8   H   HCR6   0   0.303  17.6414  -0.5057  21.4019
 T2K  H9   H   HCR6   0   0.292  18.4172   1.0600  25.3171
 T2K  H10  H   HCR6   0   0.259  15.7315   1.9424  25.8272
 T2K  H11  H   HCR6   0   0.258  14.9115   0.4260  27.5753
 T2K  H12  H   HCR6   0   0.257  15.8308   0.5556  29.8707
 T2K  H13  H   HCR6   0   0.257  17.5772   2.2291  30.3994

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  1.387  0.020  1.387
 T2K  C17  C12  aromatic  1.395  0.020  1.395
 T2K  C14  CL   single    1.729  0.020  1.729
 T2K  C14  C13  aromatic  1.383  0.020  1.383
 T2K  C12  C13  aromatic  1.395  0.020  1.395
 T2K  C12  C11  single    1.454  0.020  1.454
 T2K  O1   C11  aromatic  1.359  0.020  1.359
 T2K  O1   C3   aromatic  1.341  0.020  1.341
 T2K  C11  C4   aromatic  1.361  0.020  1.361
 T2K  O    C    deloc     1.247  0.020  1.247
 T2K  C2   C3   single    1.484  0.020  1.484
 T2K  C2   C1   single    1.519  0.020  1.519
 T2K  C3   N    aromatic  1.289  0.020  1.289
 T2K  C    O2   deloc     1.247  0.020  1.247
 T2K  C    C1   single    1.544  0.020  1.544
 T2K  C4   N    aromatic  1.380  0.020  1.380
 T2K  C4   C5   single    1.463  0.020  1.463
 T2K  C10  C5   aromatic  1.395  0.020  1.395
 T2K  C10  C9   aromatic  1.386  0.020  1.386
 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  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   105.56  3.000
 T2K  H2   C2   C3   108.43  3.000
 T2K  H1   C2   C3   108.60  3.000
 T2K  H2   C2   C1   110.51  3.000
 T2K  H1   C2   C1   110.31  3.000
 T2K  C3   C2   C1   113.13  3.000
 T2K  N    C4   C11  108.32  3.000
 T2K  N    C4   C5   121.11  3.000
 T2K  C11  C4   C5   130.55  3.000
 T2K  C10  C5   C6   118.99  3.000
 T2K  C6   C5   C4   119.76  3.000
 T2K  C10  C5   C4   121.24  3.000
 T2K  H4   C6   C7   119.88  3.000
 T2K  H4   C6   C5   119.67  3.000
 T2K  C7   C6   C5   120.44  3.000
 T2K  C1   C    O    117.50  3.000
 T2K  C1   C    O2   115.54  3.000
 T2K  O    C    O2   126.96  3.000
 T2K  H6   C1   H5   105.32  3.000
 T2K  H6   C1   C    108.09  3.000
 T2K  H5   C1   C    108.93  3.000
 T2K  H6   C1   C2   109.74  3.000
 T2K  H5   C1   C2   110.11  3.000
 T2K  C    C1   C2   114.24  3.000
 T2K  N    C3   O1   112.68  3.000
 T2K  N    C3   C2   129.45  3.000
 T2K  O1   C3   C2   117.87  3.000
 T2K  C11  O1   C3   106.31  3.000
 T2K  C12  C11  O1   117.21  3.000
 T2K  O1   C11  C4   106.85  3.000
 T2K  C12  C11  C4   135.93  3.000
 T2K  C13  C12  C17  119.75  3.000
 T2K  C13  C12  C11  120.14  3.000
 T2K  C17  C12  C11  120.10  3.000
 T2K  H7   C17  C16  119.89  3.000
 T2K  H7   C17  C12  120.87  3.000
 T2K  C16  C17  C12  119.23  3.000
 T2K  C15  C16  CL1  118.88  3.000
 T2K  C15  C16  C17  122.02  3.000
 T2K  CL1  C16  C17  119.10  3.000
 T2K  H8   C15  C14  121.16  3.000
 T2K  H8   C15  C16  121.14  3.000
 T2K  C14  C15  C16  117.70  3.000
 T2K  C13  C14  CL   119.18  3.000
 T2K  C13  C14  C15  121.98  3.000
 T2K  CL   C14  C15  118.84  3.000
 T2K  H9   C13  C14  120.14  3.000
 T2K  H9   C13  C12  120.54  3.000
 T2K  C14  C13  C12  119.32  3.000
 T2K  C3   N    C4   105.83  3.000
 T2K  H10  C10  C9   119.50  3.000
 T2K  H10  C10  C5   120.02  3.000
 T2K  C9   C10  C5   120.47  3.000
 T2K  H11  C9   C8   120.13  3.000
 T2K  H11  C9   C10  119.66  3.000
 T2K  C8   C9   C10  120.21  3.000
 T2K  H12  C8   C7   120.16  3.000
 T2K  H12  C8   C9   120.16  3.000
 T2K  C7   C8   C9   119.67  3.000
 T2K  H13  C7   C8   120.13  3.000
 T2K  H13  C7   C6   119.66  3.000
 T2K  C8   C7   C6   120.21  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  Var_01    O1   C3   C2   C1    173.03  30.0  2
 T2K  Var_02    C3   C2   C1   C    -179.48  30.0  2
 T2K  Var_03    O    C    C1   C2    -13.41  30.0  2

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

