# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 17:34:42 2020
#   Inital geometry file: a 109 line input string
#   Ligand name: {(4S)-2-[7-(hydroxyamino)-6-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl}(pyrrolidin-1-yl)methanone
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1c(NO)c2sc(nc2cc1C(F)(F)F)C3=N[C@@H](CO3)C(=O)N4CCCC4
#
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
 O95  O95  {(4S)-2-[7-(hydroxyamino)-6-methyl-5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-oxazol-4-yl}(pyrrolidin-1-yl)methanone  ligand  45  28  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_O95
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
 O95  N3   N  NH1   0  -0.423   3.7069   2.7372  -0.3172
 O95  O4   O  OH1   0  -0.550   2.6361   3.5667  -0.6003
 O95  C16  C  CR6   0   0.285   3.3582   1.3962  -0.2052
 O95  C1   C  CR6   0   0.025   4.3763   0.4347  -0.1953
 O95  C20  C  CH3   0  -0.774   5.7853   0.9387  -0.3545
 O95  C2   C  CR6   0  -0.246   4.0309  -0.9237  -0.0388
 O95  C3   C  CT    0   1.055   5.0997  -1.9798  -0.0610
 O95  F2   F  F     0  -0.299   4.5968  -3.2155   0.0057
 O95  F1   F  F     0  -0.314   5.8332  -1.9305  -1.1824
 O95  F    F  F     0  -0.315   5.9513  -1.8625   0.9696
 O95  C4   C  CR16  0  -0.400   2.7252  -1.3344   0.1420
 O95  C5   C  CR56  0   0.383   1.7225  -0.3706   0.1549
 O95  C15  C  CR56  0  -0.284   2.0347   0.9841  -0.0315
 O95  N20  N  N     0  -0.385   0.3934  -0.6424   0.3358
 O95  C6   C  CR5   0  -0.033  -0.2937   0.4448   0.2971
 O95  S1   S  S2    0   0.309   0.5803   1.9180   0.0194
 O95  C7   C  CR5   0   0.481  -1.7451   0.4836   0.4650
 O95  O1   O  O     0  -0.472  -2.2879   1.7033   0.3721
 O95  C14  C  CH2   0  -0.200  -3.6809   1.5431   0.6830
 O95  C8   C  CR15  0  -0.347  -3.8461   0.0045   0.7590
 O95  N1   N  N     0  -0.379  -2.4881  -0.5090   0.6984
 O95  C9   C  C     0   0.562  -4.6404  -0.5223  -0.4352
 O95  O20  O  O     0  -0.492  -4.0766  -0.7716  -1.4916
 O95  N2   N  NT    0  -0.470  -5.9606  -0.6414  -0.2665
 O95  C13  C  CH2   0  -0.260  -6.8232  -1.1236  -1.3423
 O95  C12  C  CH2   0  -0.486  -8.1579  -1.3541  -0.6448
 O95  C11  C  CH2   0  -0.475  -8.1610  -0.2958   0.4528
 O95  C10  C  CH2   0  -0.285  -6.7167  -0.2994   0.9390
 O95  H1   H  HNH1  0   0.400   4.4353   2.9136  -0.9989
 O95  H2   H  HOH1  0   0.484   2.6213   4.2054   0.1226
 O95  H3   H  HCH3  0   0.261   5.9590   1.7892   0.3069
 O95  H4   H  HCH3  0   0.269   6.5519   0.2091  -0.1249
 O95  H5   H  HCH3  0   0.264   5.9693   1.2818  -1.3763
 O95  H6   H  HCR6  0   0.276   2.4535  -2.3710   0.2767
 O95  H8   H  HCH2  0   0.270  -3.8897   2.0304   1.6355
 O95  H9   H  HCH2  0   0.267  -4.2702   2.0227  -0.0978
 O95  H10  H  HCR5  0   0.304  -4.3045  -0.2985   1.7016
 O95  H13  H  HCH2  0   0.240  -6.9095  -0.3692  -2.1293
 O95  H14  H  HCH2  0   0.251  -6.4164  -2.0295  -1.7914
 O95  H15  H  HCH2  0   0.255  -8.9996  -1.2675  -1.3302
 O95  H16  H  HCH2  0   0.241  -8.1850  -2.3536  -0.2056
 O95  H17  H  HCH2  0   0.243  -8.4112   0.6821   0.0362
 O95  H18  H  HCH2  0   0.256  -8.8627  -0.5055   1.2587
 O95  H19  H  HCH2  0   0.251  -6.5653  -1.0513   1.7187
 O95  H20  H  HCH2  0   0.257  -6.4212   0.6697   1.3429

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
 O95  O4   N3   single    1.384  0.020  1.384
 O95  O20  C9   double    1.223  0.020  1.223
 O95  N3   C16  single    1.390  0.020  1.390
 O95  C9   C8   single    1.528  0.020  1.528
 O95  C9   N2   single    1.336  0.020  1.336
 O95  S1   C15  aromatic  1.729  0.020  1.729
 O95  S1   C6   aromatic  1.735  0.020  1.735
 O95  C16  C15  aromatic  1.397  0.020  1.397
 O95  C16  C1   aromatic  1.400  0.020  1.400
 O95  C10  N2   single    1.464  0.020  1.464
 O95  C10  C11  single    1.524  0.020  1.524
 O95  N1   C8   single    1.453  0.020  1.453
 O95  N1   C7   double    1.262  0.020  1.262
 O95  C8   C14  single    1.549  0.020  1.549
 O95  N2   C13  single    1.461  0.020  1.461
 O95  C20  C1   single    1.505  0.020  1.505
 O95  C15  C5   aromatic  1.403  0.020  1.403
 O95  C1   C2   aromatic  1.410  0.020  1.410
 O95  C7   C6   single    1.462  0.020  1.462
 O95  C7   O1   single    1.338  0.020  1.338
 O95  C6   N20  aromatic  1.287  0.020  1.287
 O95  C11  C12  single    1.525  0.020  1.525
 O95  C13  C12  single    1.523  0.020  1.523
 O95  C14  O1   single    1.436  0.020  1.436
 O95  C5   N20  aromatic  1.369  0.020  1.369
 O95  C5   C4   aromatic  1.391  0.020  1.391
 O95  C2   C4   aromatic  1.381  0.020  1.381
 O95  C2   C3   single    1.503  0.020  1.503
 O95  F1   C3   single    1.341  0.020  1.341
 O95  C3   F2   single    1.336  0.020  1.336
 O95  C3   F    single    1.342  0.020  1.342
 O95  N3   H1   single    0.890  0.020  1.040
 O95  O4   H2   single    0.850  0.020  0.980
 O95  C20  H3   single    0.970  0.020  1.090
 O95  C20  H4   single    0.970  0.020  1.090
 O95  C20  H5   single    0.970  0.020  1.090
 O95  C4   H6   single    0.930  0.020  1.080
 O95  C14  H8   single    0.970  0.020  1.090
 O95  C14  H9   single    0.970  0.020  1.090
 O95  C8   H10  single    0.970  0.020  1.090
 O95  C13  H13  single    0.970  0.020  1.090
 O95  C13  H14  single    0.970  0.020  1.090
 O95  C12  H15  single    0.970  0.020  1.090
 O95  C12  H16  single    0.970  0.020  1.090
 O95  C11  H17  single    0.970  0.020  1.090
 O95  C11  H18  single    0.970  0.020  1.090
 O95  C10  H19  single    0.970  0.020  1.090
 O95  C10  H20  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
 O95  H1   N3   C16  113.74  3.000
 O95  H1   N3   O4   108.32  3.000
 O95  C16  N3   O4   113.62  3.000
 O95  H2   O4   N3   104.80  3.000
 O95  C15  C16  C1   119.03  3.000
 O95  C1   C16  N3   118.72  3.000
 O95  C15  C16  N3   122.16  3.000
 O95  C2   C1   C20  124.30  3.000
 O95  C2   C1   C16  118.95  3.000
 O95  C20  C1   C16  116.74  3.000
 O95  H5   C20  H4   106.88  3.000
 O95  H5   C20  H3   107.16  3.000
 O95  H4   C20  H3   106.49  3.000
 O95  H5   C20  C1   111.20  3.000
 O95  H4   C20  C1   114.50  3.000
 O95  H3   C20  C1   110.24  3.000
 O95  C4   C2   C3   117.74  3.000
 O95  C3   C2   C1   120.08  3.000
 O95  C4   C2   C1   122.18  3.000
 O95  F    C3   F1   106.97  3.000
 O95  F    C3   F2   106.34  3.000
 O95  F1   C3   F2   106.36  3.000
 O95  F    C3   C2   112.25  3.000
 O95  F2   C3   C2   112.43  3.000
 O95  F1   C3   C2   112.06  3.000
 O95  H6   C4   C5   118.86  3.000
 O95  H6   C4   C2   122.67  3.000
 O95  C5   C4   C2   118.48  3.000
 O95  N20  C5   C15  115.19  3.000
 O95  N20  C5   C4   124.31  3.000
 O95  C15  C5   C4   120.50  3.000
 O95  S1   C15  C5   109.30  3.000
 O95  C5   C15  C16  120.82  3.000
 O95  S1   C15  C16  129.88  3.000
 O95  C6   N20  C5   110.29  3.000
 O95  C7   C6   S1   119.73  3.000
 O95  C7   C6   N20  123.32  3.000
 O95  S1   C6   N20  116.95  3.000
 O95  C6   S1   C15   88.27  3.000
 O95  N1   C7   O1   119.41  3.000
 O95  O1   C7   C6   114.77  3.000
 O95  N1   C7   C6   125.81  3.000
 O95  C14  O1   C7   106.06  3.000
 O95  H9   C14  H8   109.02  3.000
 O95  H9   C14  C8   114.50  3.000
 O95  H8   C14  C8   112.37  3.000
 O95  H9   C14  O1   108.69  3.000
 O95  H8   C14  O1   108.97  3.000
 O95  C8   C14  O1   102.99  3.000
 O95  H10  C8   C9   111.17  3.000
 O95  H10  C8   N1   109.29  3.000
 O95  C9   C8   N1   109.35  3.000
 O95  H10  C8   C14  111.29  3.000
 O95  N1   C8   C14  104.43  3.000
 O95  C9   C8   C14  111.07  3.000
 O95  C8   N1   C7   106.26  3.000
 O95  N2   C9   O20  123.11  3.000
 O95  N2   C9   C8   116.46  3.000
 O95  O20  C9   C8   120.38  3.000
 O95  C10  N2   C13  112.25  3.000
 O95  C13  N2   C9   121.32  3.000
 O95  C10  N2   C9   126.41  3.000
 O95  H14  C13  H13  107.83  3.000
 O95  H14  C13  C12  112.95  3.000
 O95  H13  C13  C12  111.39  3.000
 O95  H14  C13  N2   110.94  3.000
 O95  H13  C13  N2   110.42  3.000
 O95  C12  C13  N2   103.30  3.000
 O95  H16  C12  H15  107.86  3.000
 O95  H16  C12  C11  110.22  3.000
 O95  H15  C12  C11  113.35  3.000
 O95  H16  C12  C13  110.14  3.000
 O95  H15  C12  C13  112.15  3.000
 O95  C11  C12  C13  103.08  3.000
 O95  H18  C11  H17  107.89  3.000
 O95  H18  C11  C10  111.97  3.000
 O95  H17  C11  C10  109.94  3.000
 O95  H18  C11  C12  113.60  3.000
 O95  H17  C11  C12  110.33  3.000
 O95  C10  C11  C12  103.07  3.000
 O95  H20  C10  H19  108.02  3.000
 O95  H20  C10  C11  111.89  3.000
 O95  H19  C10  C11  111.11  3.000
 O95  H20  C10  N2   111.88  3.000
 O95  H19  C10  N2   110.80  3.000
 O95  C11  C10  N2   103.14  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
 O95  CONST_01  C6   S1   C15  C16  180.00   0.0  0
 O95  CONST_02  N20  C5   C15  C16  180.00   0.0  0
 O95  CONST_03  C4   C5   C15  C16    0.00   0.0  0
 O95  CONST_04  C4   C2   C1   C16    0.00   0.0  0
 O95  CONST_05  S1   C15  C16  C1   180.00   0.0  0
 O95  CONST_06  C5   C15  C16  C1     0.00   0.0  0
 O95  CONST_07  C5   C4   C2   C1     0.00   0.0  0
 O95  CONST_08  C15  C16  C1   C2     0.00   0.0  0
 O95  CONST_09  C15  C5   C4   C2     0.00   0.0  0
 O95  CONST_10  N20  C5   C4   C2   180.00   0.0  0
 O95  CONST_11  S1   C15  C5   C4   180.00   0.0  0
 O95  CONST_12  C6   N20  C5   C4   180.00   0.0  0
 O95  CONST_13  C6   S1   C15  C5     0.00   0.0  0
 O95  CONST_14  S1   C6   N20  C5     0.00   0.0  0
 O95  CONST_15  N20  C6   S1   C15    0.00   0.0  0
 O95  CONST_16  C6   N20  C5   C15    0.00   0.0  0
 O95  CONST_17  S1   C15  C5   N20    0.00   0.0  0
 O95  CONST_18  C7   C6   N20  C5   180.00   0.0  0
 O95  CONST_19  C7   C6   S1   C15  180.00   0.0  0
 O95  CONST_20  S1   C15  C16  N3     0.00   0.0  0
 O95  CONST_21  C5   C15  C16  N3   180.00   0.0  0
 O95  CONST_22  C2   C1   C16  N3   180.00   0.0  0
 O95  CONST_23  C3   C2   C1   C16  180.00   0.0  0
 O95  CONST_24  C15  C16  C1   C20  180.00   0.0  0
 O95  CONST_25  C4   C2   C1   C20  180.00   0.0  0
 O95  CONST_26  C5   C4   C2   C3   180.00   0.0  0
 O95  CONST_27  C10  N2   C9   C8     0.00   0.0  0
 O95  CONST_28  C13  N2   C9   C8   180.00   0.0  0
 O95  CONST_29  H6   C4   C2   C1   180.00   0.0  0
 O95  CONST_30  C10  N2   C9   O20  180.00   0.0  0
 O95  CONST_31  C13  N2   C9   O20    0.00   0.0  0
 O95  CONST_33  C1   C16  N3   O4   180.00   0.0  0
 O95  Var_01    N1   C7   C6   N20    1.96  30.0  2
 O95  Var_02    C8   C14  O1   C7    -7.90  30.0  1
 O95  Var_03    C12  C11  C10  N2    31.63  30.0  1
 O95  Var_04    C11  C12  C13  N2    31.28  30.0  1
 O95  Var_05    C11  C10  N2   C13  -12.50  30.0  1
 O95  Var_06    C10  C11  C12  C13  -39.22  30.0  1
 O95  Var_07    C10  N2   C13  C12  -11.85  30.0  1
 O95  Var_08    F1   C3   C2   C1   -55.84  30.0  2
 O95  Var_09    H3   C20  C1   C16   47.07  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
 O95  chir_01  C8  C9  N1  C14  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
 O95  plan-1  C8   0.020
 O95  plan-1  C9   0.020
 O95  plan-1  O20  0.020
 O95  plan-1  N2   0.020
 O95  plan-1  C13  0.020
 O95  plan-1  C10  0.020
 O95  plan-2  N3   0.020
 O95  plan-2  O4   0.020
 O95  plan-2  C16  0.020
 O95  plan-2  H1   0.020
 O95  plan-3  N3   0.020
 O95  plan-3  C16  0.020
 O95  plan-3  C1   0.020
 O95  plan-3  C20  0.020
 O95  plan-3  C2   0.020
 O95  plan-3  C3   0.020
 O95  plan-3  C4   0.020
 O95  plan-3  C5   0.020
 O95  plan-3  C15  0.020
 O95  plan-3  N20  0.020
 O95  plan-3  C6   0.020
 O95  plan-3  S1   0.020
 O95  plan-3  C7   0.020
 O95  plan-3  H6   0.020

