# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  8 06:24:16 2020
#   Inital geometry file: a 98 line input string
#   Ligand name: 5-{3-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]propyl}-3-methylisoxazole
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(CCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1
#
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
 W91  W91  5-{3-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]propyl}-3-methylisoxazole  ligand  39  23  .  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_W91
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
 W91  C3    C   CR5   0   0.256   0.4267   0.0268   7.1846
 W91  C31   C   CH3   0  -0.734   1.0122  -0.1619   8.5379
 W91  C4    C   CR15  0  -0.527   1.0000   0.6974   6.0715
 W91  C5    C   CR5   0   0.469   0.0641   0.5833   5.1011
 W91  O1    O   O     0  -0.350  -0.9821  -0.0960   5.5826
 W91  N2    N   N     0  -0.187  -0.7505  -0.4417   6.8846
 W91  C1C   C   CH2   0  -0.546   0.0086   1.0404   3.6903
 W91  C2C   C   CH2   0  -0.472  -0.0520  -0.1169   2.6921
 W91  C3C   C   CH2   0  -0.158  -0.0581   0.4058   1.2730
 W91  O1B   O   O2    0  -0.468  -0.1716  -0.7231   0.3953
 W91  C1B   C   CR6   0   0.498  -0.1352  -0.4442  -0.9166
 W91  C2B   C   CR6   0  -0.132   1.0701  -0.4013  -1.6130
 W91  CL2   CL  CL    0  -0.080   2.5318  -0.6855  -0.7442
 W91  C3B   C   CR16  0  -0.242   1.1145  -0.1640  -2.9757
 W91  C4B   C   CR6   0  -0.029  -0.0712   0.0515  -3.6693
 W91  C5B   C   CR16  0  -0.237  -1.2887   0.0232  -2.9955
 W91  C6B   C   CR6   0  -0.131  -1.3086  -0.2143  -1.6361
 W91  CL1   CL  CL    0  -0.080  -2.8109  -0.2647  -0.7927
 W91  C2A   C   CR5   0   0.504  -0.0652   0.2991  -5.1165
 W91  N3A   N   N     0  -0.441  -1.0921   0.5027  -5.8255
 W91  C4A   C   CH2   0  -0.367  -0.6314   0.6924  -7.1929
 W91  C5A   C   CH2   0  -0.214   0.9002   0.5601  -7.1093
 W91  O1A   O   O     0  -0.481   1.1355   0.3025  -5.7131
 W91  H311  H   HCH3  0   0.259   1.2196   0.8019   9.0029
 W91  H312  H   HCH3  0   0.256   0.3381  -0.7196   9.1849
 W91  H313  H   HCH3  0   0.259   1.9571  -0.7017   8.4744
 W91  H4    H   HCR5  0   0.274   1.9583   1.1863   6.0144
 W91  H1C1  H   HCH2  0   0.273  -0.8576   1.6947   3.5541
 W91  H1C2  H   HCH2  0   0.272   0.8940   1.6515   3.5074
 W91  H2C1  H   HCH2  0   0.252   0.8073  -0.7759   2.8358
 W91  H2C2  H   HCH2  0   0.251  -0.9524  -0.7117   2.8600
 W91  H3C1  H   HCH2  0   0.232  -0.9001   1.0875   1.1153
 W91  H3C2  H   HCH2  0   0.232   0.8646   0.9537   1.0584
 W91  H3B   H   HCR6  0   0.291   2.0696  -0.1453  -3.4809
 W91  H5B   H   HCR6  0   0.290  -2.2111   0.1901  -3.5344
 W91  H4A1  H   HCH2  0   0.253  -1.0788  -0.0582  -7.8476
 W91  H4A2  H   HCH2  0   0.253  -0.9448   1.6694  -7.5650
 W91  H5A1  H   HCH2  0   0.251   1.2956  -0.2734  -7.6891
 W91  H5A2  H   HCH2  0   0.251   1.4296   1.4702  -7.3904

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
 W91  C3   C31   single    1.487  0.020  1.487
 W91  C3   C4    aromatic  1.420  0.020  1.420
 W91  C3   N2    aromatic  1.302  0.020  1.302
 W91  C31  H311  single    0.970  0.020  1.090
 W91  C31  H312  single    0.970  0.020  1.090
 W91  C31  H313  single    0.970  0.020  1.090
 W91  C4   C5    aromatic  1.353  0.020  1.353
 W91  C4   H4    single    0.930  0.020  1.080
 W91  C5   O1    aromatic  1.337  0.020  1.337
 W91  C5   C1C   single    1.484  0.020  1.484
 W91  O1   N2    aromatic  1.367  0.020  1.367
 W91  C1C  C2C   single    1.529  0.020  1.529
 W91  C1C  H1C1  single    0.970  0.020  1.090
 W91  C1C  H1C2  single    0.970  0.020  1.090
 W91  C2C  C3C   single    1.512  0.020  1.512
 W91  C2C  H2C1  single    0.970  0.020  1.090
 W91  C2C  H2C2  single    0.970  0.020  1.090
 W91  C3C  O1B   single    1.434  0.020  1.434
 W91  C3C  H3C1  single    0.970  0.020  1.090
 W91  C3C  H3C2  single    0.970  0.020  1.090
 W91  O1B  C1B   single    1.342  0.020  1.342
 W91  C1B  C2B   aromatic  1.393  0.020  1.393
 W91  C1B  C6B   aromatic  1.395  0.020  1.395
 W91  C2B  CL2   single    1.724  0.020  1.724
 W91  C2B  C3B   aromatic  1.384  0.020  1.384
 W91  C3B  C4B   aromatic  1.391  0.020  1.391
 W91  C3B  H3B   single    0.930  0.020  1.080
 W91  C4B  C5B   aromatic  1.392  0.020  1.392
 W91  C4B  C2A   single    1.468  0.020  1.468
 W91  C5B  C6B   aromatic  1.380  0.020  1.380
 W91  C5B  H5B   single    0.930  0.020  1.080
 W91  C6B  CL1   single    1.724  0.020  1.724
 W91  C2A  N3A   double    1.264  0.020  1.264
 W91  C2A  O1A   single    1.341  0.020  1.341
 W91  N3A  C4A   single    1.455  0.020  1.455
 W91  C4A  C5A   single    1.540  0.020  1.540
 W91  C4A  H4A1  single    0.970  0.020  1.090
 W91  C4A  H4A2  single    0.970  0.020  1.090
 W91  C5A  O1A   single    1.439  0.020  1.439
 W91  C5A  H5A1  single    0.970  0.020  1.090
 W91  C5A  H5A2  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
 W91  N2    C3   C4    110.75  3.000
 W91  N2    C3   C31   121.34  3.000
 W91  C4    C3   C31   127.90  3.000
 W91  H313  C31  H312  108.53  3.000
 W91  H313  C31  H311  107.32  3.000
 W91  H312  C31  H311  108.51  3.000
 W91  H313  C31  C3    110.56  3.000
 W91  H312  C31  C3    111.24  3.000
 W91  H311  C31  C3    110.55  3.000
 W91  H4    C4   C5    127.99  3.000
 W91  H4    C4   C3    127.95  3.000
 W91  C5    C4   C3    104.06  3.000
 W91  C1C   C5   O1    118.01  3.000
 W91  C1C   C5   C4    132.98  3.000
 W91  O1    C5   C4    109.02  3.000
 W91  N2    O1   C5    109.81  3.000
 W91  O1    N2   C3    106.36  3.000
 W91  H1C2  C1C  H1C1  106.66  3.000
 W91  H1C2  C1C  C2C   110.28  3.000
 W91  H1C1  C1C  C2C   109.87  3.000
 W91  H1C2  C1C  C5    107.55  3.000
 W91  H1C1  C1C  C5    109.40  3.000
 W91  C2C   C1C  C5    112.88  3.000
 W91  H2C2  C2C  H2C1  107.44  3.000
 W91  H2C2  C2C  C3C   109.22  3.000
 W91  H2C1  C2C  C3C   109.58  3.000
 W91  H2C2  C2C  C1C   110.15  3.000
 W91  H2C1  C2C  C1C   109.84  3.000
 W91  C3C   C2C  C1C   110.55  3.000
 W91  H3C2  C3C  H3C1  107.97  3.000
 W91  H3C2  C3C  O1B   109.92  3.000
 W91  H3C1  C3C  O1B   109.94  3.000
 W91  H3C2  C3C  C2C   110.71  3.000
 W91  H3C1  C3C  C2C   110.71  3.000
 W91  O1B   C3C  C2C   107.61  3.000
 W91  C1B   O1B  C3C   115.63  3.000
 W91  C6B   C1B  C2B   117.70  3.000
 W91  C6B   C1B  O1B   121.04  3.000
 W91  C2B   C1B  O1B   121.25  3.000
 W91  C3B   C2B  CL2   119.82  3.000
 W91  C3B   C2B  C1B   121.70  3.000
 W91  CL2   C2B  C1B   118.47  3.000
 W91  H3B   C3B  C4B   121.18  3.000
 W91  H3B   C3B  C2B   119.45  3.000
 W91  C4B   C3B  C2B   119.36  3.000
 W91  C2A   C4B  C5B   118.96  3.000
 W91  C2A   C4B  C3B   120.95  3.000
 W91  C5B   C4B  C3B   120.08  3.000
 W91  H5B   C5B  C6B   120.35  3.000
 W91  H5B   C5B  C4B   120.11  3.000
 W91  C6B   C5B  C4B   119.54  3.000
 W91  CL1   C6B  C5B   119.97  3.000
 W91  CL1   C6B  C1B   118.41  3.000
 W91  C5B   C6B  C1B   121.61  3.000
 W91  O1A   C2A  N3A   118.51  3.000
 W91  O1A   C2A  C4B   116.28  3.000
 W91  N3A   C2A  C4B   125.20  3.000
 W91  C4A   N3A  C2A   106.90  3.000
 W91  H4A2  C4A  H4A1  107.06  3.000
 W91  H4A2  C4A  C5A   112.40  3.000
 W91  H4A1  C4A  C5A   112.40  3.000
 W91  H4A2  C4A  N3A   110.25  3.000
 W91  H4A1  C4A  N3A   110.13  3.000
 W91  C5A   C4A  N3A   104.63  3.000
 W91  H5A2  C5A  H5A1  108.98  3.000
 W91  H5A2  C5A  O1A   108.68  3.000
 W91  H5A1  C5A  O1A   108.67  3.000
 W91  H5A2  C5A  C4A   113.42  3.000
 W91  H5A1  C5A  C4A   113.45  3.000
 W91  O1A   C5A  C4A   103.34  3.000
 W91  C5A   O1A  C2A   106.61  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
 W91  CONST_01  O1    C5   C4   C3      0.00   0.0  0
 W91  CONST_02  C5    O1   N2   C3      0.00   0.0  0
 W91  CONST_03  O1    N2   C3   C4      0.00   0.0  0
 W91  CONST_04  N2    O1   C5   C4      0.00   0.0  0
 W91  CONST_05  N2    C3   C4   C5      0.00   0.0  0
 W91  CONST_06  C4B   C3B  C2B  C1B     0.00   0.0  0
 W91  CONST_07  C4B   C5B  C6B  C1B     0.00   0.0  0
 W91  CONST_08  C5B   C6B  C1B  C2B     0.00   0.0  0
 W91  CONST_09  C5B   C4B  C3B  C2B     0.00   0.0  0
 W91  CONST_10  C6B   C1B  C2B  C3B     0.00   0.0  0
 W91  CONST_11  C6B   C5B  C4B  C3B     0.00   0.0  0
 W91  CONST_12  C2A   C4B  C3B  C2B   180.00   0.0  0
 W91  CONST_13  C2A   C4B  C5B  C6B   180.00   0.0  0
 W91  CONST_14  C1C   C5   C4   C3    180.00   0.0  0
 W91  CONST_15  C5    C4   C3   C31   180.00   0.0  0
 W91  CONST_16  O1    N2   C3   C31   180.00   0.0  0
 W91  CONST_17  C1C   C5   O1   N2    180.00   0.0  0
 W91  CONST_18  C3B   C2B  C1B  O1B   180.00   0.0  0
 W91  CONST_19  C5B   C6B  C1B  O1B   180.00   0.0  0
 W91  CONST_20  CL1   C6B  C1B  C2B   180.00   0.0  0
 W91  CONST_21  C6B   C1B  C2B  CL2   180.00   0.0  0
 W91  CONST_22  C4B   C3B  C2B  CL2   180.00   0.0  0
 W91  CONST_23  CL1   C6B  C5B  C4B   180.00   0.0  0
 W91  CONST_24  H4    C4   C5   O1    180.00   0.0  0
 W91  CONST_25  H3B   C3B  C2B  C1B   180.00   0.0  0
 W91  CONST_26  H5B   C5B  C6B  C1B   180.00   0.0  0
 W91  Var_01    N3A   C2A  C4B  C3B   179.92  30.0  2
 W91  Var_02    C5A   C4A  N3A  C2A    -0.34  30.0  1
 W91  Var_03    C4A   C5A  O1A  C2A    -0.28  30.0  1
 W91  Var_04    O1A   C5A  C4A  N3A     0.37  30.0  1
 W91  Var_05    C2C   C1C  C5   C4    115.89  30.0  2
 W91  Var_06    C2B   C1B  O1B  C3C    89.17  30.0  2
 W91  Var_07    H311  C31  C3   C4     59.44  30.0  2
 W91  Var_08    C3C   C2C  C1C  C5   -178.03  30.0  3
 W91  Var_09    H3C1  C3C  O1B  C1B    62.07  30.0  1
 W91  Var_10    O1B   C3C  C2C  C1C  -177.65  30.0  3

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
 W91  plan-1  C3   0.020
 W91  plan-1  C31  0.020
 W91  plan-1  C4   0.020
 W91  plan-1  C5   0.020
 W91  plan-1  O1   0.020
 W91  plan-1  N2   0.020
 W91  plan-1  C1C  0.020
 W91  plan-1  H4   0.020
 W91  plan-2  O1B  0.020
 W91  plan-2  C1B  0.020
 W91  plan-2  C2B  0.020
 W91  plan-2  CL2  0.020
 W91  plan-2  C3B  0.020
 W91  plan-2  C4B  0.020
 W91  plan-2  C5B  0.020
 W91  plan-2  C6B  0.020
 W91  plan-2  CL1  0.020
 W91  plan-2  C2A  0.020
 W91  plan-2  H3B  0.020
 W91  plan-2  H5B  0.020

