# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 02:40:41 2021
#   Inital geometry file: a 100 line input string
#   Ligand name: 1-[3-chloranyl-5-(trifluoromethyloxy)phenyl]-3-[2-(2-hydroxyethyl)phenyl]urea
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCc1ccccc1NC(=O)Nc2cc(Cl)cc(OC(F)(F)F)c2
#
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
 OHZ  OHZ  1-[3-chloranyl-5-(trifluoromethyloxy)phenyl]-3-[2-(2-hydroxyethyl)phenyl]urea  ligand  39  25  .  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_OHZ
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
 OHZ  C1   C   CR6   0   0.402  -47.7395  27.3443  14.0833
 OHZ  C2   C   CR16  0  -0.315  -46.6586  28.1547  14.4456
 OHZ  C3   C   CR6   0  -0.021  -46.8831  29.4373  14.9035
 OHZ  C4   C   CR16  0  -0.295  -48.1593  29.9626  15.0269
 OHZ  C5   C   CR6   0   0.350  -49.2072  29.1362  14.6674
 OHZ  C6   C   CT    0   1.075  -51.1917  29.4790  15.8578
 OHZ  C7   C   CR16  0  -0.378  -49.0375  27.8458  14.2002
 OHZ  C9   C   CR16  0  -0.261  -49.4077  22.3140  12.7076
 OHZ  C10  C   CR16  0  -0.277  -50.0170  21.2242  12.1062
 OHZ  C11  C   CR16  0  -0.243  -49.4726  20.6768  10.9528
 OHZ  C12  C   CR16  0  -0.318  -48.3229  21.2291  10.4087
 OHZ  C14  C   CH2   0  -0.536  -46.4985  22.9493  10.3279
 OHZ  F2   F   F     0  -0.297  -50.5870  30.0190  16.9165
 OHZ  F    F   F     0  -0.275  -52.3646  30.0693  15.6996
 OHZ  F1   F   F     0  -0.297  -51.4025  28.1941  16.1464
 OHZ  O1   O   O2    0  -0.525  -50.4972  29.6482  14.7239
 OHZ  CL   CL  CL    0  -0.109  -45.5275  30.4220  15.3297
 OHZ  N    N   NH1   0  -0.798  -47.4314  26.0662  13.6443
 OHZ  C    C   C     0   0.733  -48.2709  25.1371  13.0767
 OHZ  O    O   O     0  -0.493  -49.4538  25.3313  12.8647
 OHZ  N1   N   NH1   0  -0.791  -47.6343  23.9716  12.7743
 OHZ  C8   C   CR6   0   0.281  -48.2644  22.8765  12.1476
 OHZ  C13  C   CR6   0   0.078  -47.7052  22.3370  10.9837
 OHZ  C15  C   CH2   0  -0.130  -46.8907  24.1320   9.4531
 OHZ  O2   O   OH1   0  -0.670  -45.7191  24.6825   8.8954
 OHZ  H1   H   HCR6  0   0.300  -45.6467  27.7818  14.3559
 OHZ  H2   H   HCR6  0   0.299  -48.3264  30.9748  15.3671
 OHZ  H3   H   HCR6  0   0.305  -49.8952  27.2572  13.9203
 OHZ  H4   H   HCR6  0   0.263  -49.8119  22.7195  13.6250
 OHZ  H5   H   HCR6  0   0.259  -50.9064  20.7953  12.5490
 OHZ  H6   H   HCR6  0   0.257  -49.9366  19.8200  10.4819
 OHZ  H7   H   HCR6  0   0.253  -47.8963  20.7995   9.5098
 OHZ  H8   H   HCH2  0   0.258  -46.0012  22.1975   9.7114
 OHZ  H9   H   HCH2  0   0.239  -45.7628  23.2748  11.0670
 OHZ  H10  H   HNH1  0   0.420  -46.4529  25.8277  13.7018
 OHZ  H11  H   HNH1  0   0.409  -46.6405  23.9016  12.9308
 OHZ  H12  H   HCH2  0   0.199  -47.4368  24.8708  10.0529
 OHZ  H13  H   HCH2  0   0.199  -47.5839  23.7831   8.6767
 OHZ  H14  H   HOH1  0   0.455  -45.9686  25.4459   8.3671

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
 OHZ  C15  O2   single    1.410  0.020  1.410
 OHZ  C15  C14  single    1.522  0.020  1.522
 OHZ  C14  C13  single    1.504  0.020  1.504
 OHZ  C12  C13  aromatic  1.393  0.020  1.393
 OHZ  C12  C11  aromatic  1.387  0.020  1.387
 OHZ  C13  C8   aromatic  1.399  0.020  1.399
 OHZ  C11  C10  aromatic  1.388  0.020  1.388
 OHZ  C8   C9   aromatic  1.392  0.020  1.392
 OHZ  C8   N1   single    1.410  0.020  1.410
 OHZ  C10  C9   aromatic  1.386  0.020  1.386
 OHZ  N1   C    single    1.362  0.020  1.362
 OHZ  C    N    single    1.375  0.020  1.375
 OHZ  C    O    double    1.217  0.020  1.217
 OHZ  N    C1   single    1.386  0.020  1.386
 OHZ  C1   C2   aromatic  1.399  0.020  1.399
 OHZ  C1   C7   aromatic  1.396  0.020  1.396
 OHZ  C2   C3   aromatic  1.380  0.020  1.380
 OHZ  C7   C5   aromatic  1.383  0.020  1.383
 OHZ  CL   C3   single    1.729  0.020  1.729
 OHZ  C3   C4   aromatic  1.386  0.020  1.386
 OHZ  C5   C4   aromatic  1.382  0.020  1.382
 OHZ  C5   O1   single    1.389  0.020  1.389
 OHZ  O1   C6   single    1.340  0.020  1.340
 OHZ  C6   F    single    1.323  0.020  1.323
 OHZ  C6   F1   single    1.334  0.020  1.334
 OHZ  C6   F2   single    1.334  0.020  1.334
 OHZ  C2   H1   single    0.930  0.020  1.080
 OHZ  C4   H2   single    0.930  0.020  1.080
 OHZ  C7   H3   single    0.930  0.020  1.080
 OHZ  C9   H4   single    0.930  0.020  1.080
 OHZ  C10  H5   single    0.930  0.020  1.080
 OHZ  C11  H6   single    0.930  0.020  1.080
 OHZ  C12  H7   single    0.930  0.020  1.080
 OHZ  C14  H8   single    0.970  0.020  1.090
 OHZ  C14  H9   single    0.970  0.020  1.090
 OHZ  N    H10  single    0.860  0.020  1.020
 OHZ  N1   H11  single    0.860  0.020  1.020
 OHZ  C15  H12  single    0.970  0.020  1.090
 OHZ  C15  H13  single    0.970  0.020  1.090
 OHZ  O2   H14  single    0.850  0.020  0.980

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
 OHZ  N    C1   C7   124.36  3.000
 OHZ  C7   C1   C2   119.24  3.000
 OHZ  N    C1   C2   116.39  3.000
 OHZ  H1   C2   C3   119.99  3.000
 OHZ  H1   C2   C1   120.10  3.000
 OHZ  C3   C2   C1   119.91  3.000
 OHZ  CL   C3   C4   118.96  3.000
 OHZ  C4   C3   C2   122.11  3.000
 OHZ  CL   C3   C2   118.92  3.000
 OHZ  H2   C4   C5   121.64  3.000
 OHZ  H2   C4   C3   121.70  3.000
 OHZ  C5   C4   C3   116.65  3.000
 OHZ  O1   C5   C7   118.14  3.000
 OHZ  O1   C5   C4   118.24  3.000
 OHZ  C7   C5   C4   123.56  3.000
 OHZ  O1   C6   F1   112.74  3.000
 OHZ  F1   C6   F    108.40  3.000
 OHZ  O1   C6   F    107.58  3.000
 OHZ  F1   C6   F2   106.85  3.000
 OHZ  F    C6   F2   108.44  3.000
 OHZ  O1   C6   F2   112.68  3.000
 OHZ  H3   C7   C5   120.00  3.000
 OHZ  H3   C7   C1   121.47  3.000
 OHZ  C5   C7   C1   118.53  3.000
 OHZ  H4   C9   C8   119.79  3.000
 OHZ  H4   C9   C10  119.91  3.000
 OHZ  C8   C9   C10  120.29  3.000
 OHZ  H5   C10  C11  120.40  3.000
 OHZ  H5   C10  C9   119.70  3.000
 OHZ  C11  C10  C9   119.89  3.000
 OHZ  H6   C11  C12  120.01  3.000
 OHZ  H6   C11  C10  120.37  3.000
 OHZ  C12  C11  C10  119.61  3.000
 OHZ  H7   C12  C13  118.89  3.000
 OHZ  H7   C12  C11  119.60  3.000
 OHZ  C13  C12  C11  121.51  3.000
 OHZ  H9   C14  H8   106.28  3.000
 OHZ  H9   C14  C15  109.32  3.000
 OHZ  H8   C14  C15  109.14  3.000
 OHZ  H9   C14  C13  111.51  3.000
 OHZ  H8   C14  C13  109.34  3.000
 OHZ  C15  C14  C13  111.11  3.000
 OHZ  C6   O1   C5   117.97  3.000
 OHZ  H10  N    C    117.14  3.000
 OHZ  H10  N    C1   114.56  3.000
 OHZ  C    N    C1   128.18  3.000
 OHZ  N1   C    O    123.51  3.000
 OHZ  O    C    N    123.88  3.000
 OHZ  N1   C    N    112.61  3.000
 OHZ  H11  N1   C8   117.09  3.000
 OHZ  H11  N1   C    119.05  3.000
 OHZ  C8   N1   C    123.66  3.000
 OHZ  C13  C8   N1   119.37  3.000
 OHZ  N1   C8   C9   120.14  3.000
 OHZ  C13  C8   C9   120.47  3.000
 OHZ  C8   C13  C14  121.76  3.000
 OHZ  C8   C13  C12  118.22  3.000
 OHZ  C14  C13  C12  119.99  3.000
 OHZ  H13  C15  H12  106.64  3.000
 OHZ  H13  C15  O2   111.66  3.000
 OHZ  H12  C15  O2   111.54  3.000
 OHZ  H13  C15  C14  108.79  3.000
 OHZ  H12  C15  C14  109.71  3.000
 OHZ  O2   C15  C14  108.46  3.000
 OHZ  H14  O2   C15  108.17  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
 OHZ  CONST_01  C4   C3   C2   C1     0.00   0.0  0
 OHZ  CONST_02  C4   C5   C7   C1     0.00   0.0  0
 OHZ  CONST_03  C5   C7   C1   C2     0.00   0.0  0
 OHZ  CONST_04  C5   C4   C3   C2     0.00   0.0  0
 OHZ  CONST_05  C7   C1   C2   C3     0.00   0.0  0
 OHZ  CONST_06  C7   C5   C4   C3     0.00   0.0  0
 OHZ  CONST_07  C12  C13  C8   C9     0.00   0.0  0
 OHZ  CONST_08  C12  C11  C10  C9     0.00   0.0  0
 OHZ  CONST_09  C13  C12  C11  C10    0.00   0.0  0
 OHZ  CONST_10  C13  C8   C9   C10    0.00   0.0  0
 OHZ  CONST_11  C8   C13  C12  C11    0.00   0.0  0
 OHZ  CONST_12  C8   C9   C10  C11    0.00   0.0  0
 OHZ  CONST_13  CL   C3   C2   C1   180.00   0.0  0
 OHZ  CONST_14  O1   C5   C7   C1   180.00   0.0  0
 OHZ  CONST_15  N    C1   C2   C3   180.00   0.0  0
 OHZ  CONST_16  O1   C5   C4   C3   180.00   0.0  0
 OHZ  CONST_17  N    C1   C7   C5   180.00   0.0  0
 OHZ  CONST_18  CL   C3   C4   C5   180.00   0.0  0
 OHZ  CONST_19  C14  C13  C8   C9   180.00   0.0  0
 OHZ  CONST_20  N1   C8   C9   C10  180.00   0.0  0
 OHZ  CONST_21  C14  C13  C12  C11  180.00   0.0  0
 OHZ  CONST_22  N1   C8   C13  C12  180.00   0.0  0
 OHZ  CONST_23  H3   C7   C1   C2   180.00   0.0  0
 OHZ  CONST_24  H2   C4   C3   C2   180.00   0.0  0
 OHZ  CONST_25  H1   C2   C3   C4   180.00   0.0  0
 OHZ  CONST_26  H6   C11  C10  C9   180.00   0.0  0
 OHZ  CONST_27  H7   C12  C11  C10  180.00   0.0  0
 OHZ  CONST_28  H4   C9   C10  C11  180.00   0.0  0
 OHZ  CONST_29  H5   C10  C11  C12  180.00   0.0  0
 OHZ  CONST_30  C    N    C1   C2   180.00   0.0  0
 OHZ  CONST_31  C    N    C1   C7     0.00   0.0  0
 OHZ  CONST_34  H10  N    C1   C2     0.00   0.0  0
 OHZ  CONST_36  O    C    N    C1     0.00   0.0  0
 OHZ  CONST_37  C8   N1   C    O      0.00   0.0  0
 OHZ  CONST_38  N1   C    N    C1   180.00   0.0  0
 OHZ  CONST_39  C8   N1   C    N    180.00   0.0  0
 OHZ  Var_01    C7   C5   O1   C6    90.76  30.0  2
 OHZ  Var_02    C15  C14  C13  C12   96.14  30.0  1
 OHZ  Var_03    F    C6   O1   C5   178.41  30.0  3
 OHZ  Var_04    O2   C15  C14  C13  178.52  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
 OHZ  plan-1  C1   0.020
 OHZ  plan-1  C2   0.020
 OHZ  plan-1  C3   0.020
 OHZ  plan-1  C4   0.020
 OHZ  plan-1  C5   0.020
 OHZ  plan-1  C7   0.020
 OHZ  plan-1  O1   0.020
 OHZ  plan-1  CL   0.020
 OHZ  plan-1  N    0.020
 OHZ  plan-1  H1   0.020
 OHZ  plan-1  H2   0.020
 OHZ  plan-1  H3   0.020
 OHZ  plan-2  C9   0.020
 OHZ  plan-2  C10  0.020
 OHZ  plan-2  C11  0.020
 OHZ  plan-2  C12  0.020
 OHZ  plan-2  C14  0.020
 OHZ  plan-2  N1   0.020
 OHZ  plan-2  C8   0.020
 OHZ  plan-2  C13  0.020
 OHZ  plan-2  H4   0.020
 OHZ  plan-2  H5   0.020
 OHZ  plan-2  H6   0.020
 OHZ  plan-2  H7   0.020
 OHZ  plan-3  C1   0.020
 OHZ  plan-3  N    0.020
 OHZ  plan-3  C    0.020
 OHZ  plan-3  O    0.020
 OHZ  plan-3  N1   0.020
 OHZ  plan-3  C8   0.020
 OHZ  plan-3  H10  0.020
 OHZ  plan-3  H11  0.020

