# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 17:42:24 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: 2-{[2-(carboxymethoxy)benzene-1-carbonyl]amino}-3-[(4-chlorophenyl)methoxy]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)COc1ccccc1C(=O)Nc2c(OCc3ccc(Cl)cc3)cccc2C(O)=O
#
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
 7HO  7HO  '2-{[2-(carboxymethoxy)benzene-1-carbonyl]amino}-3-[(4-chlorophenyl)methoxy]benzoic acid'  ligand  48  32  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_7HO
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
 7HO  C13  C   CH2    0  -0.249   1.8127  -2.2146   1.0620
 7HO  C18  C   CR16   0  -0.198   5.0102  -0.5292  -0.0781
 7HO  C17  C   CR6    0  -0.046   4.6954   0.8015   0.1351
 7HO  C16  C   CR16   0  -0.213   3.4570   1.1763   0.6362
 7HO  C15  C   CR16   0  -0.311   2.5193   0.1971   0.9270
 7HO  C19  C   CR16   0  -0.314   4.0596  -1.4971   0.2172
 7HO  C20  C   C      0   0.537  -1.9158   0.0281  -0.2121
 7HO  C21  C   CR6    0  -0.216  -2.0105   1.2059  -1.1303
 7HO  C23  C   CR16   0  -0.259  -2.8654   1.1493  -2.2235
 7HO  C24  C   CR16   0  -0.278  -3.0002   2.2291  -3.0862
 7HO  C27  C   CR6    0   0.388  -1.2679   2.3727  -0.8843
 7HO  CL1  CL  CL     0  -0.132   5.8685   2.0254  -0.2325
 7HO  C2   C   CR16   0  -0.334  -2.6527  -4.4209   0.4782
 7HO  C3   C   CR6    0  -0.062  -2.7200  -3.1958  -0.1890
 7HO  C4   C   CR6    0   0.179  -1.6069  -2.3619  -0.1662
 7HO  C5   C   CR6    0   0.376  -0.4337  -2.7511   0.5003
 7HO  C6   C   CR16   0  -0.410  -0.3968  -3.9550   1.1942
 7HO  C7   C   CR16   0  -0.232  -1.5166  -4.7787   1.1792
 7HO  O9   O   OC    -1  -0.593  -4.5948  -3.7822  -1.4746
 7HO  O10  O   O      0  -0.572  -4.3861  -1.6477  -0.8698
 7HO  O12  O   O2     0  -0.453   0.6030  -1.9000   0.3989
 7HO  C14  C   CR6    0   0.102   2.8134  -1.1497   0.7236
 7HO  O22  O   O      0  -0.471  -2.1172   0.1024   0.9857
 7HO  C25  C   CR16   0  -0.239  -2.2487   3.3688  -2.8543
 7HO  C26  C   CR16   0  -0.389  -1.3824   3.4451  -1.7705
 7HO  O28  O   O2     0  -0.434  -0.4705   2.3649   0.1898
 7HO  C29  C   CH2    0  -0.330   0.3384   3.4943   0.4518
 7HO  C30  C   C      0   0.396   1.0040   3.3864   1.8332
 7HO  O31  O   OC    -1  -0.622   1.9214   4.2136   2.0089
 7HO  O32  O   O      0  -0.578   0.5703   2.5469   2.6350
 7HO  H39  H   HCH2   0   0.243   1.6509  -2.2564   2.1455
 7HO  H38  H   HCH2   0   0.243   2.1908  -3.1943   0.7498
 7HO  H42  H   HCR6   0   0.279   5.9754  -0.8142  -0.4739
 7HO  H41  H   HCR6   0   0.277   3.2294   2.2206   0.8047
 7HO  H40  H   HCR6   0   0.276   1.5547   0.5007   1.3146
 7HO  H43  H   HCR6   0   0.265   4.3016  -2.5386   0.0448
 7HO  H44  H   HCR6   0   0.267  -3.4497   0.2512  -2.3822
 7HO  H45  H   HCR6   0   0.253  -3.6788   2.1759  -3.9266
 7HO  H33  H   HCR6   0   0.245  -3.5046  -5.0865   0.4551
 7HO  H34  H   HCR6   0   0.280   0.4849  -4.2710   1.7349
 7HO  H35  H   HCR6   0   0.254  -1.4852  -5.7182   1.7166
 7HO  H37  H   HNH1   0   0.400  -1.4803  -1.1140  -1.8401
 7HO  H46  H   HCR6   0   0.260  -2.3277   4.2181  -3.5208
 7HO  H47  H   HCR6   0   0.278  -0.8013   4.3465  -1.6328
 7HO  H48  H   HCH2   0   0.225   1.1010   3.6073  -0.3274
 7HO  H49  H   HCH2   0   0.232  -0.2628   4.4131   0.4472
 7HO  C8   C   C      0   0.382  -4.0144  -2.8330  -0.9155
 7HO  N11  N   NH1    0  -0.702  -1.5900  -1.1199  -0.8386

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
 7HO  C25  C26  aromatic  1.390  0.020  1.390
 7HO  C25  C24  aromatic  1.385  0.020  1.385
 7HO  O32  C30  deloc     1.239  0.020  1.239
 7HO  C26  C27  aromatic  1.396  0.020  1.396
 7HO  C30  C29  single    1.537  0.020  1.537
 7HO  C30  O31  deloc     1.248  0.020  1.248
 7HO  C24  C23  aromatic  1.389  0.020  1.389
 7HO  C29  O28  single    1.414  0.020  1.414
 7HO  C27  O28  single    1.338  0.020  1.338
 7HO  C27  C21  aromatic  1.405  0.020  1.405
 7HO  CL1  C17  single    1.735  0.020  1.735
 7HO  C23  C21  aromatic  1.389  0.020  1.389
 7HO  C21  C20  single    1.496  0.020  1.496
 7HO  C16  C17  aromatic  1.388  0.020  1.388
 7HO  C16  C15  aromatic  1.387  0.020  1.387
 7HO  C17  C18  aromatic  1.384  0.020  1.384
 7HO  C20  N11  single    1.348  0.020  1.348
 7HO  C20  O22  double    1.217  0.020  1.217
 7HO  C15  C14  aromatic  1.393  0.020  1.393
 7HO  N11  C4   single    1.412  0.020  1.412
 7HO  C18  C19  aromatic  1.388  0.020  1.388
 7HO  O9   C8   deloc     1.245  0.020  1.245
 7HO  C14  C19  aromatic  1.389  0.020  1.389
 7HO  C14  C13  single    1.500  0.020  1.500
 7HO  C8   O10  deloc     1.243  0.020  1.243
 7HO  C8   C3   single    1.528  0.020  1.528
 7HO  O12  C13  single    1.415  0.020  1.415
 7HO  O12  C5   single    1.345  0.020  1.345
 7HO  C4   C3   aromatic  1.391  0.020  1.391
 7HO  C4   C5   aromatic  1.404  0.020  1.404
 7HO  C3   C2   aromatic  1.397  0.020  1.397
 7HO  C5   C6   aromatic  1.390  0.020  1.390
 7HO  C2   C7   aromatic  1.382  0.020  1.382
 7HO  C6   C7   aromatic  1.390  0.020  1.390
 7HO  C13  H39  single    0.970  0.020  1.090
 7HO  C13  H38  single    0.970  0.020  1.090
 7HO  C18  H42  single    0.930  0.020  1.080
 7HO  C16  H41  single    0.930  0.020  1.080
 7HO  C15  H40  single    0.930  0.020  1.080
 7HO  C19  H43  single    0.930  0.020  1.080
 7HO  C23  H44  single    0.930  0.020  1.080
 7HO  C24  H45  single    0.930  0.020  1.080
 7HO  C2   H33  single    0.930  0.020  1.080
 7HO  C6   H34  single    0.930  0.020  1.080
 7HO  C7   H35  single    0.930  0.020  1.080
 7HO  N11  H37  single    0.860  0.020  1.020
 7HO  C25  H46  single    0.930  0.020  1.080
 7HO  C26  H47  single    0.930  0.020  1.080
 7HO  C29  H48  single    0.970  0.020  1.090
 7HO  C29  H49  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
 7HO  H38  C13  H39  107.36  3.000
 7HO  H38  C13  C14  109.90  3.000
 7HO  H39  C13  C14  110.39  3.000
 7HO  H38  C13  O12  111.13  3.000
 7HO  H39  C13  O12  110.21  3.000
 7HO  C14  C13  O12  107.87  3.000
 7HO  H42  C18  C19  120.34  3.000
 7HO  H42  C18  C17  120.85  3.000
 7HO  C19  C18  C17  118.80  3.000
 7HO  CL1  C17  C16  119.31  3.000
 7HO  C16  C17  C18  121.22  3.000
 7HO  CL1  C17  C18  119.47  3.000
 7HO  H41  C16  C15  120.44  3.000
 7HO  H41  C16  C17  120.31  3.000
 7HO  C15  C16  C17  119.25  3.000
 7HO  H40  C15  C14  120.75  3.000
 7HO  H40  C15  C16  118.65  3.000
 7HO  C14  C15  C16  120.60  3.000
 7HO  H43  C19  C14  119.93  3.000
 7HO  H43  C19  C18  118.92  3.000
 7HO  C14  C19  C18  121.15  3.000
 7HO  O22  C20  N11  123.33  3.000
 7HO  O22  C20  C21  123.06  3.000
 7HO  N11  C20  C21  113.61  3.000
 7HO  C27  C21  C23  119.80  3.000
 7HO  C23  C21  C20  119.33  3.000
 7HO  C27  C21  C20  120.86  3.000
 7HO  H44  C23  C24  120.09  3.000
 7HO  H44  C23  C21  118.76  3.000
 7HO  C24  C23  C21  121.13  3.000
 7HO  H45  C24  C25  120.74  3.000
 7HO  H45  C24  C23  120.36  3.000
 7HO  C25  C24  C23  118.90  3.000
 7HO  O28  C27  C26  124.27  3.000
 7HO  O28  C27  C21  116.79  3.000
 7HO  C26  C27  C21  118.92  3.000
 7HO  H33  C2   C7   119.94  3.000
 7HO  H33  C2   C3   119.45  3.000
 7HO  C7   C2   C3   120.60  3.000
 7HO  C8   C3   C4   122.91  3.000
 7HO  C4   C3   C2   118.65  3.000
 7HO  C8   C3   C2   118.44  3.000
 7HO  N11  C4   C5   117.37  3.000
 7HO  C5   C4   C3   120.67  3.000
 7HO  N11  C4   C3   121.93  3.000
 7HO  O12  C5   C6   124.42  3.000
 7HO  C6   C5   C4   119.94  3.000
 7HO  O12  C5   C4   115.64  3.000
 7HO  H34  C6   C7   119.28  3.000
 7HO  H34  C6   C5   121.62  3.000
 7HO  C7   C6   C5   119.11  3.000
 7HO  H35  C7   C6   119.04  3.000
 7HO  H35  C7   C2   120.01  3.000
 7HO  C6   C7   C2   120.95  3.000
 7HO  C5   O12  C13  118.87  3.000
 7HO  C19  C14  C15  118.97  3.000
 7HO  C19  C14  C13  120.21  3.000
 7HO  C15  C14  C13  120.82  3.000
 7HO  H46  C25  C26  118.86  3.000
 7HO  H46  C25  C24  120.20  3.000
 7HO  C26  C25  C24  120.94  3.000
 7HO  H47  C26  C25  118.69  3.000
 7HO  H47  C26  C27  121.03  3.000
 7HO  C25  C26  C27  120.27  3.000
 7HO  C29  O28  C27  119.02  3.000
 7HO  H49  C29  H48  106.96  3.000
 7HO  H49  C29  C30  107.43  3.000
 7HO  H48  C29  C30  110.17  3.000
 7HO  H49  C29  O28  110.77  3.000
 7HO  H48  C29  O28  110.41  3.000
 7HO  C30  C29  O28  110.99  3.000
 7HO  O32  C30  O31  127.97  3.000
 7HO  O31  C30  C29  113.48  3.000
 7HO  O32  C30  C29  118.52  3.000
 7HO  O10  C8   O9   127.16  3.000
 7HO  O10  C8   C3   117.53  3.000
 7HO  O9   C8   C3   115.30  3.000
 7HO  H37  N11  C4   118.66  3.000
 7HO  H37  N11  C20  118.90  3.000
 7HO  C4   N11  C20  121.66  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
 7HO  CONST_01  C15  C16  C17  C18    0.00   0.0  0
 7HO  CONST_02  C15  C14  C19  C18    0.00   0.0  0
 7HO  CONST_03  C14  C15  C16  C17    0.00   0.0  0
 7HO  CONST_04  C14  C19  C18  C17    0.00   0.0  0
 7HO  CONST_05  C19  C18  C17  C16    0.00   0.0  0
 7HO  CONST_06  C19  C14  C15  C16    0.00   0.0  0
 7HO  CONST_07  C25  C26  C27  C21    0.00   0.0  0
 7HO  CONST_08  C25  C24  C23  C21    0.00   0.0  0
 7HO  CONST_09  C26  C25  C24  C23    0.00   0.0  0
 7HO  CONST_10  C26  C27  C21  C23    0.00   0.0  0
 7HO  CONST_11  C27  C26  C25  C24    0.00   0.0  0
 7HO  CONST_12  C27  C21  C23  C24    0.00   0.0  0
 7HO  CONST_13  C5   C4   C3   C2     0.00   0.0  0
 7HO  CONST_14  C5   C6   C7   C2     0.00   0.0  0
 7HO  CONST_15  C6   C5   C4   C3     0.00   0.0  0
 7HO  CONST_16  C6   C7   C2   C3     0.00   0.0  0
 7HO  CONST_17  C7   C2   C3   C4     0.00   0.0  0
 7HO  CONST_18  C7   C6   C5   C4     0.00   0.0  0
 7HO  CONST_19  C16  C15  C14  C13  180.00   0.0  0
 7HO  CONST_20  C18  C19  C14  C13  180.00   0.0  0
 7HO  CONST_21  CL1  C17  C16  C15  180.00   0.0  0
 7HO  CONST_22  CL1  C17  C18  C19  180.00   0.0  0
 7HO  CONST_23  C26  C27  C21  C20  180.00   0.0  0
 7HO  CONST_24  C24  C23  C21  C20  180.00   0.0  0
 7HO  CONST_25  O28  C27  C21  C23  180.00   0.0  0
 7HO  CONST_26  N11  C4   C3   C2   180.00   0.0  0
 7HO  CONST_27  O12  C5   C4   C3   180.00   0.0  0
 7HO  CONST_28  C8   C3   C4   C5   180.00   0.0  0
 7HO  CONST_29  N11  C4   C5   C6   180.00   0.0  0
 7HO  CONST_30  C8   C3   C2   C7   180.00   0.0  0
 7HO  CONST_31  O12  C5   C6   C7   180.00   0.0  0
 7HO  CONST_32  O28  C27  C26  C25  180.00   0.0  0
 7HO  CONST_33  H41  C16  C17  C18  180.00   0.0  0
 7HO  CONST_34  H40  C15  C16  C17  180.00   0.0  0
 7HO  CONST_35  H43  C19  C18  C17  180.00   0.0  0
 7HO  CONST_36  H42  C18  C17  C16  180.00   0.0  0
 7HO  CONST_37  H47  C26  C27  C21  180.00   0.0  0
 7HO  CONST_38  H45  C24  C23  C21  180.00   0.0  0
 7HO  CONST_39  H46  C25  C24  C23  180.00   0.0  0
 7HO  CONST_40  H44  C23  C21  C27  180.00   0.0  0
 7HO  CONST_41  H34  C6   C7   C2   180.00   0.0  0
 7HO  CONST_42  H35  C7   C2   C3   180.00   0.0  0
 7HO  CONST_43  H33  C2   C3   C4   180.00   0.0  0
 7HO  CONST_44  C4   N11  C20  C21  180.00   0.0  0
 7HO  CONST_48  O22  C20  N11  C4     0.00   0.0  0
 7HO  Var_01    C4   C5   O12  C13  179.02  30.0  2
 7HO  Var_02    O12  C13  C14  C15   53.67  30.0  2
 7HO  Var_03    N11  C20  C21  C23   55.89  30.0  2
 7HO  Var_04    O9   C8   C3   C2   -36.96  30.0  2
 7HO  Var_05    C14  C13  O12  C5   176.89  30.0  3
 7HO  Var_06    C30  C29  O28  C27  170.96  30.0  1
 7HO  Var_07    O32  C30  C29  O28  -14.96  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
 7HO  plan-1  C13  0.020
 7HO  plan-1  C18  0.020
 7HO  plan-1  C17  0.020
 7HO  plan-1  C16  0.020
 7HO  plan-1  C15  0.020
 7HO  plan-1  C19  0.020
 7HO  plan-1  CL1  0.020
 7HO  plan-1  C14  0.020
 7HO  plan-1  H42  0.020
 7HO  plan-1  H41  0.020
 7HO  plan-1  H40  0.020
 7HO  plan-1  H43  0.020
 7HO  plan-2  C2   0.020
 7HO  plan-2  C3   0.020
 7HO  plan-2  C4   0.020
 7HO  plan-2  C5   0.020
 7HO  plan-2  C6   0.020
 7HO  plan-2  C7   0.020
 7HO  plan-2  O12  0.020
 7HO  plan-2  H33  0.020
 7HO  plan-2  H34  0.020
 7HO  plan-2  H35  0.020
 7HO  plan-2  C8   0.020
 7HO  plan-2  N11  0.020
 7HO  plan-3  C20  0.020
 7HO  plan-3  C21  0.020
 7HO  plan-3  C23  0.020
 7HO  plan-3  C24  0.020
 7HO  plan-3  C27  0.020
 7HO  plan-3  C25  0.020
 7HO  plan-3  C26  0.020
 7HO  plan-3  O28  0.020
 7HO  plan-3  H44  0.020
 7HO  plan-3  H45  0.020
 7HO  plan-3  H46  0.020
 7HO  plan-3  H47  0.020
 7HO  plan-4  C20  0.020
 7HO  plan-4  C21  0.020
 7HO  plan-4  C4   0.020
 7HO  plan-4  O22  0.020
 7HO  plan-4  H37  0.020
 7HO  plan-4  N11  0.020
 7HO  plan-5  C29  0.020
 7HO  plan-5  C30  0.020
 7HO  plan-5  O31  0.020
 7HO  plan-5  O32  0.020
 7HO  plan-6  C3   0.020
 7HO  plan-6  O9   0.020
 7HO  plan-6  O10  0.020
 7HO  plan-6  C8   0.020

