# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Jul 21 19:10:53 2021
#   Inital geometry file: a 124 line input string
#   Ligand name: 4-chloranyl-2-[[5-chloranyl-2-(5-methoxy-1,3-dihydroisoindol-2-yl)-1,3-thiazol-4-yl]carbonyl-methyl-amino]-5-fluoranyl-benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2CN(Cc2c1)c3sc(Cl)c(n3)C(=O)N(C)c4cc(Cl)c(F)cc4C(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
 EGU  EGU  '4-chloranyl-2-[[5-chloranyl-2-(5-methoxy-1,3-dihydroisoindol-2-yl)-1,3-thiazol-4-yl]carbonyl-methyl-amino]-5-fluoranyl-benzoic acid'  ligand  48  32  .  2022-03-18  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_EGU
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
 EGU  C27  C   CR16  0  -0.298  29.2496  -6.8166  40.6755
 EGU  C32  C   CR16  0  -0.383  29.6325  -7.5256  41.8095
 EGU  C10  C   CR16  0  -0.449  30.7272  -7.2491  34.5436
 EGU  C30  C   CR16  0  -0.405  31.9282  -6.8339  41.4785
 EGU  C13  C   CR16  0  -0.184  28.5460  -5.5625  34.8420
 EGU  C9   C   CR6   0  -0.015  30.7675  -5.9677  33.9999
 EGU  C28  C   CR56  0   0.026  30.1986  -6.1239  39.9497
 EGU  C29  C   CR56  0   0.068  31.5254  -6.1415  40.3563
 EGU  C14  C   CR6   0   0.288  29.6768  -5.1123  34.1748
 EGU  C31  C   CR6   0   0.391  30.9688  -7.5349  42.2146
 EGU  C11  C   CR6   0   0.638  29.5969  -7.6783  35.1988
 EGU  C12  C   CR6   0  -0.250  28.4971  -6.8472  35.3453
 EGU  C21  C   CR5   0   0.250  31.4673  -3.3371  35.3276
 EGU  C20  C   CR5   0  -0.345  32.8157  -3.2338  35.4098
 EGU  C23  C   CR5   0   0.340  31.7151  -4.2645  37.3066
 EGU  C26  C   CH2   0  -0.274  30.0280  -5.3015  38.7112
 EGU  C24  C   CH2   0  -0.288  32.3739  -5.3411  39.4167
 EGU  C1   C   CH3   0  -0.438  30.5065  -8.9384  44.0732
 EGU  N22  N   N     0  -0.451  30.8510  -3.8983  36.4076
 EGU  N25  N   NR5   0  -0.534  31.3958  -4.8739  38.4489
 EGU  N15  N   NT    0  -0.535  29.7007  -3.7675  33.7419
 EGU  O6   O   O     0  -0.414  31.9277  -4.7891  32.2825
 EGU  O16  O   O     0  -0.447  30.8469  -1.8249  33.6154
 EGU  O7   O   OH1   0  -0.580  33.0712  -6.1215  33.6598
 EGU  O2   O   O2    0  -0.473  31.4237  -8.1920  43.2985
 EGU  F5   F   F     0  -0.287  29.5524  -8.9100  35.7024
 EGU  S19  S   S2    0   0.250  33.3825  -3.9124  36.9032
 EGU  CL4  CL  CL    0  -0.067  27.1205  -7.4099  36.2027
 EGU  CL2  CL  CL    0  -0.060  33.9183  -2.6451  34.2580
 EGU  H1   H   HCR6  0   0.258  28.2094  -6.8186  40.3745
 EGU  H2   H   HCR6  0   0.282  28.8770  -8.0655  42.3632
 EGU  H3   H   HCR6  0   0.306  31.5606  -7.9311  34.4415
 EGU  H4   H   HCR6  0   0.262  32.9651  -6.8455  41.7927
 EGU  H5   H   HCR6  0   0.306  27.7152  -4.8881  34.9989
 EGU  H6   H   HCH2  0   0.265  29.3632  -4.4453  38.8586
 EGU  H7   H   HCH2  0   0.269  33.1458  -5.9586  38.9418
 EGU  H8   H   HCH3  0   0.256  28.4271  -2.3955  32.7882
 EGU  H9   H   HCH3  0   0.254  29.4139  -3.3772  31.6888
 EGU  H10  H   HCH3  0   0.259  28.0393  -4.0976  32.5347
 EGU  H11  H   HCH3  0   0.260  31.0770  -9.3798  44.8865
 EGU  H12  H   HCH3  0   0.229  29.7206  -8.3078  44.4968
 EGU  H13  H   HCH3  0   0.229  30.0410  -9.7404  43.4940
 EGU  H14  H   HOH1  0   0.489  33.8217  -5.8699  33.1001
 EGU  H15  H   HCH2  0   0.250  29.6310  -5.8731  37.8664
 EGU  H16  H   HCH2  0   0.275  32.8765  -4.5071  39.9179
 EGU  C17  C   C     0   0.510  30.6623  -2.9007  34.1511
 EGU  C8   C   C     0   0.509  31.9634  -5.5467  33.2187
 EGU  C3   C   CH3   0  -0.542  28.8523  -3.3827  32.6238

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
 EGU  O6   C8   double    1.205  0.020  1.205
 EGU  C3   N15  single    1.455  0.020  1.455
 EGU  C8   O7   single    1.324  0.020  1.324
 EGU  C8   C9   single    1.489  0.020  1.489
 EGU  O16  C17  double    1.216  0.020  1.216
 EGU  N15  C14  single    1.413  0.020  1.413
 EGU  N15  C17  single    1.358  0.020  1.358
 EGU  C9   C14  aromatic  1.397  0.020  1.397
 EGU  C9   C10  aromatic  1.393  0.020  1.393
 EGU  C14  C13  aromatic  1.388  0.020  1.388
 EGU  C10  C11  aromatic  1.375  0.020  1.375
 EGU  C17  C21  single    1.491  0.020  1.491
 EGU  C13  C12  aromatic  1.381  0.020  1.381
 EGU  CL2  C20  single    1.700  0.020  1.700
 EGU  C11  C12  aromatic  1.386  0.020  1.386
 EGU  C11  F5   single    1.331  0.020  1.331
 EGU  C12  CL4  single    1.717  0.020  1.717
 EGU  C21  C20  aromatic  1.355  0.020  1.355
 EGU  C21  N22  aromatic  1.364  0.020  1.364
 EGU  C20  S19  aromatic  1.735  0.020  1.735
 EGU  N22  C23  aromatic  1.300  0.020  1.300
 EGU  S19  C23  aromatic  1.751  0.020  1.751
 EGU  C23  N25  single    1.334  0.020  1.334
 EGU  N25  C26  single    1.457  0.020  1.457
 EGU  N25  C24  single    1.453  0.020  1.453
 EGU  C26  C28  single    1.496  0.020  1.496
 EGU  C24  C29  single    1.498  0.020  1.498
 EGU  C28  C29  aromatic  1.388  0.020  1.388
 EGU  C28  C27  aromatic  1.381  0.020  1.381
 EGU  C29  C30  aromatic  1.379  0.020  1.379
 EGU  C27  C32  aromatic  1.391  0.020  1.391
 EGU  C30  C31  aromatic  1.398  0.020  1.398
 EGU  C32  C31  aromatic  1.396  0.020  1.396
 EGU  C31  O2   single    1.347  0.020  1.347
 EGU  O2   C1   single    1.414  0.020  1.414
 EGU  C27  H1   single    0.930  0.020  1.080
 EGU  C32  H2   single    0.930  0.020  1.080
 EGU  C10  H3   single    0.930  0.020  1.080
 EGU  C30  H4   single    0.930  0.020  1.080
 EGU  C13  H5   single    0.930  0.020  1.080
 EGU  C26  H6   single    0.970  0.020  1.090
 EGU  C24  H7   single    0.970  0.020  1.090
 EGU  C3   H8   single    0.970  0.020  1.090
 EGU  C3   H9   single    0.970  0.020  1.090
 EGU  C3   H10  single    0.970  0.020  1.090
 EGU  C1   H11  single    0.970  0.020  1.090
 EGU  C1   H12  single    0.970  0.020  1.090
 EGU  C1   H13  single    0.970  0.020  1.090
 EGU  O7   H14  single    0.850  0.020  0.980
 EGU  C26  H15  single    0.970  0.020  1.090
 EGU  C24  H16  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
 EGU  H1   C27  C28  120.99  3.000
 EGU  H1   C27  C32  119.35  3.000
 EGU  C28  C27  C32  119.67  3.000
 EGU  H2   C32  C31  121.12  3.000
 EGU  H2   C32  C27  118.66  3.000
 EGU  C31  C32  C27  120.22  3.000
 EGU  H3   C10  C11  118.78  3.000
 EGU  H3   C10  C9   121.40  3.000
 EGU  C11  C10  C9   119.80  3.000
 EGU  H4   C30  C31  119.92  3.000
 EGU  H4   C30  C29  121.40  3.000
 EGU  C31  C30  C29  118.68  3.000
 EGU  H5   C13  C12  120.01  3.000
 EGU  H5   C13  C14  119.56  3.000
 EGU  C12  C13  C14  120.39  3.000
 EGU  C8   C9   C14  121.31  3.000
 EGU  C14  C9   C10  119.46  3.000
 EGU  C8   C9   C10  119.22  3.000
 EGU  C26  C28  C29  111.01  3.000
 EGU  C29  C28  C27  119.77  3.000
 EGU  C26  C28  C27  129.22  3.000
 EGU  C24  C29  C28  110.55  3.000
 EGU  C28  C29  C30  121.61  3.000
 EGU  C24  C29  C30  127.84  3.000
 EGU  N15  C14  C9   122.08  3.000
 EGU  C9   C14  C13  119.85  3.000
 EGU  N15  C14  C13  118.02  3.000
 EGU  O2   C31  C30  115.90  3.000
 EGU  O2   C31  C32  124.05  3.000
 EGU  C30  C31  C32  120.05  3.000
 EGU  F5   C11  C12  119.22  3.000
 EGU  F5   C11  C10  119.76  3.000
 EGU  C12  C11  C10  121.02  3.000
 EGU  CL4  C12  C11  119.50  3.000
 EGU  CL4  C12  C13  121.03  3.000
 EGU  C11  C12  C13  119.42  3.000
 EGU  N22  C21  C17  120.08  3.000
 EGU  N22  C21  C20  115.65  3.000
 EGU  C17  C21  C20  124.26  3.000
 EGU  CL2  C20  S19  120.44  3.000
 EGU  S19  C20  C21  110.33  3.000
 EGU  CL2  C20  C21  129.12  3.000
 EGU  S19  C23  N25  121.14  3.000
 EGU  N25  C23  N22  124.20  3.000
 EGU  S19  C23  N22  114.65  3.000
 EGU  H15  C26  H6   106.99  3.000
 EGU  H15  C26  N25  110.78  3.000
 EGU  H6   C26  N25  111.41  3.000
 EGU  H15  C26  C28  113.15  3.000
 EGU  H6   C26  C28  112.83  3.000
 EGU  N25  C26  C28  101.73  3.000
 EGU  H16  C24  H7   107.69  3.000
 EGU  H16  C24  N25  111.65  3.000
 EGU  H7   C24  N25  111.49  3.000
 EGU  H16  C24  C29  112.32  3.000
 EGU  H7   C24  C29  111.68  3.000
 EGU  N25  C24  C29  102.03  3.000
 EGU  H13  C1   H12  108.80  3.000
 EGU  H13  C1   H11  108.78  3.000
 EGU  H12  C1   H11  108.76  3.000
 EGU  H13  C1   O2   111.92  3.000
 EGU  H12  C1   O2   111.97  3.000
 EGU  H11  C1   O2   106.49  3.000
 EGU  C23  N22  C21  111.29  3.000
 EGU  C24  N25  C26  114.69  3.000
 EGU  C24  N25  C23  123.80  3.000
 EGU  C26  N25  C23  120.87  3.000
 EGU  C3   N15  C17  118.40  3.000
 EGU  C17  N15  C14  121.82  3.000
 EGU  C3   N15  C14  118.50  3.000
 EGU  H14  O7   C8   110.05  3.000
 EGU  C1   O2   C31  118.66  3.000
 EGU  C23  S19  C20   88.04  3.000
 EGU  O16  C17  N15  122.65  3.000
 EGU  N15  C17  C21  115.68  3.000
 EGU  O16  C17  C21  121.65  3.000
 EGU  O7   C8   O6   123.83  3.000
 EGU  O7   C8   C9   111.99  3.000
 EGU  O6   C8   C9   124.16  3.000
 EGU  H10  C3   H9   108.57  3.000
 EGU  H10  C3   H8   108.49  3.000
 EGU  H9   C3   H8   109.05  3.000
 EGU  H10  C3   N15  108.98  3.000
 EGU  H9   C3   N15  111.09  3.000
 EGU  H8   C3   N15  110.60  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
 EGU  CONST_01  C30  C29  C28  C27     0.00   0.0  0
 EGU  CONST_02  C30  C31  C32  C27     0.00   0.0  0
 EGU  CONST_03  C29  C28  C27  C32     0.00   0.0  0
 EGU  CONST_04  C29  C30  C31  C32     0.00   0.0  0
 EGU  CONST_05  C13  C14  C9   C10     0.00   0.0  0
 EGU  CONST_06  C13  C12  C11  C10     0.00   0.0  0
 EGU  CONST_07  C12  C13  C14  C9      0.00   0.0  0
 EGU  CONST_08  C12  C11  C10  C9      0.00   0.0  0
 EGU  CONST_09  C31  C30  C29  C28     0.00   0.0  0
 EGU  CONST_10  C31  C32  C27  C28     0.00   0.0  0
 EGU  CONST_11  C11  C10  C9   C14     0.00   0.0  0
 EGU  CONST_12  C11  C12  C13  C14     0.00   0.0  0
 EGU  CONST_13  C23  S19  C20  C21     0.00   0.0  0
 EGU  CONST_14  S19  C23  N22  C21     0.00   0.0  0
 EGU  CONST_15  C23  N22  C21  C20     0.00   0.0  0
 EGU  CONST_16  N22  C23  S19  C20     0.00   0.0  0
 EGU  CONST_17  S19  C20  C21  N22     0.00   0.0  0
 EGU  CONST_18  N25  C23  N22  C21   180.00   0.0  0
 EGU  CONST_19  N25  C23  S19  C20   180.00   0.0  0
 EGU  CONST_20  O2   C31  C32  C27   180.00   0.0  0
 EGU  CONST_21  N15  C14  C9   C10   180.00   0.0  0
 EGU  CONST_22  CL4  C12  C11  C10   180.00   0.0  0
 EGU  CONST_23  C8   C9   C14  C13   180.00   0.0  0
 EGU  CONST_24  F5   C11  C12  C13   180.00   0.0  0
 EGU  CONST_25  F5   C11  C10  C9    180.00   0.0  0
 EGU  CONST_26  O2   C31  C30  C29   180.00   0.0  0
 EGU  CONST_27  CL4  C12  C13  C14   180.00   0.0  0
 EGU  CONST_28  C8   C9   C10  C11   180.00   0.0  0
 EGU  CONST_29  N15  C14  C13  C12   180.00   0.0  0
 EGU  CONST_30  C17  C21  N22  C23   180.00   0.0  0
 EGU  CONST_31  CL2  C20  S19  C23   180.00   0.0  0
 EGU  CONST_32  S19  C20  C21  C17   180.00   0.0  0
 EGU  CONST_33  CL2  C20  C21  N22   180.00   0.0  0
 EGU  CONST_34  H4   C30  C31  C32   180.00   0.0  0
 EGU  CONST_35  H2   C32  C31  C30   180.00   0.0  0
 EGU  CONST_36  H5   C13  C14  C9    180.00   0.0  0
 EGU  CONST_37  H1   C27  C28  C29   180.00   0.0  0
 EGU  CONST_38  H3   C10  C9   C14   180.00   0.0  0
 EGU  CONST_39  C21  C17  N15  C14     0.00   0.0  0
 EGU  CONST_44  O16  C17  N15  C14   180.00   0.0  0
 EGU  CONST_45  C3   N15  C17  C21   180.00   0.0  0
 EGU  CONST_46  H14  O7   C8   C9    180.00   0.0  0
 EGU  CONST_47  O16  C17  N15  C3      0.00   0.0  0
 EGU  Var_01    N25  C26  C28  C27  -179.07  30.0  1
 EGU  Var_02    N25  C24  C29  C30   179.58  30.0  1
 EGU  Var_03    C23  N25  C26  C28   170.37  30.0  1
 EGU  Var_04    N22  C23  N25  C26     6.36  30.0  1
 EGU  Var_05    O6   C8   C9   C10   147.20  30.0  2
 EGU  Var_06    O16  C17  C21  C20   -46.18  30.0  2
 EGU  Var_07    H8   C3   N15  C14   141.44  30.0  3
 EGU  Var_08    H11  C1   O2   C31  -179.97  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
 EGU  plan-1  C21  0.020
 EGU  plan-1  C20  0.020
 EGU  plan-1  C23  0.020
 EGU  plan-1  N22  0.020
 EGU  plan-1  N25  0.020
 EGU  plan-1  S19  0.020
 EGU  plan-1  CL2  0.020
 EGU  plan-1  C17  0.020
 EGU  plan-2  C10  0.020
 EGU  plan-2  C13  0.020
 EGU  plan-2  C9   0.020
 EGU  plan-2  C14  0.020
 EGU  plan-2  C11  0.020
 EGU  plan-2  C12  0.020
 EGU  plan-2  N15  0.020
 EGU  plan-2  F5   0.020
 EGU  plan-2  CL4  0.020
 EGU  plan-2  H3   0.020
 EGU  plan-2  H5   0.020
 EGU  plan-2  C8   0.020
 EGU  plan-3  C27  0.020
 EGU  plan-3  C32  0.020
 EGU  plan-3  C30  0.020
 EGU  plan-3  C28  0.020
 EGU  plan-3  C29  0.020
 EGU  plan-3  C31  0.020
 EGU  plan-3  C26  0.020
 EGU  plan-3  C24  0.020
 EGU  plan-3  O2   0.020
 EGU  plan-3  H1   0.020
 EGU  plan-3  H2   0.020
 EGU  plan-3  H4   0.020
 EGU  plan-4  C14  0.020
 EGU  plan-4  C21  0.020
 EGU  plan-4  N15  0.020
 EGU  plan-4  O16  0.020
 EGU  plan-4  C17  0.020
 EGU  plan-4  C3   0.020
 EGU  plan-5  C9   0.020
 EGU  plan-5  O6   0.020
 EGU  plan-5  O7   0.020
 EGU  plan-5  H14  0.020
 EGU  plan-5  C8   0.020

