# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri May  1 21:48:33 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: 3-[[3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoyl]amino]benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(NC(=O)CC(=O)NCCCNCc2ccc(c(Cl)c2)c3ccccc3)c1
#
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
 C98  C98  '3-[[3-[3-[(3-chloranyl-4-phenyl-phenyl)methylamino]propylamino]-3-oxidanylidene-propanoyl]amino]benzoic acid'  ligand  60  34  .  2021-08-08  2021-08-08  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_C98
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
 C98  CL   CL  CL    0  -0.131   -7.9709   1.4694   2.1669
 C98  C17  C   CR6   0  -0.108   -6.8690   0.8828   0.9594
 C98  C16  C   CR6   0   0.140   -7.2241  -0.1867   0.1397
 C98  C19  C   CR6   0   0.063   -8.5033  -0.9197   0.2547
 C98  C24  C   CR16  0  -0.294   -9.3415  -1.0313  -0.8535
 C98  C23  C   CR16  0  -0.242  -10.5249  -1.7530  -0.7755
 C98  C22  C   CR16  0  -0.263  -10.8830  -2.3766   0.4117
 C98  C21  C   CR16  0  -0.243  -10.0500  -2.2763   1.5194
 C98  C20  C   CR16  0  -0.285   -8.8700  -1.5518   1.4425
 C98  C15  C   CR16  0  -0.296   -6.2982  -0.5640  -0.8342
 C98  C14  C   CR16  0  -0.269   -5.0805   0.0782  -0.9768
 C98  C18  C   CR16  0  -0.247   -5.6506   1.5327   0.8302
 C98  C13  C   CR6   0   0.056   -4.7394   1.1377  -0.1412
 C98  C12  C   CH2   0  -0.302   -3.4312   1.8688  -0.2924
 C98  N2   N   NH1   0  -0.600   -2.3603   0.9789  -0.6852
 C98  C11  C   CH2   0  -0.253   -1.1037   1.6674  -0.9082
 C98  C10  C   CH2   0  -0.454   -0.0237   0.6936  -1.3519
 C98  C9   C   CH2   0  -0.284    1.2965   1.4043  -1.6232
 C98  N1   N   NH1   0  -0.621    2.3411   0.5065  -2.0672
 C98  C8   C   C     0   0.544    3.1541  -0.1467  -1.2296
 C98  O3   O   O     0  -0.488    3.1376  -0.0089  -0.0152
 C98  C7   C   CH2   0  -0.709    4.1402  -1.0973  -1.8930
 C98  C6   C   C     0   0.527    5.5478  -0.7438  -1.4574
 C98  O2   O   O     0  -0.456    6.2325   0.0346  -2.0943
 C98  N    N   NH1   0  -0.724    5.9387  -1.3441  -0.3072
 C98  C5   C   CR6   0   0.401    7.1304  -1.1931   0.4058
 C98  C4   C   CR16  0  -0.334    7.2148  -1.8506   1.6363
 C98  C3   C   CR16  0  -0.229    8.3593  -1.7632   2.4064
 C98  C2   C   CR16  0  -0.284    9.4472  -1.0204   1.9724
 C98  C25  C   CR16  0  -0.334    8.2200  -0.4489  -0.0366
 C98  C1   C   CR6   0  -0.065    9.3693  -0.3663   0.7473
 C98  C    C   C     0   0.539   10.4972   0.4429   0.2152
 C98  O1   O   OH1   0  -0.593   11.5340   0.4892   1.0390
 C98  O    O   O     0  -0.437   10.4778   1.0030  -0.8546
 C98  H1   H   HCR6  0   0.255   -9.0688  -0.5439  -1.7818
 C98  H2   H   HCR6  0   0.258  -11.1665  -1.8270  -1.6438
 C98  H3   H   HCR6  0   0.258  -11.8039  -2.9421   0.4731
 C98  H4   H   HCR6  0   0.258  -10.3165  -2.7695   2.4454
 C98  H5   H   HCR6  0   0.254   -8.2219  -1.4928   2.3074
 C98  H6   H   HCR6  0   0.260   -6.5372  -1.3963  -1.4847
 C98  H7   H   HCR6  0   0.253   -4.3831  -0.2568  -1.7326
 C98  H8   H   HCR6  0   0.272   -5.4118   2.3557   1.4923
 C98  H9   H   HCH2  0   0.247   -3.5414   2.6268  -1.0758
 C98  H10  H   HCH2  0   0.217   -3.2195   2.4245   0.6339
 C98  H11  H   HNH1  0   0.344   -2.2305   0.2797   0.0373
 C98  H13  H   HCH2  0   0.222   -1.2604   2.4192  -1.6886
 C98  H14  H   HCH2  0   0.194   -0.7592   2.2167  -0.0174
 C98  H15  H   HCH2  0   0.231    0.1279  -0.0679  -0.5810
 C98  H16  H   HCH2  0   0.229   -0.3545   0.1760  -2.2558
 C98  H17  H   HCH2  0   0.252    1.1625   2.1603  -2.3981
 C98  H18  H   HCH2  0   0.244    1.6406   1.9233  -0.7283
 C98  H19  H   HNH1  0   0.407    2.4004   0.3092  -3.0525
 C98  H20  H   HCH2  0   0.307    3.8726  -2.1144  -1.5978
 C98  H21  H   HCH2  0   0.298    4.0928  -1.0460  -2.9800
 C98  H22  H   HNH1  0   0.419    5.2562  -1.9413   0.1343
 C98  H23  H   HCR6  0   0.282    6.3750  -2.4353   1.9925
 C98  H24  H   HCR6  0   0.271    8.4020  -2.2807   3.3551
 C98  H25  H   HCR6  0   0.269   10.3339  -0.9635   2.5872
 C98  H26  H   HCR6  0   0.289    8.1871   0.0671  -0.9813
 C98  H27  H   HOH1  0   0.488   12.2415   1.0244   0.6501

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
 C98  CL   C17  single    1.737  0.020  1.737
 C98  C21  C20  aromatic  1.387  0.020  1.387
 C98  C21  C22  aromatic  1.390  0.020  1.390
 C98  C17  C18  aromatic  1.387  0.020  1.387
 C98  C17  C16  aromatic  1.394  0.020  1.394
 C98  C20  C19  aromatic  1.395  0.020  1.395
 C98  C18  C13  aromatic  1.389  0.020  1.389
 C98  C22  C23  aromatic  1.388  0.020  1.388
 C98  C19  C16  single    1.479  0.020  1.479
 C98  C19  C24  aromatic  1.394  0.020  1.394
 C98  C23  C24  aromatic  1.388  0.020  1.388
 C98  C16  C15  aromatic  1.396  0.020  1.396
 C98  C13  C12  single    1.506  0.020  1.506
 C98  C13  C14  aromatic  1.392  0.020  1.392
 C98  C12  N2   single    1.447  0.020  1.447
 C98  C15  C14  aromatic  1.384  0.020  1.384
 C98  C11  N2   single    1.450  0.020  1.450
 C98  C11  C10  single    1.520  0.020  1.520
 C98  C9   C10  single    1.524  0.020  1.524
 C98  C9   N1   single    1.447  0.020  1.447
 C98  N1   C8   single    1.338  0.020  1.338
 C98  O3   C8   double    1.222  0.020  1.222
 C98  C8   C7   single    1.522  0.020  1.522
 C98  C7   C6   single    1.515  0.020  1.515
 C98  C6   N    single    1.355  0.020  1.355
 C98  C6   O2   double    1.217  0.020  1.217
 C98  N    C5   single    1.397  0.020  1.397
 C98  C5   C25  aromatic  1.392  0.020  1.392
 C98  C5   C4   aromatic  1.398  0.020  1.398
 C98  C25  C1   aromatic  1.394  0.020  1.394
 C98  O    C    double    1.208  0.020  1.208
 C98  C4   C3   aromatic  1.382  0.020  1.382
 C98  C1   C    single    1.487  0.020  1.487
 C98  C1   C2   aromatic  1.391  0.020  1.391
 C98  C    O1   single    1.325  0.020  1.325
 C98  C3   C2   aromatic  1.387  0.020  1.387
 C98  C24  H1   single    0.930  0.020  1.080
 C98  C23  H2   single    0.930  0.020  1.080
 C98  C22  H3   single    0.930  0.020  1.080
 C98  C21  H4   single    0.930  0.020  1.080
 C98  C20  H5   single    0.930  0.020  1.080
 C98  C15  H6   single    0.930  0.020  1.080
 C98  C14  H7   single    0.930  0.020  1.080
 C98  C18  H8   single    0.930  0.020  1.080
 C98  C12  H9   single    0.970  0.020  1.090
 C98  C12  H10  single    0.970  0.020  1.090
 C98  N2   H11  single    0.890  0.020  1.040
 C98  C11  H13  single    0.970  0.020  1.090
 C98  C11  H14  single    0.970  0.020  1.090
 C98  C10  H15  single    0.970  0.020  1.090
 C98  C10  H16  single    0.970  0.020  1.090
 C98  C9   H17  single    0.970  0.020  1.090
 C98  C9   H18  single    0.970  0.020  1.090
 C98  N1   H19  single    0.860  0.020  1.020
 C98  C7   H20  single    0.970  0.020  1.090
 C98  C7   H21  single    0.970  0.020  1.090
 C98  N    H22  single    0.860  0.020  1.020
 C98  C4   H23  single    0.930  0.020  1.080
 C98  C3   H24  single    0.930  0.020  1.080
 C98  C2   H25  single    0.930  0.020  1.080
 C98  C25  H26  single    0.930  0.020  1.080
 C98  O1   H27  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
 C98  C18  C17  C16  121.91  3.000
 C98  C16  C17  CL   120.43  3.000
 C98  C18  C17  CL   117.64  3.000
 C98  C15  C16  C19  119.61  3.000
 C98  C15  C16  C17  116.68  3.000
 C98  C19  C16  C17  123.71  3.000
 C98  C20  C19  C24  118.86  3.000
 C98  C24  C19  C16  119.86  3.000
 C98  C20  C19  C16  121.23  3.000
 C98  H1   C24  C23  119.77  3.000
 C98  H1   C24  C19  119.60  3.000
 C98  C23  C24  C19  120.63  3.000
 C98  H2   C23  C22  120.17  3.000
 C98  H2   C23  C24  119.73  3.000
 C98  C22  C23  C24  120.10  3.000
 C98  H3   C22  C21  120.17  3.000
 C98  H3   C22  C23  120.18  3.000
 C98  C21  C22  C23  119.65  3.000
 C98  H4   C21  C20  119.66  3.000
 C98  H4   C21  C22  120.10  3.000
 C98  C20  C21  C22  120.24  3.000
 C98  H5   C20  C21  119.58  3.000
 C98  H5   C20  C19  119.89  3.000
 C98  C21  C20  C19  120.52  3.000
 C98  H6   C15  C14  119.27  3.000
 C98  H6   C15  C16  118.71  3.000
 C98  C14  C15  C16  122.01  3.000
 C98  H7   C14  C13  119.82  3.000
 C98  H7   C14  C15  119.71  3.000
 C98  C13  C14  C15  120.47  3.000
 C98  H8   C18  C13  119.94  3.000
 C98  H8   C18  C17  119.52  3.000
 C98  C13  C18  C17  120.54  3.000
 C98  C12  C13  C18  120.13  3.000
 C98  C12  C13  C14  121.47  3.000
 C98  C18  C13  C14  118.39  3.000
 C98  H10  C12  H9   105.76  3.000
 C98  H10  C12  N2   113.37  3.000
 C98  H9   C12  N2   107.82  3.000
 C98  H10  C12  C13  109.12  3.000
 C98  H9   C12  C13  108.68  3.000
 C98  N2   C12  C13  111.82  3.000
 C98  H11  N2   C11  109.04  3.000
 C98  H11  N2   C12  109.00  3.000
 C98  C11  N2   C12  113.03  3.000
 C98  H14  C11  H13  106.18  3.000
 C98  H14  C11  C10  109.46  3.000
 C98  H13  C11  C10  109.48  3.000
 C98  H14  C11  N2   112.54  3.000
 C98  H13  C11  N2   108.16  3.000
 C98  C10  C11  N2   110.87  3.000
 C98  H16  C10  H15  107.16  3.000
 C98  H16  C10  C9   109.63  3.000
 C98  H15  C10  C9   109.27  3.000
 C98  H16  C10  C11  109.26  3.000
 C98  H15  C10  C11  109.79  3.000
 C98  C9   C10  C11  111.63  3.000
 C98  H18  C9   H17  106.97  3.000
 C98  H18  C9   N1   108.62  3.000
 C98  H17  C9   N1   107.50  3.000
 C98  H18  C9   C10  110.45  3.000
 C98  H17  C9   C10  110.08  3.000
 C98  N1   C9   C10  113.00  3.000
 C98  H19  N1   C8   118.78  3.000
 C98  H19  N1   C9   117.67  3.000
 C98  C8   N1   C9   123.34  3.000
 C98  C7   C8   O3   120.82  3.000
 C98  C7   C8   N1   115.21  3.000
 C98  O3   C8   N1   123.98  3.000
 C98  H21  C7   H20  107.64  3.000
 C98  H21  C7   C6   108.44  3.000
 C98  H20  C7   C6   111.53  3.000
 C98  H21  C7   C8   112.17  3.000
 C98  H20  C7   C8   107.76  3.000
 C98  C6   C7   C8   109.32  3.000
 C98  N    C6   O2   124.43  3.000
 C98  O2   C6   C7   121.44  3.000
 C98  N    C6   C7   114.12  3.000
 C98  H22  N    C5   114.70  3.000
 C98  H22  N    C6   116.02  3.000
 C98  C5   N    C6   129.15  3.000
 C98  C25  C5   C4   118.95  3.000
 C98  C4   C5   N    116.74  3.000
 C98  C25  C5   N    124.30  3.000
 C98  H23  C4   C3   119.52  3.000
 C98  H23  C4   C5   119.77  3.000
 C98  C3   C4   C5   120.71  3.000
 C98  H24  C3   C2   119.99  3.000
 C98  H24  C3   C4   119.42  3.000
 C98  C2   C3   C4   120.60  3.000
 C98  H25  C2   C1   121.49  3.000
 C98  H25  C2   C3   119.59  3.000
 C98  C1   C2   C3   118.92  3.000
 C98  H26  C25  C1   119.35  3.000
 C98  H26  C25  C5   120.74  3.000
 C98  C1   C25  C5   119.91  3.000
 C98  C    C1   C25  117.17  3.000
 C98  C    C1   C2   121.92  3.000
 C98  C25  C1   C2   120.91  3.000
 C98  O    C    O1   123.17  3.000
 C98  O1   C    C1   112.96  3.000
 C98  O    C    C1   123.87  3.000
 C98  H27  O1   C    109.95  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
 C98  CONST_01  C14  C13  C18  C17     0.00   0.0  0
 C98  CONST_04  C14  C15  C16  C17     0.00   0.0  0
 C98  CONST_05  C13  C18  C17  C16     0.00   0.0  0
 C98  CONST_06  C21  C20  C19  C16   180.00   0.0  0
 C98  CONST_07  C23  C24  C19  C16   180.00   0.0  0
 C98  CONST_08  C13  C14  C15  C16     0.00   0.0  0
 C98  CONST_09  C22  C21  C20  C19     0.00   0.0  0
 C98  CONST_10  C18  C17  C16  C19   180.00   0.0  0
 C98  CONST_11  C14  C15  C16  C19   180.00   0.0  0
 C98  CONST_12  C22  C23  C24  C19     0.00   0.0  0
 C98  CONST_13  C21  C20  C19  C24     0.00   0.0  0
 C98  CONST_15  C21  C22  C23  C24     0.00   0.0  0
 C98  CONST_16  C20  C21  C22  C23     0.00   0.0  0
 C98  CONST_17  C20  C19  C24  C23     0.00   0.0  0
 C98  CONST_19  C18  C17  C16  C15     0.00   0.0  0
 C98  CONST_20  C18  C13  C14  C15     0.00   0.0  0
 C98  CONST_21  C2   C1   C25  C5      0.00   0.0  0
 C98  CONST_22  C2   C3   C4   C5      0.00   0.0  0
 C98  CONST_23  C1   C25  C5   C4      0.00   0.0  0
 C98  CONST_24  C1   C2   C3   C4      0.00   0.0  0
 C98  CONST_25  C25  C5   C4   C3      0.00   0.0  0
 C98  CONST_26  C25  C1   C2   C3      0.00   0.0  0
 C98  CONST_27  C13  C18  C17  CL    180.00   0.0  0
 C98  CONST_28  C19  C16  C17  CL      0.00   0.0  0
 C98  CONST_29  C15  C16  C17  CL    180.00   0.0  0
 C98  CONST_30  C12  C13  C18  C17   180.00   0.0  0
 C98  CONST_31  C12  C13  C14  C15   180.00   0.0  0
 C98  CONST_32  C1   C25  C5   N     180.00   0.0  0
 C98  CONST_33  C3   C4   C5   N     180.00   0.0  0
 C98  CONST_34  C    C1   C25  C5    180.00   0.0  0
 C98  CONST_35  C    C1   C2   C3    180.00   0.0  0
 C98  CONST_36  H6   C15  C16  C17   180.00   0.0  0
 C98  CONST_37  H8   C18  C17  C16   180.00   0.0  0
 C98  CONST_38  H5   C20  C19  C16     0.00   0.0  0
 C98  CONST_39  H1   C24  C19  C16     0.00   0.0  0
 C98  CONST_40  H7   C14  C15  C16   180.00   0.0  0
 C98  CONST_41  H4   C21  C20  C19   180.00   0.0  0
 C98  CONST_42  H2   C23  C24  C19   180.00   0.0  0
 C98  CONST_43  H3   C22  C23  C24   180.00   0.0  0
 C98  CONST_44  H24  C3   C4   C5    180.00   0.0  0
 C98  CONST_45  H26  C25  C5   C4    180.00   0.0  0
 C98  CONST_46  H25  C2   C3   C4    180.00   0.0  0
 C98  CONST_47  H23  C4   C3   C2    180.00   0.0  0
 C98  CONST_48  C25  C5   N    C6      0.00   0.0  0
 C98  CONST_49  C4   C5   N    C6    180.00   0.0  0
 C98  CONST_50  H22  N    C5   C4      0.00   0.0  0
 C98  CONST_51  C5   N    C6   C7    180.00   0.0  0
 C98  CONST_52  C5   N    C6   O2      0.00   0.0  0
 C98  CONST_53  H27  O1   C    C1    180.00   0.0  0
 C98  CONST_54  O3   C8   N1   C9      0.00   0.0  0
 C98  CONST_55  C7   C8   N1   C9    180.00   0.0  0
 C98  CONST_56  H19  N1   C8   O3    180.00   0.0  0
 C98  Var_01    N2   C12  C13  C14   -35.60  30.0  2
 C98  Var_02    O    C    C1   C2    178.47  30.0  2
 C98  Var_03    C11  N2   C12  C13   176.89  30.0  3
 C98  Var_04    C10  C11  N2   C12  -178.56  30.0  1
 C98  Var_05    C9   C10  C11  N2    178.65  30.0  3
 C98  Var_06    N1   C9   C10  C11  -179.14  30.0  1
 C98  Var_07    C8   N1   C9   C10   -87.96  30.0  3
 C98  Var_08    C6   C7   C8   N1    125.00  30.0  3
 C98  Var_09    N    C6   C7   C8     87.23  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
 C98  plan-1  CL   0.020
 C98  plan-1  C17  0.020
 C98  plan-1  C16  0.020
 C98  plan-1  C19  0.020
 C98  plan-1  C15  0.020
 C98  plan-1  C14  0.020
 C98  plan-1  C18  0.020
 C98  plan-1  C13  0.020
 C98  plan-1  C12  0.020
 C98  plan-1  H6   0.020
 C98  plan-1  H7   0.020
 C98  plan-1  H8   0.020
 C98  plan-2  C16  0.020
 C98  plan-2  C19  0.020
 C98  plan-2  C24  0.020
 C98  plan-2  C23  0.020
 C98  plan-2  C22  0.020
 C98  plan-2  C21  0.020
 C98  plan-2  C20  0.020
 C98  plan-2  H1   0.020
 C98  plan-2  H2   0.020
 C98  plan-2  H3   0.020
 C98  plan-2  H4   0.020
 C98  plan-2  H5   0.020
 C98  plan-3  N    0.020
 C98  plan-3  C5   0.020
 C98  plan-3  C4   0.020
 C98  plan-3  C3   0.020
 C98  plan-3  C2   0.020
 C98  plan-3  C25  0.020
 C98  plan-3  C1   0.020
 C98  plan-3  C    0.020
 C98  plan-3  H23  0.020
 C98  plan-3  H24  0.020
 C98  plan-3  H25  0.020
 C98  plan-3  H26  0.020
 C98  plan-4  C9   0.020
 C98  plan-4  N1   0.020
 C98  plan-4  C8   0.020
 C98  plan-4  O3   0.020
 C98  plan-4  C7   0.020
 C98  plan-4  H19  0.020
 C98  plan-5  C7   0.020
 C98  plan-5  C6   0.020
 C98  plan-5  O2   0.020
 C98  plan-5  N    0.020
 C98  plan-5  C5   0.020
 C98  plan-5  H22  0.020
 C98  plan-6  C1   0.020
 C98  plan-6  C    0.020
 C98  plan-6  O1   0.020
 C98  plan-6  O    0.020
 C98  plan-6  H27  0.020

