# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:16:43 2022
#   Inital geometry file: a 125 line input string
#   Ligand name: 2-chloro-5-{[(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)carbamoyl]amino}benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=N\O)/c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Cl)c(c2)C(N)=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
 2F0  2F0  2-chloro-5-{[(2-{3-[(1E)-N-hydroxyethanimidoyl]phenyl}propan-2-yl)carbamoyl]amino}benzamide  ligand  48  27  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_2F0
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
 2F0  O1   O   O     0  -0.463  -6.4340   1.8638   2.1574
 2F0  C11  C   C     0   0.459  -5.6948   1.9628   1.1929
 2F0  N3   N   NH2   0  -0.785  -5.4941   3.0969   0.5110
 2F0  C7   C   CR6   0   0.042  -4.8996   0.7912   0.6956
 2F0  C6   C   CR16  0  -0.374  -3.5190   0.8998   0.6067
 2F0  C8   C   CR6   0  -0.110  -5.4994  -0.4186   0.3657
 2F0  CL1  CL  CL    0  -0.122  -7.2216  -0.5995   0.3949
 2F0  C9   C   CR16  0  -0.194  -4.7214  -1.4907  -0.0361
 2F0  C10  C   CR16  0  -0.314  -3.3415  -1.3848  -0.0973
 2F0  C5   C   CR6   0   0.408  -2.7187  -0.1764   0.2192
 2F0  N2   N   NH1   0  -0.793  -1.3425   0.0168   0.2198
 2F0  C4   C   C     0   0.756  -0.4130  -0.6543  -0.5502
 2F0  O    O   O     0  -0.512  -0.7222  -1.5439  -1.3266
 2F0  N1   N   NH1   0  -0.707   0.8482  -0.2030  -0.3514
 2F0  C1   C   CT    0   0.077   2.0630  -0.7520  -0.9639
 2F0  C2   C   CH3   0  -0.673   2.3279  -2.1663  -0.4469
 2F0  C3   C   CH3   0  -0.647   1.9609  -0.7810  -2.4958
 2F0  C12  C   CR6   0   0.129   3.1795   0.2266  -0.6001
 2F0  C17  C   CR16  0  -0.377   4.3806  -0.1897  -0.0505
 2F0  C16  C   CR6   0   0.086   5.4133   0.7133   0.2313
 2F0  C18  C   C     0   0.196   6.6872   0.2483   0.8287
 2F0  N4   N   N     0  -0.145   6.6753  -0.9318   1.3099
 2F0  O2   O   OH1   0  -0.548   7.8572  -1.3341   1.8528
 2F0  C19  C   CH3   0  -0.776   7.8628   1.1769   0.8347
 2F0  C15  C   CR16  0  -0.334   5.2174   2.0615  -0.0515
 2F0  C14  C   CR16  0  -0.221   4.0146   2.4921  -0.5971
 2F0  C13  C   CR16  0  -0.295   3.0054   1.5875  -0.8711
 2F0  H1   H   HNH2  0   0.409  -5.9737   3.9427   0.7763
 2F0  H2   H   HNH2  0   0.416  -4.9401   3.1207  -0.3278
 2F0  H3   H   HCR6  0   0.284  -3.0491   1.8429   0.8620
 2F0  H4   H   HCR6  0   0.284  -5.1900  -2.4294  -0.2990
 2F0  H5   H   HCR6  0   0.284  -2.7695  -2.2504  -0.3886
 2F0  H6   H   HNH1  0   0.410  -1.0322   0.8555   0.6859
 2F0  H7   H   HNH1  0   0.400   1.0024   0.3971   0.4442
 2F0  H8   H   HCH3  0   0.236   2.4558  -2.1816   0.6361
 2F0  H9   H   HCH3  0   0.255   1.4894  -2.8124  -0.6997
 2F0  H10  H   HCH3  0   0.234   3.2196  -2.5959  -0.9046
 2F0  H11  H   HCH3  0   0.235   2.9327  -1.0430  -2.9157
 2F0  H12  H   HCH3  0   0.248   1.2374  -1.5180  -2.8344
 2F0  H13  H   HCH3  0   0.234   1.6760   0.1932  -2.8944
 2F0  H14  H   HCR6  0   0.255   4.5475  -1.2350   0.1652
 2F0  H15  H   HOH1  0   0.477   7.6772  -2.2282   2.1617
 2F0  H16  H   HCH3  0   0.264   7.7026   1.9907   1.5451
 2F0  H17  H   HCH3  0   0.275   8.7882   0.6783   1.1062
 2F0  H18  H   HCH3  0   0.258   7.9960   1.6298  -0.1477
 2F0  H19  H   HCR6  0   0.259   5.9898   2.7902   0.1544
 2F0  H20  H   HCR6  0   0.259   3.8679   3.5429  -0.8100
 2F0  H21  H   HCR6  0   0.261   2.0776   1.9429  -1.3019

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
 2F0  C2   C1   single    1.529  0.020  1.529
 2F0  C13  C14  aromatic  1.383  0.020  1.383
 2F0  C13  C12  aromatic  1.398  0.020  1.398
 2F0  C1   C12  single    1.529  0.020  1.529
 2F0  C1   C3   single    1.536  0.020  1.536
 2F0  C1   N1   single    1.467  0.020  1.467
 2F0  C14  C15  aromatic  1.389  0.020  1.389
 2F0  C12  C17  aromatic  1.385  0.020  1.385
 2F0  C15  C16  aromatic  1.391  0.020  1.391
 2F0  C17  C16  aromatic  1.400  0.020  1.400
 2F0  N1   C4   single    1.354  0.020  1.354
 2F0  C16  C18  single    1.482  0.020  1.482
 2F0  C18  N4   double    1.274  0.020  1.274
 2F0  C18  C19  single    1.498  0.020  1.498
 2F0  N4   O2   single    1.361  0.020  1.361
 2F0  C4   O    double    1.221  0.020  1.221
 2F0  C4   N2   single    1.381  0.020  1.381
 2F0  N2   C5   single    1.390  0.020  1.390
 2F0  C5   C10  aromatic  1.396  0.020  1.396
 2F0  C5   C6   aromatic  1.396  0.020  1.396
 2F0  C10  C9   aromatic  1.385  0.020  1.385
 2F0  C6   C7   aromatic  1.388  0.020  1.388
 2F0  C9   C8   aromatic  1.384  0.020  1.384
 2F0  C7   C8   aromatic  1.390  0.020  1.390
 2F0  C7   C11  single    1.501  0.020  1.501
 2F0  C8   CL1  single    1.732  0.020  1.732
 2F0  N3   C11  single    1.338  0.020  1.338
 2F0  C11  O1   double    1.219  0.020  1.219
 2F0  N3   H1   single    0.860  0.020  1.020
 2F0  N3   H2   single    0.860  0.020  1.020
 2F0  C6   H3   single    0.930  0.020  1.080
 2F0  C9   H4   single    0.930  0.020  1.080
 2F0  C10  H5   single    0.930  0.020  1.080
 2F0  N2   H6   single    0.860  0.020  1.020
 2F0  N1   H7   single    0.860  0.020  1.020
 2F0  C2   H8   single    0.970  0.020  1.090
 2F0  C2   H9   single    0.970  0.020  1.090
 2F0  C2   H10  single    0.970  0.020  1.090
 2F0  C3   H11  single    0.970  0.020  1.090
 2F0  C3   H12  single    0.970  0.020  1.090
 2F0  C3   H13  single    0.970  0.020  1.090
 2F0  C17  H14  single    0.930  0.020  1.080
 2F0  O2   H15  single    0.850  0.020  0.980
 2F0  C19  H16  single    0.970  0.020  1.090
 2F0  C19  H17  single    0.970  0.020  1.090
 2F0  C19  H18  single    0.970  0.020  1.090
 2F0  C15  H19  single    0.930  0.020  1.080
 2F0  C14  H20  single    0.930  0.020  1.080
 2F0  C13  H21  single    0.930  0.020  1.080

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
 2F0  C7   C11  N3   114.40  3.000
 2F0  N3   C11  O1   124.25  3.000
 2F0  C7   C11  O1   121.33  3.000
 2F0  H2   N3   H1   117.51  3.000
 2F0  H2   N3   C11  121.85  3.000
 2F0  H1   N3   C11  120.37  3.000
 2F0  C8   C7   C6   118.83  3.000
 2F0  C8   C7   C11  121.97  3.000
 2F0  C6   C7   C11  119.16  3.000
 2F0  H3   C6   C5   119.17  3.000
 2F0  H3   C6   C7   118.96  3.000
 2F0  C5   C6   C7   121.86  3.000
 2F0  C9   C8   CL1  118.88  3.000
 2F0  CL1  C8   C7   121.06  3.000
 2F0  C9   C8   C7   120.03  3.000
 2F0  H4   C9   C10  119.15  3.000
 2F0  H4   C9   C8   119.95  3.000
 2F0  C10  C9   C8   120.90  3.000
 2F0  H5   C10  C5   121.33  3.000
 2F0  H5   C10  C9   118.64  3.000
 2F0  C5   C10  C9   120.04  3.000
 2F0  N2   C5   C10  124.21  3.000
 2F0  C10  C5   C6   118.33  3.000
 2F0  N2   C5   C6   117.41  3.000
 2F0  H6   N2   C4   117.05  3.000
 2F0  H6   N2   C5   114.87  3.000
 2F0  C4   N2   C5   126.78  3.000
 2F0  N1   C4   O    124.91  3.000
 2F0  O    C4   N2   122.57  3.000
 2F0  N1   C4   N2   112.52  3.000
 2F0  H7   N1   C1   115.18  3.000
 2F0  H7   N1   C4   117.17  3.000
 2F0  C1   N1   C4   125.81  3.000
 2F0  C12  C1   C3   107.34  3.000
 2F0  C3   C1   C2   109.35  3.000
 2F0  C12  C1   C2   112.65  3.000
 2F0  C3   C1   N1   111.63  3.000
 2F0  C12  C1   N1   105.42  3.000
 2F0  C2   C1   N1   110.39  3.000
 2F0  H10  C2   H9   107.38  3.000
 2F0  H10  C2   H8   108.38  3.000
 2F0  H9   C2   H8   108.22  3.000
 2F0  H10  C2   C1   111.36  3.000
 2F0  H9   C2   C1   109.71  3.000
 2F0  H8   C2   C1   111.66  3.000
 2F0  H13  C3   H12  108.54  3.000
 2F0  H13  C3   H11  107.86  3.000
 2F0  H12  C3   H11  108.08  3.000
 2F0  H13  C3   C1   111.42  3.000
 2F0  H12  C3   C1   111.58  3.000
 2F0  H11  C3   C1   109.24  3.000
 2F0  C13  C12  C17  118.51  3.000
 2F0  C17  C12  C1   122.38  3.000
 2F0  C13  C12  C1   119.08  3.000
 2F0  H14  C17  C16  118.02  3.000
 2F0  H14  C17  C12  120.27  3.000
 2F0  C16  C17  C12  121.71  3.000
 2F0  C15  C16  C18  120.47  3.000
 2F0  C18  C16  C17  120.84  3.000
 2F0  C15  C16  C17  118.69  3.000
 2F0  C19  C18  N4   125.43  3.000
 2F0  C19  C18  C16  118.80  3.000
 2F0  N4   C18  C16  115.77  3.000
 2F0  O2   N4   C18  114.59  3.000
 2F0  H15  O2   N4   103.89  3.000
 2F0  H18  C19  H17  108.19  3.000
 2F0  H18  C19  H16  107.13  3.000
 2F0  H17  C19  H16  107.73  3.000
 2F0  H18  C19  C18  110.48  3.000
 2F0  H17  C19  C18  112.66  3.000
 2F0  H16  C19  C18  110.45  3.000
 2F0  H19  C15  C14  118.96  3.000
 2F0  H19  C15  C16  120.90  3.000
 2F0  C14  C15  C16  120.14  3.000
 2F0  H20  C14  C13  119.83  3.000
 2F0  H20  C14  C15  119.71  3.000
 2F0  C13  C14  C15  120.46  3.000
 2F0  H21  C13  C14  119.30  3.000
 2F0  H21  C13  C12  120.20  3.000
 2F0  C14  C13  C12  120.49  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
 2F0  CONST_01  C10  C5   C6   C7      0.00   0.0  0
 2F0  CONST_02  C10  C9   C8   C7      0.00   0.0  0
 2F0  CONST_03  C9   C10  C5   C6      0.00   0.0  0
 2F0  CONST_04  C9   C8   C7   C6      0.00   0.0  0
 2F0  CONST_05  C5   C10  C9   C8      0.00   0.0  0
 2F0  CONST_06  C5   C6   C7   C8      0.00   0.0  0
 2F0  CONST_07  C15  C14  C13  C12     0.00   0.0  0
 2F0  CONST_08  C15  C16  C17  C12     0.00   0.0  0
 2F0  CONST_09  C14  C13  C12  C17     0.00   0.0  0
 2F0  CONST_10  C14  C15  C16  C17     0.00   0.0  0
 2F0  CONST_11  C13  C14  C15  C16     0.00   0.0  0
 2F0  CONST_12  C13  C12  C17  C16     0.00   0.0  0
 2F0  CONST_13  C5   C6   C7   C11   180.00   0.0  0
 2F0  CONST_14  C9   C8   C7   C11   180.00   0.0  0
 2F0  CONST_15  N2   C5   C6   C7    180.00   0.0  0
 2F0  CONST_16  CL1  C8   C7   C6    180.00   0.0  0
 2F0  CONST_17  C10  C9   C8   CL1   180.00   0.0  0
 2F0  CONST_18  N2   C5   C10  C9    180.00   0.0  0
 2F0  CONST_19  C14  C13  C12  C1    180.00   0.0  0
 2F0  CONST_20  C16  C17  C12  C1    180.00   0.0  0
 2F0  CONST_21  C18  C16  C17  C12   180.00   0.0  0
 2F0  CONST_22  C14  C15  C16  C18   180.00   0.0  0
 2F0  CONST_23  H4   C9   C8   C7    180.00   0.0  0
 2F0  CONST_24  H5   C10  C5   C6    180.00   0.0  0
 2F0  CONST_25  H3   C6   C7   C8    180.00   0.0  0
 2F0  CONST_26  H20  C14  C13  C12   180.00   0.0  0
 2F0  CONST_27  H21  C13  C12  C17   180.00   0.0  0
 2F0  CONST_28  H19  C15  C16  C17   180.00   0.0  0
 2F0  CONST_29  H14  C17  C16  C15   180.00   0.0  0
 2F0  CONST_32  H6   N2   C5   C6      0.00   0.0  0
 2F0  CONST_33  O    C4   N2   C5      0.00   0.0  0
 2F0  CONST_34  N1   C4   N2   C5    180.00   0.0  0
 2F0  CONST_35  H1   N3   C11  C7    180.00   0.0  0
 2F0  CONST_36  H2   N3   C11  C7      0.00   0.0  0
 2F0  CONST_37  C1   N1   C4   O       0.00   0.0  0
 2F0  CONST_38  C1   N1   C4   N2    180.00   0.0  0
 2F0  CONST_39  H7   N1   C4   O     180.00   0.0  0
 2F0  Var_01    C6   C7   C11  O1   -123.05  30.0  2
 2F0  Var_02    C13  C12  C1   N1    -52.28  30.0  2
 2F0  Var_03    N4   C18  C16  C17   -13.81  30.0  2
 2F0  Var_04    C12  C1   N1   C4    171.42  30.0  1
 2F0  Var_05    H8   C2   C1   C12    57.95  30.0  3
 2F0  Var_06    H11  C3   C1   C12    56.03  30.0  3
 2F0  Var_07    H16  C19  C18  C16    71.10  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
 2F0  plan-1  C11  0.020
 2F0  plan-1  C7   0.020
 2F0  plan-1  C6   0.020
 2F0  plan-1  C8   0.020
 2F0  plan-1  CL1  0.020
 2F0  plan-1  C9   0.020
 2F0  plan-1  C10  0.020
 2F0  plan-1  C5   0.020
 2F0  plan-1  N2   0.020
 2F0  plan-1  H3   0.020
 2F0  plan-1  H4   0.020
 2F0  plan-1  H5   0.020
 2F0  plan-2  C16  0.020
 2F0  plan-2  C18  0.020
 2F0  plan-2  N4   0.020
 2F0  plan-2  O2   0.020
 2F0  plan-2  C19  0.020
 2F0  plan-3  C1   0.020
 2F0  plan-3  C12  0.020
 2F0  plan-3  C17  0.020
 2F0  plan-3  C16  0.020
 2F0  plan-3  C18  0.020
 2F0  plan-3  C15  0.020
 2F0  plan-3  C14  0.020
 2F0  plan-3  C13  0.020
 2F0  plan-3  H14  0.020
 2F0  plan-3  H19  0.020
 2F0  plan-3  H20  0.020
 2F0  plan-3  H21  0.020
 2F0  plan-4  O1   0.020
 2F0  plan-4  C11  0.020
 2F0  plan-4  N3   0.020
 2F0  plan-4  C7   0.020
 2F0  plan-4  H1   0.020
 2F0  plan-4  H2   0.020
 2F0  plan-5  C5   0.020
 2F0  plan-5  N2   0.020
 2F0  plan-5  C4   0.020
 2F0  plan-5  O    0.020
 2F0  plan-5  N1   0.020
 2F0  plan-5  C1   0.020
 2F0  plan-5  H6   0.020
 2F0  plan-5  H7   0.020

