# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr  7 02:58:21 2020
#   Inital geometry file: a 86 line input string
#   Ligand name: {[(2,7-dichloro-9H-fluoren-9-ylidene)amino]oxy}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CON=C1c2cc(Cl)ccc2c3ccc(Cl)cc13
#
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
 5JW  5JW  '{[(2,7-dichloro-9H-fluoren-9-ylidene)amino]oxy}acetic acid'  ligand  29  21  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_5JW
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
 5JW  CL1  CL  CL     0  -0.121  -3.7380   2.9809   0.0114
 5JW  C16  C   CR6    0  -0.043  -2.0668   2.5211   0.0055
 5JW  C15  C   CR16   0  -0.259  -1.7483   1.1677   0.0005
 5JW  C17  C   CR16   0  -0.200  -1.0971   3.5147   0.0055
 5JW  C18  C   CR16   0  -0.352   0.2476   3.1644   0.0012
 5JW  C12  C   CR56   0   0.100   0.5917   1.8250  -0.0039
 5JW  C02  C   CR56   0   0.121   1.9056   1.1834  -0.0085
 5JW  C01  C   CR16   0  -0.351   3.1832   1.7169  -0.0078
 5JW  C06  C   CR16   0  -0.205   4.2711   0.8532  -0.0107
 5JW  C13  C   CR56   0   0.028  -0.4028   0.8299  -0.0047
 5JW  C14  C   CR5    0   0.100   0.2754  -0.4769  -0.0116
 5JW  C03  C   CR56   0   0.026   1.7182  -0.2037  -0.0126
 5JW  C04  C   CR16   0  -0.254   2.7899  -1.0767  -0.0157
 5JW  C05  C   CR6    0  -0.048   4.0628  -0.5219  -0.0146
 5JW  CL2  CL  CL     0  -0.120   5.4369  -1.5778  -0.0172
 5JW  N14  N   N      0  -0.076  -0.1801  -1.6690  -0.0171
 5JW  O29  O   O2     0  -0.374  -1.5160  -1.7131  -0.0152
 5JW  CB5  C   CH2    0  -0.275  -2.0147  -3.0441  -0.0211
 5JW  CA1  C   C      0   0.372  -3.5514  -3.0117  -0.0001
 5JW  OA2  O   OC    -1  -0.618  -4.0770  -4.1400  -0.0212
 5JW  OA3  O   O      0  -0.584  -4.1111  -1.9048   0.0373
 5JW  H1   H   HCR6   0   0.293  -2.5289   0.4202   0.0022
 5JW  H2   H   HCR6   0   0.287  -1.3858   4.5570   0.0097
 5JW  H3   H   HCR6   0   0.265   1.0028   3.9398   0.0016
 5JW  H4   H   HCR6   0   0.262   3.3471   2.7867  -0.0051
 5JW  H5   H   HCR6   0   0.285   5.2779   1.2478  -0.0100
 5JW  H6   H   HCR6   0   0.278   2.6467  -2.1490  -0.0184
 5JW  H7   H   HCH2   0   0.232  -1.6645  -3.5730  -0.9134
 5JW  H8   H   HCH2   0   0.232  -1.6434  -3.5882   0.8536

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
 5JW  OA3  CA1  deloc     1.241  0.020  1.241
 5JW  OA2  CA1  deloc     1.245  0.020  1.245
 5JW  CA1  CB5  single    1.537  0.020  1.537
 5JW  CB5  O29  single    1.421  0.020  1.421
 5JW  O29  N14  single    1.337  0.020  1.337
 5JW  N14  C14  double    1.276  0.020  1.276
 5JW  C14  C03  single    1.468  0.020  1.468
 5JW  C14  C13  single    1.472  0.020  1.472
 5JW  C04  C03  aromatic  1.382  0.020  1.382
 5JW  C04  C05  aromatic  1.389  0.020  1.389
 5JW  C15  C13  aromatic  1.387  0.020  1.387
 5JW  C15  C16  aromatic  1.390  0.020  1.390
 5JW  C03  C02  aromatic  1.400  0.020  1.400
 5JW  C13  C12  aromatic  1.407  0.020  1.407
 5JW  CL1  C16  single    1.733  0.020  1.733
 5JW  CL2  C05  single    1.733  0.020  1.733
 5JW  C05  C06  aromatic  1.391  0.020  1.391
 5JW  C16  C17  aromatic  1.388  0.020  1.388
 5JW  C02  C12  aromatic  1.462  0.020  1.462
 5JW  C02  C01  aromatic  1.384  0.020  1.384
 5JW  C12  C18  aromatic  1.383  0.020  1.383
 5JW  C06  C01  aromatic  1.389  0.020  1.389
 5JW  C17  C18  aromatic  1.390  0.020  1.390
 5JW  C15  H1   single    0.930  0.020  1.080
 5JW  C17  H2   single    0.930  0.020  1.080
 5JW  C18  H3   single    0.930  0.020  1.080
 5JW  C01  H4   single    0.930  0.020  1.080
 5JW  C06  H5   single    0.930  0.020  1.080
 5JW  C04  H6   single    0.930  0.020  1.080
 5JW  CB5  H7   single    0.970  0.020  1.090
 5JW  CB5  H8   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
 5JW  C17  C16  C15  122.45  3.000
 5JW  C17  C16  CL1  118.92  3.000
 5JW  C15  C16  CL1  118.63  3.000
 5JW  H1   C15  C13  122.15  3.000
 5JW  H1   C15  C16  120.52  3.000
 5JW  C13  C15  C16  117.34  3.000
 5JW  H2   C17  C18  120.09  3.000
 5JW  H2   C17  C16  120.21  3.000
 5JW  C18  C17  C16  119.70  3.000
 5JW  H3   C18  C12  121.35  3.000
 5JW  H3   C18  C17  119.64  3.000
 5JW  C12  C18  C17  119.01  3.000
 5JW  C13  C12  C02  108.96  3.000
 5JW  C02  C12  C18  130.43  3.000
 5JW  C13  C12  C18  120.61  3.000
 5JW  C03  C02  C01  120.36  3.000
 5JW  C01  C02  C12  131.31  3.000
 5JW  C03  C02  C12  108.33  3.000
 5JW  H4   C01  C06  119.73  3.000
 5JW  H4   C01  C02  121.38  3.000
 5JW  C06  C01  C02  118.89  3.000
 5JW  H5   C06  C05  120.02  3.000
 5JW  H5   C06  C01  120.15  3.000
 5JW  C05  C06  C01  119.83  3.000
 5JW  C14  C13  C12  107.59  3.000
 5JW  C12  C13  C15  120.89  3.000
 5JW  C14  C13  C15  131.52  3.000
 5JW  N14  C14  C03  121.63  3.000
 5JW  C03  C14  C13  106.71  3.000
 5JW  N14  C14  C13  131.66  3.000
 5JW  C04  C03  C14  130.12  3.000
 5JW  C04  C03  C02  121.47  3.000
 5JW  C14  C03  C02  108.42  3.000
 5JW  H6   C04  C05  121.16  3.000
 5JW  H6   C04  C03  121.56  3.000
 5JW  C05  C04  C03  117.28  3.000
 5JW  CL2  C05  C04  118.91  3.000
 5JW  CL2  C05  C06  118.93  3.000
 5JW  C04  C05  C06  122.16  3.000
 5JW  O29  N14  C14  112.80  3.000
 5JW  CB5  O29  N14  112.43  3.000
 5JW  H8   CB5  H7   107.61  3.000
 5JW  H8   CB5  CA1  109.79  3.000
 5JW  H7   CB5  CA1  109.94  3.000
 5JW  H8   CB5  O29  110.06  3.000
 5JW  H7   CB5  O29  110.09  3.000
 5JW  CA1  CB5  O29  109.33  3.000
 5JW  OA3  CA1  OA2  128.21  3.000
 5JW  OA2  CA1  CB5  113.75  3.000
 5JW  OA3  CA1  CB5  118.04  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
 5JW  CONST_01  C12  C13  C15  C16    0.00   0.0  0
 5JW  CONST_02  C12  C18  C17  C16    0.00   0.0  0
 5JW  CONST_03  C02  C12  C13  C15  180.00   0.0  0
 5JW  CONST_04  C18  C12  C13  C15    0.00   0.0  0
 5JW  CONST_05  C18  C17  C16  C15    0.00   0.0  0
 5JW  CONST_06  C13  C15  C16  C17    0.00   0.0  0
 5JW  CONST_07  C13  C12  C18  C17    0.00   0.0  0
 5JW  CONST_08  C02  C12  C18  C17  180.00   0.0  0
 5JW  CONST_09  C03  C02  C12  C18  180.00   0.0  0
 5JW  CONST_10  C01  C02  C12  C18    0.00   0.0  0
 5JW  CONST_11  C04  C03  C02  C12  180.00   0.0  0
 5JW  CONST_12  C06  C01  C02  C12  180.00   0.0  0
 5JW  CONST_13  C05  C04  C03  C02    0.00   0.0  0
 5JW  CONST_14  C05  C06  C01  C02    0.00   0.0  0
 5JW  CONST_15  C04  C03  C02  C01    0.00   0.0  0
 5JW  CONST_16  C13  C12  C02  C01  180.00   0.0  0
 5JW  CONST_17  C04  C05  C06  C01    0.00   0.0  0
 5JW  CONST_18  C03  C04  C05  C06    0.00   0.0  0
 5JW  CONST_19  C03  C02  C01  C06    0.00   0.0  0
 5JW  CONST_20  C03  C02  C12  C13    0.00   0.0  0
 5JW  CONST_21  C13  C15  C16  CL1  180.00   0.0  0
 5JW  CONST_22  C18  C17  C16  CL1  180.00   0.0  0
 5JW  CONST_23  CL2  C05  C06  C01  180.00   0.0  0
 5JW  CONST_24  CL2  C05  C04  C03  180.00   0.0  0
 5JW  CONST_25  H3   C18  C17  C16  180.00   0.0  0
 5JW  CONST_26  H2   C17  C16  C15  180.00   0.0  0
 5JW  CONST_27  H1   C15  C16  C17  180.00   0.0  0
 5JW  CONST_28  H4   C01  C02  C12    0.00   0.0  0
 5JW  CONST_29  H6   C04  C03  C02  180.00   0.0  0
 5JW  CONST_30  H5   C06  C01  C02  180.00   0.0  0
 5JW  Var_01    N14  C14  C13  C15    0.14  30.0  1
 5JW  Var_02    CA1  CB5  O29  N14  179.27  30.0  1
 5JW  Var_03    OA3  CA1  CB5  O29   -1.01  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
 5JW  plan-1  CB5  0.020
 5JW  plan-1  CA1  0.020
 5JW  plan-1  OA2  0.020
 5JW  plan-1  OA3  0.020
 5JW  plan-2  CL1  0.020
 5JW  plan-2  C16  0.020
 5JW  plan-2  C15  0.020
 5JW  plan-2  C17  0.020
 5JW  plan-2  C18  0.020
 5JW  plan-2  C12  0.020
 5JW  plan-2  C02  0.020
 5JW  plan-2  C01  0.020
 5JW  plan-2  C06  0.020
 5JW  plan-2  C13  0.020
 5JW  plan-2  C14  0.020
 5JW  plan-2  C03  0.020
 5JW  plan-2  C04  0.020
 5JW  plan-2  C05  0.020
 5JW  plan-2  CL2  0.020
 5JW  plan-2  H1   0.020
 5JW  plan-2  H2   0.020
 5JW  plan-2  H3   0.020
 5JW  plan-2  H4   0.020
 5JW  plan-2  H5   0.020
 5JW  plan-2  H6   0.020

