# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 08:11:22 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: [2-(2-oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethoxy)phenyl]phosphonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O[P](O)(=O)c1ccccc1OCC(=O)Nc2cccc(c2)C(F)(F)F
#
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
 0KB  0KB  '[2-(2-oxo-2-{[3-(trifluoromethyl)phenyl]amino}ethoxy)phenyl]phosphonic acid'  ligand  38  25  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0KB
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
 0KB  OAW  O  OH1   0  -0.745   3.9563  -1.5710   1.6946
 0KB  PAV  P  P     0   1.366   4.2019  -1.3574   0.1208
 0KB  OAY  O  O     0  -0.711   5.3478  -2.1049  -0.4543
 0KB  OAX  O  OH1   0  -0.783   2.8552  -1.7534  -0.6304
 0KB  CAQ  C  CR6   0  -0.370   4.4154   0.4240   0.0178
 0KB  CAR  C  CR16  0  -0.266   5.6171   0.9378  -0.4587
 0KB  CAS  C  CR16  0  -0.257   5.7873   2.3057  -0.6154
 0KB  CAT  C  CR16  0  -0.241   4.7460   3.1649  -0.2962
 0KB  CAU  C  CR16  0  -0.351   3.5400   2.6742   0.1872
 0KB  CAP  C  CR6   0   0.411   3.3816   1.3044   0.3462
 0KB  OAO  O  O2    0  -0.481   2.2613   0.7355   0.8378
 0KB  CAA  C  CH2   0  -0.307   1.0112   1.3203   0.5911
 0KB  CAB  C  C     0   0.568   0.0242   0.1767   0.4278
 0KB  OAD  O  O     0  -0.482   0.3870  -0.9404   0.0901
 0KB  NAC  N  NH1   0  -0.738  -1.2541   0.5276   0.6458
 0KB  CAE  C  CR6   0   0.403  -2.4153  -0.2286   0.4315
 0KB  CAF  C  CR16  0  -0.387  -3.6075   0.4846   0.3027
 0KB  CAG  C  CR6   0  -0.179  -4.8013  -0.1861   0.1059
 0KB  CAK  C  CT    0   1.056  -6.0895   0.5623  -0.0423
 0KB  FAM  F  F     0  -0.313  -6.6504   0.3411  -1.2396
 0KB  FAN  F  F     0  -0.313  -6.9886   0.1786   0.8746
 0KB  FAL  F  F     0  -0.300  -5.9412   1.8834   0.0830
 0KB  CAH  C  CR16  0  -0.279  -4.8271  -1.5750   0.0282
 0KB  CAI  C  CR16  0  -0.236  -3.6416  -2.2744   0.1621
 0KB  CAJ  C  CR16  0  -0.290  -2.4351  -1.6189   0.3673
 0KB  H1   H  HOH1  0   0.490   3.7992  -2.4929   1.9429
 0KB  H2   H  HOH1  0   0.500   2.0001  -1.3889  -0.2941
 0KB  H3   H  HCR6  0   0.272   6.4198   0.2615  -0.7211
 0KB  H4   H  HCR6  0   0.264   6.7233   2.6964  -0.9896
 0KB  H5   H  HCR6  0   0.273   4.8689   4.2331  -0.4174
 0KB  H6   H  HCR6  0   0.290   2.7443   3.3616   0.4450
 0KB  H7   H  HCH2  0   0.279   0.7137   1.9907   1.4025
 0KB  H8   H  HCH2  0   0.289   1.0055   1.9010  -0.3390
 0KB  H9   H  HNH1  0   0.432  -1.4138   1.4891   0.9117
 0KB  H10  H  HCR6  0   0.290  -3.5812   1.5657   0.3551
 0KB  H11  H  HCR6  0   0.279  -5.7528  -2.1121  -0.1313
 0KB  H12  H  HCR6  0   0.276  -3.6495  -3.3546   0.1139
 0KB  H13  H  HCR6  0   0.291  -1.5344  -2.1989   0.4834

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
 0KB  OAY  PAV  double    1.484  0.020  1.484
 0KB  FAL  CAK  single    1.335  0.020  1.335
 0KB  FAN  CAK  single    1.340  0.020  1.340
 0KB  CAK  CAG  single    1.497  0.020  1.497
 0KB  CAK  FAM  single    1.341  0.020  1.341
 0KB  OAO  CAA  single    1.402  0.020  1.402
 0KB  OAO  CAP  single    1.349  0.020  1.349
 0KB  CAA  CAB  single    1.519  0.020  1.519
 0KB  CAU  CAP  aromatic  1.388  0.020  1.388
 0KB  CAU  CAT  aromatic  1.389  0.020  1.389
 0KB  CAP  CAQ  aromatic  1.397  0.020  1.397
 0KB  CAF  CAG  aromatic  1.383  0.020  1.383
 0KB  CAF  CAE  aromatic  1.395  0.020  1.395
 0KB  OAD  CAB  double    1.222  0.020  1.222
 0KB  CAB  NAC  single    1.343  0.020  1.343
 0KB  CAT  CAS  aromatic  1.387  0.020  1.387
 0KB  CAQ  PAV  single    1.797  0.020  1.797
 0KB  CAQ  CAR  aromatic  1.391  0.020  1.391
 0KB  PAV  OAW  single    1.607  0.020  1.607
 0KB  PAV  OAX  single    1.592  0.020  1.592
 0KB  CAG  CAH  aromatic  1.391  0.020  1.391
 0KB  NAC  CAE  single    1.402  0.020  1.402
 0KB  CAS  CAR  aromatic  1.387  0.020  1.387
 0KB  CAE  CAJ  aromatic  1.392  0.020  1.392
 0KB  CAH  CAI  aromatic  1.383  0.020  1.383
 0KB  CAJ  CAI  aromatic  1.388  0.020  1.388
 0KB  OAW  H1   single    0.850  0.020  0.980
 0KB  OAX  H2   single    0.850  0.020  0.980
 0KB  CAR  H3   single    0.930  0.020  1.080
 0KB  CAS  H4   single    0.930  0.020  1.080
 0KB  CAT  H5   single    0.930  0.020  1.080
 0KB  CAU  H6   single    0.930  0.020  1.080
 0KB  CAA  H7   single    0.970  0.020  1.090
 0KB  CAA  H8   single    0.970  0.020  1.090
 0KB  NAC  H9   single    0.860  0.020  1.020
 0KB  CAF  H10  single    0.930  0.020  1.080
 0KB  CAH  H11  single    0.930  0.020  1.080
 0KB  CAI  H12  single    0.930  0.020  1.080
 0KB  CAJ  H13  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
 0KB  H1   OAW  PAV  113.75  3.000
 0KB  CAQ  PAV  OAX  108.66  3.000
 0KB  OAX  PAV  OAY  110.18  3.000
 0KB  CAQ  PAV  OAY  112.67  3.000
 0KB  OAX  PAV  OAW  107.44  3.000
 0KB  CAQ  PAV  OAW  101.88  3.000
 0KB  OAY  PAV  OAW  115.50  3.000
 0KB  H2   OAX  PAV  118.65  3.000
 0KB  CAP  CAQ  CAR  119.15  3.000
 0KB  CAR  CAQ  PAV  119.23  3.000
 0KB  CAP  CAQ  PAV  121.55  3.000
 0KB  H3   CAR  CAS  119.86  3.000
 0KB  H3   CAR  CAQ  119.55  3.000
 0KB  CAS  CAR  CAQ  120.58  3.000
 0KB  H4   CAS  CAT  120.37  3.000
 0KB  H4   CAS  CAR  120.11  3.000
 0KB  CAT  CAS  CAR  119.51  3.000
 0KB  H5   CAT  CAU  119.10  3.000
 0KB  H5   CAT  CAS  120.03  3.000
 0KB  CAU  CAT  CAS  120.87  3.000
 0KB  H6   CAU  CAP  121.03  3.000
 0KB  H6   CAU  CAT  119.79  3.000
 0KB  CAP  CAU  CAT  119.18  3.000
 0KB  OAO  CAP  CAU  123.55  3.000
 0KB  CAU  CAP  CAQ  120.70  3.000
 0KB  OAO  CAP  CAQ  115.74  3.000
 0KB  CAA  OAO  CAP  120.02  3.000
 0KB  H8   CAA  H7   107.65  3.000
 0KB  H8   CAA  CAB  107.70  3.000
 0KB  H7   CAA  CAB  111.37  3.000
 0KB  H8   CAA  OAO  112.01  3.000
 0KB  H7   CAA  OAO  111.57  3.000
 0KB  CAB  CAA  OAO  106.51  3.000
 0KB  NAC  CAB  OAD  124.48  3.000
 0KB  NAC  CAB  CAA  113.83  3.000
 0KB  OAD  CAB  CAA  121.66  3.000
 0KB  H9   NAC  CAE  115.00  3.000
 0KB  H9   NAC  CAB  116.22  3.000
 0KB  CAE  NAC  CAB  128.48  3.000
 0KB  CAJ  CAE  CAF  119.62  3.000
 0KB  CAJ  CAE  NAC  123.88  3.000
 0KB  CAF  CAE  NAC  116.49  3.000
 0KB  H10  CAF  CAG  120.80  3.000
 0KB  H10  CAF  CAE  119.03  3.000
 0KB  CAG  CAF  CAE  120.17  3.000
 0KB  CAH  CAG  CAK  118.53  3.000
 0KB  CAH  CAG  CAF  120.53  3.000
 0KB  CAK  CAG  CAF  120.94  3.000
 0KB  FAL  CAK  FAN  107.07  3.000
 0KB  FAN  CAK  FAM  106.45  3.000
 0KB  FAL  CAK  FAM  107.07  3.000
 0KB  FAM  CAK  CAG  111.46  3.000
 0KB  FAN  CAK  CAG  111.49  3.000
 0KB  FAL  CAK  CAG  112.94  3.000
 0KB  H11  CAH  CAI  119.78  3.000
 0KB  H11  CAH  CAG  121.30  3.000
 0KB  CAI  CAH  CAG  118.92  3.000
 0KB  H12  CAI  CAJ  118.98  3.000
 0KB  H12  CAI  CAH  119.65  3.000
 0KB  CAJ  CAI  CAH  121.37  3.000
 0KB  H13  CAJ  CAI  119.23  3.000
 0KB  H13  CAJ  CAE  121.38  3.000
 0KB  CAI  CAJ  CAE  119.39  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
 0KB  CONST_01  CAT  CAU  CAP  CAQ    0.00   0.0  0
 0KB  CONST_02  CAT  CAS  CAR  CAQ    0.00   0.0  0
 0KB  CONST_03  CAU  CAP  CAQ  CAR    0.00   0.0  0
 0KB  CONST_04  CAU  CAT  CAS  CAR    0.00   0.0  0
 0KB  CONST_05  CAP  CAU  CAT  CAS    0.00   0.0  0
 0KB  CONST_06  CAP  CAQ  CAR  CAS    0.00   0.0  0
 0KB  CONST_07  CAH  CAG  CAF  CAE    0.00   0.0  0
 0KB  CONST_08  CAH  CAI  CAJ  CAE    0.00   0.0  0
 0KB  CONST_09  CAI  CAH  CAG  CAF    0.00   0.0  0
 0KB  CONST_10  CAI  CAJ  CAE  CAF    0.00   0.0  0
 0KB  CONST_11  CAJ  CAE  CAF  CAG    0.00   0.0  0
 0KB  CONST_12  CAJ  CAI  CAH  CAG    0.00   0.0  0
 0KB  CONST_13  CAU  CAP  CAQ  PAV  180.00   0.0  0
 0KB  CONST_14  CAS  CAR  CAQ  PAV  180.00   0.0  0
 0KB  CONST_15  OAO  CAP  CAQ  CAR  180.00   0.0  0
 0KB  CONST_16  OAO  CAP  CAU  CAT  180.00   0.0  0
 0KB  CONST_17  CAG  CAF  CAE  NAC  180.00   0.0  0
 0KB  CONST_18  CAI  CAJ  CAE  NAC  180.00   0.0  0
 0KB  CONST_19  CAK  CAG  CAF  CAE  180.00   0.0  0
 0KB  CONST_20  CAI  CAH  CAG  CAK  180.00   0.0  0
 0KB  CONST_21  H6   CAU  CAP  CAQ  180.00   0.0  0
 0KB  CONST_22  H4   CAS  CAR  CAQ  180.00   0.0  0
 0KB  CONST_23  H5   CAT  CAS  CAR  180.00   0.0  0
 0KB  CONST_24  H3   CAR  CAS  CAT  180.00   0.0  0
 0KB  CONST_25  H12  CAI  CAJ  CAE  180.00   0.0  0
 0KB  CONST_26  H11  CAH  CAG  CAF  180.00   0.0  0
 0KB  CONST_27  H13  CAJ  CAE  CAF  180.00   0.0  0
 0KB  CONST_28  H10  CAF  CAG  CAH  180.00   0.0  0
 0KB  CONST_31  H9   NAC  CAE  CAF    0.00   0.0  0
 0KB  CONST_32  CAE  NAC  CAB  CAA  180.00   0.0  0
 0KB  CONST_33  CAE  NAC  CAB  OAD    0.00   0.0  0
 0KB  Var_01    CAP  CAQ  PAV  OAW  -63.87  30.0  2
 0KB  Var_02    FAL  CAK  CAG  CAF   -2.16  30.0  3
 0KB  Var_03    CAB  CAA  OAO  CAP  144.45  30.0  3
 0KB  Var_04    OAD  CAB  CAA  OAO  -23.84  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
 0KB  plan-1  PAV  0.020
 0KB  plan-1  CAQ  0.020
 0KB  plan-1  CAR  0.020
 0KB  plan-1  CAS  0.020
 0KB  plan-1  CAT  0.020
 0KB  plan-1  CAU  0.020
 0KB  plan-1  CAP  0.020
 0KB  plan-1  OAO  0.020
 0KB  plan-1  H3   0.020
 0KB  plan-1  H4   0.020
 0KB  plan-1  H5   0.020
 0KB  plan-1  H6   0.020
 0KB  plan-2  NAC  0.020
 0KB  plan-2  CAE  0.020
 0KB  plan-2  CAF  0.020
 0KB  plan-2  CAG  0.020
 0KB  plan-2  CAK  0.020
 0KB  plan-2  CAH  0.020
 0KB  plan-2  CAI  0.020
 0KB  plan-2  CAJ  0.020
 0KB  plan-2  H10  0.020
 0KB  plan-2  H11  0.020
 0KB  plan-2  H12  0.020
 0KB  plan-2  H13  0.020
 0KB  plan-3  CAA  0.020
 0KB  plan-3  CAB  0.020
 0KB  plan-3  OAD  0.020
 0KB  plan-3  NAC  0.020
 0KB  plan-3  CAE  0.020
 0KB  plan-3  H9   0.020

