# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 14:22:50 2022
#   Inital geometry file: a 88 line input string
#   Ligand name: {2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(Nc2c(F)cccc2Cl)c(CC(O)=O)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
 LUR  LUR  '{2-[(2-chloro-6-fluorophenyl)amino]-5-methylphenyl}acetic acid'  ligand  32  20  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LUR
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
 LUR  OAB  O   O      0  -0.594  -0.0536  -2.8327  -0.0445
 LUR  CAN  C   C      0   0.440   0.9504  -3.0801   0.6695
 LUR  OAC  O   OC    -1  -0.589   1.5111  -4.1799   0.7818
 LUR  CAL  C   CH2    0  -0.652   1.5110  -1.8987   1.4901
 LUR  CAR  C   CR6    0   0.092   1.8809  -0.6960   0.6655
 LUR  CAK  C   CR16   0  -0.358   3.2202  -0.4074   0.4306
 LUR  CAO  C   CR6    0   0.095   3.6397   0.7156  -0.2792
 LUR  CAA  C   CH3    0  -0.724   5.0989   0.9757  -0.5224
 LUR  CAI  C   CR16   0  -0.327   2.6565   1.5691  -0.7660
 LUR  CAJ  C   CR16   0  -0.275   1.3107   1.2980  -0.5669
 LUR  CAS  C   CR6    0   0.247   0.9055   0.1706   0.1432
 LUR  NAM  N   NH1    0  -0.787  -0.4387  -0.1536   0.3348
 LUR  CAT  C   CR6    0   0.246  -1.4719   0.7482   0.2345
 LUR  CAQ  C   CR6    0  -0.147  -2.6315   0.5030  -0.5115
 LUR  CLE  CL  CL     0  -0.116  -2.7410  -0.9715  -1.4134
 LUR  CAH  C   CR16   0  -0.234  -3.6936   1.3944  -0.5541
 LUR  CAF  C   CR16   0  -0.274  -3.6140   2.5890   0.1412
 LUR  CAG  C   CR16   0  -0.409  -2.4827   2.8767   0.8943
 LUR  CAP  C   CR6    0   0.510  -1.4604   1.9570   0.9409
 LUR  FAD  F   F      0  -0.306  -0.3924   2.2170   1.7091
 LUR  H2   H   HCH2   0   0.247   0.7477  -1.6097   2.2222
 LUR  H3   H   HCH2   0   0.233   2.3855  -2.2252   2.0530
 LUR  H4   H   HCR6   0   0.233   3.9682  -1.0793   0.8400
 LUR  H5   H   HCH3   0   0.241   5.4749   0.3817  -1.3585
 LUR  H6   H   HCH3   0   0.239   5.2842   2.0227  -0.7613
 LUR  H7   H   HCH3   0   0.238   5.7042   0.7188   0.3476
 LUR  H8   H   HCR6   0   0.239   2.9386   2.4574  -1.3195
 LUR  H9   H   HCR6   0   0.249   0.5720   1.9669  -0.9923
 LUR  H10  H   HNH1   0   0.412  -0.6169  -1.1539   0.1655
 LUR  H14  H   HCR6   0   0.279  -4.5697   1.1576  -1.1422
 LUR  H15  H   HCR6   0   0.272  -4.4325   3.2938   0.1022
 LUR  H16  H   HCR6   0   0.281  -2.4046   3.7944   1.4626

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
 LUR  OAB  CAN  deloc     1.257  0.020  1.257
 LUR  CAN  CAL  single    1.544  0.020  1.544
 LUR  CAN  OAC  deloc     1.240  0.020  1.240
 LUR  CAL  CAR  single    1.504  0.020  1.504
 LUR  CAK  CAR  aromatic  1.390  0.020  1.390
 LUR  CAK  CAO  aromatic  1.393  0.020  1.393
 LUR  CAA  CAO  single    1.502  0.020  1.502
 LUR  CAR  CAS  aromatic  1.405  0.020  1.405
 LUR  CAO  CAI  aromatic  1.390  0.020  1.390
 LUR  CAS  NAM  single    1.396  0.020  1.396
 LUR  CAS  CAJ  aromatic  1.393  0.020  1.393
 LUR  CAI  CAJ  aromatic  1.387  0.020  1.387
 LUR  CLE  CAQ  single    1.732  0.020  1.732
 LUR  NAM  CAT  single    1.375  0.020  1.375
 LUR  CAQ  CAT  aromatic  1.400  0.020  1.400
 LUR  CAQ  CAH  aromatic  1.387  0.020  1.387
 LUR  CAT  CAP  aromatic  1.400  0.020  1.400
 LUR  CAH  CAF  aromatic  1.385  0.020  1.385
 LUR  CAP  FAD  single    1.341  0.020  1.341
 LUR  CAP  CAG  aromatic  1.376  0.020  1.376
 LUR  CAF  CAG  aromatic  1.389  0.020  1.389
 LUR  CAL  H2   single    0.970  0.020  1.090
 LUR  CAL  H3   single    0.970  0.020  1.090
 LUR  CAK  H4   single    0.930  0.020  1.080
 LUR  CAA  H5   single    0.970  0.020  1.090
 LUR  CAA  H6   single    0.970  0.020  1.090
 LUR  CAA  H7   single    0.970  0.020  1.090
 LUR  CAI  H8   single    0.930  0.020  1.080
 LUR  CAJ  H9   single    0.930  0.020  1.080
 LUR  NAM  H10  single    0.890  0.020  1.040
 LUR  CAH  H14  single    0.930  0.020  1.080
 LUR  CAF  H15  single    0.930  0.020  1.080
 LUR  CAG  H16  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
 LUR  CAL  CAN  OAC  117.81  3.000
 LUR  OAC  CAN  OAB  125.98  3.000
 LUR  CAL  CAN  OAB  116.20  3.000
 LUR  H3   CAL  H2   107.02  3.000
 LUR  H3   CAL  CAR  108.99  3.000
 LUR  H2   CAL  CAR  109.05  3.000
 LUR  H3   CAL  CAN  109.67  3.000
 LUR  H2   CAL  CAN  107.68  3.000
 LUR  CAR  CAL  CAN  114.19  3.000
 LUR  CAS  CAR  CAK  118.55  3.000
 LUR  CAS  CAR  CAL  121.74  3.000
 LUR  CAK  CAR  CAL  119.70  3.000
 LUR  H4   CAK  CAO  118.92  3.000
 LUR  H4   CAK  CAR  118.14  3.000
 LUR  CAO  CAK  CAR  122.93  3.000
 LUR  CAI  CAO  CAA  121.61  3.000
 LUR  CAI  CAO  CAK  117.41  3.000
 LUR  CAA  CAO  CAK  120.97  3.000
 LUR  H7   CAA  H6   107.87  3.000
 LUR  H7   CAA  H5   106.94  3.000
 LUR  H6   CAA  H5   107.23  3.000
 LUR  H7   CAA  CAO  111.67  3.000
 LUR  H6   CAA  CAO  111.54  3.000
 LUR  H5   CAA  CAO  111.36  3.000
 LUR  H8   CAI  CAJ  119.07  3.000
 LUR  H8   CAI  CAO  119.87  3.000
 LUR  CAJ  CAI  CAO  121.07  3.000
 LUR  H9   CAJ  CAS  120.10  3.000
 LUR  H9   CAJ  CAI  118.98  3.000
 LUR  CAS  CAJ  CAI  120.91  3.000
 LUR  NAM  CAS  CAJ  122.56  3.000
 LUR  CAJ  CAS  CAR  119.13  3.000
 LUR  NAM  CAS  CAR  118.30  3.000
 LUR  H10  NAM  CAT  119.66  3.000
 LUR  H10  NAM  CAS  111.69  3.000
 LUR  CAT  NAM  CAS  124.14  3.000
 LUR  CAP  CAT  CAQ  115.26  3.000
 LUR  CAP  CAT  NAM  121.55  3.000
 LUR  CAQ  CAT  NAM  123.11  3.000
 LUR  CAH  CAQ  CLE  118.86  3.000
 LUR  CAH  CAQ  CAT  122.54  3.000
 LUR  CLE  CAQ  CAT  118.60  3.000
 LUR  H14  CAH  CAF  120.57  3.000
 LUR  H14  CAH  CAQ  119.76  3.000
 LUR  CAF  CAH  CAQ  119.67  3.000
 LUR  H15  CAF  CAG  120.08  3.000
 LUR  H15  CAF  CAH  120.06  3.000
 LUR  CAG  CAF  CAH  119.85  3.000
 LUR  H16  CAG  CAP  119.70  3.000
 LUR  H16  CAG  CAF  121.27  3.000
 LUR  CAP  CAG  CAF  119.01  3.000
 LUR  FAD  CAP  CAG  118.79  3.000
 LUR  CAG  CAP  CAT  123.64  3.000
 LUR  FAD  CAP  CAT  117.58  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
 LUR  CONST_01  CAI  CAO  CAK  CAR     0.00   0.0  0
 LUR  CONST_02  CAI  CAJ  CAS  CAR     0.00   0.0  0
 LUR  CONST_03  CAJ  CAS  CAR  CAK     0.00   0.0  0
 LUR  CONST_04  CAJ  CAI  CAO  CAK     0.00   0.0  0
 LUR  CONST_05  CAS  CAR  CAK  CAO     0.00   0.0  0
 LUR  CONST_06  CAS  CAJ  CAI  CAO     0.00   0.0  0
 LUR  CONST_07  CAF  CAH  CAQ  CAT     0.00   0.0  0
 LUR  CONST_08  CAF  CAG  CAP  CAT     0.00   0.0  0
 LUR  CONST_09  CAG  CAP  CAT  CAQ     0.00   0.0  0
 LUR  CONST_10  CAG  CAF  CAH  CAQ     0.00   0.0  0
 LUR  CONST_11  CAP  CAT  CAQ  CAH     0.00   0.0  0
 LUR  CONST_12  CAP  CAG  CAF  CAH     0.00   0.0  0
 LUR  CONST_13  CAO  CAK  CAR  CAL   180.00   0.0  0
 LUR  CONST_14  CAJ  CAS  CAR  CAL   180.00   0.0  0
 LUR  CONST_15  CAA  CAO  CAK  CAR   180.00   0.0  0
 LUR  CONST_16  NAM  CAS  CAR  CAK   180.00   0.0  0
 LUR  CONST_17  CAJ  CAI  CAO  CAA   180.00   0.0  0
 LUR  CONST_18  NAM  CAS  CAJ  CAI   180.00   0.0  0
 LUR  CONST_19  CAH  CAQ  CAT  NAM   180.00   0.0  0
 LUR  CONST_20  CAG  CAP  CAT  NAM   180.00   0.0  0
 LUR  CONST_21  FAD  CAP  CAT  CAQ   180.00   0.0  0
 LUR  CONST_22  CAP  CAT  CAQ  CLE   180.00   0.0  0
 LUR  CONST_23  CAF  CAH  CAQ  CLE   180.00   0.0  0
 LUR  CONST_24  FAD  CAP  CAG  CAF   180.00   0.0  0
 LUR  CONST_25  H9   CAJ  CAS  CAR   180.00   0.0  0
 LUR  CONST_26  H8   CAI  CAO  CAK   180.00   0.0  0
 LUR  CONST_27  H4   CAK  CAO  CAI   180.00   0.0  0
 LUR  CONST_28  H14  CAH  CAQ  CAT   180.00   0.0  0
 LUR  CONST_29  H16  CAG  CAP  CAT   180.00   0.0  0
 LUR  CONST_30  H15  CAF  CAH  CAQ   180.00   0.0  0
 LUR  Var_01    CAT  NAM  CAS  CAR   160.49  30.0  2
 LUR  Var_02    CAQ  CAT  NAM  CAS   131.38  30.0  2
 LUR  Var_03    CAK  CAR  CAL  CAN  -105.82  30.0  2
 LUR  Var_04    H5   CAA  CAO  CAK    80.47  30.0  2
 LUR  Var_05    CAR  CAL  CAN  OAB   -56.37  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
 LUR  plan-1  CAL  0.020
 LUR  plan-1  CAR  0.020
 LUR  plan-1  CAK  0.020
 LUR  plan-1  CAO  0.020
 LUR  plan-1  CAA  0.020
 LUR  plan-1  CAI  0.020
 LUR  plan-1  CAJ  0.020
 LUR  plan-1  CAS  0.020
 LUR  plan-1  NAM  0.020
 LUR  plan-1  H4   0.020
 LUR  plan-1  H8   0.020
 LUR  plan-1  H9   0.020
 LUR  plan-2  NAM  0.020
 LUR  plan-2  CAT  0.020
 LUR  plan-2  CAQ  0.020
 LUR  plan-2  CLE  0.020
 LUR  plan-2  CAH  0.020
 LUR  plan-2  CAF  0.020
 LUR  plan-2  CAG  0.020
 LUR  plan-2  CAP  0.020
 LUR  plan-2  FAD  0.020
 LUR  plan-2  H14  0.020
 LUR  plan-2  H15  0.020
 LUR  plan-2  H16  0.020
 LUR  plan-3  OAB  0.020
 LUR  plan-3  CAN  0.020
 LUR  plan-3  OAC  0.020
 LUR  plan-3  CAL  0.020

