# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 09:37:55 2020
#   Inital geometry file: a 80 line input string
#   Ligand name: 3-(phenoxymethyl)benzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cccc(COc2ccccc2)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
 4RG  4RG  '3-(phenoxymethyl)benzoic acid'  ligand  28  17  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_4RG
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
 4RG  CAA   C  C      0   0.398  -3.9629  -1.1975  -0.0794
 4RG  CAB   C  CR6    0  -0.082  -2.9794  -0.0328  -0.0457
 4RG  CAC   C  CR16   0  -0.341  -1.6743  -0.2199   0.4000
 4RG  CAD   C  CR6    0   0.121  -0.7654   0.8312   0.4463
 4RG  CAE   C  CR16   0  -0.302  -1.1691   2.0966   0.0306
 4RG  CAF   C  CR16   0  -0.233  -2.4659   2.2994  -0.4195
 4RG  CAG   C  CR16   0  -0.299  -3.3638   1.2413  -0.4562
 4RG  OAH   O  OC    -1  -0.593  -5.1174  -0.9402  -0.4698
 4RG  OAI   O  O      0  -0.592  -3.5276  -2.3057   0.2873
 4RG  CAJ   C  CH2    0  -0.271   0.6426   0.5974   0.9016
 4RG  OAK   O  O2     0  -0.469   1.4182   0.2923  -0.2516
 4RG  CAL   C  CR6    0   0.383   2.7263   0.0049  -0.0922
 4RG  CAM   C  CR16   0  -0.344   3.4311  -0.3165  -1.2552
 4RG  CAN   C  CR16   0  -0.241   4.7776  -0.6278  -1.1889
 4RG  CAO   C  CR16   0  -0.283   5.4472  -0.6249   0.0312
 4RG  CAP   C  CR16   0  -0.240   4.7449  -0.3050   1.1817
 4RG  CAQ   C  CR16   0  -0.383   3.3905   0.0106   1.1326
 4RG  HAC   H  HCR6   0   0.241  -1.3653  -1.2067   0.7227
 4RG  HAE   H  HCR6   0   0.251  -0.4713   2.9250   0.0645
 4RG  HAF   H  HCR6   0   0.251  -2.7783   3.2857  -0.7385
 4RG  HAG   H  HCR6   0   0.245  -4.3752   1.4067  -0.8033
 4RG  HAJ   H  HCH2   0   0.238   1.0390   1.4886   1.4000
 4RG  HAJA  H  HCH2   0   0.239   0.6841  -0.2306   1.6168
 4RG  HAM   H  HCR6   0   0.260   2.9130  -0.3190  -2.2065
 4RG  HAN   H  HCR6   0   0.257   5.3083  -0.8751  -2.0994
 4RG  HAO   H  HCR6   0   0.252   6.5003  -0.8672   0.0804
 4RG  HAP   H  HCR6   0   0.258   5.2483  -0.2988   2.1401
 4RG  HAQ   H  HCR6   0   0.279   2.8776   0.2531   2.0530

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
 4RG  OAI  CAA   deloc     1.246  0.020  1.246
 4RG  CAB  CAA   single    1.525  0.020  1.525
 4RG  CAA  OAH   deloc     1.246  0.020  1.246
 4RG  CAG  CAB   aromatic  1.393  0.020  1.393
 4RG  CAB  CAC   aromatic  1.392  0.020  1.392
 4RG  CAD  CAC   aromatic  1.390  0.020  1.390
 4RG  CAC  HAC   single    0.930  0.020  1.080
 4RG  CAE  CAD   aromatic  1.392  0.020  1.392
 4RG  CAD  CAJ   single    1.498  0.020  1.498
 4RG  CAF  CAE   aromatic  1.388  0.020  1.388
 4RG  CAE  HAE   single    0.930  0.020  1.080
 4RG  CAF  CAG   aromatic  1.388  0.020  1.388
 4RG  CAF  HAF   single    0.930  0.020  1.080
 4RG  CAG  HAG   single    0.930  0.020  1.080
 4RG  OAK  CAJ   single    1.423  0.020  1.423
 4RG  CAJ  HAJ   single    0.970  0.020  1.090
 4RG  CAJ  HAJA  single    0.970  0.020  1.090
 4RG  CAL  OAK   single    1.349  0.020  1.349
 4RG  CAQ  CAL   aromatic  1.393  0.020  1.393
 4RG  CAM  CAL   aromatic  1.397  0.020  1.397
 4RG  CAN  CAM   aromatic  1.384  0.020  1.384
 4RG  CAM  HAM   single    0.930  0.020  1.080
 4RG  CAO  CAN   aromatic  1.392  0.020  1.392
 4RG  CAN  HAN   single    0.930  0.020  1.080
 4RG  CAO  CAP   aromatic  1.385  0.020  1.385
 4RG  CAO  HAO   single    0.930  0.020  1.080
 4RG  CAP  CAQ   aromatic  1.392  0.020  1.392
 4RG  CAP  HAP   single    0.930  0.020  1.080
 4RG  CAQ  HAQ   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
 4RG  OAI   CAA  OAH  126.86  3.000
 4RG  OAH   CAA  CAB  116.55  3.000
 4RG  OAI   CAA  CAB  116.59  3.000
 4RG  CAG   CAB  CAC  118.44  3.000
 4RG  CAC   CAB  CAA  120.61  3.000
 4RG  CAG   CAB  CAA  120.95  3.000
 4RG  HAC   CAC  CAD  119.50  3.000
 4RG  HAC   CAC  CAB  119.04  3.000
 4RG  CAD   CAC  CAB  121.47  3.000
 4RG  CAJ   CAD  CAE  120.35  3.000
 4RG  CAJ   CAD  CAC  120.43  3.000
 4RG  CAE   CAD  CAC  119.20  3.000
 4RG  HAE   CAE  CAF  120.01  3.000
 4RG  HAE   CAE  CAD  119.93  3.000
 4RG  CAF   CAE  CAD  120.06  3.000
 4RG  HAF   CAF  CAG  120.00  3.000
 4RG  HAF   CAF  CAE  119.90  3.000
 4RG  CAG   CAF  CAE  120.10  3.000
 4RG  HAG   CAG  CAF  119.77  3.000
 4RG  HAG   CAG  CAB  119.50  3.000
 4RG  CAF   CAG  CAB  120.73  3.000
 4RG  HAJA  CAJ  HAJ  107.72  3.000
 4RG  HAJA  CAJ  OAK  110.28  3.000
 4RG  HAJ   CAJ  OAK  110.24  3.000
 4RG  HAJA  CAJ  CAD  110.62  3.000
 4RG  HAJ   CAJ  CAD  110.57  3.000
 4RG  OAK   CAJ  CAD  107.43  3.000
 4RG  CAL   OAK  CAJ  118.59  3.000
 4RG  CAQ   CAL  CAM  119.48  3.000
 4RG  CAM   CAL  OAK  116.09  3.000
 4RG  CAQ   CAL  OAK  124.43  3.000
 4RG  HAM   CAM  CAN  120.47  3.000
 4RG  HAM   CAM  CAL  119.36  3.000
 4RG  CAN   CAM  CAL  120.18  3.000
 4RG  HAN   CAN  CAO  120.13  3.000
 4RG  HAN   CAN  CAM  119.23  3.000
 4RG  CAO   CAN  CAM  120.65  3.000
 4RG  HAO   CAO  CAP  120.49  3.000
 4RG  HAO   CAO  CAN  120.52  3.000
 4RG  CAP   CAO  CAN  118.99  3.000
 4RG  HAP   CAP  CAQ  118.85  3.000
 4RG  HAP   CAP  CAO  120.05  3.000
 4RG  CAQ   CAP  CAO  121.09  3.000
 4RG  HAQ   CAQ  CAP  118.85  3.000
 4RG  HAQ   CAQ  CAL  121.54  3.000
 4RG  CAP   CAQ  CAL  119.61  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
 4RG  CONST_01  CAE  CAF  CAG  CAB    0.00   0.0  0
 4RG  CONST_02  CAE  CAD  CAC  CAB    0.00   0.0  0
 4RG  CONST_03  CAF  CAG  CAB  CAC    0.00   0.0  0
 4RG  CONST_04  CAF  CAE  CAD  CAC    0.00   0.0  0
 4RG  CONST_05  CAG  CAB  CAC  CAD    0.00   0.0  0
 4RG  CONST_06  CAG  CAF  CAE  CAD    0.00   0.0  0
 4RG  CONST_07  CAO  CAP  CAQ  CAL    0.00   0.0  0
 4RG  CONST_08  CAO  CAN  CAM  CAL    0.00   0.0  0
 4RG  CONST_09  CAP  CAQ  CAL  CAM    0.00   0.0  0
 4RG  CONST_10  CAP  CAO  CAN  CAM    0.00   0.0  0
 4RG  CONST_11  CAQ  CAL  CAM  CAN    0.00   0.0  0
 4RG  CONST_12  CAQ  CAP  CAO  CAN    0.00   0.0  0
 4RG  CONST_13  CAF  CAG  CAB  CAA  180.00   0.0  0
 4RG  CONST_14  CAD  CAC  CAB  CAA  180.00   0.0  0
 4RG  CONST_15  CAJ  CAD  CAC  CAB  180.00   0.0  0
 4RG  CONST_16  CAJ  CAD  CAE  CAF  180.00   0.0  0
 4RG  CONST_17  CAP  CAQ  CAL  OAK  180.00   0.0  0
 4RG  CONST_18  CAN  CAM  CAL  OAK  180.00   0.0  0
 4RG  CONST_19  HAF  CAF  CAG  CAB  180.00   0.0  0
 4RG  CONST_20  HAG  CAG  CAB  CAC  180.00   0.0  0
 4RG  CONST_21  HAE  CAE  CAD  CAC  180.00   0.0  0
 4RG  CONST_22  HAC  CAC  CAD  CAE  180.00   0.0  0
 4RG  CONST_23  HAP  CAP  CAQ  CAL  180.00   0.0  0
 4RG  CONST_24  HAN  CAN  CAM  CAL  180.00   0.0  0
 4RG  CONST_25  HAQ  CAQ  CAL  CAM  180.00   0.0  0
 4RG  CONST_26  HAO  CAO  CAN  CAM  180.00   0.0  0
 4RG  CONST_27  HAM  CAM  CAN  CAO  180.00   0.0  0
 4RG  Var_01    OAI  CAA  CAB  CAC   -1.15  30.0  2
 4RG  Var_02    OAK  CAJ  CAD  CAC   91.08  30.0  2
 4RG  Var_03    CAQ  CAL  OAK  CAJ   -1.36  30.0  2

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
 4RG  plan-1  CAA  0.020
 4RG  plan-1  CAB  0.020
 4RG  plan-1  CAC  0.020
 4RG  plan-1  CAD  0.020
 4RG  plan-1  CAE  0.020
 4RG  plan-1  CAF  0.020
 4RG  plan-1  CAG  0.020
 4RG  plan-1  CAJ  0.020
 4RG  plan-1  HAC  0.020
 4RG  plan-1  HAE  0.020
 4RG  plan-1  HAF  0.020
 4RG  plan-1  HAG  0.020
 4RG  plan-2  OAK  0.020
 4RG  plan-2  CAL  0.020
 4RG  plan-2  CAM  0.020
 4RG  plan-2  CAN  0.020
 4RG  plan-2  CAO  0.020
 4RG  plan-2  CAP  0.020
 4RG  plan-2  CAQ  0.020
 4RG  plan-2  HAM  0.020
 4RG  plan-2  HAN  0.020
 4RG  plan-2  HAO  0.020
 4RG  plan-2  HAP  0.020
 4RG  plan-2  HAQ  0.020
 4RG  plan-3  CAA  0.020
 4RG  plan-3  CAB  0.020
 4RG  plan-3  OAH  0.020
 4RG  plan-3  OAI  0.020

