# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 05:56:04 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CCN(C1)CCOc2ccc(Cc3ccccc3)cc2
#
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
 27P  27P  1-[2-(4-benzylphenoxy)ethyl]pyrrolidine  ligand  44  21  .  2021-08-04  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_27P
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
 27P  CAR   C  CH2   0  -0.274  -6.1950   0.6669  -0.4908
 27P  CAS   C  CH2   0  -0.464  -6.9281  -0.6044  -0.0727
 27P  CAU   C  CH2   0  -0.468  -5.8294  -1.6872  -0.0775
 27P  CAT   C  CH2   0  -0.272  -4.5401  -0.9304  -0.4136
 27P  NAA   N  NR5   0  -0.429  -4.8303   0.4462  -0.0409
 27P  CAB   C  CH2   0  -0.298  -3.9153   1.4443  -0.5437
 27P  CAC   C  CH2   0  -0.196  -2.5539   1.4458   0.1176
 27P  OAD   O  O2    0  -0.474  -1.7836   0.3616  -0.3718
 27P  CAE   C  CR6   0   0.378  -0.5469   0.1633   0.1244
 27P  CAJ   C  CR16  0  -0.334   0.1449  -0.9467  -0.3683
 27P  CAI   C  CR16  0  -0.279   1.4207  -1.2269   0.0803
 27P  CAF   C  CR16  0  -0.367   0.0658   0.9759   1.0730
 27P  CAG   C  CR16  0  -0.309   1.3518   0.6736   1.5135
 27P  CAH   C  CR6   0   0.132   2.0509  -0.4228   1.0316
 27P  CAK   C  CH2   0  -0.617   3.4561  -0.7290   1.4860
 27P  CAL   C  CR6   0   0.157   4.4779  -0.3450   0.4446
 27P  CAM   C  CR16  0  -0.298   4.8688   0.9842   0.2937
 27P  CAN   C  CR16  0  -0.240   5.7841   1.3493  -0.6831
 27P  CAO   C  CR16  0  -0.273   6.3221   0.3872  -1.5300
 27P  CAP   C  CR16  0  -0.239   5.9402  -0.9396  -1.3882
 27P  CAQ   C  CR16  0  -0.321   5.0259  -1.3009  -0.4058
 27P  HAR   H  HCH2  0   0.189  -6.2464   0.7922  -1.5863
 27P  HARA  H  HCH2  0   0.232  -6.6104   1.5725  -0.0430
 27P  HAS   H  HCH2  0   0.233  -7.3538  -0.4915   0.9250
 27P  HASA  H  HCH2  0   0.233  -7.7499  -0.8344  -0.7501
 27P  HAU   H  HCH2  0   0.234  -5.7554  -2.1687   0.8980
 27P  HAUA  H  HCH2  0   0.233  -6.0228  -2.4734  -0.8069
 27P  HAT   H  HCH2  0   0.235  -3.6767  -1.3198   0.1245
 27P  HATA  H  HCH2  0   0.187  -4.3180  -1.0146  -1.4908
 27P  HAB   H  HCH2  0   0.200  -3.7890   1.3827  -1.6393
 27P  HABA  H  HCH2  0   0.244  -4.3490   2.4268  -0.3396
 27P  HAC   H  HCH2  0   0.231  -2.0523   2.3934  -0.1096
 27P  HACA  H  HCH2  0   0.223  -2.6726   1.3800   1.2051
 27P  HAJ   H  HCR6  0   0.260  -0.3298  -1.5853  -1.1033
 27P  HAI   H  HCR6  0   0.247   1.9372  -2.0937  -0.3161
 27P  HAF   H  HCR6  0   0.276  -0.4358   1.8416   1.4835
 27P  HAG   H  HCR6  0   0.249   1.8094   1.3180   2.2555
 27P  HAK   H  HCH2  0   0.266   3.6646  -0.2002   2.4189
 27P  HAKA  H  HCH2  0   0.265   3.5492  -1.7952   1.7058
 27P  HAM   H  HCR6  0   0.245   4.4531   1.7407   0.9496
 27P  HAN   H  HCR6  0   0.253   6.0802   2.3858  -0.7826
 27P  HAO   H  HCR6  0   0.254   7.0350   0.6701  -2.2939
 27P  HAP   H  HCR6  0   0.253   6.3553  -1.6966  -2.0413
 27P  HAQ   H  HCR6  0   0.246   4.7369  -2.3403  -0.2989

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
 27P  CAR  CAS   single    1.526  0.020  1.526
 27P  CAR  NAA   single    1.454  0.020  1.454
 27P  CAS  CAU   single    1.543  0.020  1.543
 27P  CAU  CAT   single    1.532  0.020  1.532
 27P  CAT  NAA   single    1.455  0.020  1.455
 27P  NAA  CAB   single    1.444  0.020  1.444
 27P  CAB  CAC   single    1.514  0.020  1.514
 27P  CAC  OAD   single    1.417  0.020  1.417
 27P  OAD  CAE   single    1.347  0.020  1.347
 27P  CAE  CAJ   aromatic  1.398  0.020  1.398
 27P  CAE  CAF   aromatic  1.391  0.020  1.391
 27P  CAJ  CAI   aromatic  1.381  0.020  1.381
 27P  CAI  CAH   aromatic  1.396  0.020  1.396
 27P  CAF  CAG   aromatic  1.393  0.020  1.393
 27P  CAG  CAH   aromatic  1.387  0.020  1.387
 27P  CAH  CAK   single    1.508  0.020  1.508
 27P  CAK  CAL   single    1.509  0.020  1.509
 27P  CAL  CAM   aromatic  1.394  0.020  1.394
 27P  CAL  CAQ   aromatic  1.392  0.020  1.392
 27P  CAM  CAN   aromatic  1.387  0.020  1.387
 27P  CAN  CAO   aromatic  1.390  0.020  1.390
 27P  CAO  CAP   aromatic  1.388  0.020  1.388
 27P  CAP  CAQ   aromatic  1.390  0.020  1.390
 27P  CAR  HAR   single    0.970  0.020  1.090
 27P  CAR  HARA  single    0.970  0.020  1.090
 27P  CAS  HAS   single    0.970  0.020  1.090
 27P  CAS  HASA  single    0.970  0.020  1.090
 27P  CAU  HAU   single    0.970  0.020  1.090
 27P  CAU  HAUA  single    0.970  0.020  1.090
 27P  CAT  HAT   single    0.970  0.020  1.090
 27P  CAT  HATA  single    0.970  0.020  1.090
 27P  CAB  HAB   single    0.970  0.020  1.090
 27P  CAB  HABA  single    0.970  0.020  1.090
 27P  CAC  HAC   single    0.970  0.020  1.090
 27P  CAC  HACA  single    0.970  0.020  1.090
 27P  CAJ  HAJ   single    0.930  0.020  1.080
 27P  CAI  HAI   single    0.930  0.020  1.080
 27P  CAF  HAF   single    0.930  0.020  1.080
 27P  CAG  HAG   single    0.930  0.020  1.080
 27P  CAK  HAK   single    0.970  0.020  1.090
 27P  CAK  HAKA  single    0.970  0.020  1.090
 27P  CAM  HAM   single    0.930  0.020  1.080
 27P  CAN  HAN   single    0.930  0.020  1.080
 27P  CAO  HAO   single    0.930  0.020  1.080
 27P  CAP  HAP   single    0.930  0.020  1.080
 27P  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
 27P  HARA  CAR  HAR  107.16  3.000
 27P  HARA  CAR  NAA  110.85  3.000
 27P  HAR   CAR  NAA  111.60  3.000
 27P  HARA  CAR  CAS  113.31  3.000
 27P  HAR   CAR  CAS  110.13  3.000
 27P  NAA   CAR  CAS  103.87  3.000
 27P  HASA  CAS  HAS  107.23  3.000
 27P  HASA  CAS  CAU  112.77  3.000
 27P  HAS   CAS  CAU  110.70  3.000
 27P  HASA  CAS  CAR  111.59  3.000
 27P  HAS   CAS  CAR  110.61  3.000
 27P  CAU   CAS  CAR  103.99  3.000
 27P  HAUA  CAU  HAU  107.00  3.000
 27P  HAUA  CAU  CAT  111.03  3.000
 27P  HAU   CAU  CAT  110.93  3.000
 27P  HAUA  CAU  CAS  112.46  3.000
 27P  HAU   CAU  CAS  110.82  3.000
 27P  CAT   CAU  CAS  104.67  3.000
 27P  HATA  CAT  HAT  107.19  3.000
 27P  HATA  CAT  NAA  111.25  3.000
 27P  HAT   CAT  NAA  111.69  3.000
 27P  HATA  CAT  CAU  110.24  3.000
 27P  HAT   CAT  CAU  112.45  3.000
 27P  NAA   CAT  CAU  104.08  3.000
 27P  CAB   NAA  CAT  115.99  3.000
 27P  CAB   NAA  CAR  112.46  3.000
 27P  CAT   NAA  CAR  104.57  3.000
 27P  HABA  CAB  HAB  106.30  3.000
 27P  HABA  CAB  CAC  105.92  3.000
 27P  HAB   CAB  CAC  109.31  3.000
 27P  HABA  CAB  NAA  107.74  3.000
 27P  HAB   CAB  NAA  112.28  3.000
 27P  CAC   CAB  NAA  114.73  3.000
 27P  HACA  CAC  HAC  107.89  3.000
 27P  HACA  CAC  OAD  110.83  3.000
 27P  HAC   CAC  OAD  109.94  3.000
 27P  HACA  CAC  CAB  109.64  3.000
 27P  HAC   CAC  CAB  108.78  3.000
 27P  OAD   CAC  CAB  109.71  3.000
 27P  CAE   OAD  CAC  118.97  3.000
 27P  CAF   CAE  CAJ  119.09  3.000
 27P  CAF   CAE  OAD  124.71  3.000
 27P  CAJ   CAE  OAD  116.20  3.000
 27P  HAJ   CAJ  CAI  120.37  3.000
 27P  HAJ   CAJ  CAE  119.37  3.000
 27P  CAI   CAJ  CAE  120.26  3.000
 27P  HAI   CAI  CAH  119.65  3.000
 27P  HAI   CAI  CAJ  118.92  3.000
 27P  CAH   CAI  CAJ  121.43  3.000
 27P  HAF   CAF  CAG  118.82  3.000
 27P  HAF   CAF  CAE  121.47  3.000
 27P  CAG   CAF  CAE  119.71  3.000
 27P  HAG   CAG  CAH  119.67  3.000
 27P  HAG   CAG  CAF  118.51  3.000
 27P  CAH   CAG  CAF  121.82  3.000
 27P  CAK   CAH  CAG  121.70  3.000
 27P  CAK   CAH  CAI  120.60  3.000
 27P  CAG   CAH  CAI  117.69  3.000
 27P  HAKA  CAK  HAK  106.52  3.000
 27P  HAKA  CAK  CAL  109.24  3.000
 27P  HAK   CAK  CAL  109.70  3.000
 27P  HAKA  CAK  CAH  109.76  3.000
 27P  HAK   CAK  CAH  109.68  3.000
 27P  CAL   CAK  CAH  111.80  3.000
 27P  CAQ   CAL  CAM  118.58  3.000
 27P  CAQ   CAL  CAK  120.91  3.000
 27P  CAM   CAL  CAK  120.49  3.000
 27P  HAM   CAM  CAN  119.69  3.000
 27P  HAM   CAM  CAL  119.50  3.000
 27P  CAN   CAM  CAL  120.81  3.000
 27P  HAN   CAN  CAO  120.05  3.000
 27P  HAN   CAN  CAM  119.81  3.000
 27P  CAO   CAN  CAM  120.14  3.000
 27P  HAO   CAO  CAP  120.21  3.000
 27P  HAO   CAO  CAN  120.26  3.000
 27P  CAP   CAO  CAN  119.53  3.000
 27P  HAP   CAP  CAQ  119.79  3.000
 27P  HAP   CAP  CAO  120.09  3.000
 27P  CAQ   CAP  CAO  120.12  3.000
 27P  HAQ   CAQ  CAP  119.63  3.000
 27P  HAQ   CAQ  CAL  119.55  3.000
 27P  CAP   CAQ  CAL  120.82  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
 27P  CONST_01  CAH  CAI  CAJ  CAE    0.00   0.0  0
 27P  CONST_02  CAH  CAG  CAF  CAE    0.00   0.0  0
 27P  CONST_03  CAG  CAF  CAE  CAJ    0.00   0.0  0
 27P  CONST_04  CAG  CAH  CAI  CAJ    0.00   0.0  0
 27P  CONST_05  CAF  CAE  CAJ  CAI    0.00   0.0  0
 27P  CONST_06  CAF  CAG  CAH  CAI    0.00   0.0  0
 27P  CONST_07  CAO  CAN  CAM  CAL    0.00   0.0  0
 27P  CONST_08  CAO  CAP  CAQ  CAL    0.00   0.0  0
 27P  CONST_09  CAP  CAQ  CAL  CAM    0.00   0.0  0
 27P  CONST_10  CAP  CAO  CAN  CAM    0.00   0.0  0
 27P  CONST_11  CAQ  CAL  CAM  CAN    0.00   0.0  0
 27P  CONST_12  CAQ  CAP  CAO  CAN    0.00   0.0  0
 27P  CONST_13  CAI  CAJ  CAE  OAD  180.00   0.0  0
 27P  CONST_14  CAG  CAF  CAE  OAD  180.00   0.0  0
 27P  CONST_15  CAK  CAH  CAI  CAJ  180.00   0.0  0
 27P  CONST_16  CAK  CAH  CAG  CAF  180.00   0.0  0
 27P  CONST_17  CAN  CAM  CAL  CAK  180.00   0.0  0
 27P  CONST_18  CAP  CAQ  CAL  CAK  180.00   0.0  0
 27P  CONST_19  HAI  CAI  CAJ  CAE  180.00   0.0  0
 27P  CONST_20  HAG  CAG  CAF  CAE  180.00   0.0  0
 27P  CONST_21  HAF  CAF  CAE  CAJ  180.00   0.0  0
 27P  CONST_22  HAJ  CAJ  CAE  CAF  180.00   0.0  0
 27P  CONST_23  HAN  CAN  CAM  CAL  180.00   0.0  0
 27P  CONST_24  HAP  CAP  CAQ  CAL  180.00   0.0  0
 27P  CONST_25  HAQ  CAQ  CAL  CAM  180.00   0.0  0
 27P  CONST_26  HAO  CAO  CAN  CAM  180.00   0.0  0
 27P  CONST_27  HAM  CAM  CAN  CAO  180.00   0.0  0
 27P  Var_01    CAT  CAU  CAS  CAR    3.39  30.0  1
 27P  Var_02    CAU  CAT  NAA  CAR  -41.04  30.0  1
 27P  Var_03    CAT  NAA  CAR  CAS   43.43  30.0  1
 27P  Var_04    NAA  CAT  CAU  CAS   22.27  30.0  1
 27P  Var_05    NAA  CAR  CAS  CAU  -27.95  30.0  1
 27P  Var_06    CAL  CAK  CAH  CAI   74.98  30.0  2
 27P  Var_07    CAM  CAL  CAK  CAH   78.95  30.0  2
 27P  Var_08    CAC  CAB  NAA  CAR  167.53  30.0  3
 27P  Var_09    CAJ  CAE  OAD  CAC  178.05  30.0  2
 27P  Var_10    OAD  CAC  CAB  NAA   76.11  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
 27P  plan-1  OAD  0.020
 27P  plan-1  CAE  0.020
 27P  plan-1  CAJ  0.020
 27P  plan-1  CAI  0.020
 27P  plan-1  CAF  0.020
 27P  plan-1  CAG  0.020
 27P  plan-1  CAH  0.020
 27P  plan-1  CAK  0.020
 27P  plan-1  HAJ  0.020
 27P  plan-1  HAI  0.020
 27P  plan-1  HAF  0.020
 27P  plan-1  HAG  0.020
 27P  plan-2  CAK  0.020
 27P  plan-2  CAL  0.020
 27P  plan-2  CAM  0.020
 27P  plan-2  CAN  0.020
 27P  plan-2  CAO  0.020
 27P  plan-2  CAP  0.020
 27P  plan-2  CAQ  0.020
 27P  plan-2  HAM  0.020
 27P  plan-2  HAN  0.020
 27P  plan-2  HAO  0.020
 27P  plan-2  HAP  0.020
 27P  plan-2  HAQ  0.020

