# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  8 00:36:43 2020
#   Inital geometry file: a 101 line input string
#   Ligand name: (2R)-2-[(4-benzylphenoxy)methyl]pyrrolidine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CN[C@H](C1)COc2ccc(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
 24P  24P  (2R)-2-[(4-benzylphenoxy)methyl]pyrrolidine  ligand  41  20  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_24P
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
 24P  CAB   C  CR16  0  -0.318  -4.4398  -0.6174   1.2330
 24P  CAA   C  CR16  0  -0.239  -5.0694  -1.8296   0.9793
 24P  CAF   C  CR16  0  -0.273  -5.3850  -2.1912  -0.3234
 24P  CAE   C  CR16  0  -0.239  -5.0686  -1.3313  -1.3680
 24P  CAD   C  CR16  0  -0.305  -4.4386  -0.1216  -1.1097
 24P  CAC   C  CR6   0   0.160  -4.1137   0.2493   0.1936
 24P  CAG   C  CH2   0  -0.621  -3.3848   1.5418   0.4659
 24P  CAH   C  CR6   0   0.133  -1.8938   1.3883   0.2913
 24P  CAM   C  CR16  0  -0.302  -1.2501   1.8156  -0.8680
 24P  CAL   C  CR16  0  -0.335   0.1117   1.6401  -1.0437
 24P  CAI   C  CR16  0  -0.284  -1.1198   0.7808   1.2717
 24P  CAJ   C  CR16  0  -0.366   0.2482   0.5939   1.1158
 24P  CAK   C  CR6   0   0.371   0.8751   1.0235  -0.0522
 24P  OAN   O  O2    0  -0.473   2.1930   0.8897  -0.3041
 24P  CAO   C  CH2   0  -0.201   2.9987   0.2048   0.6368
 24P  CAP   C  CH1   0  -0.111   4.4100   0.1212   0.1071
 24P  CAQ   C  CH2   0  -0.474   5.3610  -0.5717   1.1172
 24P  CAR   C  CH2   0  -0.459   6.2337  -1.4970   0.2512
 24P  CAS   C  CH2   0  -0.329   5.8824  -1.0856  -1.1851
 24P  NAT   N  NH1   0  -0.578   4.5026  -0.6186  -1.1478
 24P  HAB   H  HCR6  0   0.246  -4.2025  -0.3406   2.2538
 24P  HAA   H  HCR6  0   0.253  -5.3166  -2.4893   1.8015
 24P  HAF   H  HCR6  0   0.254  -5.8787  -3.1332  -0.5246
 24P  HAE   H  HCR6  0   0.254  -5.3146  -1.6027  -2.3867
 24P  HAD   H  HCR6  0   0.246  -4.1995   0.5437  -1.9318
 24P  HAG   H  HCH2  0   0.266  -3.7532   2.3218  -0.2038
 24P  HAGA  H  HCH2  0   0.266  -3.6031   1.8752   1.4832
 24P  HAM   H  HCR6  0   0.248  -1.8208   2.2969  -1.6537
 24P  HAL   H  HCR6  0   0.258   0.5930   1.9825  -1.9515
 24P  HAI   H  HCR6  0   0.248  -1.5863   0.4376   2.1878
 24P  HAJ   H  HCR6  0   0.277   0.8010   0.1156   1.9129
 24P  HAO   H  HCH2  0   0.236   3.0018   0.7289   1.5995
 24P  HAOA  H  HCH2  0   0.221   2.6094  -0.8072   0.8131
 24P  HAP   H  HCH1  0   0.238   4.7764   1.1379  -0.0753
 24P  HAQ   H  HCH2  0   0.240   5.9521   0.1648   1.6621
 24P  HAQA  H  HCH2  0   0.233   4.8017  -1.1424   1.8626
 24P  HAR   H  HCH2  0   0.233   7.2981  -1.4002   0.4670
 24P  HARA  H  HCH2  0   0.229   5.9637  -2.5418   0.4150
 24P  HAS   H  HCH2  0   0.222   6.5255  -0.2618  -1.5096
 24P  HASA  H  HCH2  0   0.239   5.9973  -1.8918  -1.9098
 24P  HNAT  H  HNH1  0   0.337   3.8945  -1.4307  -1.0950

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
 24P  CAB  CAA   aromatic  1.389  0.020  1.389
 24P  CAB  CAC   aromatic  1.392  0.020  1.392
 24P  CAA  CAF   aromatic  1.388  0.020  1.388
 24P  CAF  CAE   aromatic  1.390  0.020  1.390
 24P  CAE  CAD   aromatic  1.388  0.020  1.388
 24P  CAD  CAC   aromatic  1.393  0.020  1.393
 24P  CAC  CAG   single    1.509  0.020  1.509
 24P  CAG  CAH   single    1.509  0.020  1.509
 24P  CAH  CAM   aromatic  1.393  0.020  1.393
 24P  CAH  CAI   aromatic  1.389  0.020  1.389
 24P  CAM  CAL   aromatic  1.384  0.020  1.384
 24P  CAL  CAK   aromatic  1.395  0.020  1.395
 24P  CAI  CAJ   aromatic  1.389  0.020  1.389
 24P  CAJ  CAK   aromatic  1.393  0.020  1.393
 24P  CAK  OAN   single    1.348  0.020  1.348
 24P  OAN  CAO   single    1.416  0.020  1.416
 24P  CAO  CAP   single    1.510  0.020  1.510
 24P  CAP  CAQ   single    1.551  0.020  1.551
 24P  CAP  NAT   single    1.460  0.020  1.460
 24P  CAQ  CAR   single    1.539  0.020  1.539
 24P  CAR  CAS   single    1.535  0.020  1.535
 24P  CAS  NAT   single    1.457  0.020  1.457
 24P  CAB  HAB   single    0.930  0.020  1.080
 24P  CAA  HAA   single    0.930  0.020  1.080
 24P  CAF  HAF   single    0.930  0.020  1.080
 24P  CAE  HAE   single    0.930  0.020  1.080
 24P  CAD  HAD   single    0.930  0.020  1.080
 24P  CAG  HAG   single    0.970  0.020  1.090
 24P  CAG  HAGA  single    0.970  0.020  1.090
 24P  CAM  HAM   single    0.930  0.020  1.080
 24P  CAL  HAL   single    0.930  0.020  1.080
 24P  CAI  HAI   single    0.930  0.020  1.080
 24P  CAJ  HAJ   single    0.930  0.020  1.080
 24P  CAO  HAO   single    0.970  0.020  1.090
 24P  CAO  HAOA  single    0.970  0.020  1.090
 24P  CAP  HAP   single    0.970  0.020  1.090
 24P  CAQ  HAQ   single    0.970  0.020  1.090
 24P  CAQ  HAQA  single    0.970  0.020  1.090
 24P  CAR  HAR   single    0.970  0.020  1.090
 24P  CAR  HARA  single    0.970  0.020  1.090
 24P  CAS  HAS   single    0.970  0.020  1.090
 24P  CAS  HASA  single    0.970  0.020  1.090
 24P  NAT  HNAT  single    0.890  0.020  1.040

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
 24P  HAB   CAB  CAC  119.53  3.000
 24P  HAB   CAB  CAA  119.60  3.000
 24P  CAC   CAB  CAA  120.87  3.000
 24P  HAA   CAA  CAF  120.13  3.000
 24P  HAA   CAA  CAB  119.77  3.000
 24P  CAF   CAA  CAB  120.11  3.000
 24P  HAF   CAF  CAE  120.18  3.000
 24P  HAF   CAF  CAA  120.32  3.000
 24P  CAE   CAF  CAA  119.50  3.000
 24P  HAE   CAE  CAD  119.79  3.000
 24P  HAE   CAE  CAF  120.03  3.000
 24P  CAD   CAE  CAF  120.18  3.000
 24P  HAD   CAD  CAC  119.63  3.000
 24P  HAD   CAD  CAE  119.58  3.000
 24P  CAC   CAD  CAE  120.79  3.000
 24P  CAG   CAC  CAD  120.64  3.000
 24P  CAG   CAC  CAB  120.78  3.000
 24P  CAD   CAC  CAB  118.55  3.000
 24P  HAGA  CAG  HAG  106.60  3.000
 24P  HAGA  CAG  CAH  109.64  3.000
 24P  HAG   CAG  CAH  109.57  3.000
 24P  HAGA  CAG  CAC  109.45  3.000
 24P  HAG   CAG  CAC  109.77  3.000
 24P  CAH   CAG  CAC  111.68  3.000
 24P  CAI   CAH  CAM  117.64  3.000
 24P  CAI   CAH  CAG  120.89  3.000
 24P  CAM   CAH  CAG  121.44  3.000
 24P  HAM   CAM  CAL  118.84  3.000
 24P  HAM   CAM  CAH  119.74  3.000
 24P  CAL   CAM  CAH  121.42  3.000
 24P  HAL   CAL  CAK  119.49  3.000
 24P  HAL   CAL  CAM  120.23  3.000
 24P  CAK   CAL  CAM  120.28  3.000
 24P  HAI   CAI  CAJ  118.43  3.000
 24P  HAI   CAI  CAH  119.68  3.000
 24P  CAJ   CAI  CAH  121.89  3.000
 24P  HAJ   CAJ  CAK  121.61  3.000
 24P  HAJ   CAJ  CAI  118.69  3.000
 24P  CAK   CAJ  CAI  119.70  3.000
 24P  OAN   CAK  CAJ  124.45  3.000
 24P  OAN   CAK  CAL  116.48  3.000
 24P  CAJ   CAK  CAL  119.07  3.000
 24P  CAO   OAN  CAK  118.70  3.000
 24P  HAOA  CAO  HAO  107.49  3.000
 24P  HAOA  CAO  CAP  109.67  3.000
 24P  HAO   CAO  CAP  109.39  3.000
 24P  HAOA  CAO  OAN  110.53  3.000
 24P  HAO   CAO  OAN  110.73  3.000
 24P  CAP   CAO  OAN  109.01  3.000
 24P  HAP   CAP  NAT  107.81  3.000
 24P  HAP   CAP  CAQ  108.53  3.000
 24P  NAT   CAP  CAQ  107.14  3.000
 24P  HAP   CAP  CAO  108.63  3.000
 24P  NAT   CAP  CAO  112.89  3.000
 24P  CAQ   CAP  CAO  111.68  3.000
 24P  HAQA  CAQ  HAQ  106.82  3.000
 24P  HAQA  CAQ  CAR  111.11  3.000
 24P  HAQ   CAQ  CAR  112.33  3.000
 24P  HAQA  CAQ  CAP  111.33  3.000
 24P  HAQ   CAQ  CAP  110.87  3.000
 24P  CAR   CAQ  CAP  104.47  3.000
 24P  HARA  CAR  HAR  107.26  3.000
 24P  HARA  CAR  CAS  109.90  3.000
 24P  HAR   CAR  CAS  112.64  3.000
 24P  HARA  CAR  CAQ  110.54  3.000
 24P  HAR   CAR  CAQ  112.89  3.000
 24P  CAS   CAR  CAQ  103.63  3.000
 24P  HASA  CAS  HAS  107.32  3.000
 24P  HASA  CAS  NAT  110.73  3.000
 24P  HAS   CAS  NAT  108.83  3.000
 24P  HASA  CAS  CAR  113.56  3.000
 24P  HAS   CAS  CAR  110.16  3.000
 24P  NAT   CAS  CAR  106.18  3.000
 24P  HNAT  NAT  CAS  108.17  3.000
 24P  HNAT  NAT  CAP  108.81  3.000
 24P  CAS   NAT  CAP  104.15  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
 24P  CONST_01  CAE  CAF  CAA  CAB    0.00   0.0  0
 24P  CONST_02  CAE  CAD  CAC  CAB    0.00   0.0  0
 24P  CONST_03  CAD  CAC  CAB  CAA    0.00   0.0  0
 24P  CONST_04  CAD  CAE  CAF  CAA    0.00   0.0  0
 24P  CONST_05  CAC  CAB  CAA  CAF    0.00   0.0  0
 24P  CONST_06  CAC  CAD  CAE  CAF    0.00   0.0  0
 24P  CONST_07  CAK  CAL  CAM  CAH    0.00   0.0  0
 24P  CONST_08  CAK  CAJ  CAI  CAH    0.00   0.0  0
 24P  CONST_09  CAJ  CAI  CAH  CAM    0.00   0.0  0
 24P  CONST_10  CAJ  CAK  CAL  CAM    0.00   0.0  0
 24P  CONST_11  CAI  CAH  CAM  CAL    0.00   0.0  0
 24P  CONST_12  CAI  CAJ  CAK  CAL    0.00   0.0  0
 24P  CONST_13  CAG  CAC  CAB  CAA  180.00   0.0  0
 24P  CONST_14  CAG  CAC  CAD  CAE  180.00   0.0  0
 24P  CONST_15  CAL  CAM  CAH  CAG  180.00   0.0  0
 24P  CONST_16  CAJ  CAI  CAH  CAG  180.00   0.0  0
 24P  CONST_17  OAN  CAK  CAL  CAM  180.00   0.0  0
 24P  CONST_18  OAN  CAK  CAJ  CAI  180.00   0.0  0
 24P  CONST_19  HAF  CAF  CAA  CAB  180.00   0.0  0
 24P  CONST_20  HAD  CAD  CAC  CAB  180.00   0.0  0
 24P  CONST_21  HAE  CAE  CAF  CAA  180.00   0.0  0
 24P  CONST_22  HAB  CAB  CAA  CAF  180.00   0.0  0
 24P  CONST_23  HAA  CAA  CAF  CAE  180.00   0.0  0
 24P  CONST_24  HAL  CAL  CAM  CAH  180.00   0.0  0
 24P  CONST_25  HAJ  CAJ  CAI  CAH  180.00   0.0  0
 24P  CONST_26  HAI  CAI  CAH  CAM  180.00   0.0  0
 24P  CONST_27  HAM  CAM  CAH  CAI  180.00   0.0  0
 24P  Var_01    CAS  CAR  CAQ  CAP    9.31  30.0  1
 24P  Var_02    CAR  CAS  NAT  CAP   39.13  30.0  1
 24P  Var_03    NAT  CAS  CAR  CAQ  -29.81  30.0  1
 24P  Var_04    CAH  CAG  CAC  CAB   94.71  30.0  2
 24P  Var_05    CAM  CAH  CAG  CAC  100.39  30.0  2
 24P  Var_06    CAP  CAO  OAN  CAK  177.11  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 24P  chir_01  CAP  CAO  CAQ  NAT  negativ

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
 24P  plan-1  CAB  0.020
 24P  plan-1  CAA  0.020
 24P  plan-1  CAF  0.020
 24P  plan-1  CAE  0.020
 24P  plan-1  CAD  0.020
 24P  plan-1  CAC  0.020
 24P  plan-1  CAG  0.020
 24P  plan-1  HAB  0.020
 24P  plan-1  HAA  0.020
 24P  plan-1  HAF  0.020
 24P  plan-1  HAE  0.020
 24P  plan-1  HAD  0.020
 24P  plan-2  CAG  0.020
 24P  plan-2  CAH  0.020
 24P  plan-2  CAM  0.020
 24P  plan-2  CAL  0.020
 24P  plan-2  CAI  0.020
 24P  plan-2  CAJ  0.020
 24P  plan-2  CAK  0.020
 24P  plan-2  OAN  0.020
 24P  plan-2  HAM  0.020
 24P  plan-2  HAL  0.020
 24P  plan-2  HAI  0.020
 24P  plan-2  HAJ  0.020

