# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  9 05:12:51 2020
#   Inital geometry file: a 121 line input string
#   Ligand name: N-[3-(4-phenyl-2-prop-2-enyl-phenoxy)propyl]propan-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)NCCCOc1ccc(cc1CC=C)c2ccccc2
#
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
 673  673  N-[3-(4-phenyl-2-prop-2-enyl-phenoxy)propyl]propan-2-amine  ligand  50  23  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_673
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
 673  CAA   C  C2    0  -0.533   1.0247   4.3697   1.1205
 673  CAB   C  CH3   0  -0.671  -8.2989  -0.0402   0.4335
 673  CAC   C  CH3   0  -0.656  -7.2602  -1.7149  -1.1071
 673  CAD   C  C1    0  -0.150   0.3654   3.2971   0.6994
 673  CAE   C  CR16  0  -0.270   7.0753  -1.4368  -0.1537
 673  CAF   C  CR16  0  -0.239   6.2473  -2.0260   0.7930
 673  CAG   C  CR16  0  -0.240   6.5373  -0.5381  -1.0658
 673  CAH   C  CR16  0  -0.315   4.8948  -1.7190   0.8273
 673  CAI   C  CR16  0  -0.315   5.1842  -0.2339  -1.0326
 673  CAJ   C  CR16  0  -0.314   1.9453  -1.4634   0.2344
 673  CAK   C  CR16  0  -0.364   0.5918  -1.1562   0.2572
 673  CAL   C  CR16  0  -0.350   2.4500   0.8013  -0.3171
 673  CAM   C  CH2   0  -0.574   0.6745   2.5596  -0.5712
 673  CAN   C  CH2   0  -0.479  -3.4780   0.2616   0.0469
 673  CAO   C  CH2   0  -0.263  -4.6316  -0.7279   0.1280
 673  CAP   C  CH2   0  -0.173  -2.1419  -0.4406   0.1645
 673  NAQ   N  NH1   0  -0.599  -5.9032  -0.0338   0.0630
 673  OAR   O  O2    0  -0.468  -1.1218   0.5313   0.0024
 673  CAS   C  CR6   0   0.091   4.3403  -0.8192  -0.0857
 673  CAT   C  CR6   0   0.081   2.9008  -0.4945  -0.0527
 673  CAU   C  CR6   0   0.050   1.1076   1.1399  -0.3031
 673  CAV   C  CR6   0   0.343   0.1665   0.1426  -0.0066
 673  CAW   C  CH1   0  -0.066  -7.0723  -0.9005   0.1665
 673  HAA   H  H     0   0.232   1.8444   4.7928   0.5513
 673  HAAA  H  H     0   0.236   0.7683   4.8650   2.0479
 673  HAB   H  HCH3  0   0.228  -9.1968  -0.6543   0.5043
 673  HABA  H  HCH3  0   0.228  -8.2020   0.5130   1.3702
 673  HABB  H  HCH3  0   0.219  -8.4451   0.6835  -0.3711
 673  HAC   H  HCH3  0   0.229  -6.4251  -2.3906  -1.2962
 673  HACA  H  HCH3  0   0.224  -8.1596  -2.3277  -1.0363
 673  HACB  H  HCH3  0   0.215  -7.3640  -1.0567  -1.9721
 673  HAD   H  H     0   0.247  -0.4499   2.9023   1.2981
 673  HAE   H  HCR6  0   0.256   8.1303  -1.6764  -0.1808
 673  HAF   H  HCR6  0   0.256   6.6574  -2.7211   1.5145
 673  HAG   H  HCR6  0   0.256   7.1710  -0.0771  -1.8124
 673  HAH   H  HCR6  0   0.251   4.2676  -2.1702   1.5861
 673  HAI   H  HCR6  0   0.252   4.7761   0.4523  -1.7646
 673  HAJ   H  HCR6  0   0.255   2.2476  -2.4855   0.4264
 673  HAK   H  HCR6  0   0.279  -0.1163  -1.9445   0.4732
 673  HAL   H  HCR6  0   0.246   3.1723   1.5825  -0.5268
 673  HAM   H  HCH2  0   0.260  -0.2068   2.5642  -1.2186
 673  HAMA  H  HCH2  0   0.255   1.4659   3.0816  -1.1130
 673  HAN   H  HCH2  0   0.235  -3.5304   0.8002  -0.9027
 673  HANA  H  HCH2  0   0.232  -3.5696   1.0023   0.8472
 673  HAO   H  HCH2  0   0.224  -4.5581  -1.4222  -0.7131
 673  HAOA  H  HCH2  0   0.190  -4.5346  -1.3412   1.0395
 673  HAP   H  HCH2  0   0.223  -2.0551  -0.9302   1.1413
 673  HAPA  H  HCH2  0   0.222  -2.0466  -1.2185  -0.6024
 673  HNAQ  H  HNH1  0   0.338  -5.9350   0.6296   0.8293
 673  HAW   H  HCH1  0   0.188  -6.9640  -1.6083   1.0061

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
 673  CAA  CAD   double    1.328  0.020  1.328
 673  CAB  CAW   single    1.522  0.020  1.522
 673  CAC  CAW   single    1.523  0.020  1.523
 673  CAD  CAM   single    1.501  0.020  1.501
 673  CAE  CAF   aromatic  1.389  0.020  1.389
 673  CAE  CAG   aromatic  1.389  0.020  1.389
 673  CAF  CAH   aromatic  1.387  0.020  1.387
 673  CAG  CAI   aromatic  1.387  0.020  1.387
 673  CAH  CAS   aromatic  1.397  0.020  1.397
 673  CAI  CAS   aromatic  1.397  0.020  1.397
 673  CAJ  CAK   aromatic  1.388  0.020  1.388
 673  CAJ  CAT   aromatic  1.391  0.020  1.391
 673  CAK  CAV   aromatic  1.392  0.020  1.392
 673  CAL  CAT   aromatic  1.397  0.020  1.397
 673  CAL  CAU   aromatic  1.385  0.020  1.385
 673  CAM  CAU   single    1.508  0.020  1.508
 673  CAN  CAO   single    1.522  0.020  1.522
 673  CAN  CAP   single    1.514  0.020  1.514
 673  CAO  NAQ   single    1.450  0.020  1.450
 673  CAP  OAR   single    1.418  0.020  1.418
 673  NAQ  CAW   single    1.459  0.020  1.459
 673  OAR  CAV   single    1.346  0.020  1.346
 673  CAS  CAT   single    1.476  0.020  1.476
 673  CAU  CAV   aromatic  1.403  0.020  1.403
 673  CAA  HAA   single    0.930  0.020  1.080
 673  CAA  HAAA  single    0.930  0.020  1.080
 673  CAB  HAB   single    0.970  0.020  1.090
 673  CAB  HABA  single    0.970  0.020  1.090
 673  CAB  HABB  single    0.970  0.020  1.090
 673  CAC  HAC   single    0.970  0.020  1.090
 673  CAC  HACA  single    0.970  0.020  1.090
 673  CAC  HACB  single    0.970  0.020  1.090
 673  CAD  HAD   single    0.930  0.020  1.080
 673  CAE  HAE   single    0.930  0.020  1.080
 673  CAF  HAF   single    0.930  0.020  1.080
 673  CAG  HAG   single    0.930  0.020  1.080
 673  CAH  HAH   single    0.930  0.020  1.080
 673  CAI  HAI   single    0.930  0.020  1.080
 673  CAJ  HAJ   single    0.930  0.020  1.080
 673  CAK  HAK   single    0.930  0.020  1.080
 673  CAL  HAL   single    0.930  0.020  1.080
 673  CAM  HAM   single    0.970  0.020  1.090
 673  CAM  HAMA  single    0.970  0.020  1.090
 673  CAN  HAN   single    0.970  0.020  1.090
 673  CAN  HANA  single    0.970  0.020  1.090
 673  CAO  HAO   single    0.970  0.020  1.090
 673  CAO  HAOA  single    0.970  0.020  1.090
 673  CAP  HAP   single    0.970  0.020  1.090
 673  CAP  HAPA  single    0.970  0.020  1.090
 673  NAQ  HNAQ  single    0.890  0.020  1.040
 673  CAW  HAW   single    0.970  0.020  1.090

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
 673  HAAA  CAA  HAA   116.78  3.000
 673  HAAA  CAA  CAD   121.59  3.000
 673  HAA   CAA  CAD   121.63  3.000
 673  HABB  CAB  HABA  107.95  3.000
 673  HABB  CAB  HAB   108.11  3.000
 673  HABA  CAB  HAB   107.62  3.000
 673  HABB  CAB  CAW   110.69  3.000
 673  HABA  CAB  CAW   111.42  3.000
 673  HAB   CAB  CAW   110.91  3.000
 673  HACB  CAC  HACA  108.16  3.000
 673  HACB  CAC  HAC   108.00  3.000
 673  HACA  CAC  HAC   107.13  3.000
 673  HACB  CAC  CAW   110.59  3.000
 673  HACA  CAC  CAW   110.35  3.000
 673  HAC   CAC  CAW   112.44  3.000
 673  HAD   CAD  CAM   116.28  3.000
 673  HAD   CAD  CAA   119.46  3.000
 673  CAM   CAD  CAA   124.27  3.000
 673  HAE   CAE  CAG   120.29  3.000
 673  HAE   CAE  CAF   120.29  3.000
 673  CAG   CAE  CAF   119.41  3.000
 673  HAF   CAF  CAH   119.66  3.000
 673  HAF   CAF  CAE   120.06  3.000
 673  CAH   CAF  CAE   120.28  3.000
 673  HAG   CAG  CAI   119.61  3.000
 673  HAG   CAG  CAE   120.12  3.000
 673  CAI   CAG  CAE   120.27  3.000
 673  HAH   CAH  CAS   119.77  3.000
 673  HAH   CAH  CAF   119.32  3.000
 673  CAS   CAH  CAF   120.90  3.000
 673  HAI   CAI  CAS   119.73  3.000
 673  HAI   CAI  CAG   119.36  3.000
 673  CAS   CAI  CAG   120.90  3.000
 673  HAJ   CAJ  CAT   120.16  3.000
 673  HAJ   CAJ  CAK   118.56  3.000
 673  CAT   CAJ  CAK   121.27  3.000
 673  HAK   CAK  CAV   121.19  3.000
 673  HAK   CAK  CAJ   118.71  3.000
 673  CAV   CAK  CAJ   120.09  3.000
 673  HAL   CAL  CAU   118.14  3.000
 673  HAL   CAL  CAT   119.33  3.000
 673  CAU   CAL  CAT   122.53  3.000
 673  HAMA  CAM  HAM   106.76  3.000
 673  HAMA  CAM  CAU   109.28  3.000
 673  HAM   CAM  CAU   109.91  3.000
 673  HAMA  CAM  CAD   109.53  3.000
 673  HAM   CAM  CAD   109.45  3.000
 673  CAU   CAM  CAD   111.78  3.000
 673  HANA  CAN  HAN   107.33  3.000
 673  HANA  CAN  CAP   109.33  3.000
 673  HAN   CAN  CAP   109.77  3.000
 673  HANA  CAN  CAO   109.73  3.000
 673  HAN   CAN  CAO   109.29  3.000
 673  CAP   CAN  CAO   111.30  3.000
 673  HAOA  CAO  HAO   106.07  3.000
 673  HAOA  CAO  NAQ   112.35  3.000
 673  HAO   CAO  NAQ   109.18  3.000
 673  HAOA  CAO  CAN   109.81  3.000
 673  HAO   CAO  CAN   108.72  3.000
 673  NAQ   CAO  CAN   110.55  3.000
 673  HAPA  CAP  HAP   107.42  3.000
 673  HAPA  CAP  OAR   110.10  3.000
 673  HAP   CAP  OAR   110.55  3.000
 673  HAPA  CAP  CAN   110.58  3.000
 673  HAP   CAP  CAN   110.26  3.000
 673  OAR   CAP  CAN   107.94  3.000
 673  HNAQ  NAQ  CAW   108.05  3.000
 673  HNAQ  NAQ  CAO   107.86  3.000
 673  CAW   NAQ  CAO   114.53  3.000
 673  CAV   OAR  CAP   119.44  3.000
 673  CAT   CAS  CAI   120.81  3.000
 673  CAT   CAS  CAH   120.95  3.000
 673  CAI   CAS  CAH   118.24  3.000
 673  CAS   CAT  CAL   120.96  3.000
 673  CAS   CAT  CAJ   121.43  3.000
 673  CAL   CAT  CAJ   117.61  3.000
 673  CAV   CAU  CAM   120.94  3.000
 673  CAV   CAU  CAL   118.60  3.000
 673  CAM   CAU  CAL   120.45  3.000
 673  CAU   CAV  OAR   116.00  3.000
 673  CAU   CAV  CAK   119.89  3.000
 673  OAR   CAV  CAK   124.11  3.000
 673  HAW   CAW  NAQ   110.88  3.000
 673  HAW   CAW  CAC   107.77  3.000
 673  NAQ   CAW  CAC   110.92  3.000
 673  HAW   CAW  CAB   107.96  3.000
 673  NAQ   CAW  CAB   108.82  3.000
 673  CAC   CAW  CAB   110.46  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
 673  CONST_01  CAS  CAH  CAF  CAE     0.00   0.0  0
 673  CONST_02  CAS  CAI  CAG  CAE     0.00   0.0  0
 673  CONST_03  CAI  CAG  CAE  CAF     0.00   0.0  0
 673  CONST_04  CAI  CAS  CAH  CAF     0.00   0.0  0
 673  CONST_05  CAT  CAS  CAH  CAF   180.00   0.0  0
 673  CONST_06  CAH  CAF  CAE  CAG     0.00   0.0  0
 673  CONST_07  CAH  CAS  CAI  CAG     0.00   0.0  0
 673  CONST_08  CAT  CAS  CAI  CAG   180.00   0.0  0
 673  CONST_13  CAU  CAV  CAK  CAJ     0.00   0.0  0
 673  CONST_14  CAU  CAL  CAT  CAJ     0.00   0.0  0
 673  CONST_15  CAL  CAT  CAJ  CAK     0.00   0.0  0
 673  CONST_16  CAS  CAT  CAJ  CAK   180.00   0.0  0
 673  CONST_17  CAL  CAU  CAV  CAK     0.00   0.0  0
 673  CONST_18  CAU  CAL  CAT  CAS   180.00   0.0  0
 673  CONST_19  CAV  CAK  CAJ  CAT     0.00   0.0  0
 673  CONST_20  CAV  CAU  CAL  CAT     0.00   0.0  0
 673  CONST_21  OAR  CAV  CAK  CAJ   180.00   0.0  0
 673  CONST_22  CAM  CAU  CAV  CAK   180.00   0.0  0
 673  CONST_23  OAR  CAV  CAU  CAL   180.00   0.0  0
 673  CONST_24  CAT  CAL  CAU  CAM   180.00   0.0  0
 673  CONST_25  HAH  CAH  CAF  CAE   180.00   0.0  0
 673  CONST_26  HAI  CAI  CAG  CAE   180.00   0.0  0
 673  CONST_27  HAG  CAG  CAE  CAF   180.00   0.0  0
 673  CONST_28  HAF  CAF  CAE  CAG   180.00   0.0  0
 673  CONST_29  HAE  CAE  CAF  CAH   180.00   0.0  0
 673  CONST_30  HAL  CAL  CAT  CAJ   180.00   0.0  0
 673  CONST_31  HAJ  CAJ  CAT  CAL   180.00   0.0  0
 673  CONST_32  HAK  CAK  CAJ  CAT   180.00   0.0  0
 673  Var_01    CAL  CAU  CAM  CAD  -100.10  30.0  2
 673  Var_02    CAU  CAV  OAR  CAP   173.92  30.0  2
 673  Var_03    CAU  CAM  CAD  CAA   117.35  30.0  3
 673  Var_04    HAP  CAP  OAR  CAV    62.91  30.0  1
 673  Var_05    CAO  NAQ  CAW  CAB   166.01  30.0  2
 673  Var_06    CAW  NAQ  CAO  CAN  -178.58  30.0  3
 673  Var_07    OAR  CAP  CAN  CAO   176.66  30.0  3
 673  Var_08    NAQ  CAO  CAN  CAP   177.91  30.0  3
 673  Var_09    HAA  CAA  CAD  CAM     0.47   0.0  2
 673  Var_10    HAC  CAC  CAW  CAB  -176.42  30.0  3
 673  Var_11    HAB  CAB  CAW  CAC    57.27  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
 673  plan-1  CAE   0.020
 673  plan-1  CAF   0.020
 673  plan-1  CAG   0.020
 673  plan-1  CAH   0.020
 673  plan-1  CAI   0.020
 673  plan-1  CAS   0.020
 673  plan-1  CAT   0.020
 673  plan-1  HAE   0.020
 673  plan-1  HAF   0.020
 673  plan-1  HAG   0.020
 673  plan-1  HAH   0.020
 673  plan-1  HAI   0.020
 673  plan-2  CAJ   0.020
 673  plan-2  CAK   0.020
 673  plan-2  CAL   0.020
 673  plan-2  CAM   0.020
 673  plan-2  OAR   0.020
 673  plan-2  CAS   0.020
 673  plan-2  CAT   0.020
 673  plan-2  CAU   0.020
 673  plan-2  CAV   0.020
 673  plan-2  HAJ   0.020
 673  plan-2  HAK   0.020
 673  plan-2  HAL   0.020
 673  plan-3  CAA   0.020
 673  plan-3  CAD   0.020
 673  plan-3  CAM   0.020
 673  plan-3  HAA   0.020
 673  plan-3  HAAA  0.020
 673  plan-3  HAD   0.020

